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 1fzw_1_G DATA FIRST_RESID 2 DATA SEQUENCE KRKGIILAGG SGTRLHPATL AISKQLLPVY DKPMIYYPLS TLMLAGIREI DATA SEQUENCE LIISTPQDTP RFQQLLGDGS NWGLDLQYAV QPSPDGLAQA FLIGESFIGN DATA SEQUENCE DLSALVLGDN LYYGHDFHEL LGSASQRQTG ASVFAYHVLD PERYGVVEFD DATA SEQUENCE QGGKAISLEE KPLEPKSNYA VTGLYFYDQQ VVDIARDLKP SPRGELEITD DATA SEQUENCE VNRAYLERGQ LSVEIMGRGY AWLDTGTHDS LLEAGQFIAT LENRQGLKVA DATA SEQUENCE CPEEIAYRQK WIDAAQLEKL AAPLAKNGYG QYLKRLLTET VY 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.610 176.600 0.017 0.000 0.988 2 K CA 0.000 56.288 56.287 0.001 0.000 0.838 2 K CB 0.000 32.486 32.500 -0.024 0.000 1.064 3 R N 3.644 124.164 120.500 0.033 0.000 2.532 3 R HA 0.432 4.772 4.340 -0.001 0.000 0.297 3 R C -0.953 175.379 176.300 0.054 0.000 0.984 3 R CA -0.828 55.310 56.100 0.064 0.000 0.884 3 R CB 1.229 31.601 30.300 0.121 0.000 1.182 3 R HN 0.602 nan 8.270 nan 0.000 0.442 4 K N 1.555 121.983 120.400 0.047 0.000 2.174 4 K HA 0.355 4.675 4.320 -0.001 0.000 0.275 4 K C -0.016 176.697 176.600 0.190 0.000 1.015 4 K CA -0.433 55.896 56.287 0.069 0.000 0.933 4 K CB 1.737 34.194 32.500 -0.072 0.000 1.025 4 K HN 0.705 nan 8.250 nan 0.000 0.463 5 G N 2.233 111.177 108.800 0.239 0.000 2.420 5 G HA2 0.640 4.600 3.960 -0.001 0.000 0.331 5 G HA3 0.640 4.600 3.960 -0.001 0.000 0.331 5 G C -0.727 174.234 174.900 0.103 0.000 1.168 5 G CA -0.690 44.497 45.100 0.145 0.000 0.936 5 G HN 0.476 nan 8.290 nan 0.000 0.479 6 I N 1.191 121.757 120.570 -0.008 0.000 2.465 6 I HA 0.387 4.557 4.170 -0.001 0.000 0.291 6 I C -0.626 175.420 176.117 -0.119 0.000 1.014 6 I CA -0.706 60.506 61.300 -0.146 0.000 1.093 6 I CB 2.406 40.280 38.000 -0.210 0.000 1.267 6 I HN 0.194 nan 8.210 nan 0.000 0.431 7 I N 6.405 126.882 120.570 -0.155 0.000 2.362 7 I HA 0.266 4.435 4.170 -0.001 0.000 0.289 7 I C -0.812 175.220 176.117 -0.142 0.000 0.994 7 I CA -0.738 60.496 61.300 -0.110 0.000 1.158 7 I CB 1.744 39.681 38.000 -0.105 0.000 1.315 7 I HN 0.279 nan 8.210 nan 0.000 0.451 8 L N 7.370 128.543 121.223 -0.084 0.000 2.255 8 L HA 0.598 4.938 4.340 -0.001 0.000 0.289 8 L C 0.242 177.085 176.870 -0.045 0.000 1.046 8 L CA -0.173 54.617 54.840 -0.083 0.000 0.816 8 L CB 0.894 42.918 42.059 -0.059 0.000 1.197 8 L HN 0.689 nan 8.230 nan 0.000 0.427 9 A N 4.251 127.023 122.820 -0.080 0.000 3.201 9 A HA 0.766 5.086 4.320 -0.001 0.000 0.312 9 A C 0.322 177.942 177.584 0.061 0.000 1.011 9 A CA 0.159 52.172 52.037 -0.040 0.000 0.987 9 A CB -0.327 18.494 19.000 -0.298 0.000 1.060 9 A HN 0.794 nan 8.150 nan 0.000 0.505 10 G N -0.734 108.101 108.800 0.058 0.000 3.212 10 G HA2 0.816 4.776 3.960 -0.001 0.000 0.188 10 G HA3 0.816 4.776 3.960 -0.001 0.000 0.188 10 G C 0.412 175.356 174.900 0.073 0.000 1.254 10 G CA -0.320 44.825 45.100 0.075 0.000 0.957 10 G HN 1.834 nan 8.290 nan 0.000 0.596 11 G N -1.878 106.954 108.800 0.053 0.000 2.710 11 G HA2 0.207 4.167 3.960 -0.001 0.000 0.668 11 G HA3 0.207 4.167 3.960 -0.001 0.000 0.668 11 G C 0.785 175.711 174.900 0.042 0.000 1.320 11 G CA 0.739 45.863 45.100 0.040 0.000 0.860 11 G HN 1.631 nan 8.290 nan 0.000 0.538 12 S N -1.174 114.537 115.700 0.019 0.000 2.506 12 S HA 0.454 4.924 4.470 -0.001 0.000 0.230 12 S C 2.094 176.708 174.600 0.024 0.000 1.066 12 S CA 1.371 59.574 58.200 0.006 0.000 0.940 12 S CB 0.680 63.851 63.200 -0.048 0.000 0.818 12 S HN 2.864 nan 8.310 nan 0.000 0.518 13 G N 1.010 109.818 108.800 0.013 0.000 2.134 13 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.209 13 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.209 13 G C 0.629 175.538 174.900 0.014 0.000 0.993 13 G CA 0.449 45.583 45.100 0.057 0.000 0.669 13 G HN 0.380 nan 8.290 nan 0.000 0.519 14 T N 0.792 115.264 114.554 -0.136 0.000 2.570 14 T HA -0.201 4.148 4.350 -0.001 0.000 0.266 14 T C 2.415 177.056 174.700 -0.099 0.000 1.071 14 T CA 1.774 63.732 62.100 -0.236 0.000 1.172 14 T CB -0.236 68.526 68.868 -0.176 0.000 0.864 14 T HN 0.577 nan 8.240 nan 0.000 0.421 15 R N 0.794 121.236 120.500 -0.097 0.000 2.261 15 R HA -0.025 4.315 4.340 -0.001 0.000 0.236 15 R C 1.190 177.333 176.300 -0.262 0.000 1.141 15 R CA 0.777 56.789 56.100 -0.147 0.000 1.001 15 R CB -0.488 29.726 30.300 -0.144 0.000 0.866 15 R HN 0.420 nan 8.270 nan 0.000 0.468 16 L N 1.066 122.246 121.223 -0.072 0.000 3.036 16 L HA 0.199 4.538 4.340 -0.001 0.000 0.237 16 L C -0.444 176.689 176.870 0.437 0.000 1.319 16 L CA -0.329 54.575 54.840 0.107 0.000 1.112 16 L CB -0.247 41.903 42.059 0.152 0.000 1.480 16 L HN 0.039 nan 8.230 nan 0.000 0.506 17 H N 0.902 120.073 119.070 0.168 0.000 2.479 17 H HA 0.342 4.898 4.556 -0.001 0.000 0.335 17 H C -1.629 173.809 175.328 0.183 0.000 1.142 17 H CA -1.838 54.297 56.048 0.146 0.000 1.234 17 H CB 1.557 31.360 29.762 0.069 0.000 1.503 17 H HN -0.082 nan 8.280 nan 0.000 0.510 18 P HA 0.227 nan 4.420 nan 0.000 0.262 18 P C 0.422 177.590 177.300 -0.220 0.000 1.651 18 P CA 0.065 62.993 63.100 -0.287 0.000 1.119 18 P CB 0.231 31.821 31.700 -0.183 0.000 1.552 19 A N 1.265 124.032 122.820 -0.088 0.000 1.883 19 A HA -0.167 4.153 4.320 -0.001 0.000 0.217 19 A C 2.075 179.631 177.584 -0.047 0.000 1.186 19 A CA 2.645 54.641 52.037 -0.070 0.000 0.624 19 A CB -1.696 17.284 19.000 -0.034 0.000 0.822 19 A HN 0.383 nan 8.150 nan 0.000 0.444 20 T N -1.851 112.698 114.554 -0.008 0.000 3.088 20 T HA 0.179 4.528 4.350 -0.001 0.000 0.259 20 T C 1.661 176.342 174.700 -0.031 0.000 1.122 20 T CA 0.627 62.741 62.100 0.022 0.000 1.095 20 T CB -0.408 68.541 68.868 0.134 0.000 0.930 20 T HN 0.279 nan 8.240 nan 0.000 0.508 21 L N 0.691 121.806 121.223 -0.181 0.000 2.123 21 L HA -0.270 4.069 4.340 -0.001 0.000 0.217 21 L C 3.026 179.865 176.870 -0.052 0.000 1.081 21 L CA 1.859 56.618 54.840 -0.136 0.000 0.772 21 L CB -0.577 41.356 42.059 -0.211 0.000 0.890 21 L HN 0.480 nan 8.230 nan 0.000 0.437 22 A N -1.077 121.709 122.820 -0.057 0.000 1.984 22 A HA 0.194 4.513 4.320 -0.001 0.000 0.214 22 A C 0.961 178.520 177.584 -0.040 0.000 1.173 22 A CA 0.482 52.492 52.037 -0.045 0.000 0.673 22 A CB 0.144 19.114 19.000 -0.050 0.000 0.830 22 A HN 0.388 nan 8.150 nan 0.000 0.453 23 I N -1.790 118.760 120.570 -0.034 0.000 2.722 23 I HA 0.532 4.702 4.170 -0.001 0.000 0.295 23 I C -0.209 175.900 176.117 -0.013 0.000 1.161 23 I CA -0.569 60.706 61.300 -0.042 0.000 1.032 23 I CB 2.095 40.066 38.000 -0.049 0.000 1.244 23 I HN -0.004 nan 8.210 nan 0.000 0.421 24 S N 4.825 120.508 115.700 -0.028 0.000 2.576 24 S HA 0.108 4.578 4.470 -0.001 0.000 0.272 24 S C 1.155 175.795 174.600 0.066 0.000 1.352 24 S CA 0.515 58.734 58.200 0.031 0.000 1.021 24 S CB 0.900 64.117 63.200 0.028 0.000 0.887 24 S HN 0.935 nan 8.310 nan 0.000 0.542 25 K N 1.837 122.302 120.400 0.109 0.000 2.097 25 K HA -0.111 4.209 4.320 -0.001 0.000 0.205 25 K C 1.667 178.348 176.600 0.136 0.000 1.050 25 K CA 1.611 57.964 56.287 0.110 0.000 0.938 25 K CB -0.253 32.308 32.500 0.102 0.000 0.718 25 K HN 0.686 nan 8.250 nan 0.000 0.442 26 Q N 0.443 120.369 119.800 0.210 0.000 2.488 26 Q HA 0.058 4.397 4.340 -0.001 0.000 0.211 26 Q C 1.388 177.573 176.000 0.310 0.000 0.967 26 Q CA 0.653 56.632 55.803 0.294 0.000 0.926 26 Q CB 0.184 29.152 28.738 0.384 0.000 0.992 26 Q HN 0.334 nan 8.270 nan 0.000 0.506 27 L N -0.543 120.774 121.223 0.158 0.000 2.585 27 L HA 0.178 4.518 4.340 -0.001 0.000 0.226 27 L C 0.203 177.091 176.870 0.030 0.000 1.113 27 L CA -0.180 54.687 54.840 0.045 0.000 0.876 27 L CB 0.124 42.107 42.059 -0.126 0.000 1.072 27 L HN 0.166 nan 8.230 nan 0.000 0.468 28 L N 1.434 122.688 121.223 0.052 0.000 2.439 28 L HA 0.193 4.532 4.340 -0.001 0.000 0.269 28 L C -2.025 174.872 176.870 0.044 0.000 1.179 28 L CA -1.828 53.033 54.840 0.035 0.000 0.828 28 L CB 0.100 42.189 42.059 0.049 0.000 1.106 28 L HN -0.190 nan 8.230 nan 0.000 0.467 29 P HA 0.086 nan 4.420 nan 0.000 0.275 29 P C -0.771 176.574 177.300 0.075 0.000 1.227 29 P CA -0.228 62.895 63.100 0.039 0.000 0.781 29 P CB 0.954 32.653 31.700 -0.002 0.000 0.906 30 V N 5.648 125.646 119.914 0.139 0.000 2.277 30 V HA 0.129 4.249 4.120 -0.001 0.000 0.269 30 V C 0.644 176.882 176.094 0.240 0.000 1.036 30 V CA 0.097 62.456 62.300 0.099 0.000 0.821 30 V CB -0.890 30.850 31.823 -0.138 0.000 1.052 30 V HN 0.688 nan 8.190 nan 0.000 0.462 31 Y N 4.544 124.873 120.300 0.049 0.000 2.765 31 Y HA -0.429 4.121 4.550 -0.000 0.000 0.475 31 Y C 1.317 177.252 175.900 0.060 0.000 1.123 31 Y CA 2.542 60.675 58.100 0.054 0.000 2.832 31 Y CB -0.954 37.543 38.460 0.062 0.000 1.104 31 Y HN 0.734 nan 8.280 nan 0.000 0.602 32 D N 0.944 121.257 120.400 -0.145 0.000 2.520 32 D HA 0.226 4.866 4.640 -0.001 0.000 0.223 32 D C -0.031 176.208 176.300 -0.102 0.000 1.186 32 D CA 0.533 54.353 54.000 -0.300 0.000 0.821 32 D CB 0.219 40.767 40.800 -0.419 0.000 1.072 32 D HN 0.715 nan 8.370 nan 0.000 0.518 33 K N -0.871 119.517 120.400 -0.021 0.000 2.555 33 K HA 0.586 4.906 4.320 -0.001 0.000 0.279 33 K C -3.495 173.027 176.600 -0.130 0.000 0.986 33 K CA -1.887 54.289 56.287 -0.184 0.000 0.880 33 K CB 1.720 34.123 32.500 -0.163 0.000 1.474 33 K HN -0.352 nan 8.250 nan 0.000 0.433 34 P HA 0.049 nan 4.420 nan 0.000 0.271 34 P C 0.495 177.889 177.300 0.156 0.000 1.216 34 P CA -0.465 62.563 63.100 -0.121 0.000 0.776 34 P CB 0.517 32.081 31.700 -0.227 0.000 0.881 35 M N 4.410 124.160 119.600 0.250 0.000 2.108 35 M HA -0.183 4.296 4.480 -0.001 0.000 0.257 35 M C 1.563 178.135 176.300 0.453 0.000 1.071 35 M CA 1.892 57.405 55.300 0.355 0.000 1.093 35 M CB -1.181 31.541 32.600 0.204 0.000 1.345 35 M HN 0.356 nan 8.290 nan 0.000 0.403 36 I N -0.592 120.216 120.570 0.396 0.000 2.423 36 I HA -0.326 3.843 4.170 -0.001 0.000 0.254 36 I C 1.503 177.894 176.117 0.457 0.000 1.151 36 I CA 1.091 62.627 61.300 0.394 0.000 1.421 36 I CB -0.269 37.971 38.000 0.400 0.000 1.079 36 I HN 0.302 nan 8.210 nan 0.000 0.431 37 Y N 0.474 120.911 120.300 0.229 0.000 2.181 37 Y HA -0.314 4.235 4.550 -0.001 0.000 0.284 37 Y C 2.327 178.250 175.900 0.038 0.000 1.179 37 Y CA 1.425 59.585 58.100 0.101 0.000 1.179 37 Y CB -1.587 36.848 38.460 -0.042 0.000 0.973 37 Y HN 0.271 nan 8.280 nan 0.000 0.519 38 Y N -0.246 120.243 120.300 0.315 0.000 2.089 38 Y HA -0.155 4.395 4.550 -0.001 0.000 0.282 38 Y C 0.055 176.108 175.900 0.256 0.000 1.139 38 Y CA 1.500 59.755 58.100 0.259 0.000 1.123 38 Y CB -2.265 36.321 38.460 0.211 0.000 0.980 38 Y HN 0.090 nan 8.280 nan 0.000 0.493 39 P HA -0.135 nan 4.420 nan 0.000 0.219 39 P C 1.825 179.258 177.300 0.221 0.000 1.150 39 P CA 1.151 64.427 63.100 0.293 0.000 0.814 39 P CB -0.007 31.833 31.700 0.233 0.000 0.787 40 L N 0.513 121.860 121.223 0.207 0.000 2.012 40 L HA -0.133 4.206 4.340 -0.001 0.000 0.210 40 L C 2.415 179.384 176.870 0.166 0.000 1.073 40 L CA 2.128 57.069 54.840 0.169 0.000 0.748 40 L CB -1.443 40.719 42.059 0.172 0.000 0.891 40 L HN -0.144 nan 8.230 nan 0.000 0.431 41 S N -1.114 114.679 115.700 0.156 0.000 2.382 41 S HA -0.197 4.273 4.470 -0.001 0.000 0.228 41 S C 1.804 176.520 174.600 0.193 0.000 1.027 41 S CA 1.650 59.934 58.200 0.140 0.000 0.991 41 S CB -0.588 62.677 63.200 0.108 0.000 0.823 41 S HN 0.617 nan 8.310 nan 0.000 0.469 42 T N 2.970 117.672 114.554 0.246 0.000 2.684 42 T HA -0.043 4.306 4.350 -0.001 0.000 0.267 42 T C 1.740 176.508 174.700 0.114 0.000 1.036 42 T CA 1.122 63.364 62.100 0.237 0.000 1.148 42 T CB -0.497 68.550 68.868 0.297 0.000 0.863 42 T HN 0.259 nan 8.240 nan 0.000 0.436 43 L N 0.097 121.395 121.223 0.125 0.000 2.042 43 L HA -0.130 4.209 4.340 -0.001 0.000 0.210 43 L C 2.717 179.695 176.870 0.180 0.000 1.076 43 L CA 1.450 56.359 54.840 0.114 0.000 0.749 43 L CB -0.538 41.584 42.059 0.106 0.000 0.893 43 L HN 0.338 nan 8.230 nan 0.000 0.432 44 M N -0.563 119.174 119.600 0.227 0.000 2.108 44 M HA -0.246 4.234 4.480 -0.001 0.000 0.261 44 M C 2.256 178.687 176.300 0.218 0.000 1.066 44 M CA 1.769 57.276 55.300 0.345 0.000 1.107 44 M CB -0.429 32.352 32.600 0.303 0.000 1.356 44 M HN 0.208 nan 8.290 nan 0.000 0.406 45 L N -0.237 121.068 121.223 0.136 0.000 2.187 45 L HA -0.162 4.177 4.340 -0.001 0.000 0.213 45 L C 2.527 179.377 176.870 -0.034 0.000 1.100 45 L CA 0.827 55.739 54.840 0.119 0.000 0.765 45 L CB -0.824 41.309 42.059 0.122 0.000 0.904 45 L HN 0.308 nan 8.230 nan 0.000 0.437 46 A N -0.501 122.311 122.820 -0.013 0.000 2.235 46 A HA 0.260 4.580 4.320 -0.001 0.000 0.208 46 A C 1.831 179.458 177.584 0.072 0.000 1.172 46 A CA 0.831 52.854 52.037 -0.024 0.000 0.786 46 A CB -0.422 18.648 19.000 0.117 0.000 0.804 46 A HN 0.533 nan 8.150 nan 0.000 0.479 47 G N -1.224 107.698 108.800 0.203 0.000 2.175 47 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.244 47 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.244 47 G C 0.092 175.197 174.900 0.342 0.000 0.982 47 G CA 0.159 45.453 45.100 0.325 0.000 0.641 47 G HN 0.454 nan 8.290 nan 0.000 0.527 48 I N 0.471 121.213 120.570 0.286 0.000 2.325 48 I HA 0.411 4.581 4.170 -0.001 0.000 0.291 48 I C 1.473 177.622 176.117 0.053 0.000 1.019 48 I CA -0.470 60.916 61.300 0.143 0.000 1.302 48 I CB 1.251 39.332 38.000 0.134 0.000 1.401 48 I HN 0.070 nan 8.210 nan 0.000 0.485 49 R N 3.281 123.691 120.500 -0.149 0.000 2.394 49 R HA 0.160 4.499 4.340 -0.001 0.000 0.220 49 R C 0.207 176.427 176.300 -0.133 0.000 0.887 49 R CA -0.027 55.880 56.100 -0.322 0.000 1.034 49 R CB 0.615 30.514 30.300 -0.669 0.000 1.179 49 R HN 0.544 nan 8.270 nan 0.000 0.561 50 E N 1.769 121.942 120.200 -0.046 0.000 2.114 50 E HA 0.346 4.696 4.350 -0.001 0.000 0.266 50 E C -1.135 175.590 176.600 0.208 0.000 0.896 50 E CA -0.280 56.148 56.400 0.047 0.000 0.750 50 E CB 0.780 30.465 29.700 -0.025 0.000 1.121 50 E HN 0.058 nan 8.360 nan 0.000 0.413 51 I N 4.596 125.274 120.570 0.180 0.000 2.533 51 I HA 0.261 4.431 4.170 -0.001 0.000 0.290 51 I C -1.090 174.904 176.117 -0.206 0.000 1.056 51 I CA -1.196 60.153 61.300 0.081 0.000 1.057 51 I CB 1.849 39.847 38.000 -0.004 0.000 1.240 51 I HN 0.447 nan 8.210 nan 0.000 0.423 52 L N 7.728 128.598 121.223 -0.588 0.000 2.265 52 L HA 0.551 4.890 4.340 -0.001 0.000 0.289 52 L C -0.690 175.851 176.870 -0.549 0.000 1.033 52 L CA -0.039 54.269 54.840 -0.886 0.000 0.814 52 L CB 0.763 41.864 42.059 -1.597 0.000 1.203 52 L HN 0.389 nan 8.230 nan 0.000 0.423 53 I N 6.789 127.035 120.570 -0.539 0.000 2.297 53 I HA 0.309 4.478 4.170 -0.001 0.000 0.291 53 I C -0.289 175.671 176.117 -0.261 0.000 1.033 53 I CA -0.156 60.901 61.300 -0.406 0.000 1.253 53 I CB 0.696 38.426 38.000 -0.450 0.000 1.396 53 I HN 0.503 nan 8.210 nan 0.000 0.476 54 I N 5.692 126.130 120.570 -0.220 0.000 2.354 54 I HA 0.427 4.597 4.170 -0.001 0.000 0.292 54 I C 0.249 176.320 176.117 -0.076 0.000 0.989 54 I CA 0.072 61.295 61.300 -0.129 0.000 1.188 54 I CB 1.713 39.625 38.000 -0.147 0.000 1.342 54 I HN 0.527 nan 8.210 nan 0.000 0.457 55 S N 2.686 118.395 115.700 0.015 0.000 2.819 55 S HA 0.547 5.017 4.470 -0.001 0.000 0.299 55 S C -0.396 174.265 174.600 0.101 0.000 1.192 55 S CA -0.511 57.746 58.200 0.096 0.000 0.847 55 S CB 1.660 65.016 63.200 0.261 0.000 1.224 55 S HN 0.731 nan 8.310 nan 0.000 0.537 56 T N 0.642 115.271 114.554 0.126 0.000 2.828 56 T HA 0.399 4.749 4.350 -0.001 0.000 0.290 56 T C -2.124 172.621 174.700 0.076 0.000 1.019 56 T CA -1.052 61.097 62.100 0.083 0.000 1.031 56 T CB 0.236 69.150 68.868 0.078 0.000 1.001 56 T HN 0.299 nan 8.240 nan 0.000 0.531 57 P HA -0.187 nan 4.420 nan 0.000 0.216 57 P C 1.923 179.243 177.300 0.034 0.000 1.150 57 P CA 1.178 64.301 63.100 0.038 0.000 0.843 57 P CB -0.010 31.705 31.700 0.025 0.000 0.787 58 Q N -1.039 118.780 119.800 0.032 0.000 2.187 58 Q HA -0.095 4.245 4.340 -0.001 0.000 0.199 58 Q C 1.135 177.137 176.000 0.003 0.000 0.957 58 Q CA 1.457 57.268 55.803 0.013 0.000 0.857 58 Q CB -1.133 27.610 28.738 0.009 0.000 0.929 58 Q HN 0.250 nan 8.270 nan 0.000 0.453 59 D N 1.071 121.493 120.400 0.035 0.000 2.249 59 D HA -0.013 4.627 4.640 -0.001 0.000 0.205 59 D C 1.527 177.871 176.300 0.073 0.000 0.962 59 D CA 1.162 55.166 54.000 0.008 0.000 0.860 59 D CB 0.070 40.938 40.800 0.113 0.000 0.955 59 D HN 0.245 nan 8.370 nan 0.000 0.505 60 T N 1.590 116.239 114.554 0.158 0.000 2.665 60 T HA -0.121 4.229 4.350 -0.001 0.000 0.268 60 T C -0.921 173.803 174.700 0.041 0.000 1.035 60 T CA 1.236 63.456 62.100 0.199 0.000 1.151 60 T CB -1.003 67.948 68.868 0.138 0.000 0.862 60 T HN 0.183 nan 8.240 nan 0.000 0.438 61 P HA -0.038 nan 4.420 nan 0.000 0.218 61 P C 1.364 178.591 177.300 -0.123 0.000 1.148 61 P CA 1.163 64.204 63.100 -0.098 0.000 0.822 61 P CB -0.058 31.599 31.700 -0.072 0.000 0.784 62 R N -1.799 118.617 120.500 -0.140 0.000 2.093 62 R HA 0.027 4.367 4.340 -0.001 0.000 0.224 62 R C 2.280 178.454 176.300 -0.211 0.000 1.101 62 R CA 1.011 56.987 56.100 -0.207 0.000 0.979 62 R CB -0.838 29.285 30.300 -0.295 0.000 0.877 62 R HN 0.220 nan 8.270 nan 0.000 0.441 63 F N 1.576 121.521 119.950 -0.008 0.000 2.134 63 F HA -0.194 4.332 4.527 -0.001 0.000 0.299 63 F C 2.639 178.408 175.800 -0.051 0.000 1.097 63 F CA 1.265 59.302 58.000 0.062 0.000 1.264 63 F CB -0.173 38.946 39.000 0.198 0.000 1.001 63 F HN 0.025 nan 8.300 nan 0.000 0.479 64 Q N -0.113 119.563 119.800 -0.206 0.000 2.124 64 Q HA -0.286 4.053 4.340 -0.001 0.000 0.202 64 Q C 2.254 178.123 176.000 -0.219 0.000 0.977 64 Q CA 1.657 57.124 55.803 -0.559 0.000 0.850 64 Q CB -0.354 27.930 28.738 -0.757 0.000 0.901 64 Q HN 0.527 nan 8.270 nan 0.000 0.429 65 Q N 0.426 120.141 119.800 -0.141 0.000 2.124 65 Q HA -0.189 4.151 4.340 -0.001 0.000 0.202 65 Q C 2.071 178.046 176.000 -0.041 0.000 0.977 65 Q CA 0.954 56.704 55.803 -0.088 0.000 0.850 65 Q CB 0.030 28.719 28.738 -0.082 0.000 0.901 65 Q HN 0.308 nan 8.270 nan 0.000 0.429 66 L N -0.007 121.218 121.223 0.003 0.000 2.044 66 L HA -0.059 4.281 4.340 -0.001 0.000 0.205 66 L C 1.693 178.602 176.870 0.065 0.000 1.075 66 L CA 1.666 56.547 54.840 0.068 0.000 0.747 66 L CB -0.035 42.113 42.059 0.149 0.000 0.903 66 L HN 0.270 nan 8.230 nan 0.000 0.435 67 L N -1.310 119.954 121.223 0.069 0.000 2.638 67 L HA 0.441 4.780 4.340 -0.001 0.000 0.232 67 L C 1.370 178.162 176.870 -0.131 0.000 1.099 67 L CA 0.137 54.948 54.840 -0.048 0.000 0.883 67 L CB -0.598 41.536 42.059 0.125 0.000 1.136 67 L HN 0.411 nan 8.230 nan 0.000 0.492 68 G N 2.166 110.939 108.800 -0.045 0.000 2.578 68 G HA2 -0.401 3.559 3.960 -0.001 0.000 0.275 68 G HA3 -0.401 3.559 3.960 -0.001 0.000 0.275 68 G C 0.321 175.268 174.900 0.077 0.000 1.271 68 G CA 0.455 45.528 45.100 -0.044 0.000 0.941 68 G HN 0.510 nan 8.290 nan 0.000 0.564 69 D N 0.334 120.753 120.400 0.031 0.000 2.349 69 D HA 0.350 4.989 4.640 -0.001 0.000 0.224 69 D C 1.914 178.215 176.300 0.001 0.000 1.029 69 D CA 1.398 55.441 54.000 0.071 0.000 0.879 69 D CB -0.381 40.448 40.800 0.048 0.000 0.906 69 D HN 2.209 nan 8.370 nan 0.000 0.528 70 G N 0.305 109.054 108.800 -0.085 0.000 2.234 70 G HA2 -0.408 3.552 3.960 -0.001 0.000 0.260 70 G HA3 -0.408 3.552 3.960 -0.001 0.000 0.260 70 G C 1.366 176.235 174.900 -0.052 0.000 0.987 70 G CA 1.062 46.094 45.100 -0.114 0.000 0.625 70 G HN 0.685 nan 8.290 nan 0.000 0.532 71 S N 0.767 116.445 115.700 -0.036 0.000 2.402 71 S HA -0.185 4.285 4.470 -0.001 0.000 0.233 71 S C 1.903 176.527 174.600 0.039 0.000 1.030 71 S CA 1.728 59.933 58.200 0.008 0.000 1.003 71 S CB -0.352 62.850 63.200 0.004 0.000 0.813 71 S HN 0.539 nan 8.310 nan 0.000 0.477 72 N N 0.315 119.003 118.700 -0.020 0.000 2.331 72 N HA -0.020 4.720 4.740 -0.001 0.000 0.180 72 N C 0.167 175.859 175.510 0.303 0.000 1.019 72 N CA 0.924 54.010 53.050 0.060 0.000 0.881 72 N CB -0.270 38.187 38.487 -0.051 0.000 0.972 72 N HN 0.634 nan 8.380 nan 0.000 0.435 73 W N 0.377 121.731 121.300 0.089 0.000 3.067 73 W HA 0.456 5.116 4.660 -0.000 0.000 0.417 73 W C 1.016 177.639 176.519 0.172 0.000 1.029 73 W CA -0.748 56.672 57.345 0.126 0.000 1.992 73 W CB -0.961 28.565 29.460 0.109 0.000 1.122 73 W HN 0.016 nan 8.180 nan 0.000 0.681 74 G N 1.204 110.190 108.800 0.309 0.000 2.225 74 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.267 74 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.267 74 G C -0.021 174.905 174.900 0.043 0.000 1.024 74 G CA 0.422 45.639 45.100 0.194 0.000 0.784 74 G HN 0.246 nan 8.290 nan 0.000 0.507 75 L N -0.977 120.292 121.223 0.078 0.000 2.304 75 L HA 0.708 5.048 4.340 -0.001 0.000 0.268 75 L C -0.286 176.572 176.870 -0.021 0.000 1.010 75 L CA -1.131 53.703 54.840 -0.010 0.000 0.813 75 L CB 1.610 43.727 42.059 0.096 0.000 1.315 75 L HN 0.072 nan 8.230 nan 0.000 0.445 76 D N 1.761 122.139 120.400 -0.036 0.000 2.462 76 D HA 0.379 5.018 4.640 -0.001 0.000 0.249 76 D C -1.112 175.191 176.300 0.004 0.000 1.117 76 D CA -0.181 53.813 54.000 -0.010 0.000 0.900 76 D CB 0.533 41.322 40.800 -0.018 0.000 1.039 76 D HN 0.275 nan 8.370 nan 0.000 0.516 77 L N 3.111 124.321 121.223 -0.022 0.000 2.272 77 L HA 0.441 4.780 4.340 -0.001 0.000 0.289 77 L C 0.388 177.163 176.870 -0.159 0.000 1.032 77 L CA -0.566 54.200 54.840 -0.123 0.000 0.810 77 L CB 1.439 43.429 42.059 -0.116 0.000 1.205 77 L HN 0.255 nan 8.230 nan 0.000 0.422 78 Q N 2.358 121.965 119.800 -0.322 0.000 2.399 78 Q HA 0.595 4.934 4.340 -0.001 0.000 0.276 78 Q C -1.758 173.871 176.000 -0.619 0.000 1.098 78 Q CA -0.791 54.851 55.803 -0.268 0.000 0.827 78 Q CB 2.963 31.655 28.738 -0.076 0.000 1.386 78 Q HN 0.340 nan 8.270 nan 0.000 0.443 79 Y N -0.483 119.766 120.300 -0.085 0.000 2.512 79 Y HA 0.805 5.355 4.550 -0.001 0.000 0.348 79 Y C -0.411 175.440 175.900 -0.081 0.000 0.990 79 Y CA -0.870 57.179 58.100 -0.085 0.000 1.033 79 Y CB 2.306 40.751 38.460 -0.026 0.000 1.259 79 Y HN 0.700 nan 8.280 nan 0.000 0.461 80 A N 1.069 123.911 122.820 0.036 0.000 2.587 80 A HA 0.833 5.153 4.320 -0.001 0.000 0.293 80 A C -1.926 175.670 177.584 0.020 0.000 1.087 80 A CA -0.769 51.274 52.037 0.010 0.000 0.692 80 A CB 1.209 20.178 19.000 -0.051 0.000 1.291 80 A HN 0.457 nan 8.150 nan 0.000 0.407 81 V N 1.033 120.959 119.914 0.020 0.000 2.532 81 V HA 0.475 4.595 4.120 -0.001 0.000 0.295 81 V C 0.116 176.214 176.094 0.007 0.000 1.041 81 V CA -0.340 61.975 62.300 0.026 0.000 0.926 81 V CB 1.562 33.404 31.823 0.032 0.000 0.992 81 V HN 0.889 nan 8.190 nan 0.000 0.457 82 Q N 6.196 126.002 119.800 0.009 0.000 2.431 82 Q HA 0.330 4.669 4.340 -0.001 0.000 0.249 82 Q C -1.756 174.252 176.000 0.013 0.000 1.025 82 Q CA -1.759 54.046 55.803 0.003 0.000 0.835 82 Q CB 1.812 30.548 28.738 -0.003 0.000 1.207 82 Q HN 0.491 nan 8.270 nan 0.000 0.490 83 P HA -0.078 nan 4.420 nan 0.000 0.221 83 P C -0.555 176.753 177.300 0.013 0.000 1.150 83 P CA 0.766 63.875 63.100 0.014 0.000 0.800 83 P CB 0.399 32.106 31.700 0.011 0.000 0.787 84 S N -1.422 114.284 115.700 0.010 0.000 2.556 84 S HA 0.473 4.943 4.470 -0.001 0.000 0.271 84 S C -3.075 171.529 174.600 0.007 0.000 1.135 84 S CA -1.827 56.378 58.200 0.009 0.000 0.858 84 S CB 1.669 64.872 63.200 0.006 0.000 1.114 84 S HN -0.125 nan 8.310 nan 0.000 0.468 85 P HA 0.286 nan 4.420 nan 0.000 0.249 85 P C -0.889 176.413 177.300 0.004 0.000 1.737 85 P CA 0.047 63.151 63.100 0.007 0.000 1.128 85 P CB -0.351 31.353 31.700 0.008 0.000 1.942 86 D N 1.843 122.245 120.400 0.003 0.000 2.561 86 D HA 0.340 4.979 4.640 -0.001 0.000 0.232 86 D C 1.174 177.476 176.300 0.004 0.000 1.198 86 D CA 0.496 54.498 54.000 0.003 0.000 0.826 86 D CB 0.055 40.857 40.800 0.003 0.000 0.992 86 D HN 0.443 nan 8.370 nan 0.000 0.490 87 G N -0.043 108.760 108.800 0.005 0.000 2.592 87 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.685 87 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.685 87 G C 0.619 175.519 174.900 0.000 0.000 1.278 87 G CA -0.848 44.257 45.100 0.008 0.000 0.822 87 G HN 0.146 nan 8.290 nan 0.000 0.652 88 L N 0.729 121.954 121.223 0.004 0.000 2.131 88 L HA -0.005 4.335 4.340 -0.001 0.000 0.210 88 L C 3.105 179.956 176.870 -0.032 0.000 1.092 88 L CA 2.020 56.851 54.840 -0.016 0.000 0.759 88 L CB -0.703 41.353 42.059 -0.005 0.000 0.903 88 L HN 0.886 nan 8.230 nan 0.000 0.435 89 A N -0.312 122.516 122.820 0.013 0.000 2.168 89 A HA -0.133 4.187 4.320 -0.001 0.000 0.215 89 A C 2.180 179.818 177.584 0.090 0.000 1.152 89 A CA 0.736 52.826 52.037 0.088 0.000 0.716 89 A CB -0.336 18.713 19.000 0.082 0.000 0.794 89 A HN 0.507 nan 8.150 nan 0.000 0.465 90 Q N -0.484 119.326 119.800 0.016 0.000 2.364 90 Q HA -0.070 4.270 4.340 -0.001 0.000 0.207 90 Q C 2.200 178.168 176.000 -0.052 0.000 0.970 90 Q CA 0.814 56.619 55.803 0.003 0.000 0.888 90 Q CB -0.381 28.351 28.738 -0.010 0.000 0.951 90 Q HN 0.711 nan 8.270 nan 0.000 0.469 91 A N 0.518 123.240 122.820 -0.164 0.000 2.032 91 A HA -0.173 4.147 4.320 -0.001 0.000 0.221 91 A C 1.584 178.952 177.584 -0.360 0.000 1.165 91 A CA 1.164 53.004 52.037 -0.329 0.000 0.645 91 A CB -0.637 18.049 19.000 -0.524 0.000 0.807 91 A HN 0.346 nan 8.150 nan 0.000 0.453 92 F N -0.565 119.360 119.950 -0.041 0.000 2.512 92 F HA 0.095 4.622 4.527 -0.001 0.000 0.296 92 F C 1.942 177.733 175.800 -0.016 0.000 1.110 92 F CA 0.494 58.474 58.000 -0.032 0.000 1.446 92 F CB -0.084 38.871 39.000 -0.076 0.000 1.092 92 F HN 0.105 nan 8.300 nan 0.000 0.554 93 L N -0.464 120.838 121.223 0.132 0.000 2.068 93 L HA -0.112 4.228 4.340 -0.001 0.000 0.204 93 L C 2.265 179.162 176.870 0.044 0.000 1.076 93 L CA 1.005 55.891 54.840 0.076 0.000 0.753 93 L CB -0.663 41.426 42.059 0.049 0.000 0.910 93 L HN 0.080 nan 8.230 nan 0.000 0.439 94 I N 0.571 121.147 120.570 0.010 0.000 2.118 94 I HA -0.238 3.932 4.170 -0.001 0.000 0.241 94 I C 2.077 178.192 176.117 -0.003 0.000 1.070 94 I CA 1.742 63.034 61.300 -0.013 0.000 1.327 94 I CB -0.676 37.294 38.000 -0.051 0.000 1.034 94 I HN 0.289 nan 8.210 nan 0.000 0.405 95 G N -0.171 108.625 108.800 -0.008 0.000 3.383 95 G HA2 -0.032 3.928 3.960 -0.001 0.000 0.251 95 G HA3 -0.032 3.928 3.960 -0.001 0.000 0.251 95 G C 1.206 176.208 174.900 0.171 0.000 1.203 95 G CA -0.068 45.068 45.100 0.059 0.000 0.852 95 G HN 0.453 nan 8.290 nan 0.000 0.531 96 E N 0.694 120.970 120.200 0.128 0.000 2.058 96 E HA -0.165 4.185 4.350 -0.001 0.000 0.194 96 E C 2.201 178.872 176.600 0.118 0.000 0.997 96 E CA 1.619 58.096 56.400 0.128 0.000 0.801 96 E CB -0.010 29.743 29.700 0.088 0.000 0.746 96 E HN 0.383 nan 8.360 nan 0.000 0.450 97 S N 0.086 115.853 115.700 0.111 0.000 2.436 97 S HA -0.056 4.414 4.470 -0.001 0.000 0.228 97 S C 1.514 176.177 174.600 0.105 0.000 1.014 97 S CA 0.512 58.764 58.200 0.087 0.000 0.950 97 S CB -0.381 62.860 63.200 0.069 0.000 0.784 97 S HN 0.398 nan 8.310 nan 0.000 0.504 98 F N 2.694 122.651 119.950 0.011 0.000 2.126 98 F HA -0.066 4.461 4.527 -0.001 0.000 0.299 98 F C 1.757 177.566 175.800 0.014 0.000 1.096 98 F CA 1.227 59.228 58.000 0.002 0.000 1.255 98 F CB -0.316 38.675 39.000 -0.015 0.000 0.997 98 F HN 0.093 nan 8.300 nan 0.000 0.479 99 I N -0.149 120.478 120.570 0.095 0.000 2.286 99 I HA -0.035 4.134 4.170 -0.001 0.000 0.245 99 I C 2.157 178.241 176.117 -0.055 0.000 1.104 99 I CA 0.810 62.116 61.300 0.009 0.000 1.397 99 I CB -1.267 36.840 38.000 0.177 0.000 1.072 99 I HN 0.443 nan 8.210 nan 0.000 0.417 100 G N 1.701 110.494 108.800 -0.011 0.000 2.651 100 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.315 100 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.315 100 G C 0.328 175.228 174.900 -0.001 0.000 1.258 100 G CA 0.511 45.602 45.100 -0.015 0.000 1.002 100 G HN 0.424 nan 8.290 nan 0.000 0.551 101 N N 2.745 121.437 118.700 -0.014 0.000 2.839 101 N HA 0.289 5.029 4.740 -0.001 0.000 0.314 101 N C -0.791 174.718 175.510 -0.001 0.000 1.449 101 N CA 0.103 53.153 53.050 -0.001 0.000 1.050 101 N CB 0.467 38.952 38.487 -0.004 0.000 1.364 101 N HN 0.469 nan 8.380 nan 0.000 0.512 102 D N 0.161 120.562 120.400 0.003 0.000 2.450 102 D HA 0.397 5.037 4.640 -0.001 0.000 0.238 102 D C 0.512 176.843 176.300 0.051 0.000 1.020 102 D CA -0.508 53.497 54.000 0.007 0.000 1.010 102 D CB 2.389 43.169 40.800 -0.033 0.000 1.342 102 D HN -0.057 nan 8.370 nan 0.000 0.530 103 L N 0.723 121.985 121.223 0.064 0.000 2.473 103 L HA 0.213 4.553 4.340 -0.001 0.000 0.268 103 L C 0.930 177.886 176.870 0.143 0.000 1.215 103 L CA 0.292 55.198 54.840 0.111 0.000 0.823 103 L CB 0.498 42.614 42.059 0.095 0.000 1.099 103 L HN 0.427 nan 8.230 nan 0.000 0.483 104 S N 0.583 116.412 115.700 0.215 0.000 2.651 104 S HA 0.924 5.394 4.470 -0.001 0.000 0.279 104 S C -1.027 173.714 174.600 0.235 0.000 1.148 104 S CA -0.558 57.793 58.200 0.251 0.000 0.837 104 S CB 2.230 65.650 63.200 0.367 0.000 1.138 104 S HN 0.831 nan 8.310 nan 0.000 0.478 105 A N 0.373 123.281 122.820 0.148 0.000 2.486 105 A HA 0.803 5.122 4.320 -0.001 0.000 0.300 105 A C -1.676 175.914 177.584 0.009 0.000 1.048 105 A CA -0.628 51.346 52.037 -0.105 0.000 0.696 105 A CB 1.575 20.321 19.000 -0.424 0.000 1.278 105 A HN 1.399 nan 8.150 nan 0.000 0.405 106 L N 2.424 123.674 121.223 0.046 0.000 2.385 106 L HA 0.851 5.190 4.340 -0.001 0.000 0.273 106 L C -1.313 175.631 176.870 0.124 0.000 0.990 106 L CA -0.628 54.272 54.840 0.101 0.000 0.821 106 L CB 1.800 43.991 42.059 0.220 0.000 1.279 106 L HN 0.822 nan 8.230 nan 0.000 0.412 107 V N 5.882 125.840 119.914 0.074 0.000 2.735 107 V HA 0.571 4.690 4.120 -0.001 0.000 0.310 107 V C -0.609 175.563 176.094 0.131 0.000 1.061 107 V CA -0.740 61.624 62.300 0.108 0.000 0.913 107 V CB 2.214 34.083 31.823 0.076 0.000 1.005 107 V HN 0.761 nan 8.190 nan 0.000 0.428 108 L N 5.247 126.581 121.223 0.185 0.000 2.371 108 L HA 0.434 4.773 4.340 -0.001 0.000 0.272 108 L C 1.730 178.686 176.870 0.143 0.000 1.124 108 L CA 0.267 55.206 54.840 0.165 0.000 0.816 108 L CB 0.959 43.146 42.059 0.214 0.000 1.129 108 L HN 0.810 nan 8.230 nan 0.000 0.448 109 G N 0.646 109.508 108.800 0.104 0.000 2.598 109 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.215 109 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.215 109 G C 0.664 175.650 174.900 0.144 0.000 1.131 109 G CA 0.482 45.644 45.100 0.104 0.000 0.785 109 G HN 0.858 nan 8.290 nan 0.000 0.539 110 D N -1.005 119.474 120.400 0.131 0.000 2.501 110 D HA 0.053 4.692 4.640 -0.001 0.000 0.224 110 D C 0.042 176.385 176.300 0.070 0.000 1.202 110 D CA -0.539 53.521 54.000 0.100 0.000 0.829 110 D CB -0.627 40.220 40.800 0.080 0.000 1.023 110 D HN 0.151 nan 8.370 nan 0.000 0.499 111 N N 0.617 119.382 118.700 0.109 0.000 2.443 111 N HA 0.434 5.173 4.740 -0.001 0.000 0.295 111 N C -1.081 174.405 175.510 -0.039 0.000 1.076 111 N CA -0.681 52.390 53.050 0.035 0.000 0.919 111 N CB 2.377 40.944 38.487 0.133 0.000 1.176 111 N HN 0.122 nan 8.380 nan 0.000 0.487 112 L N 2.547 123.649 121.223 -0.203 0.000 2.365 112 L HA 0.550 4.889 4.340 -0.001 0.000 0.273 112 L C -1.686 175.032 176.870 -0.253 0.000 1.000 112 L CA -0.645 54.125 54.840 -0.116 0.000 0.819 112 L CB 0.978 42.895 42.059 -0.237 0.000 1.284 112 L HN 0.535 nan 8.230 nan 0.000 0.418 113 Y N 3.737 124.077 120.300 0.067 0.000 2.499 113 Y HA 0.572 5.121 4.550 -0.001 0.000 0.347 113 Y C -1.053 174.771 175.900 -0.127 0.000 0.987 113 Y CA -0.552 57.459 58.100 -0.148 0.000 1.044 113 Y CB 2.013 40.163 38.460 -0.518 0.000 1.245 113 Y HN 0.543 nan 8.280 nan 0.000 0.461 114 Y N 0.577 120.842 120.300 -0.058 0.000 2.513 114 Y HA 0.805 5.354 4.550 -0.001 0.000 0.340 114 Y C -0.531 175.456 175.900 0.145 0.000 1.055 114 Y CA -0.641 57.486 58.100 0.045 0.000 1.020 114 Y CB 2.150 40.751 38.460 0.235 0.000 1.301 114 Y HN 0.834 nan 8.280 nan 0.000 0.453 115 G N 2.516 110.900 108.800 -0.695 0.000 2.350 115 G HA2 0.165 4.124 3.960 -0.001 0.000 0.304 115 G HA3 0.165 4.124 3.960 -0.001 0.000 0.304 115 G C -2.249 172.545 174.900 -0.176 0.000 1.421 115 G CA -1.163 43.609 45.100 -0.546 0.000 0.934 115 G HN 1.033 nan 8.290 nan 0.000 0.632 116 H N 0.620 119.524 119.070 -0.276 0.000 2.899 116 H HA 0.451 5.007 4.556 -0.000 0.000 0.303 116 H C 0.625 176.013 175.328 0.100 0.000 1.042 116 H CA 1.632 57.627 56.048 -0.089 0.000 1.479 116 H CB 0.576 30.264 29.762 -0.123 0.000 1.493 116 H HN 0.606 nan 8.280 nan 0.000 0.534 117 D N 3.214 123.341 120.400 -0.455 0.000 3.041 117 D HA -0.267 4.373 4.640 -0.001 0.000 0.220 117 D C 0.718 177.085 176.300 0.111 0.000 1.157 117 D CA 0.912 54.766 54.000 -0.244 0.000 0.876 117 D CB -1.784 38.816 40.800 -0.334 0.000 1.107 117 D HN 0.525 nan 8.370 nan 0.000 0.422 118 F N 0.466 120.456 119.950 0.066 0.000 2.216 118 F HA -0.112 4.415 4.527 -0.000 0.000 0.300 118 F C 2.283 178.025 175.800 -0.097 0.000 1.085 118 F CA 2.189 60.175 58.000 -0.024 0.000 1.326 118 F CB -0.317 38.683 39.000 -0.000 0.000 1.027 118 F HN 0.257 nan 8.300 nan 0.000 0.497 119 H N 0.005 119.050 119.070 -0.043 0.000 2.319 119 H HA -0.180 4.376 4.556 -0.001 0.000 0.297 119 H C 1.988 177.206 175.328 -0.185 0.000 1.097 119 H CA 2.590 58.551 56.048 -0.144 0.000 1.285 119 H CB -0.119 29.600 29.762 -0.072 0.000 1.368 119 H HN 0.260 nan 8.280 nan 0.000 0.495 120 E N -0.349 119.768 120.200 -0.138 0.000 2.158 120 E HA -0.036 4.314 4.350 -0.001 0.000 0.191 120 E C 2.143 178.625 176.600 -0.198 0.000 0.982 120 E CA 0.708 57.014 56.400 -0.156 0.000 0.823 120 E CB -0.225 29.443 29.700 -0.053 0.000 0.766 120 E HN 0.404 nan 8.360 nan 0.000 0.468 121 L N 0.266 121.371 121.223 -0.196 0.000 2.046 121 L HA -0.140 4.199 4.340 -0.001 0.000 0.208 121 L C 1.784 178.448 176.870 -0.344 0.000 1.077 121 L CA 1.586 56.299 54.840 -0.212 0.000 0.747 121 L CB -0.247 41.660 42.059 -0.255 0.000 0.896 121 L HN 0.150 nan 8.230 nan 0.000 0.432 122 L N -0.963 119.909 121.223 -0.584 0.000 1.988 122 L HA -0.088 4.251 4.340 -0.001 0.000 0.207 122 L C 2.596 179.184 176.870 -0.471 0.000 1.071 122 L CA 1.342 55.831 54.840 -0.585 0.000 0.744 122 L CB -1.567 40.065 42.059 -0.712 0.000 0.893 122 L HN 0.428 nan 8.230 nan 0.000 0.433 123 G N -0.620 107.900 108.800 -0.467 0.000 2.505 123 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.220 123 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.220 123 G C 1.723 176.447 174.900 -0.293 0.000 1.145 123 G CA 1.167 46.045 45.100 -0.371 0.000 0.761 123 G HN 0.351 nan 8.290 nan 0.000 0.571 124 S N 1.029 116.567 115.700 -0.270 0.000 2.359 124 S HA -0.134 4.335 4.470 -0.001 0.000 0.222 124 S C 2.822 177.242 174.600 -0.300 0.000 1.038 124 S CA 1.623 59.687 58.200 -0.227 0.000 1.051 124 S CB -0.598 62.502 63.200 -0.167 0.000 0.944 124 S HN 0.654 nan 8.310 nan 0.000 0.433 125 A N 0.515 123.078 122.820 -0.428 0.000 1.933 125 A HA -0.082 4.238 4.320 -0.001 0.000 0.218 125 A C 2.291 179.424 177.584 -0.752 0.000 1.175 125 A CA 1.967 53.620 52.037 -0.641 0.000 0.628 125 A CB -0.957 17.525 19.000 -0.863 0.000 0.814 125 A HN 0.460 nan 8.150 nan 0.000 0.444 126 S N -0.899 114.338 115.700 -0.773 0.000 2.383 126 S HA -0.163 4.307 4.470 -0.001 0.000 0.227 126 S C 2.000 176.501 174.600 -0.165 0.000 1.026 126 S CA 1.505 59.459 58.200 -0.410 0.000 0.981 126 S CB -0.278 62.811 63.200 -0.185 0.000 0.818 126 S HN 0.693 nan 8.310 nan 0.000 0.472 127 Q N 0.221 119.915 119.800 -0.176 0.000 2.451 127 Q HA 0.142 4.482 4.340 -0.001 0.000 0.206 127 Q C 0.375 176.319 176.000 -0.093 0.000 0.947 127 Q CA 0.183 55.925 55.803 -0.103 0.000 0.937 127 Q CB 0.230 28.909 28.738 -0.098 0.000 1.025 127 Q HN 0.427 nan 8.270 nan 0.000 0.511 128 R N 0.550 120.972 120.500 -0.129 0.000 2.738 128 R HA 0.052 4.391 4.340 -0.001 0.000 0.268 128 R C 0.499 176.766 176.300 -0.054 0.000 1.062 128 R CA 0.517 56.558 56.100 -0.098 0.000 1.158 128 R CB 0.343 30.565 30.300 -0.130 0.000 1.046 128 R HN 0.196 nan 8.270 nan 0.000 0.493 129 Q N -0.272 119.509 119.800 -0.032 0.000 2.135 129 Q HA 0.147 4.487 4.340 -0.001 0.000 0.222 129 Q C -0.503 175.504 176.000 0.011 0.000 0.808 129 Q CA 0.014 55.815 55.803 -0.004 0.000 1.049 129 Q CB 1.745 30.481 28.738 -0.003 0.000 1.168 129 Q HN 0.481 nan 8.270 nan 0.000 0.483 130 T N -1.109 113.447 114.554 0.002 0.000 2.853 130 T HA 0.572 4.922 4.350 -0.001 0.000 0.311 130 T C -0.139 174.569 174.700 0.013 0.000 1.307 130 T CA 0.426 62.541 62.100 0.026 0.000 1.019 130 T CB 1.376 70.257 68.868 0.021 0.000 1.264 130 T HN 0.465 nan 8.240 nan 0.000 0.497 131 G N 1.647 110.494 108.800 0.078 0.000 2.601 131 G HA2 0.288 4.247 3.960 -0.001 0.000 0.261 131 G HA3 0.288 4.247 3.960 -0.001 0.000 0.261 131 G C -0.030 174.737 174.900 -0.222 0.000 1.289 131 G CA 0.010 45.154 45.100 0.073 0.000 0.920 131 G HN 1.619 nan 8.290 nan 0.000 0.571 132 A N -1.190 121.324 122.820 -0.510 0.000 2.401 132 A HA 0.897 5.216 4.320 -0.001 0.000 0.310 132 A C -0.058 177.292 177.584 -0.391 0.000 1.075 132 A CA 0.676 52.309 52.037 -0.673 0.000 0.746 132 A CB 1.857 20.168 19.000 -1.149 0.000 1.277 132 A HN 1.833 nan 8.150 nan 0.000 0.425 133 S N -0.165 115.322 115.700 -0.356 0.000 2.521 133 S HA 0.734 5.204 4.470 -0.001 0.000 0.295 133 S C -0.425 173.995 174.600 -0.300 0.000 1.098 133 S CA -0.359 57.645 58.200 -0.327 0.000 0.999 133 S CB 1.529 64.511 63.200 -0.363 0.000 1.034 133 S HN 1.817 nan 8.310 nan 0.000 0.483 134 V N -0.051 119.629 119.914 -0.391 0.000 3.130 134 V HA 0.843 4.963 4.120 -0.001 0.000 0.310 134 V C -1.862 173.852 176.094 -0.634 0.000 1.158 134 V CA -1.018 61.080 62.300 -0.337 0.000 1.029 134 V CB 1.579 33.351 31.823 -0.084 0.000 1.057 134 V HN 0.685 nan 8.190 nan 0.000 0.436 135 F N 1.482 121.355 119.950 -0.128 0.000 2.495 135 F HA 0.900 5.427 4.527 -0.001 0.000 0.327 135 F C 0.557 176.332 175.800 -0.043 0.000 1.103 135 F CA -0.160 57.784 58.000 -0.094 0.000 0.949 135 F CB 2.136 41.033 39.000 -0.172 0.000 1.142 135 F HN 0.934 nan 8.300 nan 0.000 0.457 136 A N 3.259 126.218 122.820 0.232 0.000 2.330 136 A HA 0.722 5.042 4.320 -0.001 0.000 0.327 136 A C -2.101 175.797 177.584 0.523 0.000 1.155 136 A CA -0.591 51.646 52.037 0.334 0.000 0.803 136 A CB 0.767 19.994 19.000 0.379 0.000 1.208 136 A HN 0.735 nan 8.150 nan 0.000 0.477 137 Y N 1.926 122.454 120.300 0.380 0.000 2.457 137 Y HA 0.329 4.879 4.550 -0.001 0.000 0.343 137 Y C -0.113 175.934 175.900 0.244 0.000 0.994 137 Y CA -0.648 57.680 58.100 0.380 0.000 1.031 137 Y CB 1.357 40.008 38.460 0.317 0.000 1.246 137 Y HN 0.806 nan 8.280 nan 0.000 0.449 138 H N 5.948 124.833 119.070 -0.309 0.000 3.026 138 H HA 0.414 4.970 4.556 -0.000 0.000 0.289 138 H C -0.719 174.420 175.328 -0.315 0.000 1.022 138 H CA 0.793 56.470 56.048 -0.618 0.000 1.477 138 H CB 0.116 29.494 29.762 -0.640 0.000 1.510 138 H HN 0.605 nan 8.280 nan 0.000 0.535 139 V N 3.389 123.136 119.914 -0.279 0.000 3.046 139 V HA 0.200 4.319 4.120 -0.001 0.000 0.316 139 V C 0.909 176.946 176.094 -0.095 0.000 1.104 139 V CA -0.998 61.279 62.300 -0.038 0.000 1.006 139 V CB 1.789 33.665 31.823 0.088 0.000 1.058 139 V HN 0.589 nan 8.190 nan 0.000 0.440 140 L N 1.295 122.523 121.223 0.008 0.000 2.240 140 L HA 0.250 4.590 4.340 -0.001 0.000 0.211 140 L C 0.889 177.766 176.870 0.012 0.000 1.106 140 L CA 1.858 56.703 54.840 0.010 0.000 0.793 140 L CB -0.410 41.664 42.059 0.025 0.000 0.927 140 L HN 1.030 nan 8.230 nan 0.000 0.446 141 D N -1.826 118.605 120.400 0.051 0.000 2.607 141 D HA 0.215 4.855 4.640 -0.001 0.000 0.318 141 D C -2.091 174.297 176.300 0.148 0.000 1.212 141 D CA -1.919 52.123 54.000 0.070 0.000 0.861 141 D CB 0.288 41.121 40.800 0.055 0.000 1.064 141 D HN 0.155 nan 8.370 nan 0.000 0.500 142 P HA -0.183 nan 4.420 nan 0.000 0.220 142 P C 1.356 178.763 177.300 0.178 0.000 1.148 142 P CA 1.125 64.343 63.100 0.197 0.000 0.803 142 P CB 0.268 32.022 31.700 0.091 0.000 0.782 143 E N 1.035 121.284 120.200 0.082 0.000 2.333 143 E HA -0.175 4.174 4.350 -0.001 0.000 0.198 143 E C 1.569 178.154 176.600 -0.027 0.000 1.007 143 E CA 0.829 57.249 56.400 0.034 0.000 0.845 143 E CB -0.704 29.003 29.700 0.011 0.000 0.766 143 E HN 0.313 nan 8.360 nan 0.000 0.507 144 R N -0.638 119.797 120.500 -0.108 0.000 2.299 144 R HA 0.138 4.478 4.340 -0.001 0.000 0.197 144 R C 0.116 176.060 176.300 -0.593 0.000 0.971 144 R CA 0.415 56.289 56.100 -0.376 0.000 1.030 144 R CB 0.109 30.065 30.300 -0.573 0.000 0.932 144 R HN 0.193 nan 8.270 nan 0.000 0.477 145 Y N -1.372 118.994 120.300 0.111 0.000 2.698 145 Y HA 0.449 4.999 4.550 -0.001 0.000 0.332 145 Y C 0.907 176.890 175.900 0.138 0.000 1.119 145 Y CA -1.420 56.777 58.100 0.162 0.000 1.109 145 Y CB 0.772 39.381 38.460 0.248 0.000 1.308 145 Y HN -0.134 nan 8.280 nan 0.000 0.499 146 G N 0.554 109.575 108.800 0.367 0.000 2.398 146 G HA2 0.434 4.394 3.960 -0.001 0.000 0.246 146 G HA3 0.434 4.394 3.960 -0.001 0.000 0.246 146 G C -1.262 173.779 174.900 0.235 0.000 1.289 146 G CA -0.155 45.094 45.100 0.249 0.000 0.869 146 G HN 0.320 nan 8.290 nan 0.000 0.543 147 V N 2.863 122.873 119.914 0.161 0.000 2.540 147 V HA 0.461 4.581 4.120 -0.001 0.000 0.302 147 V C -0.114 176.018 176.094 0.065 0.000 1.035 147 V CA -0.858 61.525 62.300 0.138 0.000 0.873 147 V CB 1.631 33.528 31.823 0.123 0.000 0.992 147 V HN 0.613 nan 8.190 nan 0.000 0.428 148 V N 4.917 124.851 119.914 0.034 0.000 2.417 148 V HA 0.578 4.698 4.120 -0.001 0.000 0.291 148 V C -0.193 175.736 176.094 -0.274 0.000 1.024 148 V CA -0.186 62.018 62.300 -0.160 0.000 0.861 148 V CB 1.614 33.284 31.823 -0.255 0.000 0.985 148 V HN 1.028 nan 8.190 nan 0.000 0.436 149 E N 5.520 125.532 120.200 -0.314 0.000 2.191 149 E HA 0.460 4.809 4.350 -0.001 0.000 0.278 149 E C -1.629 174.697 176.600 -0.457 0.000 0.972 149 E CA -0.570 55.689 56.400 -0.235 0.000 0.804 149 E CB 1.289 30.948 29.700 -0.067 0.000 1.110 149 E HN 0.644 nan 8.360 nan 0.000 0.394 150 F N 2.524 122.484 119.950 0.017 0.000 2.492 150 F HA 0.196 4.723 4.527 -0.000 0.000 0.327 150 F C 0.685 176.488 175.800 0.005 0.000 1.079 150 F CA -0.930 57.064 58.000 -0.009 0.000 0.967 150 F CB 1.063 40.033 39.000 -0.049 0.000 1.169 150 F HN 0.475 nan 8.300 nan 0.000 0.472 151 D N 0.607 121.118 120.400 0.185 0.000 2.414 151 D HA 0.039 4.679 4.640 -0.001 0.000 0.251 151 D C 0.760 177.123 176.300 0.104 0.000 1.252 151 D CA -0.305 53.761 54.000 0.110 0.000 0.999 151 D CB 0.528 41.371 40.800 0.072 0.000 1.093 151 D HN 0.327 nan 8.370 nan 0.000 0.515 152 Q N -0.381 119.458 119.800 0.066 0.000 2.291 152 Q HA 0.036 4.375 4.340 -0.001 0.000 0.205 152 Q C 1.910 177.927 176.000 0.029 0.000 0.970 152 Q CA 1.431 57.261 55.803 0.046 0.000 0.876 152 Q CB -0.577 28.182 28.738 0.035 0.000 0.935 152 Q HN 0.776 nan 8.270 nan 0.000 0.455 153 G N -0.834 107.986 108.800 0.033 0.000 2.813 153 G HA2 0.209 4.169 3.960 -0.001 0.000 0.209 153 G HA3 0.209 4.169 3.960 -0.001 0.000 0.209 153 G C 0.916 175.819 174.900 0.005 0.000 1.150 153 G CA 0.468 45.578 45.100 0.017 0.000 0.785 153 G HN 0.464 nan 8.290 nan 0.000 0.535 154 G N -0.375 108.436 108.800 0.018 0.000 2.157 154 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.239 154 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.239 154 G C 0.342 175.295 174.900 0.088 0.000 0.982 154 G CA 0.353 45.419 45.100 -0.056 0.000 0.650 154 G HN 0.701 nan 8.290 nan 0.000 0.527 155 K N 1.030 121.523 120.400 0.155 0.000 2.276 155 K HA 0.671 4.990 4.320 -0.001 0.000 0.283 155 K C 0.803 177.549 176.600 0.244 0.000 1.044 155 K CA 0.059 56.457 56.287 0.186 0.000 0.944 155 K CB 0.713 33.264 32.500 0.086 0.000 1.012 155 K HN 0.633 nan 8.250 nan 0.000 0.472 156 A N 5.302 128.231 122.820 0.182 0.000 2.524 156 A HA 0.150 4.469 4.320 -0.001 0.000 0.250 156 A C 0.939 178.476 177.584 -0.078 0.000 1.078 156 A CA -0.116 51.845 52.037 -0.126 0.000 0.761 156 A CB -0.486 18.405 19.000 -0.182 0.000 1.012 156 A HN 0.914 nan 8.150 nan 0.000 0.500 157 I N 0.494 121.000 120.570 -0.107 0.000 4.312 157 I HA 0.284 4.454 4.170 -0.001 0.000 0.324 157 I C 0.558 176.642 176.117 -0.056 0.000 1.298 157 I CA 0.493 61.762 61.300 -0.052 0.000 1.231 157 I CB 0.226 38.216 38.000 -0.016 0.000 1.152 157 I HN 0.554 nan 8.210 nan 0.000 0.421 158 S N 0.854 116.499 115.700 -0.093 0.000 2.596 158 S HA 0.759 5.229 4.470 -0.001 0.000 0.270 158 S C -1.232 173.327 174.600 -0.069 0.000 1.155 158 S CA -0.774 57.392 58.200 -0.058 0.000 0.827 158 S CB 2.067 65.247 63.200 -0.032 0.000 1.130 158 S HN 0.215 nan 8.310 nan 0.000 0.467 159 L N 1.028 122.237 121.223 -0.024 0.000 2.408 159 L HA 0.691 5.030 4.340 -0.001 0.000 0.268 159 L C -0.630 176.254 176.870 0.023 0.000 0.986 159 L CA -0.508 54.333 54.840 0.001 0.000 0.820 159 L CB 2.172 44.246 42.059 0.025 0.000 1.303 159 L HN 0.780 nan 8.230 nan 0.000 0.411 160 E N 1.339 121.562 120.200 0.039 0.000 2.293 160 E HA 0.333 4.682 4.350 -0.001 0.000 0.270 160 E C -1.392 175.248 176.600 0.067 0.000 0.879 160 E CA -0.899 55.528 56.400 0.045 0.000 0.756 160 E CB 3.059 32.782 29.700 0.038 0.000 1.208 160 E HN 0.382 nan 8.360 nan 0.000 0.428 161 E N 2.796 123.033 120.200 0.061 0.000 2.130 161 E HA 0.088 4.438 4.350 -0.001 0.000 0.284 161 E C -1.016 175.617 176.600 0.054 0.000 1.018 161 E CA -0.260 56.182 56.400 0.071 0.000 0.817 161 E CB 0.257 29.994 29.700 0.061 0.000 1.078 161 E HN 0.384 nan 8.360 nan 0.000 0.396 162 K N 4.012 124.449 120.400 0.062 0.000 3.490 162 K HA -0.142 4.178 4.320 -0.001 0.000 0.273 162 K C -2.185 174.432 176.600 0.028 0.000 0.916 162 K CA 0.560 56.867 56.287 0.033 0.000 0.718 162 K CB -1.272 31.229 32.500 0.003 0.000 1.477 162 K HN 0.558 nan 8.250 nan 0.000 0.452 163 P HA -0.041 nan 4.420 nan 0.000 0.271 163 P C 0.983 178.297 177.300 0.024 0.000 1.216 163 P CA 0.016 63.135 63.100 0.032 0.000 0.771 163 P CB 0.727 32.451 31.700 0.040 0.000 0.864 164 L N 1.586 122.819 121.223 0.017 0.000 2.131 164 L HA -0.089 4.250 4.340 -0.001 0.000 0.210 164 L C 1.025 177.906 176.870 0.017 0.000 1.092 164 L CA 1.605 56.453 54.840 0.013 0.000 0.759 164 L CB -0.434 41.630 42.059 0.009 0.000 0.903 164 L HN 0.441 nan 8.230 nan 0.000 0.435 165 E N 0.332 120.545 120.200 0.021 0.000 2.489 165 E HA 0.252 4.601 4.350 -0.001 0.000 0.232 165 E C -2.312 174.308 176.600 0.032 0.000 0.990 165 E CA -1.995 54.420 56.400 0.024 0.000 0.768 165 E CB 0.911 30.624 29.700 0.022 0.000 1.270 165 E HN 0.040 nan 8.360 nan 0.000 0.423 166 P HA 0.000 nan 4.420 nan 0.000 0.268 166 P C 0.102 177.433 177.300 0.051 0.000 1.204 166 P CA -0.035 63.095 63.100 0.049 0.000 0.768 166 P CB 0.866 32.599 31.700 0.054 0.000 0.842 167 K N 0.540 120.974 120.400 0.056 0.000 2.432 167 K HA 0.069 4.389 4.320 -0.001 0.000 0.196 167 K C 0.843 177.498 176.600 0.091 0.000 1.038 167 K CA 0.522 56.845 56.287 0.060 0.000 0.986 167 K CB 0.115 32.642 32.500 0.045 0.000 0.782 167 K HN 0.665 nan 8.250 nan 0.000 0.485 168 S N -1.449 114.315 115.700 0.106 0.000 2.672 168 S HA 0.263 4.732 4.470 -0.001 0.000 0.271 168 S C -0.642 174.011 174.600 0.088 0.000 1.171 168 S CA -1.070 57.226 58.200 0.159 0.000 0.817 168 S CB 0.810 64.184 63.200 0.290 0.000 1.150 168 S HN -0.050 nan 8.310 nan 0.000 0.478 169 N N 0.062 118.761 118.700 -0.001 0.000 2.276 169 N HA 0.210 4.950 4.740 -0.001 0.000 0.212 169 N C -1.416 173.853 175.510 -0.402 0.000 1.127 169 N CA 0.196 53.071 53.050 -0.293 0.000 0.834 169 N CB -0.130 37.943 38.487 -0.691 0.000 1.014 169 N HN 0.536 nan 8.380 nan 0.000 0.491 170 Y N 1.013 121.344 120.300 0.052 0.000 2.454 170 Y HA 0.430 4.980 4.550 -0.001 0.000 0.345 170 Y C 0.538 176.533 175.900 0.158 0.000 0.970 170 Y CA -0.825 57.368 58.100 0.156 0.000 1.204 170 Y CB 0.863 39.520 38.460 0.328 0.000 1.122 170 Y HN -0.044 nan 8.280 nan 0.000 0.514 171 A N 3.246 126.223 122.820 0.262 0.000 2.316 171 A HA 0.583 4.903 4.320 -0.001 0.000 0.284 171 A C -0.500 177.183 177.584 0.166 0.000 1.115 171 A CA -0.639 51.542 52.037 0.240 0.000 0.812 171 A CB 0.406 19.516 19.000 0.183 0.000 1.064 171 A HN 0.525 nan 8.150 nan 0.000 0.489 172 V N 2.887 122.877 119.914 0.128 0.000 2.508 172 V HA 0.303 4.422 4.120 -0.001 0.000 0.281 172 V C 1.259 177.243 176.094 -0.183 0.000 1.041 172 V CA 0.318 62.639 62.300 0.037 0.000 1.016 172 V CB 0.651 32.559 31.823 0.143 0.000 0.984 172 V HN 1.129 nan 8.190 nan 0.000 0.478 173 T N 1.985 116.266 114.554 -0.455 0.000 2.770 173 T HA 0.378 4.728 4.350 -0.001 0.000 0.281 173 T C 0.987 175.379 174.700 -0.512 0.000 0.981 173 T CA 0.026 61.554 62.100 -0.952 0.000 0.955 173 T CB 1.315 69.383 68.868 -1.333 0.000 1.060 173 T HN 0.810 nan 8.240 nan 0.000 0.531 174 G N 0.274 108.889 108.800 -0.308 0.000 3.639 174 G HA2 0.453 4.413 3.960 -0.001 0.000 0.279 174 G HA3 0.453 4.413 3.960 -0.001 0.000 0.279 174 G C -0.552 174.203 174.900 -0.242 0.000 1.312 174 G CA -0.304 44.751 45.100 -0.076 0.000 1.355 174 G HN 0.640 nan 8.290 nan 0.000 0.595 175 L N 0.296 121.121 121.223 -0.663 0.000 2.409 175 L HA 0.734 5.073 4.340 -0.001 0.000 0.272 175 L C -1.837 174.632 176.870 -0.669 0.000 0.980 175 L CA -1.660 52.918 54.840 -0.437 0.000 0.826 175 L CB 1.390 43.295 42.059 -0.257 0.000 1.268 175 L HN 0.151 nan 8.230 nan 0.000 0.407 176 Y N 4.379 124.580 120.300 -0.165 0.000 2.457 176 Y HA 0.650 5.200 4.550 -0.000 0.000 0.343 176 Y C -1.018 174.533 175.900 -0.582 0.000 0.994 176 Y CA -0.609 57.341 58.100 -0.250 0.000 1.031 176 Y CB 2.007 40.449 38.460 -0.030 0.000 1.246 176 Y HN 0.392 nan 8.280 nan 0.000 0.449 177 F N 2.310 122.019 119.950 -0.403 0.000 2.482 177 F HA 0.636 5.162 4.527 -0.001 0.000 0.331 177 F C -0.946 174.431 175.800 -0.704 0.000 1.115 177 F CA -1.152 56.630 58.000 -0.363 0.000 0.955 177 F CB 1.326 40.190 39.000 -0.226 0.000 1.136 177 F HN 0.345 nan 8.300 nan 0.000 0.452 178 Y N 0.595 120.967 120.300 0.120 0.000 2.553 178 Y HA 0.345 4.895 4.550 -0.000 0.000 0.347 178 Y C -0.218 175.713 175.900 0.052 0.000 1.019 178 Y CA -1.435 56.664 58.100 -0.001 0.000 1.032 178 Y CB 1.440 39.885 38.460 -0.025 0.000 1.284 178 Y HN 0.594 nan 8.280 nan 0.000 0.466 179 D N -0.541 119.992 120.400 0.221 0.000 2.469 179 D HA 0.063 4.703 4.640 -0.001 0.000 0.278 179 D C 0.365 176.769 176.300 0.173 0.000 1.231 179 D CA -0.319 53.788 54.000 0.179 0.000 1.075 179 D CB 0.435 41.327 40.800 0.154 0.000 1.121 179 D HN 0.625 nan 8.370 nan 0.000 0.571 180 Q N -1.274 118.593 119.800 0.112 0.000 2.541 180 Q HA -0.081 4.259 4.340 -0.001 0.000 0.215 180 Q C 1.479 177.503 176.000 0.040 0.000 0.977 180 Q CA 0.606 56.450 55.803 0.068 0.000 0.934 180 Q CB -0.104 28.658 28.738 0.041 0.000 0.988 180 Q HN 0.497 nan 8.270 nan 0.000 0.521 181 Q N -0.484 119.356 119.800 0.066 0.000 2.432 181 Q HA -0.029 4.311 4.340 -0.001 0.000 0.205 181 Q C 1.981 177.910 176.000 -0.118 0.000 0.945 181 Q CA 0.360 56.144 55.803 -0.031 0.000 0.924 181 Q CB 0.281 28.959 28.738 -0.100 0.000 1.016 181 Q HN 0.188 nan 8.270 nan 0.000 0.503 182 V N -0.215 119.634 119.914 -0.109 0.000 2.407 182 V HA -0.163 3.957 4.120 -0.001 0.000 0.245 182 V C 1.950 177.788 176.094 -0.427 0.000 1.041 182 V CA 1.144 63.207 62.300 -0.396 0.000 1.040 182 V CB 0.081 31.401 31.823 -0.838 0.000 0.671 182 V HN 0.160 nan 8.190 nan 0.000 0.455 183 V N 0.612 120.381 119.914 -0.242 0.000 2.407 183 V HA -0.206 3.913 4.120 -0.001 0.000 0.248 183 V C 2.314 178.348 176.094 -0.101 0.000 1.055 183 V CA 2.420 64.651 62.300 -0.115 0.000 1.049 183 V CB -0.702 31.122 31.823 0.003 0.000 0.662 183 V HN 0.602 nan 8.190 nan 0.000 0.455 184 D N -0.194 120.142 120.400 -0.107 0.000 2.123 184 D HA -0.056 4.584 4.640 -0.001 0.000 0.200 184 D C 2.073 178.301 176.300 -0.120 0.000 0.976 184 D CA 1.042 54.987 54.000 -0.092 0.000 0.831 184 D CB -0.178 40.575 40.800 -0.079 0.000 0.974 184 D HN 0.376 nan 8.370 nan 0.000 0.469 185 I N 1.417 121.880 120.570 -0.178 0.000 2.151 185 I HA -0.319 3.851 4.170 -0.001 0.000 0.243 185 I C 2.457 178.481 176.117 -0.155 0.000 1.080 185 I CA 1.367 62.550 61.300 -0.195 0.000 1.339 185 I CB -0.216 37.615 38.000 -0.281 0.000 1.039 185 I HN -0.065 nan 8.210 nan 0.000 0.409 186 A N 0.659 123.376 122.820 -0.172 0.000 1.902 186 A HA -0.213 4.106 4.320 -0.001 0.000 0.217 186 A C 2.353 179.912 177.584 -0.042 0.000 1.181 186 A CA 1.544 53.525 52.037 -0.093 0.000 0.623 186 A CB -0.616 18.355 19.000 -0.047 0.000 0.818 186 A HN 0.349 nan 8.150 nan 0.000 0.443 187 R N -0.481 119.993 120.500 -0.042 0.000 2.193 187 R HA -0.108 4.232 4.340 -0.001 0.000 0.229 187 R C 0.682 176.965 176.300 -0.028 0.000 1.110 187 R CA 1.312 57.397 56.100 -0.024 0.000 0.988 187 R CB -0.234 30.052 30.300 -0.023 0.000 0.871 187 R HN 0.432 nan 8.270 nan 0.000 0.458 188 D N 0.076 120.450 120.400 -0.043 0.000 2.354 188 D HA 0.077 4.716 4.640 -0.001 0.000 0.209 188 D C 0.420 176.699 176.300 -0.035 0.000 1.015 188 D CA 0.221 54.197 54.000 -0.041 0.000 0.867 188 D CB 0.217 40.985 40.800 -0.053 0.000 0.933 188 D HN 0.081 nan 8.370 nan 0.000 0.520 189 L N 1.303 122.505 121.223 -0.034 0.000 2.483 189 L HA 0.035 4.375 4.340 -0.001 0.000 0.276 189 L C 0.775 177.636 176.870 -0.014 0.000 1.213 189 L CA 0.273 55.098 54.840 -0.024 0.000 0.843 189 L CB 0.423 42.471 42.059 -0.019 0.000 1.107 189 L HN -0.299 nan 8.230 nan 0.000 0.487 190 K N 2.520 122.914 120.400 -0.011 0.000 2.203 190 K HA 0.500 4.820 4.320 -0.001 0.000 0.251 190 K C -2.332 174.266 176.600 -0.003 0.000 0.944 190 K CA -2.182 54.101 56.287 -0.007 0.000 0.829 190 K CB 1.061 33.556 32.500 -0.007 0.000 1.125 190 K HN 0.198 nan 8.250 nan 0.000 0.430 191 P HA -0.005 nan 4.420 nan 0.000 0.266 191 P C -0.012 177.289 177.300 0.001 0.000 1.195 191 P CA 0.012 63.113 63.100 0.001 0.000 0.768 191 P CB 0.447 32.148 31.700 0.001 0.000 0.838 192 S N 3.127 118.829 115.700 0.004 0.000 2.661 192 S HA 0.304 4.773 4.470 -0.001 0.000 0.265 192 S C -1.669 172.933 174.600 0.003 0.000 1.225 192 S CA -0.970 57.233 58.200 0.005 0.000 0.986 192 S CB -0.114 63.091 63.200 0.008 0.000 1.008 192 S HN 0.212 nan 8.310 nan 0.000 0.565 193 P HA -0.027 nan 4.420 nan 0.000 0.216 193 P C 1.521 178.822 177.300 0.001 0.000 1.150 193 P CA 0.914 64.015 63.100 0.002 0.000 0.837 193 P CB 0.004 31.706 31.700 0.003 0.000 0.786 194 R N -0.724 119.777 120.500 0.003 0.000 2.241 194 R HA -0.014 4.325 4.340 -0.001 0.000 0.224 194 R C 0.649 176.949 176.300 0.001 0.000 1.101 194 R CA 1.117 57.218 56.100 0.002 0.000 0.995 194 R CB -1.003 29.299 30.300 0.004 0.000 0.870 194 R HN 0.242 nan 8.270 nan 0.000 0.463 195 G N 1.810 110.611 108.800 0.002 0.000 2.401 195 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.283 195 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.283 195 G C -0.650 174.252 174.900 0.003 0.000 1.117 195 G CA 0.337 45.438 45.100 0.001 0.000 1.051 195 G HN 0.408 nan 8.290 nan 0.000 0.510 196 E N -0.550 119.653 120.200 0.005 0.000 2.401 196 E HA 0.373 4.723 4.350 -0.001 0.000 0.280 196 E C -0.394 176.210 176.600 0.008 0.000 1.039 196 E CA -1.181 55.223 56.400 0.007 0.000 0.814 196 E CB 1.274 30.980 29.700 0.010 0.000 1.275 196 E HN 0.210 nan 8.360 nan 0.000 0.448 197 L N 1.910 123.138 121.223 0.009 0.000 2.325 197 L HA 0.238 4.577 4.340 -0.001 0.000 0.284 197 L C 0.194 177.072 176.870 0.014 0.000 1.089 197 L CA -0.376 54.470 54.840 0.011 0.000 0.836 197 L CB 0.064 42.131 42.059 0.014 0.000 1.184 197 L HN 0.230 nan 8.230 nan 0.000 0.444 198 E N 2.780 122.988 120.200 0.014 0.000 2.200 198 E HA 0.075 4.425 4.350 -0.001 0.000 0.283 198 E C 0.759 177.366 176.600 0.012 0.000 1.015 198 E CA -0.378 56.032 56.400 0.018 0.000 0.819 198 E CB 2.468 32.181 29.700 0.022 0.000 1.081 198 E HN 0.477 nan 8.360 nan 0.000 0.397 199 I N 2.961 123.531 120.570 -0.001 0.000 2.361 199 I HA -0.241 3.929 4.170 -0.001 0.000 0.251 199 I C 1.802 177.923 176.117 0.007 0.000 1.133 199 I CA 1.612 62.884 61.300 -0.047 0.000 1.413 199 I CB -0.037 37.842 38.000 -0.202 0.000 1.073 199 I HN 0.433 nan 8.210 nan 0.000 0.424 200 T N 0.426 115.009 114.554 0.049 0.000 2.833 200 T HA -0.154 4.196 4.350 -0.001 0.000 0.269 200 T C 1.504 176.241 174.700 0.062 0.000 1.054 200 T CA 1.613 63.760 62.100 0.079 0.000 1.135 200 T CB -0.326 68.595 68.868 0.087 0.000 0.869 200 T HN 0.390 nan 8.240 nan 0.000 0.466 201 D N 0.816 121.239 120.400 0.037 0.000 2.117 201 D HA -0.046 4.594 4.640 -0.001 0.000 0.198 201 D C 2.310 178.623 176.300 0.023 0.000 0.982 201 D CA 0.638 54.651 54.000 0.023 0.000 0.828 201 D CB -0.592 40.211 40.800 0.005 0.000 0.967 201 D HN 0.208 nan 8.370 nan 0.000 0.464 202 V N 2.012 121.934 119.914 0.013 0.000 2.252 202 V HA -0.272 3.848 4.120 -0.001 0.000 0.249 202 V C 2.107 178.306 176.094 0.176 0.000 1.056 202 V CA 1.687 63.992 62.300 0.009 0.000 1.022 202 V CB -0.525 31.248 31.823 -0.083 0.000 0.641 202 V HN 0.161 nan 8.190 nan 0.000 0.445 203 N N 0.120 118.938 118.700 0.197 0.000 2.084 203 N HA -0.192 4.548 4.740 -0.001 0.000 0.190 203 N C 1.980 177.605 175.510 0.192 0.000 1.030 203 N CA 1.593 54.792 53.050 0.248 0.000 0.849 203 N CB -0.516 38.091 38.487 0.199 0.000 1.012 203 N HN 0.450 nan 8.380 nan 0.000 0.423 204 R N 0.791 121.360 120.500 0.114 0.000 2.127 204 R HA -0.022 4.318 4.340 -0.001 0.000 0.238 204 R C 1.915 178.252 176.300 0.062 0.000 1.134 204 R CA 1.237 57.380 56.100 0.072 0.000 0.975 204 R CB -0.105 30.218 30.300 0.039 0.000 0.865 204 R HN 0.206 nan 8.270 nan 0.000 0.447 205 A N -0.346 122.504 122.820 0.049 0.000 1.930 205 A HA -0.147 4.173 4.320 -0.001 0.000 0.217 205 A C 1.747 179.302 177.584 -0.050 0.000 1.175 205 A CA 0.994 53.010 52.037 -0.037 0.000 0.627 205 A CB -0.587 18.344 19.000 -0.115 0.000 0.815 205 A HN 0.459 nan 8.150 nan 0.000 0.443 206 Y N -1.018 119.288 120.300 0.010 0.000 2.242 206 Y HA -0.102 4.448 4.550 -0.000 0.000 0.291 206 Y C 2.214 178.119 175.900 0.008 0.000 1.137 206 Y CA 1.269 59.380 58.100 0.018 0.000 1.181 206 Y CB -0.182 38.310 38.460 0.053 0.000 0.989 206 Y HN 0.362 nan 8.280 nan 0.000 0.527 207 L N 0.465 121.785 121.223 0.162 0.000 2.093 207 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 207 L C 1.853 178.753 176.870 0.050 0.000 1.085 207 L CA 1.765 56.656 54.840 0.085 0.000 0.755 207 L CB -0.529 41.561 42.059 0.052 0.000 0.904 207 L HN 0.140 nan 8.230 nan 0.000 0.435 208 E N -0.450 119.771 120.200 0.036 0.000 2.153 208 E HA -0.198 4.152 4.350 -0.001 0.000 0.194 208 E C 1.830 178.434 176.600 0.007 0.000 0.988 208 E CA 1.126 57.532 56.400 0.011 0.000 0.811 208 E CB -0.057 29.640 29.700 -0.006 0.000 0.746 208 E HN 0.471 nan 8.360 nan 0.000 0.466 209 R N -0.560 119.946 120.500 0.011 0.000 2.334 209 R HA 0.118 4.458 4.340 -0.001 0.000 0.220 209 R C 0.731 177.048 176.300 0.028 0.000 0.917 209 R CA 0.437 56.541 56.100 0.006 0.000 1.073 209 R CB 0.595 30.887 30.300 -0.013 0.000 1.056 209 R HN 0.181 nan 8.270 nan 0.000 0.506 210 G N 1.473 110.296 108.800 0.039 0.000 2.198 210 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.257 210 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.257 210 G C 0.285 175.219 174.900 0.056 0.000 1.042 210 G CA 0.164 45.287 45.100 0.038 0.000 0.791 210 G HN 0.460 nan 8.290 nan 0.000 0.502 211 Q N -1.523 118.341 119.800 0.105 0.000 2.112 211 Q HA 0.412 4.751 4.340 -0.001 0.000 0.222 211 Q C 0.250 176.321 176.000 0.118 0.000 0.798 211 Q CA -0.414 55.474 55.803 0.141 0.000 1.060 211 Q CB 1.139 30.019 28.738 0.236 0.000 1.184 211 Q HN 0.433 nan 8.270 nan 0.000 0.475 212 L N 1.156 122.423 121.223 0.073 0.000 2.265 212 L HA 0.404 4.744 4.340 -0.001 0.000 0.289 212 L C -0.496 176.342 176.870 -0.053 0.000 1.033 212 L CA -0.113 54.721 54.840 -0.010 0.000 0.814 212 L CB 1.737 43.821 42.059 0.041 0.000 1.203 212 L HN -0.135 nan 8.230 nan 0.000 0.423 213 S N 4.684 120.314 115.700 -0.117 0.000 2.430 213 S HA 0.552 5.022 4.470 -0.001 0.000 0.289 213 S C -0.592 173.902 174.600 -0.176 0.000 1.143 213 S CA -0.610 57.510 58.200 -0.135 0.000 1.067 213 S CB 0.413 63.510 63.200 -0.172 0.000 0.964 213 S HN 0.448 nan 8.310 nan 0.000 0.485 214 V N 6.429 126.279 119.914 -0.108 0.000 2.328 214 V HA 0.455 4.574 4.120 -0.001 0.000 0.278 214 V C -0.140 175.900 176.094 -0.090 0.000 1.021 214 V CA -0.696 61.551 62.300 -0.088 0.000 0.838 214 V CB 1.233 33.086 31.823 0.049 0.000 0.999 214 V HN 0.775 nan 8.190 nan 0.000 0.447 215 E N 4.058 124.119 120.200 -0.230 0.000 2.204 215 E HA 0.459 4.808 4.350 -0.001 0.000 0.276 215 E C -0.580 176.029 176.600 0.014 0.000 0.974 215 E CA -0.864 55.448 56.400 -0.147 0.000 0.815 215 E CB 2.502 32.044 29.700 -0.265 0.000 1.119 215 E HN 0.321 nan 8.360 nan 0.000 0.393 216 I N 2.568 123.171 120.570 0.055 0.000 2.471 216 I HA 0.120 4.289 4.170 -0.001 0.000 0.286 216 I C 0.685 176.963 176.117 0.269 0.000 1.079 216 I CA -0.138 61.241 61.300 0.132 0.000 1.398 216 I CB 0.116 38.123 38.000 0.012 0.000 1.403 216 I HN 0.433 nan 8.210 nan 0.000 0.530 217 M N 6.333 126.158 119.600 0.374 0.000 2.094 217 M HA 0.399 4.879 4.480 -0.001 0.000 0.348 217 M C 0.555 177.188 176.300 0.555 0.000 1.267 217 M CA -0.300 55.241 55.300 0.401 0.000 1.125 217 M CB 0.378 33.158 32.600 0.299 0.000 1.527 217 M HN 0.714 nan 8.290 nan 0.000 0.447 218 G N 4.040 113.170 108.800 0.551 0.000 2.667 218 G HA2 0.104 4.064 3.960 -0.001 0.000 0.250 218 G HA3 0.104 4.064 3.960 -0.001 0.000 0.250 218 G C 0.774 175.887 174.900 0.355 0.000 1.212 218 G CA -0.655 44.668 45.100 0.372 0.000 0.874 218 G HN 0.967 nan 8.290 nan 0.000 0.561 219 R N 0.064 120.650 120.500 0.143 0.000 2.159 219 R HA -0.057 4.283 4.340 -0.001 0.000 0.237 219 R C 2.068 178.447 176.300 0.132 0.000 1.131 219 R CA 1.308 57.439 56.100 0.052 0.000 0.982 219 R CB -0.654 29.627 30.300 -0.032 0.000 0.868 219 R HN 0.491 nan 8.270 nan 0.000 0.453 220 G N 0.359 109.202 108.800 0.073 0.000 2.625 220 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.214 220 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.214 220 G C -0.143 174.677 174.900 -0.132 0.000 1.132 220 G CA 0.096 45.170 45.100 -0.044 0.000 0.782 220 G HN 0.271 nan 8.290 nan 0.000 0.538 221 Y N -0.268 120.184 120.300 0.252 0.000 2.376 221 Y HA 0.585 5.135 4.550 -0.000 0.000 0.325 221 Y C 0.420 176.553 175.900 0.388 0.000 1.199 221 Y CA -0.961 57.293 58.100 0.256 0.000 1.206 221 Y CB 1.731 40.324 38.460 0.222 0.000 1.229 221 Y HN 0.061 nan 8.280 nan 0.000 0.480 222 A N 2.315 125.417 122.820 0.469 0.000 2.271 222 A HA 0.465 4.784 4.320 -0.001 0.000 0.317 222 A C -1.945 175.680 177.584 0.067 0.000 1.245 222 A CA -0.483 51.728 52.037 0.291 0.000 0.857 222 A CB 0.133 19.254 19.000 0.201 0.000 1.175 222 A HN 0.767 nan 8.150 nan 0.000 0.512 223 W N 4.827 125.877 121.300 -0.417 0.000 2.361 223 W HA 0.649 5.309 4.660 -0.001 0.000 0.314 223 W C -1.899 174.323 176.519 -0.495 0.000 1.041 223 W CA -1.142 55.794 57.345 -0.681 0.000 1.241 223 W CB 0.815 29.586 29.460 -1.148 0.000 1.279 223 W HN 0.514 nan 8.180 nan 0.000 0.436 224 L N 6.432 127.230 121.223 -0.708 0.000 2.365 224 L HA 0.392 4.731 4.340 -0.001 0.000 0.273 224 L C -0.357 176.096 176.870 -0.695 0.000 1.000 224 L CA -1.031 53.397 54.840 -0.687 0.000 0.819 224 L CB 1.969 43.724 42.059 -0.506 0.000 1.284 224 L HN 0.474 nan 8.230 nan 0.000 0.418 225 D N -0.498 119.519 120.400 -0.638 0.000 2.198 225 D HA 0.356 4.996 4.640 -0.001 0.000 0.247 225 D C 0.354 176.522 176.300 -0.219 0.000 1.010 225 D CA -0.529 53.260 54.000 -0.353 0.000 0.880 225 D CB 1.955 42.628 40.800 -0.212 0.000 1.209 225 D HN 0.529 nan 8.370 nan 0.000 0.451 226 T N -0.884 113.587 114.554 -0.139 0.000 3.248 226 T HA 0.339 4.688 4.350 -0.001 0.000 0.271 226 T C 1.422 176.090 174.700 -0.053 0.000 1.005 226 T CA -0.286 61.754 62.100 -0.100 0.000 0.902 226 T CB 0.082 68.895 68.868 -0.092 0.000 1.102 226 T HN 0.486 nan 8.240 nan 0.000 0.548 227 G N 1.859 110.626 108.800 -0.055 0.000 2.920 227 G HA2 0.246 4.206 3.960 -0.001 0.000 0.208 227 G HA3 0.246 4.206 3.960 -0.001 0.000 0.208 227 G C 0.673 175.524 174.900 -0.082 0.000 1.159 227 G CA 0.488 45.562 45.100 -0.043 0.000 0.784 227 G HN 0.710 nan 8.290 nan 0.000 0.535 228 T N -4.162 110.333 114.554 -0.098 0.000 2.942 228 T HA 0.398 4.747 4.350 -0.001 0.000 0.289 228 T C 1.023 175.670 174.700 -0.089 0.000 1.044 228 T CA -0.716 61.290 62.100 -0.156 0.000 1.023 228 T CB 1.584 70.378 68.868 -0.123 0.000 1.123 228 T HN 0.080 nan 8.240 nan 0.000 0.512 229 H N 0.919 119.985 119.070 -0.008 0.000 2.319 229 H HA -0.070 4.486 4.556 -0.001 0.000 0.299 229 H C 1.585 176.902 175.328 -0.018 0.000 1.092 229 H CA 1.964 58.007 56.048 -0.008 0.000 1.302 229 H CB -0.352 29.409 29.762 -0.002 0.000 1.373 229 H HN 0.669 nan 8.280 nan 0.000 0.497 230 D N 0.306 120.759 120.400 0.088 0.000 2.117 230 D HA -0.129 4.510 4.640 -0.001 0.000 0.197 230 D C 2.381 178.678 176.300 -0.005 0.000 0.987 230 D CA 1.679 55.698 54.000 0.032 0.000 0.829 230 D CB -0.361 40.446 40.800 0.011 0.000 0.961 230 D HN 0.424 nan 8.370 nan 0.000 0.460 231 S N 0.730 116.411 115.700 -0.031 0.000 2.368 231 S HA -0.155 4.314 4.470 -0.001 0.000 0.225 231 S C 2.076 176.636 174.600 -0.066 0.000 1.030 231 S CA 0.675 58.834 58.200 -0.069 0.000 0.999 231 S CB -0.628 62.511 63.200 -0.102 0.000 0.844 231 S HN 0.181 nan 8.310 nan 0.000 0.459 232 L N 1.659 122.863 121.223 -0.032 0.000 2.012 232 L HA 0.024 4.363 4.340 -0.001 0.000 0.210 232 L C 2.377 179.240 176.870 -0.012 0.000 1.073 232 L CA 1.682 56.510 54.840 -0.020 0.000 0.748 232 L CB -0.821 41.252 42.059 0.024 0.000 0.891 232 L HN 0.407 nan 8.230 nan 0.000 0.431 233 L N -0.806 120.420 121.223 0.006 0.000 2.012 233 L HA -0.237 4.103 4.340 -0.001 0.000 0.210 233 L C 2.585 179.450 176.870 -0.008 0.000 1.073 233 L CA 1.688 56.532 54.840 0.007 0.000 0.748 233 L CB -0.678 41.389 42.059 0.013 0.000 0.891 233 L HN 0.379 nan 8.230 nan 0.000 0.431 234 E N -0.004 120.181 120.200 -0.026 0.000 2.077 234 E HA -0.226 4.123 4.350 -0.001 0.000 0.193 234 E C 2.267 178.844 176.600 -0.038 0.000 0.989 234 E CA 1.177 57.557 56.400 -0.033 0.000 0.800 234 E CB -0.111 29.552 29.700 -0.061 0.000 0.746 234 E HN 0.503 nan 8.360 nan 0.000 0.452 235 A N 0.843 123.613 122.820 -0.084 0.000 1.969 235 A HA -0.067 4.253 4.320 -0.001 0.000 0.218 235 A C 2.334 179.901 177.584 -0.028 0.000 1.169 235 A CA 1.568 53.540 52.037 -0.109 0.000 0.635 235 A CB -0.780 18.109 19.000 -0.185 0.000 0.810 235 A HN 0.360 nan 8.150 nan 0.000 0.445 236 G N -0.868 107.926 108.800 -0.011 0.000 2.394 236 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.215 236 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.215 236 G C 1.602 176.486 174.900 -0.027 0.000 1.165 236 G CA 1.167 46.290 45.100 0.038 0.000 0.784 236 G HN 0.552 nan 8.290 nan 0.000 0.535 237 Q N -0.228 119.554 119.800 -0.028 0.000 2.124 237 Q HA -0.051 4.289 4.340 -0.001 0.000 0.202 237 Q C 2.026 177.984 176.000 -0.069 0.000 0.977 237 Q CA 1.241 56.997 55.803 -0.079 0.000 0.850 237 Q CB -0.558 28.158 28.738 -0.037 0.000 0.901 237 Q HN 0.423 nan 8.270 nan 0.000 0.429 238 F N -0.000 119.855 119.950 -0.158 0.000 2.069 238 F HA -0.221 4.305 4.527 -0.000 0.000 0.298 238 F C 1.642 177.316 175.800 -0.209 0.000 1.113 238 F CA 1.409 59.307 58.000 -0.169 0.000 1.214 238 F CB -0.154 38.758 39.000 -0.145 0.000 0.978 238 F HN 0.125 nan 8.300 nan 0.000 0.474 239 I N 0.679 121.257 120.570 0.013 0.000 2.226 239 I HA -0.278 3.892 4.170 -0.001 0.000 0.245 239 I C 2.752 178.719 176.117 -0.251 0.000 1.100 239 I CA 1.477 62.746 61.300 -0.052 0.000 1.374 239 I CB -2.190 35.895 38.000 0.142 0.000 1.057 239 I HN 0.253 nan 8.210 nan 0.000 0.413 240 A N 0.479 122.972 122.820 -0.544 0.000 1.908 240 A HA -0.204 4.116 4.320 -0.001 0.000 0.218 240 A C 2.449 179.758 177.584 -0.459 0.000 1.181 240 A CA 2.447 53.904 52.037 -0.967 0.000 0.627 240 A CB -1.084 17.172 19.000 -1.240 0.000 0.818 240 A HN 0.410 nan 8.150 nan 0.000 0.445 241 T N 0.410 114.749 114.554 -0.358 0.000 2.708 241 T HA -0.094 4.256 4.350 -0.001 0.000 0.266 241 T C 1.828 176.363 174.700 -0.274 0.000 1.037 241 T CA 1.535 63.465 62.100 -0.283 0.000 1.146 241 T CB -0.383 68.320 68.868 -0.275 0.000 0.865 241 T HN 0.371 nan 8.240 nan 0.000 0.435 242 L N 0.602 121.615 121.223 -0.350 0.000 1.994 242 L HA -0.092 4.248 4.340 -0.001 0.000 0.208 242 L C 2.800 179.571 176.870 -0.164 0.000 1.071 242 L CA 1.496 56.152 54.840 -0.307 0.000 0.745 242 L CB -0.555 41.239 42.059 -0.442 0.000 0.892 242 L HN 0.303 nan 8.230 nan 0.000 0.431 243 E N 0.033 120.151 120.200 -0.136 0.000 2.077 243 E HA -0.199 4.151 4.350 -0.001 0.000 0.193 243 E C 1.874 178.449 176.600 -0.042 0.000 0.989 243 E CA 1.219 57.586 56.400 -0.056 0.000 0.800 243 E CB -0.183 29.529 29.700 0.021 0.000 0.746 243 E HN 0.478 nan 8.360 nan 0.000 0.452 244 N N 0.694 119.354 118.700 -0.067 0.000 2.331 244 N HA -0.108 4.631 4.740 -0.001 0.000 0.180 244 N C 1.761 177.247 175.510 -0.040 0.000 1.019 244 N CA 0.649 53.676 53.050 -0.037 0.000 0.881 244 N CB -0.129 38.327 38.487 -0.051 0.000 0.972 244 N HN 0.010 nan 8.380 nan 0.000 0.435 245 R N 1.557 122.018 120.500 -0.065 0.000 2.066 245 R HA 0.034 4.373 4.340 -0.001 0.000 0.232 245 R C 1.834 178.120 176.300 -0.023 0.000 1.131 245 R CA 1.561 57.631 56.100 -0.051 0.000 0.955 245 R CB -0.297 29.958 30.300 -0.076 0.000 0.851 245 R HN 0.315 nan 8.270 nan 0.000 0.432 246 Q N -1.414 118.374 119.800 -0.019 0.000 2.250 246 Q HA 0.191 4.530 4.340 -0.001 0.000 0.200 246 Q C 0.840 176.860 176.000 0.034 0.000 0.941 246 Q CA 0.668 56.478 55.803 0.013 0.000 0.872 246 Q CB 0.403 29.158 28.738 0.028 0.000 0.965 246 Q HN 0.576 nan 8.270 nan 0.000 0.480 247 G N 1.315 110.132 108.800 0.028 0.000 2.198 247 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.260 247 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.260 247 G C -0.208 174.761 174.900 0.116 0.000 1.025 247 G CA 0.291 45.425 45.100 0.055 0.000 0.769 247 G HN 0.185 nan 8.290 nan 0.000 0.507 248 L N -0.986 120.285 121.223 0.080 0.000 2.341 248 L HA 0.616 4.956 4.340 -0.001 0.000 0.267 248 L C 0.380 177.196 176.870 -0.090 0.000 1.009 248 L CA -1.197 53.718 54.840 0.126 0.000 0.819 248 L CB 1.815 43.959 42.059 0.142 0.000 1.323 248 L HN -0.064 nan 8.230 nan 0.000 0.425 249 K N 1.146 121.399 120.400 -0.244 0.000 2.123 249 K HA 0.520 4.840 4.320 -0.001 0.000 0.259 249 K C -1.010 175.584 176.600 -0.011 0.000 0.960 249 K CA -0.792 55.333 56.287 -0.271 0.000 0.872 249 K CB 2.492 34.583 32.500 -0.682 0.000 1.079 249 K HN 0.206 nan 8.250 nan 0.000 0.440 250 V N 1.824 121.775 119.914 0.063 0.000 2.498 250 V HA 0.184 4.304 4.120 -0.001 0.000 0.279 250 V C 0.592 176.735 176.094 0.081 0.000 1.048 250 V CA -0.006 62.392 62.300 0.164 0.000 0.967 250 V CB 0.637 32.632 31.823 0.287 0.000 0.988 250 V HN 1.033 nan 8.190 nan 0.000 0.473 251 A N 3.287 126.158 122.820 0.084 0.000 2.739 251 A HA -0.212 4.107 4.320 -0.001 0.000 0.296 251 A C 0.541 178.084 177.584 -0.068 0.000 1.488 251 A CA 0.602 52.625 52.037 -0.023 0.000 0.746 251 A CB -1.897 16.975 19.000 -0.213 0.000 1.047 251 A HN 1.436 nan 8.150 nan 0.000 0.477 252 C N 0.748 120.039 119.300 -0.015 0.000 2.289 252 C HA 0.588 5.048 4.460 -0.001 0.000 0.340 252 C C -0.079 174.835 174.990 -0.127 0.000 1.152 252 C CA -1.347 57.667 59.018 -0.006 0.000 1.650 252 C CB -0.306 27.429 27.740 -0.007 0.000 2.203 252 C HN 0.527 nan 8.230 nan 0.000 0.511 253 P HA -0.120 nan 4.420 nan 0.000 0.215 253 P C 1.232 178.208 177.300 -0.541 0.000 1.153 253 P CA 1.621 64.416 63.100 -0.508 0.000 0.853 253 P CB 0.208 31.309 31.700 -0.999 0.000 0.788 254 E N -0.294 119.521 120.200 -0.642 0.000 2.085 254 E HA -0.222 4.127 4.350 -0.001 0.000 0.194 254 E C 2.066 178.566 176.600 -0.166 0.000 0.994 254 E CA 1.221 57.352 56.400 -0.449 0.000 0.801 254 E CB -0.667 28.876 29.700 -0.262 0.000 0.743 254 E HN 0.413 nan 8.360 nan 0.000 0.453 255 E N 0.464 120.596 120.200 -0.114 0.000 2.058 255 E HA -0.228 4.122 4.350 -0.001 0.000 0.194 255 E C 1.979 178.554 176.600 -0.040 0.000 0.997 255 E CA 1.336 57.715 56.400 -0.035 0.000 0.801 255 E CB -0.124 29.589 29.700 0.021 0.000 0.746 255 E HN 0.260 nan 8.360 nan 0.000 0.450 256 I N 0.782 121.297 120.570 -0.092 0.000 2.252 256 I HA -0.236 3.933 4.170 -0.001 0.000 0.245 256 I C 2.583 178.565 176.117 -0.226 0.000 1.102 256 I CA 0.949 62.165 61.300 -0.140 0.000 1.385 256 I CB -0.325 37.613 38.000 -0.103 0.000 1.064 256 I HN 0.197 nan 8.210 nan 0.000 0.414 257 A N 0.152 122.900 122.820 -0.121 0.000 1.908 257 A HA -0.289 4.031 4.320 -0.001 0.000 0.218 257 A C 2.309 179.879 177.584 -0.022 0.000 1.181 257 A CA 1.650 53.682 52.037 -0.009 0.000 0.627 257 A CB -1.001 18.123 19.000 0.207 0.000 0.818 257 A HN 0.508 nan 8.150 nan 0.000 0.445 258 Y N 0.670 120.902 120.300 -0.114 0.000 2.163 258 Y HA -0.162 4.388 4.550 -0.001 0.000 0.288 258 Y C 2.479 178.290 175.900 -0.148 0.000 1.136 258 Y CA 1.850 59.891 58.100 -0.098 0.000 1.147 258 Y CB -0.360 38.044 38.460 -0.093 0.000 0.987 258 Y HN 0.278 nan 8.280 nan 0.000 0.509 259 R N -0.332 120.013 120.500 -0.258 0.000 2.096 259 R HA -0.154 4.186 4.340 -0.001 0.000 0.235 259 R C 1.792 177.860 176.300 -0.385 0.000 1.127 259 R CA 1.520 57.417 56.100 -0.338 0.000 0.968 259 R CB -0.266 29.891 30.300 -0.238 0.000 0.861 259 R HN 0.454 nan 8.270 nan 0.000 0.440 260 Q N 0.554 120.059 119.800 -0.492 0.000 2.403 260 Q HA 0.050 4.389 4.340 -0.001 0.000 0.203 260 Q C 0.090 175.819 176.000 -0.451 0.000 0.932 260 Q CA 0.273 55.711 55.803 -0.608 0.000 0.945 260 Q CB 0.478 28.462 28.738 -1.256 0.000 1.045 260 Q HN 0.292 nan 8.270 nan 0.000 0.511 261 K N -1.296 118.923 120.400 -0.302 0.000 3.391 261 K HA -0.156 4.164 4.320 -0.001 0.000 0.307 261 K C 0.200 176.897 176.600 0.161 0.000 1.304 261 K CA 0.672 56.907 56.287 -0.088 0.000 0.904 261 K CB -1.471 30.992 32.500 -0.062 0.000 1.293 261 K HN 0.225 nan 8.250 nan 0.000 0.470 262 W N 0.934 122.250 121.300 0.028 0.000 2.467 262 W HA 0.152 4.812 4.660 -0.000 0.000 0.275 262 W C 1.387 177.959 176.519 0.088 0.000 1.239 262 W CA 0.729 58.111 57.345 0.061 0.000 1.266 262 W CB -0.299 29.206 29.460 0.075 0.000 1.112 262 W HN 0.290 nan 8.180 nan 0.000 0.576 263 I N -1.024 119.738 120.570 0.319 0.000 2.934 263 I HA 0.475 4.645 4.170 -0.001 0.000 0.306 263 I C -0.436 175.840 176.117 0.264 0.000 1.110 263 I CA -1.265 60.192 61.300 0.261 0.000 1.019 263 I CB 2.125 40.282 38.000 0.262 0.000 1.227 263 I HN -0.265 nan 8.210 nan 0.000 0.434 264 D N 3.348 123.884 120.400 0.226 0.000 2.478 264 D HA 0.541 5.180 4.640 -0.001 0.000 0.263 264 D C 1.096 177.559 176.300 0.270 0.000 1.153 264 D CA -0.322 53.829 54.000 0.252 0.000 1.038 264 D CB 1.256 42.146 40.800 0.150 0.000 1.120 264 D HN 0.692 nan 8.370 nan 0.000 0.564 265 A N 0.139 123.135 122.820 0.294 0.000 1.908 265 A HA -0.054 4.265 4.320 -0.001 0.000 0.218 265 A C 2.166 179.742 177.584 -0.014 0.000 1.181 265 A CA 2.632 54.712 52.037 0.071 0.000 0.627 265 A CB -1.507 17.558 19.000 0.108 0.000 0.818 265 A HN 0.694 nan 8.150 nan 0.000 0.445 266 A N -0.919 121.923 122.820 0.036 0.000 1.902 266 A HA -0.209 4.111 4.320 -0.001 0.000 0.217 266 A C 2.124 179.724 177.584 0.027 0.000 1.181 266 A CA 1.730 53.781 52.037 0.024 0.000 0.623 266 A CB -0.586 18.437 19.000 0.038 0.000 0.818 266 A HN 0.656 nan 8.150 nan 0.000 0.443 267 Q N -1.118 118.714 119.800 0.055 0.000 2.050 267 Q HA -0.163 4.177 4.340 -0.001 0.000 0.202 267 Q C 2.091 178.118 176.000 0.045 0.000 0.980 267 Q CA 1.498 57.345 55.803 0.073 0.000 0.840 267 Q CB -0.348 28.460 28.738 0.117 0.000 0.898 267 Q HN 0.559 nan 8.270 nan 0.000 0.424 268 L N 1.177 122.387 121.223 -0.022 0.000 2.012 268 L HA -0.225 4.114 4.340 -0.001 0.000 0.210 268 L C 2.192 179.012 176.870 -0.082 0.000 1.073 268 L CA 2.058 56.834 54.840 -0.108 0.000 0.748 268 L CB -0.484 41.340 42.059 -0.392 0.000 0.891 268 L HN 0.221 nan 8.230 nan 0.000 0.431 269 E N -0.804 119.344 120.200 -0.086 0.000 2.118 269 E HA -0.271 4.079 4.350 -0.001 0.000 0.195 269 E C 2.238 178.835 176.600 -0.005 0.000 0.992 269 E CA 1.200 57.567 56.400 -0.054 0.000 0.804 269 E CB -0.124 29.548 29.700 -0.048 0.000 0.741 269 E HN 0.367 nan 8.360 nan 0.000 0.458 270 K N 0.249 120.659 120.400 0.016 0.000 2.097 270 K HA -0.132 4.188 4.320 -0.001 0.000 0.206 270 K C 2.108 178.747 176.600 0.065 0.000 1.049 270 K CA 1.004 57.315 56.287 0.040 0.000 0.933 270 K CB -0.060 32.469 32.500 0.049 0.000 0.717 270 K HN 0.277 nan 8.250 nan 0.000 0.442 271 L N -0.122 121.151 121.223 0.084 0.000 2.109 271 L HA -0.108 4.231 4.340 -0.001 0.000 0.207 271 L C 2.528 179.474 176.870 0.127 0.000 1.086 271 L CA 0.976 55.898 54.840 0.138 0.000 0.760 271 L CB -0.476 41.694 42.059 0.185 0.000 0.910 271 L HN 0.147 nan 8.230 nan 0.000 0.437 272 A N 0.221 123.088 122.820 0.079 0.000 1.930 272 A HA -0.093 4.226 4.320 -0.001 0.000 0.217 272 A C 2.582 180.209 177.584 0.071 0.000 1.175 272 A CA 1.408 53.491 52.037 0.076 0.000 0.627 272 A CB -0.550 18.462 19.000 0.021 0.000 0.815 272 A HN 0.366 nan 8.150 nan 0.000 0.443 273 A N 0.690 123.542 122.820 0.053 0.000 1.884 273 A HA -0.147 4.173 4.320 -0.001 0.000 0.219 273 A C 0.228 177.843 177.584 0.051 0.000 1.197 273 A CA 2.154 54.217 52.037 0.043 0.000 0.637 273 A CB -1.909 17.112 19.000 0.034 0.000 0.827 273 A HN 0.465 nan 8.150 nan 0.000 0.450 274 P HA 0.019 nan 4.420 nan 0.000 0.230 274 P C 0.801 178.140 177.300 0.064 0.000 1.158 274 P CA 0.711 63.844 63.100 0.056 0.000 0.769 274 P CB 0.025 31.762 31.700 0.061 0.000 0.807 275 L N -2.142 119.132 121.223 0.086 0.000 2.693 275 L HA 0.286 4.626 4.340 -0.001 0.000 0.235 275 L C 2.002 178.929 176.870 0.096 0.000 1.127 275 L CA 0.011 54.914 54.840 0.104 0.000 0.914 275 L CB -0.405 41.756 42.059 0.171 0.000 1.193 275 L HN -0.119 nan 8.230 nan 0.000 0.502 276 A N 0.503 123.365 122.820 0.071 0.000 2.131 276 A HA -0.205 4.115 4.320 -0.001 0.000 0.220 276 A C 2.158 179.772 177.584 0.050 0.000 1.158 276 A CA 1.516 53.587 52.037 0.056 0.000 0.665 276 A CB -0.246 18.776 19.000 0.038 0.000 0.795 276 A HN 0.337 nan 8.150 nan 0.000 0.460 277 K N -0.189 120.239 120.400 0.047 0.000 2.400 277 K HA -0.004 4.316 4.320 -0.001 0.000 0.194 277 K C 0.617 177.242 176.600 0.041 0.000 1.033 277 K CA 0.452 56.761 56.287 0.037 0.000 1.021 277 K CB 0.097 32.614 32.500 0.028 0.000 0.808 277 K HN 0.771 nan 8.250 nan 0.000 0.505 278 N N -1.805 116.931 118.700 0.059 0.000 2.619 278 N HA 0.086 4.826 4.740 -0.001 0.000 0.294 278 N C 0.870 176.434 175.510 0.090 0.000 1.279 278 N CA -0.280 52.808 53.050 0.063 0.000 0.867 278 N CB 1.147 39.669 38.487 0.059 0.000 1.329 278 N HN -0.104 nan 8.380 nan 0.000 0.557 279 G N -0.419 108.433 108.800 0.087 0.000 2.443 279 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.219 279 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.219 279 G C 1.008 175.993 174.900 0.143 0.000 1.131 279 G CA 0.447 45.603 45.100 0.094 0.000 0.775 279 G HN 0.647 nan 8.290 nan 0.000 0.547 280 Y N 1.513 121.840 120.300 0.044 0.000 2.200 280 Y HA 0.034 4.584 4.550 -0.001 0.000 0.290 280 Y C 2.805 178.782 175.900 0.129 0.000 1.137 280 Y CA 1.510 59.658 58.100 0.079 0.000 1.163 280 Y CB -0.191 38.299 38.460 0.050 0.000 0.988 280 Y HN 0.153 nan 8.280 nan 0.000 0.518 281 G N -0.820 108.156 108.800 0.295 0.000 2.422 281 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.218 281 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.218 281 G C 1.386 176.349 174.900 0.104 0.000 1.140 281 G CA 0.753 45.972 45.100 0.198 0.000 0.775 281 G HN 0.435 nan 8.290 nan 0.000 0.545 282 Q N -1.111 118.748 119.800 0.099 0.000 2.119 282 Q HA -0.092 4.248 4.340 -0.001 0.000 0.201 282 Q C 2.177 178.203 176.000 0.043 0.000 0.972 282 Q CA 1.193 57.032 55.803 0.059 0.000 0.847 282 Q CB -0.269 28.507 28.738 0.063 0.000 0.903 282 Q HN 0.619 nan 8.270 nan 0.000 0.433 283 Y N 1.132 121.388 120.300 -0.073 0.000 2.163 283 Y HA -0.189 4.360 4.550 -0.001 0.000 0.288 283 Y C 1.708 177.521 175.900 -0.145 0.000 1.136 283 Y CA 1.333 59.357 58.100 -0.127 0.000 1.147 283 Y CB -0.112 38.215 38.460 -0.221 0.000 0.987 283 Y HN 0.006 nan 8.280 nan 0.000 0.509 284 L N -0.092 121.043 121.223 -0.147 0.000 2.083 284 L HA -0.239 4.100 4.340 -0.001 0.000 0.209 284 L C 2.439 179.168 176.870 -0.235 0.000 1.083 284 L CA 1.649 56.350 54.840 -0.232 0.000 0.752 284 L CB -0.616 41.399 42.059 -0.073 0.000 0.899 284 L HN 0.132 nan 8.230 nan 0.000 0.433 285 K N 0.142 120.456 120.400 -0.142 0.000 2.063 285 K HA -0.232 4.088 4.320 -0.001 0.000 0.208 285 K C 2.293 178.797 176.600 -0.161 0.000 1.048 285 K CA 1.512 57.724 56.287 -0.125 0.000 0.928 285 K CB -0.129 32.334 32.500 -0.062 0.000 0.713 285 K HN 0.156 nan 8.250 nan 0.000 0.442 286 R N 1.096 121.485 120.500 -0.186 0.000 2.081 286 R HA -0.105 4.234 4.340 -0.001 0.000 0.235 286 R C 2.060 178.216 176.300 -0.239 0.000 1.131 286 R CA 1.205 57.192 56.100 -0.187 0.000 0.960 286 R CB -0.304 29.903 30.300 -0.156 0.000 0.856 286 R HN 0.145 nan 8.270 nan 0.000 0.436 287 L N 0.879 121.884 121.223 -0.363 0.000 2.263 287 L HA -0.223 4.117 4.340 -0.001 0.000 0.216 287 L C 2.259 179.018 176.870 -0.185 0.000 1.111 287 L CA 1.069 55.725 54.840 -0.306 0.000 0.773 287 L CB -0.402 41.427 42.059 -0.384 0.000 0.906 287 L HN 0.347 nan 8.230 nan 0.000 0.439 288 L N -0.628 120.470 121.223 -0.208 0.000 2.217 288 L HA -0.117 4.223 4.340 -0.001 0.000 0.211 288 L C 1.890 178.720 176.870 -0.067 0.000 1.107 288 L CA 1.620 56.365 54.840 -0.159 0.000 0.783 288 L CB -0.376 41.582 42.059 -0.167 0.000 0.919 288 L HN 0.412 nan 8.230 nan 0.000 0.442 289 T N -4.769 109.739 114.554 -0.077 0.000 3.288 289 T HA 0.205 4.555 4.350 -0.001 0.000 0.293 289 T C 0.045 174.708 174.700 -0.062 0.000 1.008 289 T CA -0.459 61.609 62.100 -0.053 0.000 0.929 289 T CB 0.228 69.067 68.868 -0.048 0.000 1.152 289 T HN 0.152 nan 8.240 nan 0.000 0.517 290 E N 1.148 121.297 120.200 -0.084 0.000 2.234 290 E HA 0.419 4.769 4.350 -0.001 0.000 0.266 290 E C -1.220 175.301 176.600 -0.132 0.000 0.877 290 E CA -0.552 55.788 56.400 -0.101 0.000 0.758 290 E CB 1.747 31.381 29.700 -0.110 0.000 1.170 290 E HN 0.077 nan 8.360 nan 0.000 0.415 291 T N 3.027 117.476 114.554 -0.174 0.000 2.749 291 T HA 0.272 4.621 4.350 -0.001 0.000 0.295 291 T C -0.517 173.929 174.700 -0.424 0.000 0.936 291 T CA -0.343 61.589 62.100 -0.280 0.000 1.060 291 T CB 0.770 69.438 68.868 -0.332 0.000 0.904 291 T HN 0.200 nan 8.240 nan 0.000 0.500 292 V N 5.347 125.047 119.914 -0.356 0.000 2.384 292 V HA 0.395 4.514 4.120 -0.001 0.000 0.287 292 V C -0.541 175.366 176.094 -0.312 0.000 1.020 292 V CA -0.952 61.160 62.300 -0.313 0.000 0.850 292 V CB 0.553 32.297 31.823 -0.131 0.000 0.987 292 V HN 0.800 nan 8.190 nan 0.000 0.436 293 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 293 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 293 Y CA 0.000 58.099 58.100 -0.002 0.000 1.940 293 Y CB 0.000 38.461 38.460 0.002 0.000 1.050 293 Y HN 0.000 nan 8.280 nan 0.000 0.758