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 1g23_1_D DATA FIRST_RESID 2 DATA SEQUENCE KRKGIILAGG SGTRLHPATL AISKQLLPVY DKPXIYYPLS TLXLAGIREI DATA SEQUENCE LIISTPQDTP RFQQLLGDGS NWGLDLQYAV QPSPDGLAQA FLIGESFIGN DATA SEQUENCE DLSALVLGDN LYYGHDFHEL LGSASQRQTG ASVFAYHVLD PERYGVVEFD DATA SEQUENCE QGGKAISLEE KPLEPKSNYA VTGLYFYDQQ VVDIARDLKP SPRGELEITD DATA SEQUENCE VNRAYLERGQ LSVEIXGRGY 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 0.000 176.611 176.600 0.018 0.000 0.988 2 K CA 0.000 56.292 56.287 0.008 0.000 0.838 2 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 3 R N 3.304 123.830 120.500 0.044 0.000 2.474 3 R HA 0.424 4.764 4.340 -0.000 0.000 0.295 3 R C -0.697 175.634 176.300 0.053 0.000 0.980 3 R CA -0.633 55.507 56.100 0.065 0.000 0.934 3 R CB 1.184 31.554 30.300 0.117 0.000 1.101 3 R HN 0.533 nan 8.270 nan 0.000 0.469 4 K N 0.707 121.142 120.400 0.058 0.000 2.166 4 K HA 0.501 4.821 4.320 -0.000 0.000 0.245 4 K C -0.358 176.353 176.600 0.184 0.000 0.967 4 K CA -0.872 55.472 56.287 0.095 0.000 0.863 4 K CB 2.059 34.536 32.500 -0.038 0.000 1.107 4 K HN 0.702 nan 8.250 nan 0.000 0.436 5 G N 0.986 109.926 108.800 0.234 0.000 2.481 5 G HA2 0.697 4.657 3.960 -0.000 0.000 0.315 5 G HA3 0.697 4.657 3.960 -0.000 0.000 0.315 5 G C -0.967 173.971 174.900 0.063 0.000 1.231 5 G CA -0.648 44.528 45.100 0.126 0.000 0.968 5 G HN 0.439 nan 8.290 nan 0.000 0.482 6 I N 0.933 121.495 120.570 -0.014 0.000 2.533 6 I HA 0.389 4.559 4.170 -0.000 0.000 0.290 6 I C -0.805 175.248 176.117 -0.106 0.000 1.056 6 I CA -0.659 60.563 61.300 -0.130 0.000 1.057 6 I CB 2.504 40.407 38.000 -0.161 0.000 1.240 6 I HN 0.196 nan 8.210 nan 0.000 0.423 7 I N 6.360 126.840 120.570 -0.151 0.000 2.362 7 I HA 0.268 4.438 4.170 -0.000 0.000 0.289 7 I C -0.780 175.257 176.117 -0.133 0.000 0.994 7 I CA -0.721 60.515 61.300 -0.107 0.000 1.158 7 I CB 1.841 39.766 38.000 -0.125 0.000 1.315 7 I HN 0.308 nan 8.210 nan 0.000 0.451 8 L N 7.508 128.688 121.223 -0.071 0.000 2.255 8 L HA 0.583 4.923 4.340 -0.000 0.000 0.289 8 L C 0.426 177.275 176.870 -0.036 0.000 1.046 8 L CA 0.246 55.046 54.840 -0.066 0.000 0.816 8 L CB 0.942 42.983 42.059 -0.029 0.000 1.197 8 L HN 0.696 nan 8.230 nan 0.000 0.427 9 A N 4.087 126.867 122.820 -0.067 0.000 2.705 9 A HA 0.675 4.995 4.320 -0.000 0.000 0.294 9 A C 0.688 178.309 177.584 0.061 0.000 1.039 9 A CA 0.135 52.157 52.037 -0.025 0.000 1.005 9 A CB -0.406 18.481 19.000 -0.187 0.000 1.192 9 A HN 0.771 nan 8.150 nan 0.000 0.513 10 G N -0.232 108.595 108.800 0.046 0.000 2.928 10 G HA2 0.606 4.566 3.960 -0.000 0.000 0.163 10 G HA3 0.606 4.566 3.960 -0.000 0.000 0.163 10 G C 0.696 175.636 174.900 0.066 0.000 1.573 10 G CA -0.030 45.112 45.100 0.070 0.000 1.084 10 G HN 1.786 nan 8.290 nan 0.000 0.569 11 G N -1.905 106.921 108.800 0.043 0.000 2.788 11 G HA2 0.251 4.211 3.960 -0.000 0.000 0.686 11 G HA3 0.251 4.211 3.960 -0.000 0.000 0.686 11 G C 0.061 174.964 174.900 0.005 0.000 1.147 11 G CA 0.226 45.341 45.100 0.025 0.000 0.755 11 G HN 1.449 nan 8.290 nan 0.000 0.634 12 S N 0.574 116.267 115.700 -0.012 0.000 2.673 12 S HA 0.364 4.834 4.470 -0.000 0.000 0.308 12 S C 1.902 176.452 174.600 -0.084 0.000 1.246 12 S CA 1.259 59.435 58.200 -0.039 0.000 1.077 12 S CB 0.271 63.452 63.200 -0.032 0.000 0.814 12 S HN 2.016 nan 8.310 nan 0.000 0.503 13 G N 3.573 112.286 108.800 -0.145 0.000 2.394 13 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.215 13 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.215 13 G C 1.580 176.258 174.900 -0.369 0.000 1.165 13 G CA 1.014 45.943 45.100 -0.285 0.000 0.784 13 G HN 0.939 nan 8.290 nan 0.000 0.535 14 T N 0.475 114.847 114.554 -0.304 0.000 2.572 14 T HA -0.440 3.910 4.350 -0.000 0.000 0.258 14 T C 2.155 176.795 174.700 -0.101 0.000 1.154 14 T CA 2.040 64.040 62.100 -0.167 0.000 1.157 14 T CB -0.694 68.158 68.868 -0.027 0.000 0.856 14 T HN 0.391 nan 8.240 nan 0.000 0.443 15 R N 0.533 120.979 120.500 -0.089 0.000 2.159 15 R HA -0.136 4.203 4.340 -0.000 0.000 0.249 15 R C 2.691 178.943 176.300 -0.080 0.000 1.136 15 R CA 2.281 58.333 56.100 -0.080 0.000 0.951 15 R CB -0.509 29.725 30.300 -0.110 0.000 0.876 15 R HN 0.520 nan 8.270 nan 0.000 0.440 16 L N -0.308 120.852 121.223 -0.106 0.000 2.109 16 L HA -0.055 4.285 4.340 -0.000 0.000 0.207 16 L C 0.783 177.765 176.870 0.187 0.000 1.086 16 L CA 0.787 55.618 54.840 -0.015 0.000 0.760 16 L CB -0.944 41.094 42.059 -0.034 0.000 0.910 16 L HN 0.394 nan 8.230 nan 0.000 0.437 17 H N 1.095 120.209 119.070 0.073 0.000 3.181 17 H HA -0.094 4.462 4.556 -0.000 0.000 0.316 17 H C -1.342 174.038 175.328 0.088 0.000 0.995 17 H CA -0.569 55.519 56.048 0.066 0.000 1.332 17 H CB 0.571 30.355 29.762 0.037 0.000 1.245 17 H HN 0.104 nan 8.280 nan 0.000 0.592 18 P HA 0.072 nan 4.420 nan 0.000 0.262 18 P C 0.642 178.018 177.300 0.127 0.000 1.304 18 P CA 0.542 63.713 63.100 0.117 0.000 0.859 18 P CB 0.282 31.974 31.700 -0.014 0.000 1.310 19 A N 1.342 124.251 122.820 0.149 0.000 1.883 19 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 19 A C 2.015 179.675 177.584 0.127 0.000 1.186 19 A CA 2.459 54.561 52.037 0.109 0.000 0.624 19 A CB -1.831 17.250 19.000 0.135 0.000 0.822 19 A HN 0.367 nan 8.150 nan 0.000 0.444 20 T N -2.304 112.362 114.554 0.186 0.000 3.324 20 T HA 0.372 4.722 4.350 -0.000 0.000 0.250 20 T C 1.202 176.052 174.700 0.251 0.000 1.059 20 T CA 0.100 62.290 62.100 0.150 0.000 0.951 20 T CB -0.346 68.559 68.868 0.062 0.000 1.030 20 T HN 0.285 nan 8.240 nan 0.000 0.576 21 L N -0.178 121.195 121.223 0.251 0.000 2.275 21 L HA 0.173 4.513 4.340 -0.000 0.000 0.215 21 L C 2.669 179.580 176.870 0.068 0.000 1.119 21 L CA 1.208 56.116 54.840 0.114 0.000 0.790 21 L CB -0.263 41.755 42.059 -0.067 0.000 0.919 21 L HN 0.541 nan 8.230 nan 0.000 0.443 22 A N -1.045 121.808 122.820 0.055 0.000 2.382 22 A HA 0.447 4.767 4.320 -0.000 0.000 0.228 22 A C 0.465 178.054 177.584 0.009 0.000 1.217 22 A CA 0.040 52.089 52.037 0.020 0.000 0.923 22 A CB 0.373 19.375 19.000 0.003 0.000 0.979 22 A HN 0.231 nan 8.150 nan 0.000 0.515 23 I N -1.606 118.977 120.570 0.022 0.000 2.842 23 I HA 0.229 4.399 4.170 -0.000 0.000 0.297 23 I C 0.050 176.165 176.117 -0.005 0.000 1.380 23 I CA -0.582 60.711 61.300 -0.011 0.000 1.018 23 I CB 1.999 39.986 38.000 -0.022 0.000 1.311 23 I HN -0.029 nan 8.210 nan 0.000 0.439 24 S N 3.074 118.752 115.700 -0.037 0.000 2.563 24 S HA 0.070 4.539 4.470 -0.000 0.000 0.284 24 S C 1.272 175.885 174.600 0.023 0.000 1.331 24 S CA 0.101 58.299 58.200 -0.004 0.000 1.047 24 S CB 0.708 63.913 63.200 0.009 0.000 0.859 24 S HN 0.784 nan 8.310 nan 0.000 0.514 25 K N 2.251 122.677 120.400 0.044 0.000 2.089 25 K HA -0.226 4.094 4.320 -0.000 0.000 0.210 25 K C 1.694 178.351 176.600 0.095 0.000 1.048 25 K CA 2.152 58.470 56.287 0.053 0.000 0.926 25 K CB -0.199 32.324 32.500 0.039 0.000 0.714 25 K HN 0.710 nan 8.250 nan 0.000 0.448 26 Q N 0.003 119.909 119.800 0.177 0.000 2.482 26 Q HA 0.056 4.396 4.340 -0.000 0.000 0.209 26 Q C 1.275 177.446 176.000 0.284 0.000 0.961 26 Q CA 0.475 56.444 55.803 0.276 0.000 0.945 26 Q CB 0.298 29.280 28.738 0.407 0.000 1.012 26 Q HN 0.340 nan 8.270 nan 0.000 0.515 27 L N -0.637 120.658 121.223 0.120 0.000 2.554 27 L HA 0.189 4.528 4.340 -0.000 0.000 0.225 27 L C 0.122 177.008 176.870 0.028 0.000 1.104 27 L CA -0.183 54.679 54.840 0.037 0.000 0.866 27 L CB 0.154 42.145 42.059 -0.113 0.000 1.047 27 L HN 0.158 nan 8.230 nan 0.000 0.468 28 L N 1.357 122.603 121.223 0.039 0.000 2.461 28 L HA 0.148 4.488 4.340 -0.000 0.000 0.272 28 L C -1.979 174.911 176.870 0.033 0.000 1.197 28 L CA -1.722 53.135 54.840 0.027 0.000 0.836 28 L CB -0.388 41.691 42.059 0.033 0.000 1.105 28 L HN -0.154 nan 8.230 nan 0.000 0.477 29 P HA 0.142 nan 4.420 nan 0.000 0.277 29 P C -0.817 176.513 177.300 0.049 0.000 1.240 29 P CA -0.299 62.815 63.100 0.023 0.000 0.798 29 P CB 1.198 32.894 31.700 -0.007 0.000 0.979 30 V N 5.139 125.108 119.914 0.092 0.000 2.284 30 V HA 0.136 4.256 4.120 -0.000 0.000 0.274 30 V C 0.495 176.716 176.094 0.213 0.000 1.023 30 V CA 0.064 62.401 62.300 0.063 0.000 0.808 30 V CB -0.565 31.169 31.823 -0.150 0.000 1.035 30 V HN 0.706 nan 8.190 nan 0.000 0.445 31 Y N 4.654 124.971 120.300 0.028 0.000 2.749 31 Y HA -0.402 4.147 4.550 -0.000 0.000 0.477 31 Y C 1.237 177.164 175.900 0.045 0.000 1.115 31 Y CA 2.534 60.656 58.100 0.037 0.000 2.869 31 Y CB -0.903 37.588 38.460 0.052 0.000 1.077 31 Y HN 0.740 nan 8.280 nan 0.000 0.595 32 D N 0.907 121.236 120.400 -0.119 0.000 2.556 32 D HA 0.226 4.866 4.640 -0.000 0.000 0.237 32 D C -0.073 176.156 176.300 -0.118 0.000 1.296 32 D CA 0.479 54.284 54.000 -0.326 0.000 0.807 32 D CB 0.137 40.616 40.800 -0.535 0.000 1.084 32 D HN 0.734 nan 8.370 nan 0.000 0.510 33 K N -0.876 119.501 120.400 -0.038 0.000 2.555 33 K HA 0.584 4.904 4.320 -0.000 0.000 0.279 33 K C -3.444 173.057 176.600 -0.166 0.000 0.986 33 K CA -1.623 54.539 56.287 -0.208 0.000 0.880 33 K CB 1.787 34.166 32.500 -0.202 0.000 1.474 33 K HN -0.336 nan 8.250 nan 0.000 0.433 37 Y N 0.701 121.141 120.300 0.233 0.000 2.352 37 Y HA -0.153 4.396 4.550 -0.000 0.000 0.292 37 Y C 2.032 177.940 175.900 0.014 0.000 1.136 37 Y CA 1.721 59.878 58.100 0.095 0.000 1.227 37 Y CB -0.813 37.616 38.460 -0.052 0.000 0.991 37 Y HN 0.291 nan 8.280 nan 0.000 0.545 38 Y N 0.262 120.744 120.300 0.303 0.000 2.070 38 Y HA -0.162 4.388 4.550 -0.000 0.000 0.279 38 Y C 0.058 176.090 175.900 0.220 0.000 1.134 38 Y CA 1.630 59.869 58.100 0.232 0.000 1.113 38 Y CB -2.107 36.463 38.460 0.183 0.000 0.981 38 Y HN 0.047 nan 8.280 nan 0.000 0.487 39 P HA -0.165 nan 4.420 nan 0.000 0.217 39 P C 1.845 179.259 177.300 0.190 0.000 1.150 39 P CA 1.275 64.540 63.100 0.275 0.000 0.832 39 P CB -0.031 31.804 31.700 0.226 0.000 0.787 40 L N 1.348 122.673 121.223 0.170 0.000 2.012 40 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 40 L C 2.594 179.533 176.870 0.116 0.000 1.073 40 L CA 2.729 57.644 54.840 0.126 0.000 0.748 40 L CB -1.549 40.589 42.059 0.131 0.000 0.891 40 L HN 0.031 nan 8.230 nan 0.000 0.431 41 S N -2.824 112.936 115.700 0.101 0.000 2.447 41 S HA -0.144 4.326 4.470 -0.000 0.000 0.233 41 S C 1.786 176.453 174.600 0.113 0.000 1.006 41 S CA 1.248 59.488 58.200 0.067 0.000 0.957 41 S CB -0.937 62.270 63.200 0.013 0.000 0.773 41 S HN 0.553 nan 8.310 nan 0.000 0.507 42 T N 2.903 117.562 114.554 0.175 0.000 2.701 42 T HA 0.169 4.519 4.350 -0.000 0.000 0.263 42 T C 0.997 175.745 174.700 0.080 0.000 1.040 42 T CA 0.871 63.085 62.100 0.190 0.000 1.147 42 T CB -0.538 68.488 68.868 0.263 0.000 0.865 42 T HN 0.330 nan 8.240 nan 0.000 0.426 46 A N 0.395 123.214 122.820 -0.002 0.000 2.238 46 A HA 0.505 4.825 4.320 -0.000 0.000 0.208 46 A C 1.718 179.381 177.584 0.132 0.000 1.177 46 A CA 1.089 53.158 52.037 0.053 0.000 0.804 46 A CB -0.387 18.710 19.000 0.162 0.000 0.823 46 A HN 0.746 nan 8.150 nan 0.000 0.482 47 G N -0.999 107.917 108.800 0.194 0.000 2.157 47 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.248 47 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.248 47 G C 0.067 175.169 174.900 0.337 0.000 0.979 47 G CA 0.218 45.508 45.100 0.317 0.000 0.650 47 G HN 0.457 nan 8.290 nan 0.000 0.529 48 I N 0.287 121.021 120.570 0.273 0.000 2.342 48 I HA 0.374 4.544 4.170 -0.000 0.000 0.291 48 I C 1.546 177.707 176.117 0.072 0.000 1.010 48 I CA -0.616 60.774 61.300 0.150 0.000 1.308 48 I CB 1.223 39.295 38.000 0.120 0.000 1.400 48 I HN 0.065 nan 8.210 nan 0.000 0.488 49 R N 3.341 123.758 120.500 -0.138 0.000 2.307 49 R HA 0.141 4.480 4.340 -0.000 0.000 0.200 49 R C 0.240 176.454 176.300 -0.143 0.000 0.893 49 R CA 0.080 55.981 56.100 -0.332 0.000 1.042 49 R CB 0.503 30.395 30.300 -0.679 0.000 1.059 49 R HN 0.555 nan 8.270 nan 0.000 0.530 50 E N 1.637 121.810 120.200 -0.045 0.000 2.129 50 E HA 0.378 4.728 4.350 -0.000 0.000 0.268 50 E C -1.165 175.542 176.600 0.178 0.000 0.900 50 E CA -0.286 56.141 56.400 0.045 0.000 0.755 50 E CB 0.863 30.576 29.700 0.021 0.000 1.117 50 E HN 0.036 nan 8.360 nan 0.000 0.410 51 I N 4.817 125.455 120.570 0.114 0.000 2.607 51 I HA 0.268 4.438 4.170 -0.000 0.000 0.290 51 I C -1.197 174.750 176.117 -0.284 0.000 1.129 51 I CA -1.112 60.185 61.300 -0.006 0.000 1.042 51 I CB 1.916 39.883 38.000 -0.055 0.000 1.242 51 I HN 0.485 nan 8.210 nan 0.000 0.421 52 L N 7.471 128.326 121.223 -0.615 0.000 2.317 52 L HA 0.635 4.975 4.340 -0.000 0.000 0.281 52 L C -1.065 175.478 176.870 -0.544 0.000 1.024 52 L CA 0.012 54.360 54.840 -0.819 0.000 0.810 52 L CB 1.284 42.486 42.059 -1.428 0.000 1.240 52 L HN 0.414 nan 8.230 nan 0.000 0.427 53 I N 6.209 126.457 120.570 -0.536 0.000 2.362 53 I HA 0.393 4.563 4.170 -0.000 0.000 0.289 53 I C -0.617 175.336 176.117 -0.274 0.000 0.994 53 I CA -0.337 60.705 61.300 -0.430 0.000 1.158 53 I CB 1.465 39.134 38.000 -0.552 0.000 1.315 53 I HN 0.513 nan 8.210 nan 0.000 0.451 54 I N 5.492 125.931 120.570 -0.218 0.000 2.354 54 I HA 0.431 4.601 4.170 -0.000 0.000 0.292 54 I C 0.103 176.184 176.117 -0.060 0.000 0.989 54 I CA 0.038 61.267 61.300 -0.118 0.000 1.188 54 I CB 1.781 39.705 38.000 -0.127 0.000 1.342 54 I HN 0.516 nan 8.210 nan 0.000 0.457 55 S N 2.964 118.682 115.700 0.030 0.000 2.776 55 S HA 0.550 5.020 4.470 -0.000 0.000 0.292 55 S C -0.372 174.293 174.600 0.108 0.000 1.187 55 S CA -0.493 57.772 58.200 0.108 0.000 0.834 55 S CB 1.731 65.096 63.200 0.275 0.000 1.199 55 S HN 0.717 nan 8.310 nan 0.000 0.514 56 T N 0.679 115.308 114.554 0.126 0.000 2.828 56 T HA 0.398 4.748 4.350 -0.000 0.000 0.290 56 T C -2.139 172.610 174.700 0.081 0.000 1.019 56 T CA -1.022 61.127 62.100 0.082 0.000 1.031 56 T CB 0.374 69.282 68.868 0.067 0.000 1.001 56 T HN 0.305 nan 8.240 nan 0.000 0.531 57 P HA -0.150 nan 4.420 nan 0.000 0.215 57 P C 1.936 179.256 177.300 0.033 0.000 1.153 57 P CA 1.042 64.166 63.100 0.040 0.000 0.853 57 P CB -0.008 31.708 31.700 0.027 0.000 0.788 58 Q N -0.567 119.251 119.800 0.029 0.000 2.172 58 Q HA -0.125 4.215 4.340 -0.000 0.000 0.200 58 Q C 1.195 177.197 176.000 0.004 0.000 0.964 58 Q CA 1.573 57.384 55.803 0.013 0.000 0.855 58 Q CB -1.373 27.372 28.738 0.012 0.000 0.918 58 Q HN 0.299 nan 8.270 nan 0.000 0.444 59 D N 0.792 121.212 120.400 0.033 0.000 2.271 59 D HA 0.000 4.640 4.640 -0.000 0.000 0.206 59 D C 1.554 177.903 176.300 0.082 0.000 0.967 59 D CA 1.062 55.064 54.000 0.004 0.000 0.867 59 D CB 0.081 40.921 40.800 0.067 0.000 0.960 59 D HN 0.233 nan 8.370 nan 0.000 0.509 60 T N 2.022 116.687 114.554 0.185 0.000 2.597 60 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 60 T C -0.882 173.860 174.700 0.071 0.000 1.053 60 T CA 1.628 63.863 62.100 0.225 0.000 1.165 60 T CB -1.229 67.718 68.868 0.132 0.000 0.863 60 T HN 0.158 nan 8.240 nan 0.000 0.427 61 P HA -0.096 nan 4.420 nan 0.000 0.217 61 P C 1.362 178.608 177.300 -0.090 0.000 1.148 61 P CA 1.362 64.410 63.100 -0.086 0.000 0.834 61 P CB -0.104 31.557 31.700 -0.065 0.000 0.783 62 R N -1.850 118.590 120.500 -0.099 0.000 2.075 62 R HA 0.024 4.364 4.340 -0.000 0.000 0.226 62 R C 2.387 178.618 176.300 -0.115 0.000 1.114 62 R CA 0.999 57.004 56.100 -0.158 0.000 0.972 62 R CB -0.927 29.203 30.300 -0.283 0.000 0.869 62 R HN 0.201 nan 8.270 nan 0.000 0.437 63 F N 1.534 121.511 119.950 0.044 0.000 2.126 63 F HA -0.268 4.259 4.527 -0.000 0.000 0.299 63 F C 2.829 178.686 175.800 0.096 0.000 1.096 63 F CA 1.345 59.424 58.000 0.131 0.000 1.255 63 F CB -0.118 39.023 39.000 0.235 0.000 0.997 63 F HN 0.116 nan 8.300 nan 0.000 0.479 64 Q N 0.036 119.863 119.800 0.046 0.000 2.084 64 Q HA -0.293 4.047 4.340 -0.000 0.000 0.202 64 Q C 2.246 178.182 176.000 -0.107 0.000 0.978 64 Q CA 1.661 57.282 55.803 -0.303 0.000 0.844 64 Q CB -0.236 28.148 28.738 -0.590 0.000 0.898 64 Q HN 0.466 nan 8.270 nan 0.000 0.426 65 Q N 0.004 119.762 119.800 -0.071 0.000 2.291 65 Q HA -0.187 4.152 4.340 -0.000 0.000 0.206 65 Q C 1.844 177.841 176.000 -0.005 0.000 0.976 65 Q CA 1.000 56.776 55.803 -0.046 0.000 0.875 65 Q CB 0.091 28.798 28.738 -0.051 0.000 0.927 65 Q HN 0.348 nan 8.270 nan 0.000 0.450 66 L N -0.860 120.392 121.223 0.047 0.000 2.253 66 L HA 0.103 4.443 4.340 -0.000 0.000 0.205 66 L C 1.517 178.435 176.870 0.080 0.000 1.078 66 L CA 1.170 56.067 54.840 0.094 0.000 0.805 66 L CB 0.167 42.326 42.059 0.167 0.000 0.963 66 L HN 0.226 nan 8.230 nan 0.000 0.459 67 L N -0.928 120.350 121.223 0.093 0.000 2.515 67 L HA 0.449 4.789 4.340 -0.000 0.000 0.223 67 L C 1.432 178.218 176.870 -0.139 0.000 1.079 67 L CA 0.252 55.053 54.840 -0.064 0.000 0.857 67 L CB -0.687 41.410 42.059 0.064 0.000 1.050 67 L HN 0.436 nan 8.230 nan 0.000 0.476 68 G N 2.119 110.910 108.800 -0.016 0.000 2.552 68 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.265 68 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.265 68 G C 0.226 175.162 174.900 0.059 0.000 1.234 68 G CA 0.379 45.458 45.100 -0.034 0.000 0.944 68 G HN 0.463 nan 8.290 nan 0.000 0.568 69 D N 0.326 120.729 120.400 0.006 0.000 2.339 69 D HA 0.381 5.021 4.640 -0.000 0.000 0.217 69 D C 1.860 178.144 176.300 -0.027 0.000 1.050 69 D CA 1.375 55.403 54.000 0.048 0.000 0.856 69 D CB -0.182 40.636 40.800 0.030 0.000 0.922 69 D HN 2.255 nan 8.370 nan 0.000 0.518 70 G N 0.351 109.076 108.800 -0.124 0.000 2.195 70 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.246 70 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.246 70 G C 1.326 176.171 174.900 -0.091 0.000 0.984 70 G CA 0.846 45.849 45.100 -0.161 0.000 0.633 70 G HN 0.579 nan 8.290 nan 0.000 0.525 71 S N 0.772 116.433 115.700 -0.065 0.000 2.400 71 S HA -0.150 4.320 4.470 -0.000 0.000 0.232 71 S C 1.901 176.512 174.600 0.018 0.000 1.025 71 S CA 1.561 59.754 58.200 -0.012 0.000 0.993 71 S CB -0.317 62.877 63.200 -0.010 0.000 0.808 71 S HN 0.480 nan 8.310 nan 0.000 0.478 72 N N 0.450 119.119 118.700 -0.051 0.000 2.289 72 N HA -0.041 4.699 4.740 -0.000 0.000 0.184 72 N C 0.329 176.006 175.510 0.279 0.000 1.016 72 N CA 0.969 54.042 53.050 0.037 0.000 0.872 72 N CB -0.305 38.154 38.487 -0.048 0.000 0.973 72 N HN 0.629 nan 8.380 nan 0.000 0.433 73 W N 0.046 121.394 121.300 0.081 0.000 3.239 73 W HA 0.448 5.108 4.660 -0.000 0.000 0.368 73 W C 1.114 177.733 176.519 0.166 0.000 1.154 73 W CA -0.318 57.098 57.345 0.117 0.000 1.860 73 W CB -0.871 28.649 29.460 0.099 0.000 1.094 73 W HN 0.054 nan 8.180 nan 0.000 0.643 74 G N 0.967 109.945 108.800 0.296 0.000 2.153 74 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.252 74 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.252 74 G C 0.029 174.952 174.900 0.038 0.000 0.994 74 G CA 0.341 45.554 45.100 0.189 0.000 0.698 74 G HN 0.209 nan 8.290 nan 0.000 0.521 75 L N -0.817 120.452 121.223 0.077 0.000 2.335 75 L HA 0.780 5.120 4.340 -0.000 0.000 0.268 75 L C -0.109 176.736 176.870 -0.042 0.000 1.016 75 L CA -1.052 53.776 54.840 -0.020 0.000 0.805 75 L CB 1.376 43.481 42.059 0.076 0.000 1.311 75 L HN 0.107 nan 8.230 nan 0.000 0.456 76 D N 1.099 121.467 120.400 -0.053 0.000 2.440 76 D HA 0.448 5.088 4.640 -0.000 0.000 0.252 76 D C -1.228 175.059 176.300 -0.022 0.000 1.180 76 D CA -0.204 53.779 54.000 -0.028 0.000 0.894 76 D CB 0.736 41.522 40.800 -0.023 0.000 1.111 76 D HN 0.280 nan 8.370 nan 0.000 0.544 77 L N 2.690 123.888 121.223 -0.042 0.000 2.322 77 L HA 0.553 4.893 4.340 -0.000 0.000 0.279 77 L C 0.336 177.129 176.870 -0.128 0.000 1.036 77 L CA -0.727 54.033 54.840 -0.133 0.000 0.807 77 L CB 1.759 43.714 42.059 -0.174 0.000 1.226 77 L HN 0.347 nan 8.230 nan 0.000 0.433 78 Q N 1.169 120.790 119.800 -0.299 0.000 2.484 78 Q HA 0.584 4.924 4.340 -0.000 0.000 0.285 78 Q C -1.839 173.882 176.000 -0.464 0.000 1.097 78 Q CA -0.756 54.937 55.803 -0.183 0.000 0.802 78 Q CB 3.132 31.833 28.738 -0.061 0.000 1.444 78 Q HN 0.337 nan 8.270 nan 0.000 0.429 79 Y N -0.680 119.562 120.300 -0.097 0.000 2.605 79 Y HA 0.877 5.427 4.550 -0.000 0.000 0.343 79 Y C -0.356 175.493 175.900 -0.085 0.000 1.036 79 Y CA -0.765 57.279 58.100 -0.094 0.000 1.065 79 Y CB 2.386 40.823 38.460 -0.037 0.000 1.288 79 Y HN 0.713 nan 8.280 nan 0.000 0.481 80 A N 0.253 123.121 122.820 0.079 0.000 2.586 80 A HA 0.805 5.125 4.320 -0.000 0.000 0.290 80 A C -2.213 175.391 177.584 0.033 0.000 1.086 80 A CA -0.700 51.353 52.037 0.027 0.000 0.665 80 A CB 1.071 20.046 19.000 -0.043 0.000 1.279 80 A HN 0.445 nan 8.150 nan 0.000 0.423 81 V N 0.751 120.680 119.914 0.024 0.000 2.604 81 V HA 0.565 4.685 4.120 -0.000 0.000 0.305 81 V C -0.209 175.893 176.094 0.014 0.000 1.043 81 V CA -0.358 61.960 62.300 0.030 0.000 0.888 81 V CB 1.764 33.607 31.823 0.033 0.000 0.995 81 V HN 0.876 nan 8.190 nan 0.000 0.429 82 Q N 5.440 125.250 119.800 0.016 0.000 2.506 82 Q HA 0.323 4.663 4.340 -0.000 0.000 0.242 82 Q C -1.831 174.180 176.000 0.017 0.000 1.060 82 Q CA -1.772 54.036 55.803 0.009 0.000 0.826 82 Q CB 1.711 30.450 28.738 0.001 0.000 1.169 82 Q HN 0.485 nan 8.270 nan 0.000 0.521 83 P HA -0.170 nan 4.420 nan 0.000 0.218 83 P C -0.105 177.205 177.300 0.016 0.000 1.152 83 P CA 1.115 64.225 63.100 0.017 0.000 0.857 83 P CB 0.287 31.995 31.700 0.013 0.000 0.787 84 S N -2.715 112.993 115.700 0.014 0.000 2.533 84 S HA 0.470 4.940 4.470 -0.000 0.000 0.271 84 S C -3.043 171.564 174.600 0.011 0.000 1.143 84 S CA -1.660 56.548 58.200 0.013 0.000 0.891 84 S CB 1.239 64.446 63.200 0.011 0.000 1.105 84 S HN -0.272 nan 8.310 nan 0.000 0.468 85 P HA 0.313 nan 4.420 nan 0.000 0.249 85 P C -0.766 176.541 177.300 0.012 0.000 1.737 85 P CA -0.053 63.054 63.100 0.012 0.000 1.128 85 P CB -0.293 31.414 31.700 0.011 0.000 1.942 86 D N 1.458 121.865 120.400 0.011 0.000 2.427 86 D HA 0.342 4.982 4.640 -0.000 0.000 0.224 86 D C 1.022 177.331 176.300 0.015 0.000 1.157 86 D CA 0.326 54.334 54.000 0.012 0.000 0.828 86 D CB 0.174 40.981 40.800 0.011 0.000 0.974 86 D HN 0.360 nan 8.370 nan 0.000 0.498 87 G N 0.302 109.113 108.800 0.018 0.000 2.764 87 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.678 87 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.678 87 G C 0.546 175.459 174.900 0.021 0.000 1.341 87 G CA -0.875 44.240 45.100 0.025 0.000 0.836 87 G HN 0.125 nan 8.290 nan 0.000 0.632 88 L N 1.049 122.290 121.223 0.032 0.000 2.129 88 L HA -0.140 4.199 4.340 -0.000 0.000 0.212 88 L C 3.193 180.067 176.870 0.007 0.000 1.087 88 L CA 2.170 57.022 54.840 0.020 0.000 0.757 88 L CB -0.696 41.393 42.059 0.051 0.000 0.896 88 L HN 0.898 nan 8.230 nan 0.000 0.434 89 A N -0.566 122.283 122.820 0.048 0.000 2.070 89 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 89 A C 2.260 179.906 177.584 0.102 0.000 1.159 89 A CA 1.253 53.362 52.037 0.121 0.000 0.656 89 A CB -0.444 18.608 19.000 0.087 0.000 0.800 89 A HN 0.477 nan 8.150 nan 0.000 0.453 90 Q N -0.816 119.001 119.800 0.028 0.000 2.297 90 Q HA -0.178 4.162 4.340 -0.000 0.000 0.208 90 Q C 2.317 178.287 176.000 -0.049 0.000 0.981 90 Q CA 1.001 56.809 55.803 0.008 0.000 0.876 90 Q CB -0.361 28.375 28.738 -0.003 0.000 0.921 90 Q HN 0.736 nan 8.270 nan 0.000 0.446 91 A N 0.178 122.909 122.820 -0.149 0.000 1.958 91 A HA -0.211 4.109 4.320 -0.000 0.000 0.221 91 A C 1.609 178.962 177.584 -0.385 0.000 1.178 91 A CA 1.406 53.250 52.037 -0.321 0.000 0.642 91 A CB -0.856 17.844 19.000 -0.501 0.000 0.816 91 A HN 0.410 nan 8.150 nan 0.000 0.453 92 F N -0.413 119.526 119.950 -0.018 0.000 2.407 92 F HA 0.021 4.547 4.527 -0.000 0.000 0.299 92 F C 1.998 177.797 175.800 -0.001 0.000 1.097 92 F CA 0.741 58.733 58.000 -0.013 0.000 1.422 92 F CB -0.157 38.805 39.000 -0.063 0.000 1.067 92 F HN 0.120 nan 8.300 nan 0.000 0.539 93 L N -0.655 120.632 121.223 0.107 0.000 2.084 93 L HA -0.091 4.248 4.340 -0.000 0.000 0.202 93 L C 2.285 179.180 176.870 0.041 0.000 1.074 93 L CA 0.993 55.875 54.840 0.070 0.000 0.757 93 L CB -0.648 41.439 42.059 0.047 0.000 0.918 93 L HN 0.047 nan 8.230 nan 0.000 0.444 94 I N 0.428 121.002 120.570 0.006 0.000 2.315 94 I HA -0.227 3.943 4.170 -0.000 0.000 0.251 94 I C 2.000 178.120 176.117 0.006 0.000 1.125 94 I CA 1.592 62.889 61.300 -0.005 0.000 1.392 94 I CB -0.370 37.607 38.000 -0.038 0.000 1.065 94 I HN 0.282 nan 8.210 nan 0.000 0.424 95 G N -0.794 108.011 108.800 0.008 0.000 3.337 95 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.246 95 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.246 95 G C 1.182 176.190 174.900 0.179 0.000 1.131 95 G CA -0.170 44.973 45.100 0.072 0.000 0.773 95 G HN 0.360 nan 8.290 nan 0.000 0.544 96 E N 1.335 121.614 120.200 0.132 0.000 2.070 96 E HA -0.230 4.120 4.350 -0.000 0.000 0.197 96 E C 2.560 179.226 176.600 0.109 0.000 1.004 96 E CA 1.826 58.300 56.400 0.124 0.000 0.805 96 E CB 0.019 29.770 29.700 0.085 0.000 0.744 96 E HN 0.489 nan 8.360 nan 0.000 0.451 97 S N -0.389 115.375 115.700 0.108 0.000 2.436 97 S HA -0.114 4.356 4.470 -0.000 0.000 0.228 97 S C 1.851 176.512 174.600 0.102 0.000 1.014 97 S CA 0.503 58.754 58.200 0.085 0.000 0.950 97 S CB -0.506 62.737 63.200 0.071 0.000 0.784 97 S HN 0.465 nan 8.310 nan 0.000 0.504 98 F N 2.091 122.048 119.950 0.012 0.000 2.234 98 F HA 0.214 4.741 4.527 -0.000 0.000 0.299 98 F C 1.668 177.478 175.800 0.016 0.000 1.087 98 F CA 0.904 58.908 58.000 0.006 0.000 1.340 98 F CB -0.214 38.781 39.000 -0.009 0.000 1.031 98 F HN 0.156 nan 8.300 nan 0.000 0.500 99 I N 0.012 120.565 120.570 -0.028 0.000 2.480 99 I HA 0.060 4.230 4.170 -0.000 0.000 0.251 99 I C 2.023 178.067 176.117 -0.120 0.000 1.124 99 I CA 0.734 61.967 61.300 -0.112 0.000 1.444 99 I CB -1.077 36.996 38.000 0.122 0.000 1.098 99 I HN 0.410 nan 8.210 nan 0.000 0.428 100 G N 1.549 110.317 108.800 -0.054 0.000 2.596 100 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.295 100 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.295 100 G C 0.391 175.276 174.900 -0.024 0.000 1.240 100 G CA 0.486 45.560 45.100 -0.044 0.000 0.985 100 G HN 0.360 nan 8.290 nan 0.000 0.555 101 N N 2.348 121.029 118.700 -0.031 0.000 2.295 101 N HA 0.196 4.936 4.740 -0.000 0.000 0.221 101 N C -0.300 175.204 175.510 -0.011 0.000 1.129 101 N CA 0.317 53.359 53.050 -0.014 0.000 0.836 101 N CB 0.167 38.646 38.487 -0.014 0.000 1.040 101 N HN 0.456 nan 8.380 nan 0.000 0.494 102 D N 0.135 120.521 120.400 -0.022 0.000 2.437 102 D HA 0.316 4.955 4.640 -0.000 0.000 0.259 102 D C 0.857 177.175 176.300 0.030 0.000 1.118 102 D CA -0.448 53.545 54.000 -0.012 0.000 1.017 102 D CB 1.764 42.531 40.800 -0.055 0.000 1.120 102 D HN -0.090 nan 8.370 nan 0.000 0.541 103 L N 0.331 121.582 121.223 0.045 0.000 2.472 103 L HA 0.251 4.591 4.340 -0.000 0.000 0.260 103 L C 0.994 177.933 176.870 0.116 0.000 1.209 103 L CA 0.223 55.116 54.840 0.089 0.000 0.817 103 L CB 0.480 42.591 42.059 0.087 0.000 1.106 103 L HN 0.475 nan 8.230 nan 0.000 0.479 104 S N 0.088 115.892 115.700 0.174 0.000 2.688 104 S HA 0.943 5.413 4.470 -0.000 0.000 0.275 104 S C -1.158 173.548 174.600 0.176 0.000 1.175 104 S CA -0.368 57.955 58.200 0.205 0.000 0.818 104 S CB 2.096 65.481 63.200 0.308 0.000 1.157 104 S HN 0.916 nan 8.310 nan 0.000 0.482 105 A N 0.029 122.925 122.820 0.126 0.000 2.566 105 A HA 0.753 5.073 4.320 -0.000 0.000 0.297 105 A C -1.927 175.676 177.584 0.031 0.000 1.059 105 A CA -0.568 51.408 52.037 -0.102 0.000 0.691 105 A CB 1.504 20.216 19.000 -0.480 0.000 1.282 105 A HN 1.575 nan 8.150 nan 0.000 0.401 106 L N 2.173 123.442 121.223 0.078 0.000 2.381 106 L HA 0.866 5.206 4.340 -0.000 0.000 0.274 106 L C -1.377 175.583 176.870 0.150 0.000 0.988 106 L CA -0.600 54.337 54.840 0.162 0.000 0.824 106 L CB 1.747 44.018 42.059 0.353 0.000 1.263 106 L HN 0.947 nan 8.230 nan 0.000 0.410 107 V N 6.114 126.082 119.914 0.090 0.000 2.709 107 V HA 0.564 4.683 4.120 -0.000 0.000 0.308 107 V C -0.714 175.464 176.094 0.140 0.000 1.062 107 V CA -0.662 61.708 62.300 0.116 0.000 0.901 107 V CB 2.227 34.097 31.823 0.079 0.000 1.003 107 V HN 0.754 nan 8.190 nan 0.000 0.425 108 L N 5.358 126.699 121.223 0.196 0.000 2.350 108 L HA 0.450 4.790 4.340 -0.000 0.000 0.275 108 L C 1.751 178.709 176.870 0.148 0.000 1.099 108 L CA 0.251 55.194 54.840 0.173 0.000 0.808 108 L CB 1.144 43.335 42.059 0.221 0.000 1.149 108 L HN 0.807 nan 8.230 nan 0.000 0.442 109 G N 0.707 109.568 108.800 0.102 0.000 2.625 109 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.214 109 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.214 109 G C 0.601 175.568 174.900 0.113 0.000 1.132 109 G CA 0.546 45.706 45.100 0.099 0.000 0.782 109 G HN 0.858 nan 8.290 nan 0.000 0.538 110 D N -1.051 119.405 120.400 0.093 0.000 2.538 110 D HA 0.062 4.702 4.640 -0.000 0.000 0.231 110 D C -0.038 176.256 176.300 -0.010 0.000 1.229 110 D CA -0.606 53.419 54.000 0.040 0.000 0.828 110 D CB -0.766 40.047 40.800 0.021 0.000 1.035 110 D HN 0.141 nan 8.370 nan 0.000 0.495 111 N N 0.616 119.345 118.700 0.048 0.000 2.443 111 N HA 0.477 5.217 4.740 -0.000 0.000 0.295 111 N C -1.223 174.226 175.510 -0.102 0.000 1.076 111 N CA -0.651 52.384 53.050 -0.025 0.000 0.919 111 N CB 2.258 40.860 38.487 0.191 0.000 1.176 111 N HN 0.093 nan 8.380 nan 0.000 0.487 112 L N 3.228 124.248 121.223 -0.339 0.000 2.406 112 L HA 0.460 4.800 4.340 -0.000 0.000 0.272 112 L C -1.727 174.955 176.870 -0.314 0.000 0.980 112 L CA -0.673 54.043 54.840 -0.207 0.000 0.831 112 L CB 0.948 42.839 42.059 -0.281 0.000 1.253 112 L HN 0.556 nan 8.230 nan 0.000 0.406 113 Y N 4.261 124.588 120.300 0.045 0.000 2.393 113 Y HA 0.528 5.078 4.550 -0.000 0.000 0.341 113 Y C -0.937 174.874 175.900 -0.148 0.000 0.988 113 Y CA -0.469 57.530 58.100 -0.168 0.000 1.078 113 Y CB 1.968 40.147 38.460 -0.467 0.000 1.203 113 Y HN 0.509 nan 8.280 nan 0.000 0.453 114 Y N 1.139 121.387 120.300 -0.087 0.000 2.504 114 Y HA 0.804 5.354 4.550 -0.000 0.000 0.344 114 Y C -0.520 175.477 175.900 0.162 0.000 1.023 114 Y CA -0.751 57.380 58.100 0.052 0.000 1.020 114 Y CB 2.236 40.837 38.460 0.235 0.000 1.282 114 Y HN 0.774 nan 8.280 nan 0.000 0.454 115 G N 2.795 111.093 108.800 -0.835 0.000 2.352 115 G HA2 0.160 4.120 3.960 -0.000 0.000 0.303 115 G HA3 0.160 4.120 3.960 -0.000 0.000 0.303 115 G C -2.234 172.601 174.900 -0.108 0.000 1.593 115 G CA -1.211 43.629 45.100 -0.433 0.000 0.963 115 G HN 1.024 nan 8.290 nan 0.000 0.685 116 H N 0.912 119.852 119.070 -0.216 0.000 3.034 116 H HA 0.376 4.931 4.556 -0.000 0.000 0.324 116 H C 1.052 176.456 175.328 0.127 0.000 1.015 116 H CA 1.920 57.938 56.048 -0.050 0.000 1.429 116 H CB 0.683 30.385 29.762 -0.099 0.000 1.429 116 H HN 0.692 nan 8.280 nan 0.000 0.585 117 D N 2.877 123.039 120.400 -0.397 0.000 3.059 117 D HA -0.274 4.365 4.640 -0.000 0.000 0.220 117 D C 0.982 177.395 176.300 0.188 0.000 1.169 117 D CA 0.957 54.826 54.000 -0.218 0.000 0.902 117 D CB -1.602 38.979 40.800 -0.366 0.000 1.116 117 D HN 0.513 nan 8.370 nan 0.000 0.417 118 F N 1.000 121.038 119.950 0.146 0.000 2.184 118 F HA -0.241 4.286 4.527 -0.000 0.000 0.301 118 F C 2.098 177.906 175.800 0.013 0.000 1.076 118 F CA 2.570 60.595 58.000 0.041 0.000 1.295 118 F CB -0.404 38.581 39.000 -0.025 0.000 1.026 118 F HN 0.512 nan 8.300 nan 0.000 0.494 119 H N -2.983 115.992 119.070 -0.159 0.000 2.548 119 H HA 0.102 4.658 4.556 -0.000 0.000 0.268 119 H C 1.453 176.653 175.328 -0.214 0.000 0.975 119 H CA 0.628 56.520 56.048 -0.260 0.000 1.195 119 H CB -0.076 29.589 29.762 -0.161 0.000 1.397 119 H HN 0.249 nan 8.280 nan 0.000 0.572 120 E N 1.336 121.536 120.200 0.000 0.000 2.086 120 E HA -0.041 4.309 4.350 -0.000 0.000 0.190 120 E C 2.118 178.658 176.600 -0.100 0.000 0.975 120 E CA 0.185 56.535 56.400 -0.084 0.000 0.813 120 E CB -0.054 29.584 29.700 -0.104 0.000 0.768 120 E HN 0.232 nan 8.360 nan 0.000 0.457 121 L N 0.445 121.602 121.223 -0.110 0.000 2.012 121 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 121 L C 1.891 178.613 176.870 -0.247 0.000 1.073 121 L CA 1.617 56.369 54.840 -0.147 0.000 0.748 121 L CB -0.398 41.541 42.059 -0.199 0.000 0.891 121 L HN 0.160 nan 8.230 nan 0.000 0.431 122 L N -0.944 120.017 121.223 -0.437 0.000 2.017 122 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 122 L C 2.552 179.247 176.870 -0.291 0.000 1.073 122 L CA 1.347 55.938 54.840 -0.416 0.000 0.745 122 L CB -1.450 40.311 42.059 -0.497 0.000 0.894 122 L HN 0.471 nan 8.230 nan 0.000 0.432 123 G N -0.780 107.903 108.800 -0.195 0.000 2.469 123 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.219 123 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.219 123 G C 1.711 176.515 174.900 -0.161 0.000 1.150 123 G CA 1.052 46.070 45.100 -0.137 0.000 0.763 123 G HN 0.374 nan 8.290 nan 0.000 0.561 124 S N 1.160 116.767 115.700 -0.156 0.000 2.359 124 S HA -0.108 4.362 4.470 -0.000 0.000 0.223 124 S C 2.808 177.271 174.600 -0.227 0.000 1.039 124 S CA 1.484 59.595 58.200 -0.148 0.000 1.042 124 S CB -0.543 62.589 63.200 -0.113 0.000 0.915 124 S HN 0.628 nan 8.310 nan 0.000 0.439 125 A N 0.762 123.364 122.820 -0.362 0.000 1.902 125 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 125 A C 2.295 179.537 177.584 -0.571 0.000 1.181 125 A CA 1.895 53.578 52.037 -0.589 0.000 0.623 125 A CB -1.028 17.362 19.000 -1.016 0.000 0.818 125 A HN 0.450 nan 8.150 nan 0.000 0.443 126 S N -0.884 114.496 115.700 -0.532 0.000 2.399 126 S HA -0.181 4.289 4.470 -0.000 0.000 0.231 126 S C 1.988 176.547 174.600 -0.067 0.000 1.022 126 S CA 1.610 59.705 58.200 -0.175 0.000 0.983 126 S CB -0.280 62.926 63.200 0.011 0.000 0.803 126 S HN 0.687 nan 8.310 nan 0.000 0.480 127 Q N 0.133 119.871 119.800 -0.104 0.000 2.451 127 Q HA 0.157 4.497 4.340 -0.000 0.000 0.206 127 Q C 0.286 176.254 176.000 -0.054 0.000 0.947 127 Q CA 0.204 55.975 55.803 -0.054 0.000 0.937 127 Q CB 0.273 28.979 28.738 -0.052 0.000 1.025 127 Q HN 0.378 nan 8.270 nan 0.000 0.511 128 R N 0.634 121.083 120.500 -0.084 0.000 2.594 128 R HA 0.086 4.426 4.340 -0.000 0.000 0.272 128 R C 0.448 176.732 176.300 -0.027 0.000 1.074 128 R CA 0.399 56.461 56.100 -0.064 0.000 1.105 128 R CB 0.489 30.732 30.300 -0.095 0.000 1.008 128 R HN 0.244 nan 8.270 nan 0.000 0.472 129 Q N 0.117 119.911 119.800 -0.011 0.000 2.171 129 Q HA 0.078 4.418 4.340 -0.000 0.000 0.218 129 Q C -0.240 175.774 176.000 0.024 0.000 0.822 129 Q CA 0.020 55.830 55.803 0.011 0.000 0.987 129 Q CB 1.491 30.235 28.738 0.009 0.000 1.144 129 Q HN 0.716 nan 8.270 nan 0.000 0.494 130 T N -3.332 111.234 114.554 0.020 0.000 2.923 130 T HA 0.676 5.026 4.350 -0.000 0.000 0.311 130 T C 0.196 174.928 174.700 0.053 0.000 1.183 130 T CA 0.035 62.163 62.100 0.046 0.000 1.020 130 T CB 2.057 70.947 68.868 0.037 0.000 1.165 130 T HN 0.349 nan 8.240 nan 0.000 0.482 131 G N 1.029 109.906 108.800 0.129 0.000 2.693 131 G HA2 0.417 4.376 3.960 -0.000 0.000 0.226 131 G HA3 0.417 4.376 3.960 -0.000 0.000 0.226 131 G C -0.185 174.674 174.900 -0.069 0.000 1.354 131 G CA -0.290 44.900 45.100 0.150 0.000 0.873 131 G HN 2.063 nan 8.290 nan 0.000 0.562 132 A N -0.933 121.692 122.820 -0.325 0.000 2.413 132 A HA 0.955 5.275 4.320 -0.000 0.000 0.307 132 A C 0.036 177.410 177.584 -0.349 0.000 1.087 132 A CA 0.614 52.340 52.037 -0.519 0.000 0.750 132 A CB 1.823 20.195 19.000 -1.047 0.000 1.296 132 A HN 1.965 nan 8.150 nan 0.000 0.423 133 S N -0.298 115.192 115.700 -0.349 0.000 2.513 133 S HA 0.772 5.242 4.470 -0.000 0.000 0.299 133 S C -0.241 174.110 174.600 -0.415 0.000 1.087 133 S CA -0.340 57.631 58.200 -0.381 0.000 1.012 133 S CB 1.551 64.474 63.200 -0.462 0.000 1.044 133 S HN 1.721 nan 8.310 nan 0.000 0.485 134 V N -0.707 118.912 119.914 -0.491 0.000 3.167 134 V HA 0.835 4.955 4.120 -0.000 0.000 0.310 134 V C -1.610 174.063 176.094 -0.701 0.000 1.207 134 V CA -1.082 60.952 62.300 -0.444 0.000 1.059 134 V CB 1.258 33.014 31.823 -0.112 0.000 1.079 134 V HN 0.731 nan 8.190 nan 0.000 0.446 135 F N 0.151 120.034 119.950 -0.112 0.000 2.579 135 F HA 0.950 5.477 4.527 -0.000 0.000 0.324 135 F C 0.410 176.182 175.800 -0.047 0.000 1.058 135 F CA -0.243 57.702 58.000 -0.092 0.000 0.944 135 F CB 2.295 41.195 39.000 -0.167 0.000 1.245 135 F HN 0.944 nan 8.300 nan 0.000 0.477 136 A N 1.661 124.644 122.820 0.272 0.000 2.393 136 A HA 0.729 5.049 4.320 -0.000 0.000 0.306 136 A C -2.389 175.482 177.584 0.477 0.000 1.050 136 A CA -0.589 51.638 52.037 0.318 0.000 0.724 136 A CB 1.119 20.347 19.000 0.380 0.000 1.248 136 A HN 0.712 nan 8.150 nan 0.000 0.424 137 Y N 2.539 123.018 120.300 0.298 0.000 2.354 137 Y HA 0.350 4.900 4.550 -0.000 0.000 0.330 137 Y C -0.113 175.900 175.900 0.188 0.000 1.011 137 Y CA -0.578 57.687 58.100 0.275 0.000 1.099 137 Y CB 1.134 39.660 38.460 0.110 0.000 1.179 137 Y HN 0.852 nan 8.280 nan 0.000 0.442 138 H N 5.612 124.435 119.070 -0.412 0.000 2.964 138 H HA 0.451 5.007 4.556 -0.000 0.000 0.328 138 H C -0.752 174.345 175.328 -0.386 0.000 1.030 138 H CA 1.163 56.770 56.048 -0.735 0.000 1.445 138 H CB 0.483 29.785 29.762 -0.767 0.000 1.449 138 H HN 0.612 nan 8.280 nan 0.000 0.581 139 V N 3.181 123.010 119.914 -0.143 0.000 3.181 139 V HA 0.193 4.313 4.120 -0.000 0.000 0.308 139 V C 0.740 176.860 176.094 0.043 0.000 1.214 139 V CA -0.982 61.363 62.300 0.074 0.000 1.053 139 V CB 1.617 33.547 31.823 0.177 0.000 1.069 139 V HN 0.606 nan 8.190 nan 0.000 0.441 140 L N 0.089 121.367 121.223 0.093 0.000 2.156 140 L HA 0.337 4.677 4.340 -0.000 0.000 0.208 140 L C 0.750 177.658 176.870 0.063 0.000 1.095 140 L CA 1.902 56.784 54.840 0.070 0.000 0.770 140 L CB -0.207 41.890 42.059 0.063 0.000 0.914 140 L HN 0.865 nan 8.230 nan 0.000 0.439 141 D N -0.223 120.241 120.400 0.108 0.000 2.607 141 D HA 0.213 4.852 4.640 -0.000 0.000 0.318 141 D C -1.838 174.567 176.300 0.175 0.000 1.212 141 D CA -1.130 52.932 54.000 0.103 0.000 0.861 141 D CB 0.919 41.764 40.800 0.075 0.000 1.064 141 D HN 0.157 nan 8.370 nan 0.000 0.500 142 P HA -0.200 nan 4.420 nan 0.000 0.218 142 P C 1.428 178.849 177.300 0.200 0.000 1.148 142 P CA 1.058 64.298 63.100 0.233 0.000 0.822 142 P CB 0.383 32.150 31.700 0.112 0.000 0.784 143 E N 1.223 121.478 120.200 0.093 0.000 2.233 143 E HA -0.225 4.125 4.350 -0.000 0.000 0.199 143 E C 1.754 178.344 176.600 -0.016 0.000 1.004 143 E CA 1.208 57.632 56.400 0.040 0.000 0.819 143 E CB -0.936 28.773 29.700 0.015 0.000 0.738 143 E HN 0.326 nan 8.360 nan 0.000 0.478 144 R N -0.617 119.817 120.500 -0.111 0.000 2.307 144 R HA 0.105 4.445 4.340 -0.000 0.000 0.199 144 R C 0.179 176.149 176.300 -0.550 0.000 1.000 144 R CA 0.432 56.298 56.100 -0.390 0.000 1.023 144 R CB 0.130 30.052 30.300 -0.630 0.000 0.908 144 R HN 0.223 nan 8.270 nan 0.000 0.473 145 Y N -1.477 118.891 120.300 0.113 0.000 2.693 145 Y HA 0.436 4.986 4.550 -0.000 0.000 0.331 145 Y C 0.897 176.880 175.900 0.138 0.000 1.092 145 Y CA -1.391 56.804 58.100 0.159 0.000 1.131 145 Y CB 0.711 39.314 38.460 0.238 0.000 1.318 145 Y HN -0.140 nan 8.280 nan 0.000 0.510 146 G N 0.695 109.715 108.800 0.366 0.000 2.343 146 G HA2 0.413 4.373 3.960 -0.000 0.000 0.254 146 G HA3 0.413 4.373 3.960 -0.000 0.000 0.254 146 G C -1.088 173.948 174.900 0.226 0.000 1.277 146 G CA -0.122 45.124 45.100 0.244 0.000 0.909 146 G HN 0.329 nan 8.290 nan 0.000 0.502 147 V N 2.984 122.993 119.914 0.159 0.000 2.555 147 V HA 0.562 4.682 4.120 -0.000 0.000 0.302 147 V C -0.020 176.115 176.094 0.067 0.000 1.038 147 V CA -0.833 61.548 62.300 0.135 0.000 0.887 147 V CB 1.666 33.560 31.823 0.119 0.000 0.991 147 V HN 0.639 nan 8.190 nan 0.000 0.434 148 V N 4.286 124.220 119.914 0.034 0.000 2.604 148 V HA 0.662 4.782 4.120 -0.000 0.000 0.305 148 V C -0.488 175.466 176.094 -0.234 0.000 1.043 148 V CA -0.254 61.969 62.300 -0.129 0.000 0.888 148 V CB 1.808 33.498 31.823 -0.222 0.000 0.995 148 V HN 1.049 nan 8.190 nan 0.000 0.429 149 E N 4.684 124.700 120.200 -0.306 0.000 2.195 149 E HA 0.554 4.903 4.350 -0.000 0.000 0.271 149 E C -1.687 174.658 176.600 -0.425 0.000 0.923 149 E CA -0.576 55.692 56.400 -0.220 0.000 0.790 149 E CB 1.606 31.266 29.700 -0.068 0.000 1.155 149 E HN 0.619 nan 8.360 nan 0.000 0.402 150 F N 1.551 121.503 119.950 0.002 0.000 2.541 150 F HA 0.291 4.818 4.527 -0.000 0.000 0.331 150 F C 0.445 176.243 175.800 -0.004 0.000 1.057 150 F CA -0.712 57.275 58.000 -0.022 0.000 0.975 150 F CB 1.028 39.988 39.000 -0.067 0.000 1.246 150 F HN 0.471 nan 8.300 nan 0.000 0.484 151 D N -0.839 119.675 120.400 0.190 0.000 2.549 151 D HA 0.143 4.783 4.640 -0.000 0.000 0.270 151 D C 0.504 176.865 176.300 0.103 0.000 1.181 151 D CA -0.556 53.511 54.000 0.111 0.000 1.070 151 D CB 0.286 41.128 40.800 0.069 0.000 1.154 151 D HN 0.388 nan 8.370 nan 0.000 0.602 152 Q N -0.500 119.339 119.800 0.065 0.000 2.439 152 Q HA 0.012 4.352 4.340 -0.000 0.000 0.211 152 Q C 1.386 177.404 176.000 0.030 0.000 0.978 152 Q CA 1.321 57.151 55.803 0.044 0.000 0.897 152 Q CB -0.437 28.321 28.738 0.033 0.000 0.956 152 Q HN 0.729 nan 8.270 nan 0.000 0.483 153 G N -0.336 108.487 108.800 0.039 0.000 3.337 153 G HA2 0.349 4.309 3.960 -0.000 0.000 0.246 153 G HA3 0.349 4.309 3.960 -0.000 0.000 0.246 153 G C 0.884 175.796 174.900 0.020 0.000 1.131 153 G CA 0.096 45.210 45.100 0.023 0.000 0.773 153 G HN 0.414 nan 8.290 nan 0.000 0.544 154 G N 0.435 109.251 108.800 0.026 0.000 2.162 154 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.260 154 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.260 154 G C 0.442 175.425 174.900 0.139 0.000 0.976 154 G CA 0.750 45.838 45.100 -0.020 0.000 0.655 154 G HN 0.903 nan 8.290 nan 0.000 0.533 155 K N 0.479 120.987 120.400 0.179 0.000 2.172 155 K HA 0.749 5.068 4.320 -0.000 0.000 0.276 155 K C 0.632 177.354 176.600 0.204 0.000 1.013 155 K CA -0.083 56.308 56.287 0.174 0.000 0.913 155 K CB 1.153 33.701 32.500 0.080 0.000 1.055 155 K HN 0.736 nan 8.250 nan 0.000 0.461 156 A N 4.765 127.643 122.820 0.096 0.000 2.450 156 A HA 0.255 4.575 4.320 -0.000 0.000 0.255 156 A C 0.815 178.336 177.584 -0.106 0.000 1.096 156 A CA -0.445 51.484 52.037 -0.180 0.000 0.778 156 A CB -0.474 18.385 19.000 -0.235 0.000 1.031 156 A HN 0.949 nan 8.150 nan 0.000 0.494 157 I N -0.170 120.318 120.570 -0.136 0.000 4.327 157 I HA 0.308 4.477 4.170 -0.000 0.000 0.331 157 I C 0.263 176.340 176.117 -0.067 0.000 1.348 157 I CA 0.400 61.659 61.300 -0.067 0.000 1.152 157 I CB 0.029 38.011 38.000 -0.030 0.000 1.151 157 I HN 0.565 nan 8.210 nan 0.000 0.410 158 S N 0.888 116.527 115.700 -0.102 0.000 2.578 158 S HA 0.700 5.170 4.470 -0.000 0.000 0.272 158 S C -1.324 173.233 174.600 -0.072 0.000 1.145 158 S CA -0.785 57.376 58.200 -0.064 0.000 0.835 158 S CB 2.003 65.181 63.200 -0.037 0.000 1.104 158 S HN 0.215 nan 8.310 nan 0.000 0.458 159 L N 1.098 122.304 121.223 -0.028 0.000 2.385 159 L HA 0.667 5.007 4.340 -0.000 0.000 0.273 159 L C -0.674 176.209 176.870 0.022 0.000 0.990 159 L CA -0.458 54.381 54.840 -0.002 0.000 0.821 159 L CB 2.092 44.162 42.059 0.018 0.000 1.279 159 L HN 0.801 nan 8.230 nan 0.000 0.412 160 E N 1.687 121.911 120.200 0.039 0.000 2.248 160 E HA 0.338 4.687 4.350 -0.000 0.000 0.267 160 E C -1.346 175.296 176.600 0.070 0.000 0.877 160 E CA -0.873 55.554 56.400 0.047 0.000 0.759 160 E CB 3.041 32.764 29.700 0.039 0.000 1.182 160 E HN 0.356 nan 8.360 nan 0.000 0.418 161 E N 2.358 122.599 120.200 0.067 0.000 2.229 161 E HA 0.105 4.455 4.350 -0.000 0.000 0.283 161 E C -0.942 175.698 176.600 0.067 0.000 1.030 161 E CA -0.307 56.143 56.400 0.083 0.000 0.836 161 E CB 0.475 30.219 29.700 0.074 0.000 1.068 161 E HN 0.395 nan 8.360 nan 0.000 0.401 162 K N 3.454 123.900 120.400 0.076 0.000 3.311 162 K HA -0.149 4.171 4.320 -0.000 0.000 0.270 162 K C -2.192 174.429 176.600 0.034 0.000 0.927 162 K CA 0.584 56.897 56.287 0.043 0.000 0.706 162 K CB -1.229 31.282 32.500 0.018 0.000 1.418 162 K HN 0.545 nan 8.250 nan 0.000 0.459 163 P HA -0.028 nan 4.420 nan 0.000 0.275 163 P C 0.947 178.263 177.300 0.027 0.000 1.228 163 P CA -0.108 63.013 63.100 0.035 0.000 0.786 163 P CB 0.760 32.485 31.700 0.042 0.000 0.927 164 L N 0.987 122.223 121.223 0.020 0.000 2.141 164 L HA -0.054 4.285 4.340 -0.000 0.000 0.209 164 L C 0.978 177.860 176.870 0.020 0.000 1.094 164 L CA 1.572 56.421 54.840 0.016 0.000 0.763 164 L CB -0.412 41.655 42.059 0.013 0.000 0.908 164 L HN 0.451 nan 8.230 nan 0.000 0.437 165 E N 0.353 120.567 120.200 0.023 0.000 2.489 165 E HA 0.266 4.616 4.350 -0.000 0.000 0.232 165 E C -2.292 174.328 176.600 0.032 0.000 0.990 165 E CA -1.907 54.508 56.400 0.026 0.000 0.768 165 E CB 1.003 30.717 29.700 0.023 0.000 1.270 165 E HN 0.048 nan 8.360 nan 0.000 0.423 166 P HA -0.031 nan 4.420 nan 0.000 0.266 166 P C 0.109 177.437 177.300 0.046 0.000 1.195 166 P CA 0.091 63.219 63.100 0.047 0.000 0.768 166 P CB 0.768 32.499 31.700 0.051 0.000 0.838 167 K N 0.438 120.868 120.400 0.050 0.000 2.444 167 K HA 0.116 4.436 4.320 -0.000 0.000 0.193 167 K C 0.803 177.449 176.600 0.077 0.000 1.024 167 K CA 0.287 56.606 56.287 0.053 0.000 1.077 167 K CB 0.133 32.658 32.500 0.042 0.000 0.833 167 K HN 0.622 nan 8.250 nan 0.000 0.517 168 S N -1.171 114.581 115.700 0.087 0.000 2.727 168 S HA 0.269 4.738 4.470 -0.000 0.000 0.278 168 S C -0.544 174.086 174.600 0.049 0.000 1.186 168 S CA -1.015 57.257 58.200 0.121 0.000 0.836 168 S CB 0.762 64.113 63.200 0.252 0.000 1.186 168 S HN -0.069 nan 8.310 nan 0.000 0.499 169 N N -0.177 118.491 118.700 -0.052 0.000 2.251 169 N HA 0.247 4.987 4.740 -0.000 0.000 0.217 169 N C -1.420 173.814 175.510 -0.461 0.000 1.124 169 N CA 0.161 52.997 53.050 -0.356 0.000 0.843 169 N CB -0.078 37.929 38.487 -0.799 0.000 1.024 169 N HN 0.522 nan 8.380 nan 0.000 0.501 170 Y N 0.904 121.197 120.300 -0.013 0.000 2.341 170 Y HA 0.481 5.030 4.550 -0.000 0.000 0.340 170 Y C 0.553 176.523 175.900 0.117 0.000 0.997 170 Y CA -0.810 57.347 58.100 0.096 0.000 1.149 170 Y CB 1.097 39.722 38.460 0.274 0.000 1.171 170 Y HN -0.068 nan 8.280 nan 0.000 0.494 171 A N 3.018 125.976 122.820 0.230 0.000 2.306 171 A HA 0.725 5.045 4.320 -0.000 0.000 0.330 171 A C -0.967 176.681 177.584 0.107 0.000 1.146 171 A CA -0.716 51.428 52.037 0.178 0.000 0.827 171 A CB 0.724 19.783 19.000 0.098 0.000 1.178 171 A HN 0.516 nan 8.150 nan 0.000 0.490 172 V N 2.701 122.666 119.914 0.085 0.000 2.364 172 V HA 0.339 4.459 4.120 -0.000 0.000 0.272 172 V C 1.097 177.102 176.094 -0.148 0.000 1.036 172 V CA 0.062 62.374 62.300 0.020 0.000 0.880 172 V CB 0.601 32.502 31.823 0.129 0.000 0.991 172 V HN 1.143 nan 8.190 nan 0.000 0.460 173 T N 2.082 116.351 114.554 -0.474 0.000 2.667 173 T HA 0.243 4.593 4.350 -0.000 0.000 0.305 173 T C 1.121 175.614 174.700 -0.345 0.000 1.022 173 T CA 0.171 61.788 62.100 -0.805 0.000 0.995 173 T CB 0.863 68.878 68.868 -1.423 0.000 1.026 173 T HN 0.791 nan 8.240 nan 0.000 0.527 174 G N 0.009 108.764 108.800 -0.076 0.000 3.639 174 G HA2 0.436 4.396 3.960 -0.000 0.000 0.279 174 G HA3 0.436 4.396 3.960 -0.000 0.000 0.279 174 G C -0.432 174.342 174.900 -0.209 0.000 1.312 174 G CA -0.361 44.719 45.100 -0.033 0.000 1.355 174 G HN 0.670 nan 8.290 nan 0.000 0.595 175 L N 0.427 121.313 121.223 -0.561 0.000 2.372 175 L HA 0.712 5.051 4.340 -0.000 0.000 0.274 175 L C -1.750 174.784 176.870 -0.560 0.000 0.988 175 L CA -1.669 52.949 54.840 -0.370 0.000 0.833 175 L CB 0.924 42.839 42.059 -0.239 0.000 1.236 175 L HN 0.131 nan 8.230 nan 0.000 0.410 176 Y N 4.410 124.656 120.300 -0.090 0.000 2.425 176 Y HA 0.650 5.199 4.550 -0.000 0.000 0.344 176 Y C -0.931 174.666 175.900 -0.506 0.000 0.969 176 Y CA -0.775 57.187 58.100 -0.230 0.000 1.052 176 Y CB 1.720 40.079 38.460 -0.169 0.000 1.215 176 Y HN 0.369 nan 8.280 nan 0.000 0.451 177 F N 2.459 122.170 119.950 -0.399 0.000 2.427 177 F HA 0.568 5.095 4.527 -0.000 0.000 0.346 177 F C -0.745 174.678 175.800 -0.628 0.000 1.120 177 F CA -1.290 56.497 58.000 -0.356 0.000 1.033 177 F CB 0.794 39.667 39.000 -0.213 0.000 1.126 177 F HN 0.373 nan 8.300 nan 0.000 0.462 178 Y N 0.974 121.318 120.300 0.073 0.000 2.570 178 Y HA 0.367 4.917 4.550 -0.000 0.000 0.345 178 Y C 0.040 175.956 175.900 0.027 0.000 1.014 178 Y CA -1.294 56.775 58.100 -0.052 0.000 1.063 178 Y CB 1.583 39.983 38.460 -0.100 0.000 1.272 178 Y HN 0.600 nan 8.280 nan 0.000 0.477 179 D N -0.567 119.964 120.400 0.218 0.000 2.475 179 D HA 0.097 4.737 4.640 -0.000 0.000 0.286 179 D C 0.266 176.658 176.300 0.153 0.000 1.205 179 D CA -0.256 53.843 54.000 0.165 0.000 1.092 179 D CB 0.281 41.174 40.800 0.154 0.000 1.147 179 D HN 0.576 nan 8.370 nan 0.000 0.575 180 Q N -1.374 118.488 119.800 0.103 0.000 2.472 180 Q HA 0.013 4.353 4.340 -0.000 0.000 0.208 180 Q C 1.504 177.525 176.000 0.034 0.000 0.958 180 Q CA 0.590 56.430 55.803 0.061 0.000 0.932 180 Q CB -0.025 28.735 28.738 0.036 0.000 1.007 180 Q HN 0.452 nan 8.270 nan 0.000 0.508 181 Q N -0.509 119.321 119.800 0.050 0.000 2.444 181 Q HA -0.007 4.333 4.340 -0.000 0.000 0.206 181 Q C 1.829 177.765 176.000 -0.108 0.000 0.948 181 Q CA 0.248 56.024 55.803 -0.045 0.000 0.946 181 Q CB 0.260 28.923 28.738 -0.123 0.000 1.027 181 Q HN 0.199 nan 8.270 nan 0.000 0.513 182 V N -0.166 119.694 119.914 -0.090 0.000 2.323 182 V HA -0.211 3.909 4.120 -0.000 0.000 0.244 182 V C 1.997 177.897 176.094 -0.322 0.000 1.041 182 V CA 1.345 63.446 62.300 -0.331 0.000 1.025 182 V CB -0.053 31.323 31.823 -0.745 0.000 0.656 182 V HN 0.206 nan 8.190 nan 0.000 0.451 183 V N 0.656 120.470 119.914 -0.167 0.000 2.252 183 V HA -0.293 3.827 4.120 -0.000 0.000 0.249 183 V C 2.411 178.464 176.094 -0.068 0.000 1.056 183 V CA 2.666 64.934 62.300 -0.053 0.000 1.022 183 V CB -0.829 31.005 31.823 0.017 0.000 0.641 183 V HN 0.613 nan 8.190 nan 0.000 0.445 184 D N -0.354 119.999 120.400 -0.080 0.000 2.097 184 D HA -0.108 4.532 4.640 -0.000 0.000 0.195 184 D C 2.077 178.316 176.300 -0.102 0.000 0.989 184 D CA 1.306 55.261 54.000 -0.075 0.000 0.827 184 D CB -0.244 40.512 40.800 -0.073 0.000 0.966 184 D HN 0.410 nan 8.370 nan 0.000 0.456 185 I N 1.303 121.779 120.570 -0.157 0.000 2.194 185 I HA -0.308 3.862 4.170 -0.000 0.000 0.246 185 I C 2.464 178.502 176.117 -0.132 0.000 1.093 185 I CA 1.245 62.441 61.300 -0.174 0.000 1.355 185 I CB -0.187 37.658 38.000 -0.257 0.000 1.046 185 I HN -0.068 nan 8.210 nan 0.000 0.413 186 A N 0.568 123.305 122.820 -0.138 0.000 1.933 186 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 186 A C 2.354 179.920 177.584 -0.031 0.000 1.175 186 A CA 1.456 53.450 52.037 -0.072 0.000 0.628 186 A CB -0.589 18.401 19.000 -0.016 0.000 0.814 186 A HN 0.332 nan 8.150 nan 0.000 0.444 187 R N -0.240 120.241 120.500 -0.032 0.000 2.159 187 R HA -0.112 4.227 4.340 -0.000 0.000 0.237 187 R C 0.324 176.610 176.300 -0.023 0.000 1.131 187 R CA 1.334 57.423 56.100 -0.018 0.000 0.982 187 R CB -0.215 30.075 30.300 -0.018 0.000 0.868 187 R HN 0.467 nan 8.270 nan 0.000 0.453 188 D N 0.159 120.536 120.400 -0.037 0.000 2.328 188 D HA 0.077 4.716 4.640 -0.000 0.000 0.221 188 D C 0.266 176.549 176.300 -0.029 0.000 1.072 188 D CA 0.230 54.210 54.000 -0.034 0.000 0.850 188 D CB 0.173 40.947 40.800 -0.044 0.000 0.922 188 D HN 0.127 nan 8.370 nan 0.000 0.516 189 L N 0.728 121.936 121.223 -0.025 0.000 2.436 189 L HA 0.209 4.549 4.340 -0.000 0.000 0.265 189 L C 0.787 177.652 176.870 -0.009 0.000 1.168 189 L CA -0.132 54.697 54.840 -0.018 0.000 0.815 189 L CB 0.673 42.724 42.059 -0.013 0.000 1.109 189 L HN -0.360 nan 8.230 nan 0.000 0.462 190 K N 1.792 122.188 120.400 -0.006 0.000 2.316 190 K HA 0.486 4.805 4.320 -0.000 0.000 0.251 190 K C -2.423 174.178 176.600 0.002 0.000 0.934 190 K CA -2.038 54.248 56.287 -0.002 0.000 0.802 190 K CB 1.575 34.073 32.500 -0.003 0.000 1.171 190 K HN 0.189 nan 8.250 nan 0.000 0.426 191 P HA -0.044 nan 4.420 nan 0.000 0.266 191 P C 0.121 177.426 177.300 0.007 0.000 1.193 191 P CA 0.129 63.234 63.100 0.007 0.000 0.770 191 P CB 0.471 32.175 31.700 0.007 0.000 0.836 192 S N 3.329 119.036 115.700 0.010 0.000 2.641 192 S HA 0.257 4.727 4.470 -0.000 0.000 0.261 192 S C -1.594 173.012 174.600 0.009 0.000 1.257 192 S CA -0.750 57.456 58.200 0.011 0.000 0.983 192 S CB -0.266 62.944 63.200 0.016 0.000 0.990 192 S HN 0.222 nan 8.310 nan 0.000 0.572 193 P HA -0.015 nan 4.420 nan 0.000 0.213 193 P C 1.376 178.681 177.300 0.008 0.000 1.170 193 P CA 1.108 64.213 63.100 0.008 0.000 0.893 193 P CB -0.083 31.621 31.700 0.008 0.000 0.784 194 R N -1.024 119.482 120.500 0.010 0.000 2.407 194 R HA -0.093 4.246 4.340 -0.000 0.000 0.241 194 R C 0.926 177.231 176.300 0.010 0.000 1.180 194 R CA 1.072 57.178 56.100 0.010 0.000 1.048 194 R CB -1.311 28.997 30.300 0.012 0.000 0.847 194 R HN 0.297 nan 8.270 nan 0.000 0.488 195 G N 1.491 110.297 108.800 0.010 0.000 2.324 195 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.292 195 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.292 195 G C -0.524 174.383 174.900 0.011 0.000 1.079 195 G CA 0.397 45.503 45.100 0.009 0.000 1.026 195 G HN 0.442 nan 8.290 nan 0.000 0.506 196 E N -1.162 119.046 120.200 0.014 0.000 2.429 196 E HA 0.556 4.906 4.350 -0.000 0.000 0.276 196 E C -0.313 176.298 176.600 0.018 0.000 0.953 196 E CA -1.187 55.224 56.400 0.017 0.000 0.787 196 E CB 1.659 31.372 29.700 0.021 0.000 1.307 196 E HN 0.151 nan 8.360 nan 0.000 0.458 197 L N 2.494 123.728 121.223 0.020 0.000 2.268 197 L HA 0.221 4.561 4.340 -0.000 0.000 0.289 197 L C -0.015 176.871 176.870 0.027 0.000 1.064 197 L CA -0.447 54.405 54.840 0.021 0.000 0.824 197 L CB 0.254 42.327 42.059 0.023 0.000 1.202 197 L HN 0.259 nan 8.230 nan 0.000 0.433 198 E N 2.943 123.158 120.200 0.025 0.000 2.259 198 E HA 0.038 4.387 4.350 -0.000 0.000 0.281 198 E C 0.852 177.464 176.600 0.021 0.000 1.027 198 E CA -0.381 56.037 56.400 0.031 0.000 0.838 198 E CB 2.386 32.107 29.700 0.034 0.000 1.066 198 E HN 0.452 nan 8.360 nan 0.000 0.401 199 I N 3.160 123.738 120.570 0.014 0.000 2.454 199 I HA -0.250 3.920 4.170 -0.000 0.000 0.254 199 I C 1.830 177.940 176.117 -0.012 0.000 1.156 199 I CA 1.657 62.931 61.300 -0.044 0.000 1.433 199 I CB -0.177 37.723 38.000 -0.167 0.000 1.082 199 I HN 0.463 nan 8.210 nan 0.000 0.432 200 T N 0.413 114.991 114.554 0.041 0.000 2.720 200 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 200 T C 1.519 176.250 174.700 0.050 0.000 1.037 200 T CA 1.765 63.906 62.100 0.068 0.000 1.144 200 T CB -0.355 68.563 68.868 0.082 0.000 0.864 200 T HN 0.373 nan 8.240 nan 0.000 0.444 201 D N 0.717 121.135 120.400 0.031 0.000 2.144 201 D HA -0.042 4.598 4.640 -0.000 0.000 0.199 201 D C 2.248 178.555 176.300 0.012 0.000 0.984 201 D CA 0.530 54.541 54.000 0.018 0.000 0.834 201 D CB -0.580 40.223 40.800 0.005 0.000 0.955 201 D HN 0.212 nan 8.370 nan 0.000 0.465 202 V N 1.660 121.572 119.914 -0.002 0.000 2.295 202 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 202 V C 2.039 178.210 176.094 0.129 0.000 1.049 202 V CA 1.512 63.804 62.300 -0.015 0.000 1.024 202 V CB -0.447 31.297 31.823 -0.132 0.000 0.648 202 V HN 0.160 nan 8.190 nan 0.000 0.447 203 N N 0.059 118.843 118.700 0.141 0.000 2.166 203 N HA -0.158 4.582 4.740 -0.000 0.000 0.186 203 N C 1.968 177.582 175.510 0.174 0.000 1.019 203 N CA 1.244 54.417 53.050 0.204 0.000 0.856 203 N CB -0.463 38.116 38.487 0.154 0.000 0.993 203 N HN 0.409 nan 8.380 nan 0.000 0.426 204 R N 0.752 121.312 120.500 0.101 0.000 2.120 204 R HA -0.003 4.336 4.340 -0.000 0.000 0.234 204 R C 1.901 178.235 176.300 0.057 0.000 1.123 204 R CA 1.138 57.276 56.100 0.064 0.000 0.975 204 R CB -0.102 30.219 30.300 0.035 0.000 0.866 204 R HN 0.185 nan 8.270 nan 0.000 0.446 205 A N -0.051 122.797 122.820 0.046 0.000 1.877 205 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 205 A C 1.853 179.420 177.584 -0.029 0.000 1.186 205 A CA 1.173 53.190 52.037 -0.033 0.000 0.620 205 A CB -0.794 18.140 19.000 -0.110 0.000 0.822 205 A HN 0.439 nan 8.150 nan 0.000 0.443 206 Y N -0.970 119.324 120.300 -0.009 0.000 2.274 206 Y HA -0.144 4.406 4.550 -0.000 0.000 0.290 206 Y C 2.219 178.117 175.900 -0.003 0.000 1.145 206 Y CA 1.308 59.410 58.100 0.003 0.000 1.203 206 Y CB -0.233 38.250 38.460 0.038 0.000 0.984 206 Y HN 0.355 nan 8.280 nan 0.000 0.533 207 L N 0.510 121.826 121.223 0.154 0.000 2.017 207 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 207 L C 1.943 178.836 176.870 0.037 0.000 1.073 207 L CA 1.882 56.767 54.840 0.074 0.000 0.745 207 L CB -0.673 41.412 42.059 0.043 0.000 0.894 207 L HN 0.158 nan 8.230 nan 0.000 0.432 208 E N -0.751 119.461 120.200 0.020 0.000 2.331 208 E HA -0.211 4.138 4.350 -0.000 0.000 0.199 208 E C 1.786 178.382 176.600 -0.007 0.000 1.008 208 E CA 0.796 57.196 56.400 -0.001 0.000 0.843 208 E CB -0.025 29.667 29.700 -0.013 0.000 0.761 208 E HN 0.488 nan 8.360 nan 0.000 0.507 209 R N -0.913 119.585 120.500 -0.004 0.000 2.334 209 R HA 0.120 4.459 4.340 -0.000 0.000 0.216 209 R C 0.939 177.247 176.300 0.013 0.000 0.905 209 R CA 0.445 56.539 56.100 -0.010 0.000 1.064 209 R CB 0.846 31.124 30.300 -0.037 0.000 1.046 209 R HN 0.159 nan 8.270 nan 0.000 0.508 210 G N 1.432 110.248 108.800 0.027 0.000 2.147 210 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.244 210 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.244 210 G C 0.298 175.225 174.900 0.045 0.000 1.005 210 G CA 0.085 45.202 45.100 0.027 0.000 0.713 210 G HN 0.430 nan 8.290 nan 0.000 0.515 211 Q N -1.206 118.646 119.800 0.087 0.000 2.141 211 Q HA 0.450 4.790 4.340 -0.000 0.000 0.248 211 Q C 0.030 176.111 176.000 0.135 0.000 0.834 211 Q CA -0.438 55.440 55.803 0.125 0.000 1.096 211 Q CB 1.020 29.879 28.738 0.201 0.000 1.189 211 Q HN 0.428 nan 8.270 nan 0.000 0.471 212 L N 0.292 121.561 121.223 0.077 0.000 2.296 212 L HA 0.512 4.852 4.340 -0.000 0.000 0.286 212 L C -0.698 176.146 176.870 -0.045 0.000 1.023 212 L CA -0.073 54.772 54.840 0.008 0.000 0.812 212 L CB 1.974 44.052 42.059 0.032 0.000 1.223 212 L HN -0.156 nan 8.230 nan 0.000 0.421 213 S N 3.632 119.266 115.700 -0.109 0.000 2.451 213 S HA 0.734 5.204 4.470 -0.000 0.000 0.301 213 S C -0.962 173.540 174.600 -0.164 0.000 1.116 213 S CA -0.532 57.596 58.200 -0.121 0.000 1.093 213 S CB 1.005 64.114 63.200 -0.152 0.000 1.017 213 S HN 0.465 nan 8.310 nan 0.000 0.482 214 V N 6.098 125.954 119.914 -0.098 0.000 2.305 214 V HA 0.399 4.519 4.120 -0.000 0.000 0.275 214 V C -0.439 175.637 176.094 -0.030 0.000 1.020 214 V CA -0.725 61.530 62.300 -0.075 0.000 0.811 214 V CB 1.276 33.118 31.823 0.031 0.000 1.031 214 V HN 0.782 nan 8.190 nan 0.000 0.439 215 E N 3.997 124.114 120.200 -0.138 0.000 2.266 215 E HA 0.451 4.801 4.350 -0.000 0.000 0.277 215 E C -0.144 176.536 176.600 0.133 0.000 1.018 215 E CA -0.655 55.740 56.400 -0.010 0.000 0.840 215 E CB 2.347 32.056 29.700 0.016 0.000 1.082 215 E HN 0.291 nan 8.360 nan 0.000 0.395 219 R N -0.552 120.010 120.500 0.104 0.000 2.316 219 R HA 0.084 4.424 4.340 -0.000 0.000 0.202 219 R C 1.698 178.058 176.300 0.100 0.000 1.029 219 R CA 1.263 57.380 56.100 0.028 0.000 1.018 219 R CB -0.083 30.177 30.300 -0.068 0.000 0.888 219 R HN 0.616 nan 8.270 nan 0.000 0.471 220 G N 0.149 108.987 108.800 0.062 0.000 2.650 220 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.214 220 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.214 220 G C -0.132 174.722 174.900 -0.077 0.000 1.136 220 G CA 0.030 45.110 45.100 -0.034 0.000 0.789 220 G HN 0.242 nan 8.290 nan 0.000 0.536 221 Y N -0.439 120.002 120.300 0.235 0.000 2.458 221 Y HA 0.590 5.140 4.550 -0.000 0.000 0.322 221 Y C 0.384 176.483 175.900 0.331 0.000 1.259 221 Y CA -0.796 57.440 58.100 0.226 0.000 1.302 221 Y CB 1.744 40.310 38.460 0.176 0.000 1.314 221 Y HN 0.061 nan 8.280 nan 0.000 0.509 222 A N 1.316 124.387 122.820 0.419 0.000 2.319 222 A HA 0.500 4.820 4.320 -0.000 0.000 0.310 222 A C -2.172 175.415 177.584 0.005 0.000 1.152 222 A CA -0.450 51.717 52.037 0.216 0.000 0.783 222 A CB 0.229 19.293 19.000 0.106 0.000 1.184 222 A HN 0.738 nan 8.150 nan 0.000 0.474 223 W N 4.747 125.775 121.300 -0.455 0.000 2.475 223 W HA 0.671 5.331 4.660 -0.000 0.000 0.320 223 W C -2.031 174.189 176.519 -0.498 0.000 1.022 223 W CA -0.924 55.990 57.345 -0.719 0.000 1.240 223 W CB 0.980 29.715 29.460 -1.210 0.000 1.328 223 W HN 0.557 nan 8.180 nan 0.000 0.439 224 L N 6.006 126.726 121.223 -0.839 0.000 2.362 224 L HA 0.468 4.808 4.340 -0.000 0.000 0.271 224 L C -0.488 175.887 176.870 -0.824 0.000 1.002 224 L CA -1.100 53.275 54.840 -0.775 0.000 0.818 224 L CB 2.105 43.841 42.059 -0.539 0.000 1.298 224 L HN 0.468 nan 8.230 nan 0.000 0.420 225 D N -1.048 118.947 120.400 -0.675 0.000 2.248 225 D HA 0.324 4.964 4.640 -0.000 0.000 0.246 225 D C 0.136 176.271 176.300 -0.274 0.000 1.027 225 D CA -0.550 53.185 54.000 -0.442 0.000 0.853 225 D CB 1.941 42.530 40.800 -0.352 0.000 1.243 225 D HN 0.497 nan 8.370 nan 0.000 0.462 226 T N -0.611 113.826 114.554 -0.195 0.000 3.221 226 T HA 0.433 4.783 4.350 -0.000 0.000 0.246 226 T C 1.163 175.800 174.700 -0.106 0.000 0.952 226 T CA -0.354 61.657 62.100 -0.149 0.000 0.994 226 T CB -0.081 68.704 68.868 -0.139 0.000 1.127 226 T HN 0.493 nan 8.240 nan 0.000 0.549 227 G N 1.402 110.135 108.800 -0.112 0.000 2.662 227 G HA2 0.244 4.204 3.960 -0.000 0.000 0.212 227 G HA3 0.244 4.204 3.960 -0.000 0.000 0.212 227 G C 0.725 175.543 174.900 -0.137 0.000 1.141 227 G CA 0.464 45.505 45.100 -0.099 0.000 0.797 227 G HN 0.756 nan 8.290 nan 0.000 0.531 228 T N -3.767 110.698 114.554 -0.149 0.000 2.942 228 T HA 0.391 4.741 4.350 -0.000 0.000 0.289 228 T C 1.056 175.654 174.700 -0.169 0.000 1.044 228 T CA -0.633 61.340 62.100 -0.210 0.000 1.023 228 T CB 1.573 70.347 68.868 -0.156 0.000 1.123 228 T HN 0.085 nan 8.240 nan 0.000 0.512 229 H N 0.947 120.000 119.070 -0.029 0.000 2.353 229 H HA -0.100 4.456 4.556 -0.000 0.000 0.298 229 H C 1.548 176.859 175.328 -0.029 0.000 1.103 229 H CA 2.150 58.185 56.048 -0.023 0.000 1.293 229 H CB -0.260 29.494 29.762 -0.014 0.000 1.372 229 H HN 0.677 nan 8.280 nan 0.000 0.501 230 D N 0.245 120.691 120.400 0.076 0.000 2.084 230 D HA -0.122 4.518 4.640 -0.000 0.000 0.194 230 D C 2.399 178.690 176.300 -0.016 0.000 0.990 230 D CA 1.792 55.808 54.000 0.026 0.000 0.826 230 D CB -0.390 40.414 40.800 0.007 0.000 0.971 230 D HN 0.426 nan 8.370 nan 0.000 0.453 231 S N 0.629 116.299 115.700 -0.050 0.000 2.399 231 S HA -0.140 4.330 4.470 -0.000 0.000 0.231 231 S C 2.009 176.557 174.600 -0.087 0.000 1.022 231 S CA 0.554 58.701 58.200 -0.088 0.000 0.983 231 S CB -0.475 62.651 63.200 -0.123 0.000 0.803 231 S HN 0.179 nan 8.310 nan 0.000 0.480 232 L N 0.926 122.114 121.223 -0.058 0.000 2.046 232 L HA 0.172 4.512 4.340 -0.000 0.000 0.208 232 L C 2.213 179.066 176.870 -0.028 0.000 1.077 232 L CA 1.494 56.306 54.840 -0.047 0.000 0.747 232 L CB -1.142 40.913 42.059 -0.008 0.000 0.896 232 L HN 0.391 nan 8.230 nan 0.000 0.432 233 L N -0.282 120.938 121.223 -0.005 0.000 2.093 233 L HA -0.153 4.186 4.340 -0.000 0.000 0.208 233 L C 2.424 179.287 176.870 -0.012 0.000 1.085 233 L CA 1.700 56.542 54.840 0.003 0.000 0.755 233 L CB -0.702 41.365 42.059 0.014 0.000 0.904 233 L HN 0.411 nan 8.230 nan 0.000 0.435 234 E N -1.002 119.180 120.200 -0.029 0.000 2.152 234 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 234 E C 2.126 178.711 176.600 -0.026 0.000 0.983 234 E CA 0.889 57.272 56.400 -0.029 0.000 0.818 234 E CB -0.110 29.559 29.700 -0.052 0.000 0.758 234 E HN 0.622 nan 8.360 nan 0.000 0.467 235 A N 0.891 123.668 122.820 -0.071 0.000 1.897 235 A HA -0.043 4.277 4.320 -0.000 0.000 0.215 235 A C 2.399 179.971 177.584 -0.021 0.000 1.181 235 A CA 1.441 53.422 52.037 -0.092 0.000 0.620 235 A CB -1.004 17.885 19.000 -0.185 0.000 0.821 235 A HN 0.358 nan 8.150 nan 0.000 0.443 236 G N -0.559 108.229 108.800 -0.021 0.000 2.469 236 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.219 236 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.219 236 G C 1.621 176.494 174.900 -0.044 0.000 1.150 236 G CA 1.458 46.573 45.100 0.025 0.000 0.763 236 G HN 0.598 nan 8.290 nan 0.000 0.561 237 Q N -0.711 119.065 119.800 -0.039 0.000 2.245 237 Q HA 0.069 4.409 4.340 -0.000 0.000 0.201 237 Q C 1.990 177.929 176.000 -0.102 0.000 0.955 237 Q CA 0.812 56.560 55.803 -0.092 0.000 0.870 237 Q CB -0.418 28.294 28.738 -0.043 0.000 0.945 237 Q HN 0.441 nan 8.270 nan 0.000 0.461 238 F N -0.141 119.703 119.950 -0.176 0.000 2.113 238 F HA -0.129 4.398 4.527 -0.000 0.000 0.297 238 F C 1.574 177.236 175.800 -0.230 0.000 1.103 238 F CA 1.118 59.007 58.000 -0.186 0.000 1.248 238 F CB -0.065 38.836 39.000 -0.166 0.000 0.999 238 F HN 0.098 nan 8.300 nan 0.000 0.475 239 I N 0.710 121.254 120.570 -0.043 0.000 2.179 239 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 239 I C 2.739 178.654 176.117 -0.337 0.000 1.088 239 I CA 1.524 62.755 61.300 -0.116 0.000 1.357 239 I CB -2.063 35.995 38.000 0.098 0.000 1.051 239 I HN 0.233 nan 8.210 nan 0.000 0.409 240 A N 0.216 122.678 122.820 -0.598 0.000 1.933 240 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 240 A C 2.423 179.716 177.584 -0.484 0.000 1.175 240 A CA 2.299 53.759 52.037 -0.963 0.000 0.628 240 A CB -1.020 17.205 19.000 -1.292 0.000 0.814 240 A HN 0.407 nan 8.150 nan 0.000 0.444 241 T N 0.350 114.665 114.554 -0.399 0.000 2.708 241 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 241 T C 1.820 176.329 174.700 -0.318 0.000 1.037 241 T CA 1.526 63.432 62.100 -0.322 0.000 1.146 241 T CB -0.355 68.317 68.868 -0.327 0.000 0.865 241 T HN 0.378 nan 8.240 nan 0.000 0.435 242 L N 0.533 121.510 121.223 -0.410 0.000 2.027 242 L HA -0.087 4.253 4.340 -0.000 0.000 0.206 242 L C 2.782 179.540 176.870 -0.187 0.000 1.074 242 L CA 1.462 56.099 54.840 -0.337 0.000 0.745 242 L CB -0.516 41.264 42.059 -0.466 0.000 0.898 242 L HN 0.318 nan 8.230 nan 0.000 0.433 243 E N -0.026 120.076 120.200 -0.163 0.000 2.058 243 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 243 E C 1.892 178.458 176.600 -0.056 0.000 0.997 243 E CA 1.132 57.488 56.400 -0.073 0.000 0.801 243 E CB -0.167 29.538 29.700 0.009 0.000 0.746 243 E HN 0.469 nan 8.360 nan 0.000 0.450 244 N N 0.685 119.339 118.700 -0.077 0.000 2.381 244 N HA -0.137 4.602 4.740 -0.000 0.000 0.182 244 N C 1.864 177.347 175.510 -0.044 0.000 1.025 244 N CA 0.721 53.745 53.050 -0.044 0.000 0.888 244 N CB -0.008 38.446 38.487 -0.055 0.000 0.965 244 N HN 0.013 nan 8.380 nan 0.000 0.438 245 R N 1.432 121.891 120.500 -0.068 0.000 2.127 245 R HA 0.083 4.423 4.340 -0.000 0.000 0.217 245 R C 1.678 177.963 176.300 -0.025 0.000 1.074 245 R CA 1.249 57.318 56.100 -0.052 0.000 0.991 245 R CB -0.018 30.236 30.300 -0.076 0.000 0.895 245 R HN 0.243 nan 8.270 nan 0.000 0.450 246 Q N -1.231 118.558 119.800 -0.019 0.000 2.391 246 Q HA 0.230 4.570 4.340 -0.000 0.000 0.211 246 Q C 0.659 176.680 176.000 0.035 0.000 0.908 246 Q CA 0.505 56.316 55.803 0.015 0.000 0.920 246 Q CB 0.738 29.494 28.738 0.029 0.000 1.056 246 Q HN 0.521 nan 8.270 nan 0.000 0.523 247 G N 1.481 110.296 108.800 0.024 0.000 2.203 247 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.263 247 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.263 247 G C -0.082 174.879 174.900 0.101 0.000 1.012 247 G CA 0.464 45.596 45.100 0.052 0.000 0.749 247 G HN 0.207 nan 8.290 nan 0.000 0.512 248 L N -1.240 120.016 121.223 0.054 0.000 2.309 248 L HA 0.653 4.993 4.340 -0.000 0.000 0.261 248 L C 0.327 177.115 176.870 -0.137 0.000 1.021 248 L CA -1.258 53.637 54.840 0.092 0.000 0.823 248 L CB 1.763 43.908 42.059 0.144 0.000 1.366 248 L HN -0.092 nan 8.230 nan 0.000 0.423 249 K N 0.718 120.959 120.400 -0.265 0.000 2.156 249 K HA 0.594 4.914 4.320 -0.000 0.000 0.250 249 K C -1.142 175.448 176.600 -0.017 0.000 0.955 249 K CA -0.782 55.339 56.287 -0.277 0.000 0.855 249 K CB 2.659 34.813 32.500 -0.576 0.000 1.101 249 K HN 0.191 nan 8.250 nan 0.000 0.434 250 V N 1.394 121.341 119.914 0.054 0.000 2.481 250 V HA 0.275 4.394 4.120 -0.000 0.000 0.286 250 V C 0.379 176.502 176.094 0.048 0.000 1.042 250 V CA -0.283 62.103 62.300 0.143 0.000 0.928 250 V CB 0.912 32.900 31.823 0.274 0.000 0.986 250 V HN 1.018 nan 8.190 nan 0.000 0.462 251 A N 3.045 125.883 122.820 0.031 0.000 2.739 251 A HA -0.204 4.116 4.320 -0.000 0.000 0.296 251 A C 0.425 177.949 177.584 -0.099 0.000 1.488 251 A CA 0.667 52.648 52.037 -0.092 0.000 0.746 251 A CB -1.845 16.959 19.000 -0.326 0.000 1.047 251 A HN 1.575 nan 8.150 nan 0.000 0.477 252 C N 0.713 119.994 119.300 -0.031 0.000 2.223 252 C HA 0.673 5.133 4.460 -0.000 0.000 0.324 252 C C -0.240 174.656 174.990 -0.157 0.000 1.196 252 C CA -1.506 57.510 59.018 -0.002 0.000 1.628 252 C CB 0.062 27.820 27.740 0.030 0.000 2.229 252 C HN 0.492 nan 8.230 nan 0.000 0.486 253 P HA -0.130 nan 4.420 nan 0.000 0.215 253 P C 1.205 178.138 177.300 -0.611 0.000 1.153 253 P CA 1.665 64.410 63.100 -0.591 0.000 0.853 253 P CB 0.218 31.208 31.700 -1.183 0.000 0.788 254 E N -0.198 119.585 120.200 -0.694 0.000 2.085 254 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 254 E C 2.085 178.585 176.600 -0.166 0.000 0.994 254 E CA 1.374 57.508 56.400 -0.444 0.000 0.801 254 E CB -0.652 28.892 29.700 -0.259 0.000 0.743 254 E HN 0.448 nan 8.360 nan 0.000 0.453 255 E N 0.516 120.647 120.200 -0.116 0.000 2.106 255 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 255 E C 1.955 178.539 176.600 -0.026 0.000 0.984 255 E CA 0.959 57.347 56.400 -0.021 0.000 0.806 255 E CB -0.057 29.651 29.700 0.013 0.000 0.750 255 E HN 0.268 nan 8.360 nan 0.000 0.458 256 I N 0.838 121.349 120.570 -0.099 0.000 2.286 256 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 256 I C 2.588 178.570 176.117 -0.225 0.000 1.104 256 I CA 0.829 62.037 61.300 -0.153 0.000 1.397 256 I CB -0.332 37.577 38.000 -0.152 0.000 1.072 256 I HN 0.210 nan 8.210 nan 0.000 0.417 257 A N 0.446 123.187 122.820 -0.132 0.000 1.892 257 A HA -0.316 4.004 4.320 -0.000 0.000 0.218 257 A C 2.313 179.879 177.584 -0.030 0.000 1.188 257 A CA 1.883 53.901 52.037 -0.032 0.000 0.631 257 A CB -1.143 17.970 19.000 0.188 0.000 0.822 257 A HN 0.532 nan 8.150 nan 0.000 0.447 258 Y N 0.716 120.953 120.300 -0.106 0.000 2.181 258 Y HA -0.182 4.368 4.550 -0.000 0.000 0.288 258 Y C 2.379 178.203 175.900 -0.125 0.000 1.146 258 Y CA 2.006 60.055 58.100 -0.084 0.000 1.164 258 Y CB -0.386 38.023 38.460 -0.085 0.000 0.982 258 Y HN 0.303 nan 8.280 nan 0.000 0.515 259 R N -0.278 120.059 120.500 -0.272 0.000 2.189 259 R HA -0.070 4.270 4.340 -0.000 0.000 0.218 259 R C 1.776 177.860 176.300 -0.359 0.000 1.074 259 R CA 1.174 57.061 56.100 -0.355 0.000 0.991 259 R CB -0.131 30.039 30.300 -0.216 0.000 0.883 259 R HN 0.453 nan 8.270 nan 0.000 0.457 260 Q N 0.793 120.314 119.800 -0.465 0.000 2.403 260 Q HA 0.049 4.388 4.340 -0.000 0.000 0.203 260 Q C -0.211 175.531 176.000 -0.431 0.000 0.932 260 Q CA 0.187 55.622 55.803 -0.614 0.000 0.945 260 Q CB 0.607 28.527 28.738 -1.362 0.000 1.045 260 Q HN 0.237 nan 8.270 nan 0.000 0.511 261 K N -0.859 119.382 120.400 -0.265 0.000 3.160 261 K HA -0.173 4.146 4.320 -0.000 0.000 0.280 261 K C -0.099 176.597 176.600 0.161 0.000 1.154 261 K CA 0.746 56.997 56.287 -0.061 0.000 0.822 261 K CB -1.772 30.712 32.500 -0.027 0.000 1.239 261 K HN 0.325 nan 8.250 nan 0.000 0.489 262 W N 0.929 122.250 121.300 0.035 0.000 2.905 262 W HA 0.276 4.936 4.660 -0.000 0.000 0.251 262 W C 1.369 177.941 176.519 0.089 0.000 1.305 262 W CA 0.291 57.673 57.345 0.061 0.000 1.465 262 W CB -0.212 29.291 29.460 0.072 0.000 1.122 262 W HN 0.316 nan 8.180 nan 0.000 0.659 263 I N -1.555 119.198 120.570 0.306 0.000 3.102 263 I HA 0.493 4.663 4.170 -0.000 0.000 0.310 263 I C -0.847 175.419 176.117 0.248 0.000 1.246 263 I CA -1.208 60.243 61.300 0.252 0.000 0.979 263 I CB 2.122 40.276 38.000 0.256 0.000 1.267 263 I HN -0.265 nan 8.210 nan 0.000 0.451 264 D N 2.841 123.368 120.400 0.211 0.000 2.506 264 D HA 0.620 5.260 4.640 -0.000 0.000 0.254 264 D C 1.014 177.436 176.300 0.204 0.000 1.089 264 D CA -0.291 53.845 54.000 0.226 0.000 1.050 264 D CB 1.496 42.382 40.800 0.142 0.000 1.221 264 D HN 0.715 nan 8.370 nan 0.000 0.589 265 A N 0.094 123.041 122.820 0.211 0.000 1.948 265 A HA -0.065 4.255 4.320 -0.000 0.000 0.220 265 A C 2.132 179.704 177.584 -0.021 0.000 1.177 265 A CA 2.783 54.844 52.037 0.040 0.000 0.636 265 A CB -1.459 17.585 19.000 0.072 0.000 0.815 265 A HN 0.712 nan 8.150 nan 0.000 0.449 266 A N -0.652 122.186 122.820 0.029 0.000 1.898 266 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 266 A C 2.129 179.726 177.584 0.023 0.000 1.181 266 A CA 1.551 53.599 52.037 0.020 0.000 0.620 266 A CB -0.564 18.457 19.000 0.034 0.000 0.819 266 A HN 0.689 nan 8.150 nan 0.000 0.442 267 Q N -0.956 118.873 119.800 0.049 0.000 2.079 267 Q HA -0.137 4.203 4.340 -0.000 0.000 0.200 267 Q C 2.043 178.072 176.000 0.049 0.000 0.974 267 Q CA 1.291 57.136 55.803 0.070 0.000 0.840 267 Q CB -0.428 28.378 28.738 0.113 0.000 0.898 267 Q HN 0.512 nan 8.270 nan 0.000 0.430 268 L N 1.549 122.766 121.223 -0.009 0.000 2.042 268 L HA -0.204 4.135 4.340 -0.000 0.000 0.210 268 L C 2.145 178.971 176.870 -0.074 0.000 1.076 268 L CA 1.905 56.689 54.840 -0.093 0.000 0.749 268 L CB -0.498 41.355 42.059 -0.343 0.000 0.893 268 L HN 0.212 nan 8.230 nan 0.000 0.432 269 E N -0.854 119.306 120.200 -0.067 0.000 2.072 269 E HA -0.246 4.103 4.350 -0.000 0.000 0.191 269 E C 2.229 178.830 176.600 0.002 0.000 0.985 269 E CA 1.033 57.408 56.400 -0.042 0.000 0.801 269 E CB -0.020 29.658 29.700 -0.036 0.000 0.750 269 E HN 0.432 nan 8.360 nan 0.000 0.452 270 K N 0.221 120.634 120.400 0.021 0.000 2.063 270 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 270 K C 2.200 178.840 176.600 0.065 0.000 1.048 270 K CA 1.232 57.544 56.287 0.043 0.000 0.928 270 K CB -0.126 32.405 32.500 0.052 0.000 0.713 270 K HN 0.202 nan 8.250 nan 0.000 0.442 271 L N -0.057 121.217 121.223 0.086 0.000 2.083 271 L HA -0.190 4.149 4.340 -0.000 0.000 0.209 271 L C 2.468 179.414 176.870 0.127 0.000 1.083 271 L CA 1.143 56.066 54.840 0.138 0.000 0.752 271 L CB -0.440 41.725 42.059 0.177 0.000 0.899 271 L HN 0.233 nan 8.230 nan 0.000 0.433 272 A N -0.189 122.677 122.820 0.078 0.000 1.929 272 A HA -0.040 4.279 4.320 -0.000 0.000 0.216 272 A C 2.564 180.189 177.584 0.070 0.000 1.176 272 A CA 1.247 53.329 52.037 0.075 0.000 0.628 272 A CB -0.547 18.465 19.000 0.019 0.000 0.816 272 A HN 0.361 nan 8.150 nan 0.000 0.444 273 A N 0.875 123.726 122.820 0.052 0.000 1.869 273 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 273 A C 0.180 177.795 177.584 0.051 0.000 1.203 273 A CA 2.173 54.236 52.037 0.043 0.000 0.638 273 A CB -1.937 17.085 19.000 0.035 0.000 0.831 273 A HN 0.465 nan 8.150 nan 0.000 0.450 274 P HA -0.020 nan 4.420 nan 0.000 0.228 274 P C 0.758 178.098 177.300 0.066 0.000 1.151 274 P CA 0.801 63.935 63.100 0.057 0.000 0.770 274 P CB -0.074 31.664 31.700 0.063 0.000 0.786 275 L N -2.123 119.152 121.223 0.088 0.000 2.728 275 L HA 0.317 4.657 4.340 -0.000 0.000 0.238 275 L C 2.085 179.011 176.870 0.094 0.000 1.143 275 L CA 0.017 54.919 54.840 0.104 0.000 0.937 275 L CB -0.500 41.661 42.059 0.171 0.000 1.225 275 L HN -0.126 nan 8.230 nan 0.000 0.507 276 A N 0.388 123.249 122.820 0.069 0.000 2.024 276 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 276 A C 2.093 179.707 177.584 0.050 0.000 1.164 276 A CA 1.372 53.443 52.037 0.055 0.000 0.643 276 A CB -0.177 18.846 19.000 0.038 0.000 0.806 276 A HN 0.144 nan 8.150 nan 0.000 0.451 277 K N 0.384 120.812 120.400 0.046 0.000 2.442 277 K HA -0.058 4.262 4.320 -0.000 0.000 0.198 277 K C 0.269 176.894 176.600 0.042 0.000 1.042 277 K CA 0.942 57.251 56.287 0.036 0.000 0.958 277 K CB -0.749 31.769 32.500 0.029 0.000 0.766 277 K HN 0.939 nan 8.250 nan 0.000 0.474 278 N N -3.380 115.356 118.700 0.060 0.000 2.629 278 N HA 0.310 5.050 4.740 -0.000 0.000 0.279 278 N C 1.141 176.707 175.510 0.092 0.000 1.344 278 N CA -0.345 52.745 53.050 0.067 0.000 0.789 278 N CB 0.588 39.113 38.487 0.064 0.000 1.508 278 N HN -0.192 nan 8.380 nan 0.000 0.516 279 G N -0.591 108.261 108.800 0.086 0.000 2.469 279 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.219 279 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.219 279 G C 0.922 175.905 174.900 0.137 0.000 1.150 279 G CA 0.902 46.057 45.100 0.091 0.000 0.763 279 G HN 0.612 nan 8.290 nan 0.000 0.561 280 Y N 1.587 121.916 120.300 0.048 0.000 2.053 280 Y HA -0.141 4.409 4.550 -0.000 0.000 0.277 280 Y C 2.946 178.922 175.900 0.126 0.000 1.159 280 Y CA 2.088 60.239 58.100 0.084 0.000 1.125 280 Y CB -0.552 37.944 38.460 0.059 0.000 0.969 280 Y HN 0.157 nan 8.280 nan 0.000 0.492 281 G N -1.001 107.969 108.800 0.284 0.000 2.418 281 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.217 281 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.217 281 G C 1.410 176.360 174.900 0.083 0.000 1.158 281 G CA 1.013 46.217 45.100 0.173 0.000 0.771 281 G HN 0.488 nan 8.290 nan 0.000 0.545 282 Q N -0.998 118.853 119.800 0.085 0.000 2.096 282 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 282 Q C 2.226 178.251 176.000 0.041 0.000 0.982 282 Q CA 1.592 57.426 55.803 0.052 0.000 0.850 282 Q CB -0.360 28.412 28.738 0.057 0.000 0.901 282 Q HN 0.632 nan 8.270 nan 0.000 0.422 283 Y N 1.168 121.420 120.300 -0.079 0.000 2.145 283 Y HA -0.231 4.319 4.550 -0.000 0.000 0.286 283 Y C 1.763 177.576 175.900 -0.145 0.000 1.145 283 Y CA 1.452 59.473 58.100 -0.133 0.000 1.148 283 Y CB -0.247 38.077 38.460 -0.227 0.000 0.981 283 Y HN 0.020 nan 8.280 nan 0.000 0.507 284 L N 0.038 121.158 121.223 -0.171 0.000 2.079 284 L HA -0.276 4.063 4.340 -0.000 0.000 0.210 284 L C 2.469 179.195 176.870 -0.240 0.000 1.081 284 L CA 1.804 56.498 54.840 -0.243 0.000 0.752 284 L CB -0.594 41.415 42.059 -0.083 0.000 0.896 284 L HN 0.204 nan 8.230 nan 0.000 0.433 285 K N -0.067 120.246 120.400 -0.145 0.000 2.057 285 K HA -0.195 4.125 4.320 -0.000 0.000 0.206 285 K C 2.217 178.726 176.600 -0.152 0.000 1.050 285 K CA 1.140 57.352 56.287 -0.125 0.000 0.935 285 K CB -0.171 32.290 32.500 -0.064 0.000 0.715 285 K HN 0.166 nan 8.250 nan 0.000 0.439 286 R N 1.381 121.785 120.500 -0.159 0.000 2.159 286 R HA -0.083 4.256 4.340 -0.000 0.000 0.237 286 R C 1.994 178.173 176.300 -0.201 0.000 1.131 286 R CA 0.867 56.877 56.100 -0.150 0.000 0.982 286 R CB -0.154 30.076 30.300 -0.117 0.000 0.868 286 R HN 0.153 nan 8.270 nan 0.000 0.453 287 L N 0.446 121.484 121.223 -0.307 0.000 2.275 287 L HA -0.122 4.218 4.340 -0.000 0.000 0.215 287 L C 1.860 178.626 176.870 -0.174 0.000 1.119 287 L CA 0.770 55.438 54.840 -0.287 0.000 0.790 287 L CB -0.128 41.701 42.059 -0.383 0.000 0.919 287 L HN 0.300 nan 8.230 nan 0.000 0.443 288 L N -0.763 120.339 121.223 -0.202 0.000 2.465 288 L HA -0.082 4.258 4.340 -0.000 0.000 0.224 288 L C 1.890 178.723 176.870 -0.061 0.000 1.145 288 L CA 1.227 55.980 54.840 -0.145 0.000 0.834 288 L CB -0.397 41.563 42.059 -0.166 0.000 0.944 288 L HN 0.329 nan 8.230 nan 0.000 0.451 289 T N -4.261 110.251 114.554 -0.070 0.000 3.200 289 T HA 0.190 4.540 4.350 -0.000 0.000 0.284 289 T C 0.089 174.758 174.700 -0.051 0.000 1.009 289 T CA -0.500 61.571 62.100 -0.048 0.000 0.907 289 T CB 0.133 68.973 68.868 -0.046 0.000 1.120 289 T HN 0.259 nan 8.240 nan 0.000 0.534 290 E N 0.839 121.000 120.200 -0.065 0.000 2.275 290 E HA 0.394 4.744 4.350 -0.000 0.000 0.270 290 E C -1.342 175.195 176.600 -0.105 0.000 0.882 290 E CA -0.553 55.802 56.400 -0.076 0.000 0.758 290 E CB 1.921 31.578 29.700 -0.072 0.000 1.195 290 E HN 0.056 nan 8.360 nan 0.000 0.419 291 T N 2.793 117.256 114.554 -0.152 0.000 2.851 291 T HA 0.272 4.621 4.350 -0.000 0.000 0.298 291 T C -0.572 173.908 174.700 -0.367 0.000 0.977 291 T CA -0.177 61.759 62.100 -0.274 0.000 1.126 291 T CB 0.711 69.353 68.868 -0.376 0.000 0.916 291 T HN 0.248 nan 8.240 nan 0.000 0.529 292 V N 5.404 125.122 119.914 -0.326 0.000 2.407 292 V HA 0.361 4.481 4.120 -0.000 0.000 0.291 292 V C -0.581 175.379 176.094 -0.224 0.000 1.018 292 V CA -1.035 61.124 62.300 -0.235 0.000 0.842 292 V CB 0.534 32.309 31.823 -0.080 0.000 0.996 292 V HN 0.810 nan 8.190 nan 0.000 0.426 293 Y N 0.000 120.312 120.300 0.020 0.000 2.660 293 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 293 Y CA 0.000 58.111 58.100 0.018 0.000 1.940 293 Y CB 0.000 38.468 38.460 0.014 0.000 1.050 293 Y HN 0.000 nan 8.280 nan 0.000 0.758