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 2dua_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTKNQALRAA LDSGRLFTAM AAHNPLVAKL AEQAGFGGIW GSGFELSASY DATA SEQUENCE AVPDANILSM STHLEMMRAI ASTVSIPLIA DIDTGFGNAV NVHYVVPQYE DATA SEQUENCE AAGASAIVME DKTFPKDTXX XXXXXQELVR IEEFQGKIAA ATAARADRDF DATA SEQUENCE VVIARVEALI AGLGQQEAVR RGQAYEEAGA DAILIHSRQK TPDEILAFVK DATA SEQUENCE SWPGKVPLVL VPTAYPQLTE ADIAALSKVG IVIYGNHAIR AAVGAVREVF DATA SEQUENCE ARIRRDGGIR EVDAALPSVK EIIELQGDER MRAVEARYLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.323 176.300 0.038 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.621 32.600 0.035 0.000 1.302 2 T N 1.152 115.728 114.554 0.038 0.000 2.802 2 T HA 0.301 4.651 4.350 0.001 0.000 0.305 2 T C 0.836 175.566 174.700 0.051 0.000 1.053 2 T CA -0.175 61.952 62.100 0.044 0.000 1.058 2 T CB 1.096 69.991 68.868 0.045 0.000 0.988 2 T HN 0.858 nan 8.240 nan 0.000 0.539 3 K N 0.937 121.374 120.400 0.060 0.000 2.063 3 K HA -0.133 4.187 4.320 0.001 0.000 0.208 3 K C 2.258 178.889 176.600 0.051 0.000 1.048 3 K CA 1.599 57.927 56.287 0.069 0.000 0.928 3 K CB -0.218 32.331 32.500 0.083 0.000 0.713 3 K HN 0.525 nan 8.250 nan 0.000 0.442 4 N N 1.189 119.924 118.700 0.057 0.000 2.120 4 N HA -0.159 4.581 4.740 0.001 0.000 0.188 4 N C 1.721 177.239 175.510 0.013 0.000 1.024 4 N CA 1.235 54.309 53.050 0.040 0.000 0.852 4 N CB -0.212 38.329 38.487 0.089 0.000 1.003 4 N HN 0.321 nan 8.380 nan 0.000 0.424 5 Q N 0.456 120.271 119.800 0.026 0.000 2.124 5 Q HA 0.030 4.370 4.340 0.001 0.000 0.202 5 Q C 2.107 178.111 176.000 0.006 0.000 0.977 5 Q CA 1.411 57.223 55.803 0.016 0.000 0.850 5 Q CB -0.177 28.576 28.738 0.025 0.000 0.901 5 Q HN 0.402 nan 8.270 nan 0.000 0.429 6 A N 1.001 123.832 122.820 0.019 0.000 1.908 6 A HA -0.198 4.122 4.320 0.001 0.000 0.218 6 A C 2.044 179.614 177.584 -0.023 0.000 1.181 6 A CA 1.280 53.336 52.037 0.032 0.000 0.627 6 A CB -0.610 18.435 19.000 0.075 0.000 0.818 6 A HN 0.336 nan 8.150 nan 0.000 0.445 7 L N -0.699 120.468 121.223 -0.092 0.000 2.027 7 L HA -0.067 4.273 4.340 0.001 0.000 0.206 7 L C 2.364 179.097 176.870 -0.229 0.000 1.074 7 L CA 2.223 56.897 54.840 -0.277 0.000 0.745 7 L CB -0.763 41.134 42.059 -0.270 0.000 0.898 7 L HN 0.324 nan 8.230 nan 0.000 0.433 8 R N 0.082 120.508 120.500 -0.124 0.000 2.083 8 R HA -0.070 4.271 4.340 0.001 0.000 0.237 8 R C 2.225 178.491 176.300 -0.058 0.000 1.137 8 R CA 1.695 57.745 56.100 -0.083 0.000 0.951 8 R CB -1.085 29.192 30.300 -0.040 0.000 0.851 8 R HN 0.506 nan 8.270 nan 0.000 0.434 9 A N -0.002 122.798 122.820 -0.034 0.000 1.908 9 A HA -0.131 4.189 4.320 0.001 0.000 0.218 9 A C 2.337 179.920 177.584 -0.003 0.000 1.181 9 A CA 2.045 54.078 52.037 -0.006 0.000 0.627 9 A CB -1.046 17.963 19.000 0.014 0.000 0.818 9 A HN 0.455 nan 8.150 nan 0.000 0.445 10 A N -0.340 122.466 122.820 -0.023 0.000 1.877 10 A HA -0.040 4.280 4.320 0.001 0.000 0.216 10 A C 2.190 179.764 177.584 -0.017 0.000 1.186 10 A CA 1.488 53.532 52.037 0.011 0.000 0.620 10 A CB -0.638 18.361 19.000 -0.002 0.000 0.822 10 A HN 0.468 nan 8.150 nan 0.000 0.443 11 L N -0.495 120.677 121.223 -0.085 0.000 2.083 11 L HA -0.193 4.148 4.340 0.001 0.000 0.209 11 L C 1.823 178.685 176.870 -0.013 0.000 1.083 11 L CA 1.537 56.343 54.840 -0.056 0.000 0.752 11 L CB -0.566 41.441 42.059 -0.085 0.000 0.899 11 L HN 0.350 nan 8.230 nan 0.000 0.433 12 D N -1.058 119.336 120.400 -0.011 0.000 2.234 12 D HA -0.096 4.544 4.640 0.001 0.000 0.205 12 D C 2.326 178.635 176.300 0.016 0.000 0.962 12 D CA 1.346 55.349 54.000 0.005 0.000 0.855 12 D CB 0.078 40.880 40.800 0.004 0.000 0.951 12 D HN 0.307 nan 8.370 nan 0.000 0.500 13 S N -0.729 114.983 115.700 0.019 0.000 2.461 13 S HA 0.150 4.620 4.470 0.001 0.000 0.228 13 S C 1.865 176.485 174.600 0.032 0.000 1.005 13 S CA 1.034 59.250 58.200 0.027 0.000 0.942 13 S CB 0.217 63.437 63.200 0.034 0.000 0.776 13 S HN 0.289 nan 8.310 nan 0.000 0.514 14 G N 1.078 109.899 108.800 0.036 0.000 2.176 14 G HA2 -0.239 3.722 3.960 0.001 0.000 0.232 14 G HA3 -0.239 3.722 3.960 0.001 0.000 0.232 14 G C 0.185 175.115 174.900 0.050 0.000 0.986 14 G CA -0.079 45.045 45.100 0.040 0.000 0.643 14 G HN 0.592 nan 8.290 nan 0.000 0.522 15 R N -0.453 120.084 120.500 0.061 0.000 2.738 15 R HA 0.480 4.821 4.340 0.001 0.000 0.268 15 R C 0.181 176.541 176.300 0.099 0.000 1.062 15 R CA -0.472 55.674 56.100 0.076 0.000 1.158 15 R CB 0.600 30.956 30.300 0.095 0.000 1.046 15 R HN 0.252 nan 8.270 nan 0.000 0.493 16 L N 3.081 124.360 121.223 0.094 0.000 2.265 16 L HA 0.283 4.624 4.340 0.001 0.000 0.288 16 L C -1.073 175.894 176.870 0.162 0.000 1.058 16 L CA 0.058 54.963 54.840 0.107 0.000 0.809 16 L CB 0.452 42.551 42.059 0.067 0.000 1.179 16 L HN 0.396 nan 8.230 nan 0.000 0.429 17 F N 4.383 124.347 119.950 0.024 0.000 2.408 17 F HA 0.587 5.114 4.527 0.001 0.000 0.344 17 F C 0.281 176.118 175.800 0.062 0.000 1.112 17 F CA -0.229 57.797 58.000 0.043 0.000 1.096 17 F CB 1.189 40.206 39.000 0.027 0.000 1.129 17 F HN 0.679 nan 8.300 nan 0.000 0.486 18 T N 3.247 117.611 114.554 -0.317 0.000 2.824 18 T HA 0.851 5.202 4.350 0.001 0.000 0.280 18 T C -0.705 173.894 174.700 -0.168 0.000 0.995 18 T CA -0.706 61.360 62.100 -0.057 0.000 1.009 18 T CB 1.518 70.529 68.868 0.239 0.000 0.955 18 T HN 0.894 nan 8.240 nan 0.000 0.452 19 A N 3.336 126.182 122.820 0.043 0.000 2.393 19 A HA 0.778 5.099 4.320 0.001 0.000 0.306 19 A C -0.670 176.933 177.584 0.032 0.000 1.050 19 A CA -0.999 51.076 52.037 0.063 0.000 0.724 19 A CB 1.723 20.832 19.000 0.182 0.000 1.248 19 A HN 0.943 nan 8.150 nan 0.000 0.424 20 M N 2.567 122.096 119.600 -0.118 0.000 2.436 20 M HA 0.737 5.217 4.480 0.001 0.000 0.331 20 M C 0.152 176.493 176.300 0.067 0.000 1.135 20 M CA -0.546 54.609 55.300 -0.243 0.000 0.987 20 M CB 1.449 33.446 32.600 -1.006 0.000 1.687 20 M HN 1.174 nan 8.290 nan 0.000 0.445 21 A N 3.447 126.396 122.820 0.215 0.000 2.483 21 A HA 0.648 4.969 4.320 0.001 0.000 0.238 21 A C -0.372 177.283 177.584 0.118 0.000 1.070 21 A CA 0.208 52.412 52.037 0.278 0.000 0.770 21 A CB -0.528 18.684 19.000 0.353 0.000 1.008 21 A HN 1.412 nan 8.150 nan 0.000 0.497 22 A N 1.655 124.518 122.820 0.072 0.000 2.459 22 A HA 0.614 4.934 4.320 0.001 0.000 0.296 22 A C 0.107 177.686 177.584 -0.009 0.000 1.039 22 A CA -0.334 51.691 52.037 -0.020 0.000 0.698 22 A CB 0.672 19.645 19.000 -0.045 0.000 1.261 22 A HN 1.195 nan 8.150 nan 0.000 0.405 23 H N 0.760 119.825 119.070 -0.008 0.000 2.586 23 H HA 0.201 4.757 4.556 0.001 0.000 0.273 23 H C -0.089 175.232 175.328 -0.011 0.000 0.997 23 H CA 0.644 56.684 56.048 -0.013 0.000 1.177 23 H CB 0.193 29.944 29.762 -0.018 0.000 1.471 23 H HN 0.697 nan 8.280 nan 0.000 0.538 24 N N -0.675 117.897 118.700 -0.214 0.000 3.020 24 N HA 0.213 4.954 4.740 0.001 0.000 0.248 24 N C -2.767 172.673 175.510 -0.116 0.000 1.480 24 N CA -1.862 51.119 53.050 -0.116 0.000 0.874 24 N CB 1.445 39.878 38.487 -0.091 0.000 1.433 24 N HN -0.350 nan 8.380 nan 0.000 0.530 25 P HA -0.037 nan 4.420 nan 0.000 0.218 25 P C 1.375 178.643 177.300 -0.053 0.000 1.149 25 P CA 0.446 63.516 63.100 -0.049 0.000 0.817 25 P CB 0.223 31.905 31.700 -0.030 0.000 0.785 26 L N -0.465 120.719 121.223 -0.065 0.000 2.017 26 L HA -0.124 4.216 4.340 0.001 0.000 0.208 26 L C 2.136 178.964 176.870 -0.070 0.000 1.073 26 L CA 1.887 56.694 54.840 -0.054 0.000 0.745 26 L CB -1.210 40.819 42.059 -0.050 0.000 0.894 26 L HN -0.196 nan 8.230 nan 0.000 0.432 27 V N 0.226 120.060 119.914 -0.134 0.000 2.392 27 V HA -0.308 3.812 4.120 0.001 0.000 0.249 27 V C 2.811 178.857 176.094 -0.079 0.000 1.059 27 V CA 1.643 63.856 62.300 -0.145 0.000 1.051 27 V CB -1.343 30.278 31.823 -0.337 0.000 0.658 27 V HN 0.631 nan 8.190 nan 0.000 0.455 28 A N -0.351 122.425 122.820 -0.072 0.000 1.933 28 A HA -0.269 4.051 4.320 0.001 0.000 0.218 28 A C 2.335 179.926 177.584 0.011 0.000 1.175 28 A CA 2.174 54.199 52.037 -0.020 0.000 0.628 28 A CB -0.464 18.528 19.000 -0.013 0.000 0.814 28 A HN 0.539 nan 8.150 nan 0.000 0.444 29 K N -0.272 120.129 120.400 0.002 0.000 2.057 29 K HA -0.055 4.265 4.320 0.001 0.000 0.207 29 K C 1.852 178.468 176.600 0.028 0.000 1.049 29 K CA 1.327 57.624 56.287 0.016 0.000 0.931 29 K CB -0.318 32.185 32.500 0.005 0.000 0.714 29 K HN 0.474 nan 8.250 nan 0.000 0.440 30 L N 0.423 121.658 121.223 0.019 0.000 2.083 30 L HA -0.174 4.167 4.340 0.001 0.000 0.209 30 L C 2.611 179.530 176.870 0.082 0.000 1.083 30 L CA 1.209 56.070 54.840 0.035 0.000 0.752 30 L CB -0.570 41.501 42.059 0.020 0.000 0.899 30 L HN 0.297 nan 8.230 nan 0.000 0.433 31 A N -0.156 122.720 122.820 0.094 0.000 1.902 31 A HA -0.268 4.052 4.320 0.001 0.000 0.217 31 A C 2.283 180.015 177.584 0.248 0.000 1.181 31 A CA 1.921 54.081 52.037 0.205 0.000 0.623 31 A CB -0.514 18.533 19.000 0.078 0.000 0.818 31 A HN 0.488 nan 8.150 nan 0.000 0.443 32 E N -0.333 119.947 120.200 0.134 0.000 2.051 32 E HA -0.257 4.093 4.350 0.001 0.000 0.192 32 E C 2.164 178.804 176.600 0.066 0.000 0.991 32 E CA 1.418 57.879 56.400 0.102 0.000 0.799 32 E CB -0.195 29.547 29.700 0.070 0.000 0.748 32 E HN 0.751 nan 8.360 nan 0.000 0.449 33 Q N -0.337 119.494 119.800 0.053 0.000 2.170 33 Q HA -0.119 4.222 4.340 0.001 0.000 0.203 33 Q C 2.079 178.084 176.000 0.007 0.000 0.976 33 Q CA 1.145 56.963 55.803 0.025 0.000 0.858 33 Q CB -0.074 28.677 28.738 0.022 0.000 0.907 33 Q HN 0.332 nan 8.270 nan 0.000 0.433 34 A N -0.090 122.749 122.820 0.031 0.000 2.119 34 A HA 0.120 4.440 4.320 0.001 0.000 0.217 34 A C 1.621 179.101 177.584 -0.174 0.000 1.153 34 A CA 1.252 53.267 52.037 -0.035 0.000 0.692 34 A CB -0.232 18.802 19.000 0.057 0.000 0.799 34 A HN 0.501 nan 8.150 nan 0.000 0.458 35 G N -2.814 105.911 108.800 -0.125 0.000 2.184 35 G HA2 -0.169 3.792 3.960 0.001 0.000 0.206 35 G HA3 -0.169 3.792 3.960 0.001 0.000 0.206 35 G C 0.037 174.784 174.900 -0.256 0.000 0.995 35 G CA -0.160 44.825 45.100 -0.192 0.000 0.651 35 G HN 0.270 nan 8.290 nan 0.000 0.511 36 F N 0.831 120.736 119.950 -0.074 0.000 2.539 36 F HA 0.450 4.977 4.527 0.000 0.000 0.340 36 F C 1.975 177.659 175.800 -0.193 0.000 1.185 36 F CA 1.276 59.207 58.000 -0.116 0.000 1.333 36 F CB 0.743 39.699 39.000 -0.073 0.000 1.152 36 F HN 0.001 nan 8.300 nan 0.000 0.602 37 G N 0.567 109.238 108.800 -0.216 0.000 2.403 37 G HA2 0.338 4.298 3.960 0.001 0.000 0.216 37 G HA3 0.338 4.298 3.960 0.001 0.000 0.216 37 G C 0.488 175.129 174.900 -0.431 0.000 1.154 37 G CA 0.724 45.467 45.100 -0.594 0.000 0.784 37 G HN 0.969 nan 8.290 nan 0.000 0.538 38 G N -1.179 107.438 108.800 -0.305 0.000 2.682 38 G HA2 0.504 4.464 3.960 0.001 0.000 0.290 38 G HA3 0.504 4.464 3.960 0.001 0.000 0.290 38 G C -1.592 173.409 174.900 0.169 0.000 1.425 38 G CA -0.688 44.518 45.100 0.176 0.000 0.807 38 G HN -0.028 nan 8.290 nan 0.000 0.482 39 I N 0.508 121.206 120.570 0.215 0.000 2.460 39 I HA 0.379 4.550 4.170 0.001 0.000 0.298 39 I C -0.603 175.690 176.117 0.294 0.000 0.989 39 I CA -1.082 60.328 61.300 0.184 0.000 1.173 39 I CB 1.773 39.851 38.000 0.131 0.000 1.338 39 I HN 0.671 nan 8.210 nan 0.000 0.456 40 W N 6.224 127.559 121.300 0.059 0.000 2.294 40 W HA 0.534 5.194 4.660 0.000 0.000 0.314 40 W C -0.233 176.342 176.519 0.094 0.000 1.044 40 W CA -1.025 56.366 57.345 0.076 0.000 1.284 40 W CB 1.724 31.221 29.460 0.060 0.000 1.231 40 W HN 0.685 nan 8.180 nan 0.000 0.419 41 G N 3.736 112.462 108.800 -0.123 0.000 3.101 41 G HA2 0.070 4.030 3.960 0.001 0.000 0.272 41 G HA3 0.070 4.030 3.960 0.001 0.000 0.272 41 G C 0.054 174.646 174.900 -0.513 0.000 0.801 41 G CA -0.289 44.675 45.100 -0.226 0.000 1.978 41 G HN 0.456 nan 8.290 nan 0.000 0.591 42 S N 0.913 116.138 115.700 -0.792 0.000 2.525 42 S HA 0.276 4.746 4.470 0.001 0.000 0.285 42 S C 1.825 176.280 174.600 -0.242 0.000 1.283 42 S CA 0.197 57.897 58.200 -0.834 0.000 1.072 42 S CB 0.805 63.746 63.200 -0.432 0.000 0.867 42 S HN 0.499 nan 8.310 nan 0.000 0.492 43 G N 4.288 112.952 108.800 -0.225 0.000 2.421 43 G HA2 -0.104 3.856 3.960 0.001 0.000 0.217 43 G HA3 -0.104 3.856 3.960 0.001 0.000 0.217 43 G C 0.997 175.898 174.900 0.002 0.000 1.143 43 G CA 0.384 45.424 45.100 -0.100 0.000 0.784 43 G HN 0.772 nan 8.290 nan 0.000 0.541 44 F N 1.586 121.489 119.950 -0.077 0.000 2.102 44 F HA 0.011 4.539 4.527 0.000 0.000 0.298 44 F C 2.597 178.387 175.800 -0.017 0.000 1.105 44 F CA 1.857 59.841 58.000 -0.028 0.000 1.239 44 F CB -0.015 38.985 39.000 -0.001 0.000 0.991 44 F HN 0.177 nan 8.300 nan 0.000 0.474 45 E N 0.058 120.268 120.200 0.017 0.000 2.106 45 E HA -0.210 4.140 4.350 0.001 0.000 0.192 45 E C 2.141 178.687 176.600 -0.090 0.000 0.984 45 E CA 1.254 57.604 56.400 -0.084 0.000 0.806 45 E CB -0.429 29.330 29.700 0.099 0.000 0.750 45 E HN 0.389 nan 8.360 nan 0.000 0.458 46 L N 1.319 122.549 121.223 0.011 0.000 2.027 46 L HA -0.171 4.170 4.340 0.001 0.000 0.206 46 L C 2.511 179.443 176.870 0.103 0.000 1.074 46 L CA 2.101 57.005 54.840 0.107 0.000 0.745 46 L CB -0.618 41.538 42.059 0.162 0.000 0.898 46 L HN 0.057 nan 8.230 nan 0.000 0.433 47 S N -0.598 115.094 115.700 -0.013 0.000 2.382 47 S HA -0.148 4.322 4.470 0.001 0.000 0.228 47 S C 2.125 176.669 174.600 -0.093 0.000 1.027 47 S CA 0.888 59.069 58.200 -0.030 0.000 0.991 47 S CB -1.013 62.143 63.200 -0.074 0.000 0.823 47 S HN 0.485 nan 8.310 nan 0.000 0.469 48 A N 2.446 125.087 122.820 -0.298 0.000 1.902 48 A HA -0.041 4.279 4.320 0.001 0.000 0.217 48 A C 2.553 180.011 177.584 -0.210 0.000 1.181 48 A CA 2.113 53.941 52.037 -0.349 0.000 0.623 48 A CB -1.373 17.268 19.000 -0.598 0.000 0.818 48 A HN 0.894 nan 8.150 nan 0.000 0.443 49 S N -1.878 113.709 115.700 -0.188 0.000 2.442 49 S HA -0.155 4.315 4.470 0.001 0.000 0.236 49 S C 1.543 176.024 174.600 -0.198 0.000 1.007 49 S CA 1.317 59.398 58.200 -0.198 0.000 0.965 49 S CB -0.670 62.439 63.200 -0.151 0.000 0.773 49 S HN 0.567 nan 8.310 nan 0.000 0.504 50 Y N 1.488 121.733 120.300 -0.091 0.000 2.466 50 Y HA 0.530 5.081 4.550 0.001 0.000 0.272 50 Y C 1.534 177.399 175.900 -0.058 0.000 1.169 50 Y CA -0.233 57.834 58.100 -0.056 0.000 1.285 50 Y CB -0.153 38.281 38.460 -0.042 0.000 1.078 50 Y HN 0.401 nan 8.280 nan 0.000 0.523 51 A N 0.196 123.026 122.820 0.016 0.000 2.822 51 A HA -0.155 4.165 4.320 0.001 0.000 0.287 51 A C -0.021 177.573 177.584 0.016 0.000 1.479 51 A CA 0.851 52.883 52.037 -0.008 0.000 0.779 51 A CB -2.439 16.555 19.000 -0.009 0.000 1.022 51 A HN 0.466 nan 8.150 nan 0.000 0.532 52 V N -4.186 115.739 119.914 0.019 0.000 2.914 52 V HA 0.909 5.029 4.120 0.001 0.000 0.314 52 V C -2.504 173.581 176.094 -0.015 0.000 1.084 52 V CA -2.540 59.768 62.300 0.014 0.000 0.963 52 V CB 1.727 33.567 31.823 0.027 0.000 1.025 52 V HN 0.179 nan 8.190 nan 0.000 0.432 53 P HA 0.178 nan 4.420 nan 0.000 0.269 53 P C -0.718 176.590 177.300 0.015 0.000 1.215 53 P CA 0.179 63.287 63.100 0.013 0.000 0.780 53 P CB 0.289 32.011 31.700 0.036 0.000 0.898 54 D N 1.657 122.084 120.400 0.045 0.000 2.608 54 D HA 0.298 4.938 4.640 0.001 0.000 0.224 54 D C -0.294 176.048 176.300 0.071 0.000 1.123 54 D CA -0.099 53.941 54.000 0.067 0.000 1.030 54 D CB -1.128 39.797 40.800 0.209 0.000 1.093 54 D HN 0.265 nan 8.370 nan 0.000 0.497 55 A N 3.022 125.874 122.820 0.054 0.000 3.045 55 A HA 0.238 4.558 4.320 0.001 0.000 0.244 55 A C 0.414 178.059 177.584 0.102 0.000 0.917 55 A CA -0.599 51.488 52.037 0.083 0.000 1.075 55 A CB -0.223 18.831 19.000 0.091 0.000 1.202 55 A HN 0.361 nan 8.150 nan 0.000 0.486 56 N N -0.056 118.661 118.700 0.028 0.000 2.740 56 N HA -0.176 4.564 4.740 0.001 0.000 0.248 56 N C 0.685 176.226 175.510 0.050 0.000 1.062 56 N CA 1.269 54.312 53.050 -0.012 0.000 0.704 56 N CB -1.042 37.350 38.487 -0.157 0.000 0.968 56 N HN 0.712 nan 8.380 nan 0.000 0.547 57 I N -0.193 120.397 120.570 0.033 0.000 2.628 57 I HA 0.017 4.187 4.170 0.001 0.000 0.255 57 I C 1.314 177.420 176.117 -0.018 0.000 1.119 57 I CA 0.393 61.708 61.300 0.024 0.000 1.448 57 I CB 0.122 38.134 38.000 0.019 0.000 1.133 57 I HN 0.089 nan 8.210 nan 0.000 0.438 58 L N 1.086 122.280 121.223 -0.049 0.000 2.461 58 L HA 0.039 4.379 4.340 0.001 0.000 0.272 58 L C 0.854 177.680 176.870 -0.073 0.000 1.197 58 L CA 0.105 54.879 54.840 -0.111 0.000 0.836 58 L CB 0.640 42.609 42.059 -0.150 0.000 1.105 58 L HN 0.154 nan 8.230 nan 0.000 0.477 59 S N 2.463 118.098 115.700 -0.109 0.000 2.579 59 S HA -0.008 4.462 4.470 0.001 0.000 0.275 59 S C 1.079 175.597 174.600 -0.136 0.000 1.345 59 S CA -0.554 57.581 58.200 -0.108 0.000 1.031 59 S CB 0.694 63.823 63.200 -0.118 0.000 0.892 59 S HN 0.699 nan 8.310 nan 0.000 0.529 60 M N 3.941 123.388 119.600 -0.256 0.000 2.159 60 M HA -0.094 4.386 4.480 0.001 0.000 0.263 60 M C 2.053 178.193 176.300 -0.266 0.000 1.063 60 M CA 2.665 57.657 55.300 -0.514 0.000 1.110 60 M CB -1.509 30.494 32.600 -0.995 0.000 1.374 60 M HN 0.883 nan 8.290 nan 0.000 0.411 61 S N -1.022 114.548 115.700 -0.216 0.000 2.423 61 S HA -0.099 4.371 4.470 0.001 0.000 0.231 61 S C 1.718 176.244 174.600 -0.124 0.000 1.014 61 S CA 1.673 59.771 58.200 -0.170 0.000 0.965 61 S CB -1.029 62.085 63.200 -0.144 0.000 0.785 61 S HN 0.553 nan 8.310 nan 0.000 0.495 62 T N 1.284 115.771 114.554 -0.111 0.000 2.746 62 T HA -0.120 4.230 4.350 0.001 0.000 0.267 62 T C 1.709 176.386 174.700 -0.038 0.000 1.039 62 T CA 1.517 63.555 62.100 -0.104 0.000 1.142 62 T CB -0.607 68.137 68.868 -0.206 0.000 0.866 62 T HN 0.653 nan 8.240 nan 0.000 0.444 63 H N 0.609 119.631 119.070 -0.080 0.000 2.363 63 H HA 0.028 4.584 4.556 0.000 0.000 0.301 63 H C 2.366 177.692 175.328 -0.004 0.000 1.074 63 H CA 1.240 57.291 56.048 0.005 0.000 1.354 63 H CB -0.288 29.536 29.762 0.104 0.000 1.397 63 H HN 0.257 nan 8.280 nan 0.000 0.516 64 L N 1.592 122.779 121.223 -0.060 0.000 2.046 64 L HA -0.128 4.212 4.340 0.001 0.000 0.208 64 L C 2.156 178.859 176.870 -0.278 0.000 1.077 64 L CA 1.718 56.341 54.840 -0.361 0.000 0.747 64 L CB -0.502 41.243 42.059 -0.524 0.000 0.896 64 L HN 0.118 nan 8.230 nan 0.000 0.432 65 E N -0.706 119.384 120.200 -0.183 0.000 2.150 65 E HA -0.219 4.131 4.350 0.001 0.000 0.193 65 E C 2.106 178.639 176.600 -0.111 0.000 0.985 65 E CA 1.343 57.663 56.400 -0.133 0.000 0.814 65 E CB -0.441 29.202 29.700 -0.094 0.000 0.752 65 E HN 0.505 nan 8.360 nan 0.000 0.466 66 M N 0.123 119.651 119.600 -0.120 0.000 2.175 66 M HA -0.072 4.409 4.480 0.001 0.000 0.264 66 M C 1.813 178.031 176.300 -0.137 0.000 1.063 66 M CA 1.216 56.453 55.300 -0.105 0.000 1.119 66 M CB -0.157 32.387 32.600 -0.094 0.000 1.377 66 M HN -0.054 nan 8.290 nan 0.000 0.415 67 M N -0.667 118.811 119.600 -0.203 0.000 2.117 67 M HA -0.144 4.336 4.480 0.001 0.000 0.262 67 M C 2.324 178.581 176.300 -0.072 0.000 1.065 67 M CA 1.633 56.854 55.300 -0.132 0.000 1.114 67 M CB -1.444 31.107 32.600 -0.081 0.000 1.361 67 M HN 0.372 nan 8.290 nan 0.000 0.408 68 R N 0.092 120.533 120.500 -0.098 0.000 2.083 68 R HA -0.115 4.226 4.340 0.001 0.000 0.237 68 R C 2.161 178.435 176.300 -0.044 0.000 1.137 68 R CA 1.777 57.836 56.100 -0.068 0.000 0.951 68 R CB -0.188 30.058 30.300 -0.089 0.000 0.851 68 R HN 0.346 nan 8.270 nan 0.000 0.434 69 A N 0.874 123.664 122.820 -0.049 0.000 1.898 69 A HA -0.122 4.198 4.320 0.001 0.000 0.216 69 A C 2.143 179.713 177.584 -0.023 0.000 1.181 69 A CA 1.246 53.264 52.037 -0.033 0.000 0.620 69 A CB -0.437 18.544 19.000 -0.032 0.000 0.819 69 A HN 0.338 nan 8.150 nan 0.000 0.442 70 I N -0.283 120.271 120.570 -0.028 0.000 2.179 70 I HA -0.273 3.898 4.170 0.001 0.000 0.242 70 I C 2.926 179.048 176.117 0.009 0.000 1.088 70 I CA 1.132 62.424 61.300 -0.013 0.000 1.357 70 I CB -0.334 37.655 38.000 -0.018 0.000 1.051 70 I HN 0.356 nan 8.210 nan 0.000 0.409 71 A N 0.505 123.334 122.820 0.014 0.000 2.015 71 A HA -0.172 4.148 4.320 0.001 0.000 0.219 71 A C 2.349 179.948 177.584 0.025 0.000 1.163 71 A CA 1.833 53.891 52.037 0.034 0.000 0.646 71 A CB -0.622 18.405 19.000 0.044 0.000 0.806 71 A HN 0.537 nan 8.150 nan 0.000 0.448 72 S N -1.963 113.743 115.700 0.010 0.000 2.603 72 S HA 0.016 4.486 4.470 0.001 0.000 0.220 72 S C 1.333 175.939 174.600 0.010 0.000 0.967 72 S CA 1.171 59.376 58.200 0.008 0.000 0.920 72 S CB -0.254 62.944 63.200 -0.003 0.000 0.773 72 S HN 0.406 nan 8.310 nan 0.000 0.529 73 T N 1.673 116.233 114.554 0.011 0.000 3.042 73 T HA 0.286 4.636 4.350 0.001 0.000 0.245 73 T C 0.726 175.439 174.700 0.021 0.000 1.029 73 T CA 0.595 62.702 62.100 0.012 0.000 1.120 73 T CB 0.233 69.103 68.868 0.004 0.000 0.917 73 T HN 0.505 nan 8.240 nan 0.000 0.467 74 V N 0.791 120.723 119.914 0.031 0.000 2.966 74 V HA 0.738 4.858 4.120 0.001 0.000 0.317 74 V C 0.869 176.994 176.094 0.052 0.000 1.070 74 V CA -0.369 61.957 62.300 0.043 0.000 1.008 74 V CB 1.809 33.664 31.823 0.055 0.000 1.070 74 V HN 0.228 nan 8.190 nan 0.000 0.457 75 S N 1.688 117.423 115.700 0.057 0.000 2.539 75 S HA 0.336 4.806 4.470 0.001 0.000 0.221 75 S C 0.502 175.150 174.600 0.081 0.000 0.987 75 S CA 0.085 58.322 58.200 0.061 0.000 0.929 75 S CB -0.775 62.455 63.200 0.051 0.000 0.832 75 S HN 0.955 nan 8.310 nan 0.000 0.492 76 I N -1.294 119.335 120.570 0.098 0.000 2.783 76 I HA 0.661 4.831 4.170 0.001 0.000 0.312 76 I C -3.055 173.160 176.117 0.163 0.000 0.988 76 I CA -3.138 58.245 61.300 0.137 0.000 1.182 76 I CB 0.429 38.513 38.000 0.141 0.000 1.368 76 I HN -0.239 nan 8.210 nan 0.000 0.511 77 P HA 0.150 nan 4.420 nan 0.000 0.268 77 P C -0.959 176.468 177.300 0.213 0.000 1.205 77 P CA -0.160 63.057 63.100 0.196 0.000 0.771 77 P CB 0.585 32.392 31.700 0.179 0.000 0.858 78 L N 4.293 125.614 121.223 0.164 0.000 2.313 78 L HA 0.496 4.836 4.340 0.001 0.000 0.283 78 L C -1.015 175.959 176.870 0.174 0.000 1.013 78 L CA -0.286 54.657 54.840 0.172 0.000 0.816 78 L CB 0.647 42.789 42.059 0.137 0.000 1.236 78 L HN 0.237 nan 8.230 nan 0.000 0.419 79 I N 5.555 126.268 120.570 0.238 0.000 2.330 79 I HA 0.527 4.697 4.170 0.001 0.000 0.289 79 I C 0.132 176.437 176.117 0.314 0.000 1.001 79 I CA -0.580 60.878 61.300 0.263 0.000 1.193 79 I CB 1.533 39.744 38.000 0.351 0.000 1.345 79 I HN 0.808 nan 8.210 nan 0.000 0.461 80 A N 4.789 127.740 122.820 0.219 0.000 2.301 80 A HA 0.307 4.628 4.320 0.001 0.000 0.298 80 A C -0.413 177.219 177.584 0.079 0.000 1.185 80 A CA -0.473 51.667 52.037 0.172 0.000 0.830 80 A CB 0.538 19.695 19.000 0.263 0.000 1.112 80 A HN 0.679 nan 8.150 nan 0.000 0.508 81 D N 2.627 122.952 120.400 -0.125 0.000 2.339 81 D HA 0.265 4.906 4.640 0.001 0.000 0.241 81 D C 0.579 176.696 176.300 -0.304 0.000 1.183 81 D CA -0.253 53.598 54.000 -0.249 0.000 0.859 81 D CB 0.363 40.771 40.800 -0.654 0.000 1.067 81 D HN 0.461 nan 8.370 nan 0.000 0.484 82 I N -0.401 119.999 120.570 -0.283 0.000 3.877 82 I HA 0.266 4.436 4.170 0.001 0.000 0.332 82 I C 0.054 175.795 176.117 -0.627 0.000 1.525 82 I CA -0.635 60.403 61.300 -0.437 0.000 1.146 82 I CB -0.034 37.725 38.000 -0.401 0.000 1.137 82 I HN 0.081 nan 8.210 nan 0.000 0.424 83 D N 2.368 122.512 120.400 -0.427 0.000 3.771 83 D HA -0.306 4.334 4.640 0.001 0.000 0.145 83 D C 1.303 177.409 176.300 -0.324 0.000 0.892 83 D CA 3.011 56.780 54.000 -0.385 0.000 1.080 83 D CB -0.885 39.594 40.800 -0.535 0.000 0.498 83 D HN 0.538 nan 8.370 nan 0.000 0.499 84 T N -1.918 112.411 114.554 -0.375 0.000 3.188 84 T HA 0.462 4.812 4.350 0.001 0.000 0.250 84 T C 1.304 175.887 174.700 -0.194 0.000 1.077 84 T CA 1.026 63.020 62.100 -0.175 0.000 0.967 84 T CB 0.171 69.008 68.868 -0.052 0.000 1.006 84 T HN 1.335 nan 8.240 nan 0.000 0.552 85 G N 1.209 109.752 108.800 -0.427 0.000 2.159 85 G HA2 -0.215 3.745 3.960 0.001 0.000 0.227 85 G HA3 -0.215 3.745 3.960 0.001 0.000 0.227 85 G C 0.338 175.166 174.900 -0.120 0.000 0.986 85 G CA -0.367 44.585 45.100 -0.246 0.000 0.651 85 G HN 0.603 nan 8.290 nan 0.000 0.523 86 F N -1.676 118.212 119.950 -0.104 0.000 3.093 86 F HA 0.019 4.546 4.527 0.000 0.000 0.287 86 F C 1.607 177.396 175.800 -0.018 0.000 0.882 86 F CA 2.093 60.017 58.000 -0.127 0.000 1.063 86 F CB -1.406 37.556 39.000 -0.065 0.000 1.097 86 F HN 1.777 nan 8.300 nan 0.000 0.604 87 G N -0.870 107.998 108.800 0.114 0.000 2.347 87 G HA2 0.308 4.268 3.960 0.001 0.000 0.224 87 G HA3 0.308 4.268 3.960 0.001 0.000 0.224 87 G C -0.579 174.403 174.900 0.137 0.000 1.318 87 G CA -0.310 44.895 45.100 0.175 0.000 1.016 87 G HN 0.583 nan 8.290 nan 0.000 0.469 88 N N -0.072 118.702 118.700 0.123 0.000 2.593 88 N HA 0.666 5.406 4.740 0.001 0.000 0.304 88 N C 1.709 177.265 175.510 0.077 0.000 1.296 88 N CA 0.766 53.872 53.050 0.092 0.000 0.950 88 N CB 0.196 38.733 38.487 0.083 0.000 1.127 88 N HN 1.330 nan 8.380 nan 0.000 0.587 89 A N -0.382 122.467 122.820 0.049 0.000 1.978 89 A HA -0.086 4.234 4.320 0.001 0.000 0.220 89 A C 2.092 179.736 177.584 0.100 0.000 1.170 89 A CA 1.850 53.910 52.037 0.038 0.000 0.636 89 A CB -1.217 17.784 19.000 0.003 0.000 0.810 89 A HN 0.411 nan 8.150 nan 0.000 0.448 90 V N 1.034 121.019 119.914 0.119 0.000 2.295 90 V HA -0.278 3.842 4.120 0.001 0.000 0.246 90 V C 2.291 178.576 176.094 0.317 0.000 1.049 90 V CA 2.087 64.509 62.300 0.202 0.000 1.024 90 V CB -0.932 30.993 31.823 0.170 0.000 0.648 90 V HN 0.596 nan 8.190 nan 0.000 0.447 91 N N 0.343 119.180 118.700 0.228 0.000 2.120 91 N HA -0.141 4.599 4.740 0.001 0.000 0.188 91 N C 1.865 177.529 175.510 0.256 0.000 1.024 91 N CA 1.586 54.782 53.050 0.243 0.000 0.852 91 N CB -0.355 38.248 38.487 0.193 0.000 1.003 91 N HN 0.369 nan 8.380 nan 0.000 0.424 92 V N 1.150 121.173 119.914 0.183 0.000 2.332 92 V HA -0.255 3.865 4.120 0.001 0.000 0.248 92 V C 2.237 178.404 176.094 0.121 0.000 1.055 92 V CA 1.808 64.185 62.300 0.129 0.000 1.038 92 V CB -0.775 31.071 31.823 0.039 0.000 0.651 92 V HN 0.358 nan 8.190 nan 0.000 0.450 93 H N -1.240 117.858 119.070 0.046 0.000 2.387 93 H HA -0.187 4.369 4.556 0.001 0.000 0.299 93 H C 2.005 177.262 175.328 -0.118 0.000 1.099 93 H CA 2.127 58.140 56.048 -0.059 0.000 1.315 93 H CB -0.139 29.550 29.762 -0.122 0.000 1.380 93 H HN 0.535 nan 8.280 nan 0.000 0.513 94 Y N -1.805 118.552 120.300 0.095 0.000 2.475 94 Y HA -0.010 4.540 4.550 0.001 0.000 0.289 94 Y C 2.401 178.318 175.900 0.028 0.000 1.121 94 Y CA 0.624 58.752 58.100 0.047 0.000 1.257 94 Y CB 0.332 38.837 38.460 0.074 0.000 1.026 94 Y HN 0.091 nan 8.280 nan 0.000 0.555 95 V N -1.621 118.422 119.914 0.214 0.000 2.599 95 V HA -0.155 3.965 4.120 0.001 0.000 0.245 95 V C 2.048 178.293 176.094 0.251 0.000 1.046 95 V CA 0.940 63.386 62.300 0.243 0.000 1.065 95 V CB -0.224 31.802 31.823 0.338 0.000 0.703 95 V HN 0.143 nan 8.190 nan 0.000 0.464 96 V N 0.758 120.746 119.914 0.124 0.000 2.332 96 V HA -0.163 3.957 4.120 0.001 0.000 0.248 96 V C -0.031 176.032 176.094 -0.052 0.000 1.055 96 V CA 2.539 64.880 62.300 0.068 0.000 1.038 96 V CB -1.709 30.098 31.823 -0.027 0.000 0.651 96 V HN 0.503 nan 8.190 nan 0.000 0.450 97 P HA -0.158 nan 4.420 nan 0.000 0.218 97 P C 1.708 178.946 177.300 -0.104 0.000 1.149 97 P CA 1.302 64.294 63.100 -0.179 0.000 0.817 97 P CB -0.030 31.561 31.700 -0.181 0.000 0.785 98 Q N -2.188 117.593 119.800 -0.032 0.000 2.123 98 Q HA -0.144 4.196 4.340 0.001 0.000 0.199 98 Q C 1.862 177.791 176.000 -0.119 0.000 0.966 98 Q CA 1.226 56.981 55.803 -0.079 0.000 0.845 98 Q CB -0.499 28.181 28.738 -0.096 0.000 0.907 98 Q HN 0.351 nan 8.270 nan 0.000 0.439 99 Y N 0.906 121.202 120.300 -0.007 0.000 2.242 99 Y HA -0.190 4.360 4.550 0.000 0.000 0.291 99 Y C 2.344 178.275 175.900 0.051 0.000 1.137 99 Y CA 1.380 59.520 58.100 0.066 0.000 1.181 99 Y CB 0.095 38.661 38.460 0.177 0.000 0.989 99 Y HN 0.172 nan 8.280 nan 0.000 0.527 100 E N 0.045 120.254 120.200 0.015 0.000 2.072 100 E HA -0.202 4.148 4.350 0.001 0.000 0.191 100 E C 2.282 178.852 176.600 -0.049 0.000 0.985 100 E CA 0.999 57.308 56.400 -0.151 0.000 0.801 100 E CB -0.182 29.149 29.700 -0.614 0.000 0.750 100 E HN 0.398 nan 8.360 nan 0.000 0.452 101 A N 0.852 123.625 122.820 -0.078 0.000 2.015 101 A HA 0.009 4.330 4.320 0.001 0.000 0.219 101 A C 2.246 179.805 177.584 -0.041 0.000 1.163 101 A CA 1.345 53.346 52.037 -0.060 0.000 0.646 101 A CB -0.464 18.492 19.000 -0.074 0.000 0.806 101 A HN 0.378 nan 8.150 nan 0.000 0.448 102 A N -1.880 120.911 122.820 -0.048 0.000 2.209 102 A HA 0.376 4.696 4.320 0.001 0.000 0.212 102 A C 1.823 179.412 177.584 0.008 0.000 1.158 102 A CA 1.414 53.419 52.037 -0.055 0.000 0.742 102 A CB -0.738 18.180 19.000 -0.137 0.000 0.790 102 A HN 1.792 nan 8.150 nan 0.000 0.472 103 G N -2.509 106.326 108.800 0.058 0.000 2.184 103 G HA2 0.151 4.111 3.960 0.001 0.000 0.206 103 G HA3 0.151 4.111 3.960 0.001 0.000 0.206 103 G C 0.418 175.409 174.900 0.152 0.000 0.995 103 G CA 0.116 45.269 45.100 0.089 0.000 0.651 103 G HN 1.524 nan 8.290 nan 0.000 0.511 104 A N 0.393 123.347 122.820 0.224 0.000 2.462 104 A HA 0.704 5.024 4.320 0.001 0.000 0.243 104 A C 1.396 179.177 177.584 0.329 0.000 1.076 104 A CA 1.232 53.437 52.037 0.279 0.000 0.773 104 A CB 0.593 19.827 19.000 0.390 0.000 1.010 104 A HN 0.846 nan 8.150 nan 0.000 0.493 105 S N 0.201 115.990 115.700 0.149 0.000 2.524 105 S HA 0.461 4.932 4.470 0.001 0.000 0.216 105 S C 0.585 174.935 174.600 -0.417 0.000 0.987 105 S CA 0.651 58.861 58.200 0.017 0.000 0.909 105 S CB -0.061 63.144 63.200 0.007 0.000 0.781 105 S HN 1.330 nan 8.310 nan 0.000 0.521 106 A N 1.014 123.587 122.820 -0.412 0.000 2.612 106 A HA 0.719 5.039 4.320 0.001 0.000 0.293 106 A C -1.628 175.791 177.584 -0.274 0.000 1.075 106 A CA -0.918 50.737 52.037 -0.638 0.000 0.680 106 A CB 0.798 19.605 19.000 -0.321 0.000 1.279 106 A HN 0.262 nan 8.150 nan 0.000 0.411 107 I N -1.803 118.627 120.570 -0.233 0.000 2.785 107 I HA 0.855 5.025 4.170 0.001 0.000 0.302 107 I C -0.854 175.265 176.117 0.003 0.000 1.069 107 I CA -1.072 60.216 61.300 -0.019 0.000 1.045 107 I CB 2.007 40.033 38.000 0.043 0.000 1.236 107 I HN 0.277 nan 8.210 nan 0.000 0.429 108 V N 5.398 125.355 119.914 0.071 0.000 2.409 108 V HA 0.587 4.707 4.120 0.001 0.000 0.291 108 V C -0.281 175.838 176.094 0.041 0.000 1.020 108 V CA -0.395 61.961 62.300 0.092 0.000 0.848 108 V CB 1.465 33.427 31.823 0.232 0.000 0.990 108 V HN 0.871 nan 8.190 nan 0.000 0.430 109 M N 5.309 124.939 119.600 0.050 0.000 2.326 109 M HA 0.570 5.051 4.480 0.001 0.000 0.306 109 M C -0.516 175.883 176.300 0.165 0.000 1.054 109 M CA -0.394 54.947 55.300 0.069 0.000 0.922 109 M CB 1.991 34.629 32.600 0.063 0.000 1.632 109 M HN 0.879 nan 8.290 nan 0.000 0.436 110 E N 2.539 122.766 120.200 0.044 0.000 2.222 110 E HA 0.305 4.655 4.350 0.001 0.000 0.267 110 E C -0.948 175.410 176.600 -0.404 0.000 0.963 110 E CA -0.750 55.562 56.400 -0.146 0.000 0.837 110 E CB 1.319 30.944 29.700 -0.124 0.000 1.183 110 E HN 0.721 nan 8.360 nan 0.000 0.403 111 D N 1.217 121.132 120.400 -0.807 0.000 2.370 111 D HA 0.066 4.706 4.640 0.001 0.000 0.230 111 D C -0.261 175.852 176.300 -0.311 0.000 1.143 111 D CA -0.226 53.192 54.000 -0.970 0.000 0.834 111 D CB -0.035 40.086 40.800 -1.132 0.000 0.944 111 D HN 0.196 nan 8.370 nan 0.000 0.504 112 K N 0.543 120.842 120.400 -0.168 0.000 2.202 112 K HA 0.232 4.553 4.320 0.001 0.000 0.264 112 K C 0.685 177.297 176.600 0.019 0.000 1.010 112 K CA -0.279 55.976 56.287 -0.054 0.000 0.940 112 K CB 0.775 33.260 32.500 -0.025 0.000 0.983 112 K HN 0.219 nan 8.250 nan 0.000 0.475 113 T N -0.814 113.762 114.554 0.037 0.000 2.898 113 T HA 0.324 4.675 4.350 0.001 0.000 0.301 113 T C -0.437 174.337 174.700 0.124 0.000 1.049 113 T CA -0.523 61.617 62.100 0.067 0.000 1.095 113 T CB 0.355 69.240 68.868 0.027 0.000 0.976 113 T HN 0.420 nan 8.240 nan 0.000 0.539 114 F N 3.385 123.335 119.950 0.001 0.000 2.561 114 F HA 0.632 5.159 4.527 0.000 0.000 0.313 114 F C -2.515 173.292 175.800 0.010 0.000 1.126 114 F CA -2.084 55.914 58.000 -0.003 0.000 0.918 114 F CB 1.453 40.445 39.000 -0.013 0.000 1.199 114 F HN 0.661 nan 8.300 nan 0.000 0.444 115 P HA 0.290 nan 4.420 nan 0.000 0.284 115 P C -1.375 175.722 177.300 -0.338 0.000 1.287 115 P CA -0.810 61.628 63.100 -1.102 0.000 0.824 115 P CB 1.340 32.324 31.700 -1.193 0.000 1.180 116 K N 0.767 121.076 120.400 -0.152 0.000 2.485 116 K HA 0.016 4.336 4.320 0.001 0.000 0.277 116 K C -0.016 176.534 176.600 -0.084 0.000 0.990 116 K CA 0.179 56.428 56.287 -0.064 0.000 0.994 116 K CB 0.184 32.677 32.500 -0.010 0.000 0.906 116 K HN 0.394 nan 8.250 nan 0.000 0.488 117 D N 0.884 121.251 120.400 -0.055 0.000 2.564 117 D HA 0.295 4.935 4.640 0.001 0.000 0.273 117 D C -0.364 175.918 176.300 -0.030 0.000 1.192 117 D CA -0.251 53.719 54.000 -0.049 0.000 1.080 117 D CB 1.153 41.929 40.800 -0.040 0.000 1.160 117 D HN 0.585 nan 8.370 nan 0.000 0.607 127 E N 0.310 120.512 120.200 0.004 0.000 2.077 127 E HA -0.026 4.325 4.350 0.001 0.000 0.193 127 E C 0.273 176.873 176.600 -0.001 0.000 0.989 127 E CA 1.174 57.574 56.400 0.001 0.000 0.800 127 E CB 0.038 29.738 29.700 -0.001 0.000 0.746 127 E HN 0.440 nan 8.360 nan 0.000 0.452 128 L N 0.723 121.947 121.223 0.001 0.000 2.322 128 L HA 0.314 4.654 4.340 0.001 0.000 0.269 128 L C 0.398 177.281 176.870 0.022 0.000 1.012 128 L CA -1.167 53.670 54.840 -0.005 0.000 0.815 128 L CB 1.703 43.756 42.059 -0.011 0.000 1.295 128 L HN -0.152 nan 8.230 nan 0.000 0.438 129 V N -0.799 119.135 119.914 0.033 0.000 2.953 129 V HA 0.388 4.508 4.120 0.001 0.000 0.304 129 V C 0.441 176.598 176.094 0.105 0.000 1.073 129 V CA -0.926 61.422 62.300 0.080 0.000 1.064 129 V CB 0.576 32.480 31.823 0.134 0.000 1.047 129 V HN 0.700 nan 8.190 nan 0.000 0.478 130 R N 1.551 122.116 120.500 0.109 0.000 2.697 130 R HA 0.195 4.535 4.340 0.001 0.000 0.265 130 R C 1.300 177.712 176.300 0.187 0.000 1.009 130 R CA 0.283 56.455 56.100 0.119 0.000 1.099 130 R CB 0.171 30.529 30.300 0.097 0.000 0.965 130 R HN 0.739 nan 8.270 nan 0.000 0.428 131 I N 2.067 122.752 120.570 0.192 0.000 2.163 131 I HA -0.333 3.838 4.170 0.001 0.000 0.243 131 I C 1.569 177.863 176.117 0.295 0.000 1.085 131 I CA 1.646 63.117 61.300 0.285 0.000 1.347 131 I CB -0.200 37.909 38.000 0.182 0.000 1.044 131 I HN 0.633 nan 8.210 nan 0.000 0.408 132 E N 0.606 120.917 120.200 0.185 0.000 2.106 132 E HA -0.246 4.104 4.350 0.001 0.000 0.192 132 E C 1.933 178.612 176.600 0.131 0.000 0.984 132 E CA 0.999 57.486 56.400 0.145 0.000 0.806 132 E CB -0.291 29.467 29.700 0.096 0.000 0.750 132 E HN 0.484 nan 8.360 nan 0.000 0.458 133 E N -0.121 120.162 120.200 0.138 0.000 2.051 133 E HA -0.209 4.141 4.350 0.001 0.000 0.192 133 E C 1.667 178.330 176.600 0.106 0.000 0.991 133 E CA 0.903 57.369 56.400 0.111 0.000 0.799 133 E CB -0.162 29.611 29.700 0.121 0.000 0.748 133 E HN 0.274 nan 8.360 nan 0.000 0.449 134 F N 1.711 121.668 119.950 0.012 0.000 2.146 134 F HA -0.136 4.391 4.527 0.001 0.000 0.298 134 F C 2.344 178.069 175.800 -0.125 0.000 1.096 134 F CA 1.523 59.456 58.000 -0.112 0.000 1.275 134 F CB -0.146 38.704 39.000 -0.251 0.000 1.008 134 F HN 0.058 nan 8.300 nan 0.000 0.480 135 Q N -0.405 119.439 119.800 0.074 0.000 2.112 135 Q HA -0.211 4.129 4.340 0.001 0.000 0.206 135 Q C 2.509 178.462 176.000 -0.078 0.000 0.987 135 Q CA 1.544 57.374 55.803 0.046 0.000 0.858 135 Q CB -0.922 27.912 28.738 0.160 0.000 0.905 135 Q HN 0.569 nan 8.270 nan 0.000 0.420 136 G N 1.066 109.832 108.800 -0.057 0.000 2.422 136 G HA2 -0.249 3.712 3.960 0.001 0.000 0.218 136 G HA3 -0.249 3.712 3.960 0.001 0.000 0.218 136 G C 1.265 176.084 174.900 -0.135 0.000 1.146 136 G CA 0.724 45.786 45.100 -0.063 0.000 0.769 136 G HN 0.223 nan 8.290 nan 0.000 0.547 137 K N -0.192 120.052 120.400 -0.261 0.000 2.057 137 K HA 0.058 4.378 4.320 0.001 0.000 0.206 137 K C 2.370 178.741 176.600 -0.382 0.000 1.050 137 K CA 0.642 56.726 56.287 -0.338 0.000 0.935 137 K CB -0.122 32.077 32.500 -0.501 0.000 0.715 137 K HN 0.180 nan 8.250 nan 0.000 0.439 138 I N 1.232 121.494 120.570 -0.514 0.000 2.179 138 I HA -0.215 3.955 4.170 0.001 0.000 0.242 138 I C 2.473 178.508 176.117 -0.137 0.000 1.088 138 I CA 1.271 62.370 61.300 -0.335 0.000 1.357 138 I CB -1.273 36.547 38.000 -0.299 0.000 1.051 138 I HN 0.109 nan 8.210 nan 0.000 0.409 139 A N 0.908 123.669 122.820 -0.098 0.000 1.902 139 A HA -0.140 4.180 4.320 0.001 0.000 0.217 139 A C 2.565 180.144 177.584 -0.008 0.000 1.181 139 A CA 2.019 54.038 52.037 -0.030 0.000 0.623 139 A CB -0.744 18.247 19.000 -0.015 0.000 0.818 139 A HN 0.424 nan 8.150 nan 0.000 0.443 140 A N -0.230 122.580 122.820 -0.015 0.000 1.933 140 A HA 0.181 4.502 4.320 0.001 0.000 0.218 140 A C 2.492 180.106 177.584 0.050 0.000 1.175 140 A CA 2.024 54.102 52.037 0.069 0.000 0.628 140 A CB -0.954 18.088 19.000 0.070 0.000 0.814 140 A HN 1.014 nan 8.150 nan 0.000 0.444 141 A N -0.124 122.686 122.820 -0.016 0.000 1.858 141 A HA -0.117 4.204 4.320 0.001 0.000 0.216 141 A C 2.463 180.057 177.584 0.015 0.000 1.190 141 A CA 2.611 54.642 52.037 -0.010 0.000 0.617 141 A CB -1.477 17.514 19.000 -0.014 0.000 0.827 141 A HN 0.790 nan 8.150 nan 0.000 0.443 142 T N -2.296 112.273 114.554 0.025 0.000 2.915 142 T HA 0.153 4.503 4.350 0.001 0.000 0.269 142 T C 1.823 176.538 174.700 0.025 0.000 1.071 142 T CA 1.485 63.613 62.100 0.046 0.000 1.132 142 T CB -0.394 68.501 68.868 0.044 0.000 0.878 142 T HN 0.530 nan 8.240 nan 0.000 0.479 143 A N 1.617 124.452 122.820 0.024 0.000 1.929 143 A HA 0.505 4.825 4.320 0.001 0.000 0.216 143 A C 2.733 180.309 177.584 -0.014 0.000 1.176 143 A CA 1.354 53.411 52.037 0.035 0.000 0.628 143 A CB -1.184 17.869 19.000 0.088 0.000 0.816 143 A HN 0.712 nan 8.150 nan 0.000 0.444 144 A N 0.419 123.172 122.820 -0.112 0.000 2.066 144 A HA 0.039 4.359 4.320 0.001 0.000 0.218 144 A C 1.489 178.926 177.584 -0.244 0.000 1.157 144 A CA 0.612 52.453 52.037 -0.327 0.000 0.670 144 A CB -0.441 18.194 19.000 -0.609 0.000 0.804 144 A HN 0.710 nan 8.150 nan 0.000 0.453 145 R N -0.845 119.552 120.500 -0.173 0.000 2.643 145 R HA 0.476 4.817 4.340 0.001 0.000 0.270 145 R C 0.739 176.952 176.300 -0.145 0.000 1.061 145 R CA 0.410 56.376 56.100 -0.223 0.000 1.107 145 R CB 0.597 30.831 30.300 -0.110 0.000 0.999 145 R HN 0.006 nan 8.270 nan 0.000 0.460 146 A N 2.157 124.875 122.820 -0.169 0.000 1.901 146 A HA -0.029 4.291 4.320 0.001 0.000 0.210 146 A C 0.439 177.996 177.584 -0.044 0.000 1.208 146 A CA 0.803 52.782 52.037 -0.097 0.000 0.644 146 A CB -0.144 18.793 19.000 -0.105 0.000 0.863 146 A HN 0.847 nan 8.150 nan 0.000 0.454 147 D N 0.134 120.518 120.400 -0.027 0.000 2.316 147 D HA 0.191 4.831 4.640 0.001 0.000 0.245 147 D C 1.074 177.426 176.300 0.087 0.000 1.171 147 D CA -0.516 53.507 54.000 0.038 0.000 0.856 147 D CB 0.663 41.504 40.800 0.068 0.000 1.090 147 D HN 0.199 nan 8.370 nan 0.000 0.476 148 R N 3.030 123.569 120.500 0.065 0.000 2.241 148 R HA -0.102 4.238 4.340 0.001 0.000 0.224 148 R C 0.325 176.681 176.300 0.092 0.000 1.101 148 R CA 0.530 56.675 56.100 0.075 0.000 0.995 148 R CB -0.149 30.179 30.300 0.047 0.000 0.870 148 R HN 0.452 nan 8.270 nan 0.000 0.463 149 D N 0.759 121.215 120.400 0.093 0.000 2.269 149 D HA -0.059 4.582 4.640 0.001 0.000 0.208 149 D C 0.396 176.756 176.300 0.099 0.000 0.963 149 D CA 0.229 54.274 54.000 0.075 0.000 0.864 149 D CB -0.260 40.575 40.800 0.058 0.000 0.936 149 D HN 0.066 nan 8.370 nan 0.000 0.505 150 F N 1.628 121.578 119.950 -0.000 0.000 2.607 150 F HA 0.022 4.549 4.527 0.000 0.000 0.374 150 F C 0.087 175.887 175.800 -0.001 0.000 1.104 150 F CA -0.149 57.854 58.000 0.005 0.000 1.296 150 F CB 0.589 39.595 39.000 0.010 0.000 1.085 150 F HN -0.372 nan 8.300 nan 0.000 0.584 151 V N 7.105 126.662 119.914 -0.596 0.000 2.427 151 V HA 0.330 4.450 4.120 0.001 0.000 0.286 151 V C -0.526 175.335 176.094 -0.389 0.000 1.034 151 V CA -0.829 61.249 62.300 -0.369 0.000 0.893 151 V CB 1.434 33.087 31.823 -0.283 0.000 0.982 151 V HN 0.561 nan 8.190 nan 0.000 0.452 152 V N 6.814 126.649 119.914 -0.132 0.000 2.347 152 V HA 0.472 4.592 4.120 0.001 0.000 0.280 152 V C -0.112 175.959 176.094 -0.038 0.000 1.021 152 V CA -0.285 61.984 62.300 -0.053 0.000 0.847 152 V CB 1.323 33.168 31.823 0.037 0.000 0.990 152 V HN 0.650 nan 8.190 nan 0.000 0.444 153 I N 4.323 124.870 120.570 -0.038 0.000 2.354 153 I HA 0.657 4.828 4.170 0.001 0.000 0.292 153 I C 0.453 176.592 176.117 0.036 0.000 0.989 153 I CA -0.458 60.832 61.300 -0.016 0.000 1.188 153 I CB 1.750 39.721 38.000 -0.049 0.000 1.342 153 I HN 0.633 nan 8.210 nan 0.000 0.457 154 A N 6.815 129.687 122.820 0.087 0.000 2.274 154 A HA 0.555 4.876 4.320 0.001 0.000 0.309 154 A C -0.127 177.525 177.584 0.114 0.000 1.226 154 A CA -0.554 51.596 52.037 0.189 0.000 0.853 154 A CB 0.548 19.752 19.000 0.340 0.000 1.146 154 A HN 0.810 nan 8.150 nan 0.000 0.518 155 R N 3.035 123.564 120.500 0.049 0.000 2.207 155 R HA 0.501 4.842 4.340 0.001 0.000 0.334 155 R C -1.458 174.793 176.300 -0.082 0.000 1.013 155 R CA -0.298 55.773 56.100 -0.048 0.000 0.858 155 R CB 0.831 31.087 30.300 -0.074 0.000 1.094 155 R HN 0.442 nan 8.270 nan 0.000 0.457 156 V N 5.232 125.106 119.914 -0.067 0.000 2.385 156 V HA 0.134 4.255 4.120 0.001 0.000 0.269 156 V C 0.444 176.471 176.094 -0.112 0.000 1.043 156 V CA -0.200 62.064 62.300 -0.060 0.000 0.906 156 V CB 1.421 33.184 31.823 -0.099 0.000 0.995 156 V HN 0.860 nan 8.190 nan 0.000 0.467 157 E N 3.334 123.476 120.200 -0.097 0.000 2.451 157 E HA 0.207 4.557 4.350 0.001 0.000 0.194 157 E C 1.754 178.319 176.600 -0.058 0.000 1.027 157 E CA 0.338 56.696 56.400 -0.071 0.000 0.914 157 E CB 0.970 30.629 29.700 -0.069 0.000 1.054 157 E HN 0.800 nan 8.360 nan 0.000 0.461 158 A N 0.817 123.599 122.820 -0.062 0.000 1.940 158 A HA -0.145 4.175 4.320 0.001 0.000 0.219 158 A C 2.180 179.744 177.584 -0.033 0.000 1.176 158 A CA 0.942 52.957 52.037 -0.036 0.000 0.631 158 A CB -0.394 18.594 19.000 -0.019 0.000 0.814 158 A HN 0.231 nan 8.150 nan 0.000 0.446 159 L N -0.407 120.780 121.223 -0.059 0.000 2.056 159 L HA -0.148 4.192 4.340 0.001 0.000 0.207 159 L C 2.353 179.198 176.870 -0.041 0.000 1.078 159 L CA 0.696 55.507 54.840 -0.050 0.000 0.749 159 L CB -0.531 41.475 42.059 -0.089 0.000 0.901 159 L HN 0.288 nan 8.230 nan 0.000 0.433 160 I N 0.621 121.164 120.570 -0.045 0.000 2.286 160 I HA -0.229 3.941 4.170 0.001 0.000 0.248 160 I C 2.661 178.768 176.117 -0.018 0.000 1.115 160 I CA 1.540 62.822 61.300 -0.029 0.000 1.392 160 I CB -1.445 36.553 38.000 -0.003 0.000 1.065 160 I HN 0.174 nan 8.210 nan 0.000 0.418 161 A N 0.177 122.987 122.820 -0.017 0.000 2.209 161 A HA 0.230 4.550 4.320 0.001 0.000 0.212 161 A C 1.894 179.474 177.584 -0.007 0.000 1.158 161 A CA 0.920 52.950 52.037 -0.011 0.000 0.742 161 A CB -0.878 18.115 19.000 -0.012 0.000 0.790 161 A HN 0.601 nan 8.150 nan 0.000 0.472 162 G N -1.048 107.747 108.800 -0.008 0.000 2.176 162 G HA2 -0.251 3.710 3.960 0.001 0.000 0.252 162 G HA3 -0.251 3.710 3.960 0.001 0.000 0.252 162 G C 0.546 175.447 174.900 0.002 0.000 1.024 162 G CA 0.507 45.606 45.100 -0.003 0.000 0.755 162 G HN 0.519 nan 8.290 nan 0.000 0.507 163 L N -0.153 121.072 121.223 0.004 0.000 2.529 163 L HA 0.459 4.800 4.340 0.001 0.000 0.223 163 L C 1.626 178.507 176.870 0.019 0.000 1.113 163 L CA 0.615 55.461 54.840 0.010 0.000 0.861 163 L CB -0.270 41.794 42.059 0.010 0.000 1.012 163 L HN 1.173 nan 8.230 nan 0.000 0.461 164 G N 0.138 108.951 108.800 0.022 0.000 2.663 164 G HA2 -0.244 3.716 3.960 0.001 0.000 0.686 164 G HA3 -0.244 3.716 3.960 0.001 0.000 0.686 164 G C -0.054 174.885 174.900 0.064 0.000 1.288 164 G CA 0.019 45.139 45.100 0.035 0.000 0.836 164 G HN 0.103 nan 8.290 nan 0.000 0.584 165 Q N -0.340 119.509 119.800 0.081 0.000 2.079 165 Q HA -0.169 4.171 4.340 0.001 0.000 0.200 165 Q C 2.745 178.822 176.000 0.127 0.000 0.974 165 Q CA 2.215 58.103 55.803 0.141 0.000 0.840 165 Q CB -0.150 28.658 28.738 0.116 0.000 0.898 165 Q HN 0.783 nan 8.270 nan 0.000 0.430 166 Q N -0.012 119.828 119.800 0.067 0.000 2.084 166 Q HA -0.257 4.084 4.340 0.001 0.000 0.202 166 Q C 1.780 177.814 176.000 0.056 0.000 0.978 166 Q CA 1.780 57.610 55.803 0.045 0.000 0.844 166 Q CB -0.254 28.496 28.738 0.020 0.000 0.898 166 Q HN 0.250 nan 8.270 nan 0.000 0.426 167 E N 0.876 121.108 120.200 0.055 0.000 2.106 167 E HA -0.085 4.265 4.350 0.001 0.000 0.192 167 E C 1.890 178.528 176.600 0.063 0.000 0.984 167 E CA 1.555 57.981 56.400 0.043 0.000 0.806 167 E CB -0.439 29.279 29.700 0.030 0.000 0.750 167 E HN 0.498 nan 8.360 nan 0.000 0.458 168 A N 0.118 123.007 122.820 0.115 0.000 1.877 168 A HA -0.131 4.189 4.320 0.001 0.000 0.216 168 A C 2.484 180.274 177.584 0.342 0.000 1.186 168 A CA 1.704 53.843 52.037 0.170 0.000 0.620 168 A CB -0.786 18.331 19.000 0.196 0.000 0.822 168 A HN 0.199 nan 8.150 nan 0.000 0.443 169 V N -0.001 120.142 119.914 0.381 0.000 2.427 169 V HA -0.229 3.892 4.120 0.001 0.000 0.248 169 V C 2.627 178.846 176.094 0.208 0.000 1.051 169 V CA 2.180 64.686 62.300 0.343 0.000 1.048 169 V CB -0.833 31.037 31.823 0.077 0.000 0.666 169 V HN 0.681 nan 8.190 nan 0.000 0.456 170 R N 0.130 120.681 120.500 0.085 0.000 2.091 170 R HA -0.177 4.164 4.340 0.001 0.000 0.238 170 R C 2.531 178.798 176.300 -0.056 0.000 1.136 170 R CA 1.742 57.851 56.100 0.014 0.000 0.959 170 R CB -0.178 30.124 30.300 0.003 0.000 0.856 170 R HN 0.418 nan 8.270 nan 0.000 0.437 171 R N -0.659 119.758 120.500 -0.138 0.000 2.066 171 R HA -0.046 4.295 4.340 0.001 0.000 0.232 171 R C 2.425 178.283 176.300 -0.738 0.000 1.131 171 R CA 1.315 57.087 56.100 -0.545 0.000 0.955 171 R CB -0.577 29.433 30.300 -0.484 0.000 0.851 171 R HN 0.414 nan 8.270 nan 0.000 0.432 172 G N 0.946 109.637 108.800 -0.181 0.000 2.476 172 G HA2 -0.317 3.644 3.960 0.001 0.000 0.218 172 G HA3 -0.317 3.644 3.960 0.001 0.000 0.218 172 G C 1.254 176.361 174.900 0.345 0.000 1.164 172 G CA 0.643 45.805 45.100 0.103 0.000 0.768 172 G HN 0.352 nan 8.290 nan 0.000 0.560 173 Q N 0.126 120.129 119.800 0.339 0.000 2.124 173 Q HA -0.006 4.335 4.340 0.001 0.000 0.202 173 Q C 3.004 179.077 176.000 0.122 0.000 0.977 173 Q CA 1.162 57.078 55.803 0.189 0.000 0.850 173 Q CB -0.254 28.481 28.738 -0.005 0.000 0.901 173 Q HN 0.503 nan 8.270 nan 0.000 0.429 174 A N 0.229 123.069 122.820 0.034 0.000 1.930 174 A HA -0.151 4.169 4.320 0.001 0.000 0.217 174 A C 1.708 179.467 177.584 0.292 0.000 1.175 174 A CA 0.970 53.067 52.037 0.101 0.000 0.627 174 A CB -0.747 18.288 19.000 0.058 0.000 0.815 174 A HN 0.455 nan 8.150 nan 0.000 0.443 175 Y N -0.787 119.637 120.300 0.206 0.000 2.263 175 Y HA -0.140 4.411 4.550 0.000 0.000 0.292 175 Y C 2.546 178.544 175.900 0.162 0.000 1.130 175 Y CA 0.848 59.071 58.100 0.205 0.000 1.179 175 Y CB -0.073 38.547 38.460 0.267 0.000 0.998 175 Y HN 0.480 nan 8.280 nan 0.000 0.532 176 E N 1.348 121.754 120.200 0.344 0.000 2.110 176 E HA -0.220 4.131 4.350 0.001 0.000 0.193 176 E C 1.555 178.262 176.600 0.179 0.000 0.988 176 E CA 1.374 57.928 56.400 0.258 0.000 0.804 176 E CB -0.009 29.875 29.700 0.306 0.000 0.745 176 E HN 0.569 nan 8.360 nan 0.000 0.458 177 E N 0.117 120.415 120.200 0.164 0.000 2.153 177 E HA -0.149 4.201 4.350 0.001 0.000 0.194 177 E C 1.839 178.504 176.600 0.109 0.000 0.988 177 E CA 0.866 57.333 56.400 0.113 0.000 0.811 177 E CB -0.090 29.668 29.700 0.095 0.000 0.746 177 E HN 0.321 nan 8.360 nan 0.000 0.466 178 A N 0.228 123.132 122.820 0.141 0.000 2.235 178 A HA 0.234 4.554 4.320 0.001 0.000 0.208 178 A C 1.686 179.314 177.584 0.073 0.000 1.172 178 A CA 0.911 53.008 52.037 0.100 0.000 0.786 178 A CB -0.134 18.930 19.000 0.107 0.000 0.804 178 A HN 0.363 nan 8.150 nan 0.000 0.479 179 G N -2.495 106.360 108.800 0.090 0.000 2.205 179 G HA2 0.186 4.147 3.960 0.001 0.000 0.180 179 G HA3 0.186 4.147 3.960 0.001 0.000 0.180 179 G C 0.367 175.313 174.900 0.075 0.000 1.004 179 G CA -0.028 45.115 45.100 0.071 0.000 0.670 179 G HN 1.464 nan 8.290 nan 0.000 0.496 180 A N 0.541 123.425 122.820 0.106 0.000 2.520 180 A HA 0.503 4.824 4.320 0.001 0.000 0.245 180 A C 1.120 178.759 177.584 0.092 0.000 1.072 180 A CA 0.914 53.014 52.037 0.104 0.000 0.761 180 A CB 0.262 19.365 19.000 0.172 0.000 1.004 180 A HN 0.209 nan 8.150 nan 0.000 0.499 181 D N 0.743 121.174 120.400 0.051 0.000 2.333 181 D HA 0.306 4.947 4.640 0.001 0.000 0.208 181 D C 0.611 176.927 176.300 0.028 0.000 0.984 181 D CA 1.633 55.653 54.000 0.032 0.000 0.873 181 D CB 0.348 41.142 40.800 -0.010 0.000 0.935 181 D HN 0.740 nan 8.370 nan 0.000 0.521 182 A N 0.182 123.016 122.820 0.022 0.000 2.608 182 A HA 0.537 4.857 4.320 0.001 0.000 0.292 182 A C -1.743 175.829 177.584 -0.021 0.000 1.066 182 A CA -0.592 51.441 52.037 -0.007 0.000 0.676 182 A CB 1.434 20.403 19.000 -0.052 0.000 1.277 182 A HN -0.068 nan 8.150 nan 0.000 0.413 183 I N 1.364 121.871 120.570 -0.105 0.000 2.436 183 I HA 0.411 4.581 4.170 0.001 0.000 0.289 183 I C -0.573 175.420 176.117 -0.207 0.000 1.010 183 I CA -0.407 60.800 61.300 -0.155 0.000 1.098 183 I CB 1.310 39.093 38.000 -0.362 0.000 1.266 183 I HN 0.683 nan 8.210 nan 0.000 0.434 184 L N 7.362 128.488 121.223 -0.162 0.000 2.272 184 L HA 0.559 4.900 4.340 0.001 0.000 0.289 184 L C -0.917 175.816 176.870 -0.227 0.000 1.032 184 L CA -0.572 54.153 54.840 -0.192 0.000 0.810 184 L CB 1.451 43.401 42.059 -0.180 0.000 1.205 184 L HN 0.530 nan 8.230 nan 0.000 0.422 185 I N 4.058 124.457 120.570 -0.285 0.000 2.441 185 I HA 0.454 4.625 4.170 0.001 0.000 0.295 185 I C -1.020 174.981 176.117 -0.194 0.000 0.994 185 I CA 0.009 61.070 61.300 -0.399 0.000 1.144 185 I CB 1.473 38.945 38.000 -0.881 0.000 1.314 185 I HN 0.614 nan 8.210 nan 0.000 0.445 186 H N 4.362 123.266 119.070 -0.278 0.000 2.690 186 H HA 0.777 5.334 4.556 0.001 0.000 0.368 186 H C -1.315 173.940 175.328 -0.122 0.000 1.150 186 H CA -0.383 55.563 56.048 -0.169 0.000 1.174 186 H CB 1.785 31.460 29.762 -0.146 0.000 1.684 186 H HN 0.561 nan 8.280 nan 0.000 0.538 187 S N 1.771 117.154 115.700 -0.529 0.000 2.548 187 S HA 0.379 4.849 4.470 0.001 0.000 0.286 187 S C 0.237 174.633 174.600 -0.339 0.000 1.098 187 S CA -0.813 57.221 58.200 -0.276 0.000 0.930 187 S CB 0.893 64.065 63.200 -0.046 0.000 1.070 187 S HN 0.852 nan 8.310 nan 0.000 0.480 188 R N 2.035 122.438 120.500 -0.162 0.000 2.476 188 R HA 0.292 4.632 4.340 0.001 0.000 0.276 188 R C -0.214 176.067 176.300 -0.032 0.000 0.941 188 R CA -0.389 55.628 56.100 -0.138 0.000 1.088 188 R CB -0.164 30.078 30.300 -0.097 0.000 1.216 188 R HN 0.471 nan 8.270 nan 0.000 0.533 189 Q N 1.956 121.783 119.800 0.045 0.000 2.414 189 Q HA -0.008 4.333 4.340 0.001 0.000 0.288 189 Q C 0.787 176.887 176.000 0.167 0.000 1.086 189 Q CA 0.421 56.272 55.803 0.080 0.000 0.943 189 Q CB 0.912 29.690 28.738 0.066 0.000 1.282 189 Q HN -0.059 nan 8.270 nan 0.000 0.438 190 K N 0.221 120.691 120.400 0.117 0.000 2.057 190 K HA -0.028 4.293 4.320 0.001 0.000 0.206 190 K C 0.545 177.313 176.600 0.280 0.000 1.050 190 K CA 1.272 57.641 56.287 0.138 0.000 0.935 190 K CB -0.450 32.090 32.500 0.068 0.000 0.715 190 K HN 0.891 nan 8.250 nan 0.000 0.439 191 T N -0.572 114.080 114.554 0.163 0.000 2.928 191 T HA 0.284 4.634 4.350 0.001 0.000 0.284 191 T C -2.162 172.372 174.700 -0.277 0.000 1.008 191 T CA -1.882 60.238 62.100 0.033 0.000 1.057 191 T CB 2.042 70.898 68.868 -0.019 0.000 1.018 191 T HN -0.097 nan 8.240 nan 0.000 0.493 192 P HA 0.132 nan 4.420 nan 0.000 0.256 192 P C 0.156 177.207 177.300 -0.415 0.000 1.335 192 P CA 0.052 62.568 63.100 -0.973 0.000 0.808 192 P CB 0.098 31.302 31.700 -0.825 0.000 1.305 193 D N 1.013 121.268 120.400 -0.242 0.000 2.104 193 D HA -0.196 4.444 4.640 0.001 0.000 0.194 193 D C 1.903 178.146 176.300 -0.096 0.000 0.994 193 D CA 1.275 55.199 54.000 -0.127 0.000 0.830 193 D CB -0.435 40.320 40.800 -0.075 0.000 0.959 193 D HN 0.366 nan 8.370 nan 0.000 0.452 194 E N 0.178 120.323 120.200 -0.092 0.000 2.058 194 E HA -0.176 4.174 4.350 0.001 0.000 0.194 194 E C 2.168 178.758 176.600 -0.018 0.000 0.997 194 E CA 0.753 57.130 56.400 -0.038 0.000 0.801 194 E CB -0.001 29.680 29.700 -0.031 0.000 0.746 194 E HN 0.071 nan 8.360 nan 0.000 0.450 195 I N 1.190 121.706 120.570 -0.091 0.000 2.142 195 I HA -0.278 3.892 4.170 0.001 0.000 0.240 195 I C 2.521 178.648 176.117 0.017 0.000 1.078 195 I CA 1.210 62.474 61.300 -0.059 0.000 1.343 195 I CB -0.923 36.989 38.000 -0.147 0.000 1.046 195 I HN 0.328 nan 8.210 nan 0.000 0.405 196 L N 0.387 121.582 121.223 -0.048 0.000 2.083 196 L HA -0.201 4.139 4.340 0.001 0.000 0.209 196 L C 2.764 179.654 176.870 0.032 0.000 1.083 196 L CA 1.369 56.201 54.840 -0.013 0.000 0.752 196 L CB -0.740 41.284 42.059 -0.058 0.000 0.899 196 L HN 0.196 nan 8.230 nan 0.000 0.433 197 A N -0.186 122.653 122.820 0.032 0.000 1.902 197 A HA -0.261 4.059 4.320 0.001 0.000 0.217 197 A C 2.182 179.817 177.584 0.085 0.000 1.181 197 A CA 1.427 53.489 52.037 0.041 0.000 0.623 197 A CB -0.797 18.223 19.000 0.032 0.000 0.818 197 A HN 0.412 nan 8.150 nan 0.000 0.443 198 F N 0.603 120.552 119.950 -0.002 0.000 2.102 198 F HA -0.164 4.363 4.527 0.000 0.000 0.298 198 F C 2.209 178.056 175.800 0.079 0.000 1.105 198 F CA 1.989 60.009 58.000 0.033 0.000 1.239 198 F CB -0.197 38.806 39.000 0.004 0.000 0.991 198 F HN 0.033 nan 8.300 nan 0.000 0.474 199 V N 0.734 120.807 119.914 0.264 0.000 2.332 199 V HA -0.337 3.783 4.120 0.001 0.000 0.248 199 V C 2.408 178.549 176.094 0.078 0.000 1.055 199 V CA 2.287 64.697 62.300 0.183 0.000 1.038 199 V CB -0.776 31.131 31.823 0.141 0.000 0.651 199 V HN 0.275 nan 8.190 nan 0.000 0.450 200 K N 1.560 121.980 120.400 0.033 0.000 2.032 200 K HA -0.181 4.139 4.320 0.001 0.000 0.209 200 K C 2.316 178.892 176.600 -0.040 0.000 1.048 200 K CA 2.219 58.507 56.287 0.001 0.000 0.927 200 K CB -0.712 31.784 32.500 -0.007 0.000 0.712 200 K HN 0.595 nan 8.250 nan 0.000 0.441 201 S N -0.342 115.305 115.700 -0.089 0.000 2.453 201 S HA -0.111 4.360 4.470 0.001 0.000 0.231 201 S C 0.746 175.223 174.600 -0.204 0.000 1.005 201 S CA -0.236 57.875 58.200 -0.148 0.000 0.949 201 S CB -0.758 62.343 63.200 -0.165 0.000 0.774 201 S HN 0.451 nan 8.310 nan 0.000 0.510 202 W N 4.670 125.714 121.300 -0.426 0.000 2.613 202 W HA 0.097 4.757 4.660 0.000 0.000 0.342 202 W C -2.117 174.284 176.519 -0.197 0.000 1.416 202 W CA -1.229 55.874 57.345 -0.403 0.000 1.335 202 W CB 0.728 29.989 29.460 -0.332 0.000 1.396 202 W HN 0.269 nan 8.180 nan 0.000 0.572 203 P HA 0.087 nan 4.420 nan 0.000 0.257 203 P C 0.812 177.563 177.300 -0.914 0.000 1.241 203 P CA 0.290 62.934 63.100 -0.760 0.000 0.816 203 P CB 0.444 31.838 31.700 -0.510 0.000 1.150 204 G N 0.978 108.746 108.800 -1.719 0.000 2.634 204 G HA2 0.090 4.051 3.960 0.001 0.000 0.255 204 G HA3 0.090 4.051 3.960 0.001 0.000 0.255 204 G C 0.700 175.457 174.900 -0.238 0.000 1.205 204 G CA -0.328 44.244 45.100 -0.880 0.000 0.884 204 G HN 0.010 nan 8.290 nan 0.000 0.549 205 K N -0.841 119.560 120.400 0.002 0.000 2.262 205 K HA 0.083 4.404 4.320 0.001 0.000 0.200 205 K C 1.257 177.967 176.600 0.183 0.000 1.049 205 K CA 0.229 56.560 56.287 0.073 0.000 0.979 205 K CB 0.118 32.639 32.500 0.036 0.000 0.773 205 K HN 0.410 nan 8.250 nan 0.000 0.474 206 V N 0.720 120.802 119.914 0.279 0.000 3.003 206 V HA 0.236 4.356 4.120 0.001 0.000 0.305 206 V C -2.589 173.658 176.094 0.255 0.000 1.078 206 V CA -2.331 60.107 62.300 0.229 0.000 1.083 206 V CB 0.465 32.403 31.823 0.193 0.000 1.039 206 V HN -0.086 nan 8.190 nan 0.000 0.481 207 P HA 0.369 nan 4.420 nan 0.000 0.272 207 P C -0.573 176.709 177.300 -0.030 0.000 1.230 207 P CA -0.290 62.851 63.100 0.069 0.000 0.788 207 P CB 0.410 32.127 31.700 0.028 0.000 0.949 208 L N 0.601 121.781 121.223 -0.073 0.000 2.375 208 L HA 0.541 4.881 4.340 0.001 0.000 0.268 208 L C -0.310 176.491 176.870 -0.116 0.000 1.058 208 L CA -1.060 53.678 54.840 -0.170 0.000 0.803 208 L CB 1.412 43.370 42.059 -0.170 0.000 1.212 208 L HN 0.041 nan 8.230 nan 0.000 0.451 209 V N 3.199 123.024 119.914 -0.150 0.000 2.531 209 V HA 0.458 4.578 4.120 0.001 0.000 0.301 209 V C -0.162 175.837 176.094 -0.158 0.000 1.034 209 V CA -0.459 61.753 62.300 -0.146 0.000 0.865 209 V CB 1.904 33.623 31.823 -0.174 0.000 0.995 209 V HN 0.482 nan 8.190 nan 0.000 0.424 210 L N 4.579 125.717 121.223 -0.141 0.000 2.334 210 L HA 0.697 5.037 4.340 0.001 0.000 0.273 210 L C -0.600 176.171 176.870 -0.166 0.000 1.013 210 L CA -0.918 53.851 54.840 -0.119 0.000 0.816 210 L CB 2.305 44.319 42.059 -0.075 0.000 1.278 210 L HN 0.380 nan 8.230 nan 0.000 0.431 211 V N 2.628 122.484 119.914 -0.097 0.000 2.313 211 V HA 0.200 4.321 4.120 0.001 0.000 0.262 211 V C -1.957 174.151 176.094 0.023 0.000 1.011 211 V CA -0.790 61.434 62.300 -0.126 0.000 0.858 211 V CB 0.838 32.526 31.823 -0.226 0.000 1.104 211 V HN 0.645 nan 8.190 nan 0.000 0.456 212 P HA 0.080 nan 4.420 nan 0.000 0.226 212 P C 1.251 178.562 177.300 0.019 0.000 1.758 212 P CA 0.075 63.227 63.100 0.086 0.000 0.896 212 P CB -0.011 31.767 31.700 0.129 0.000 1.784 213 T N -2.536 112.014 114.554 -0.007 0.000 2.833 213 T HA -0.119 4.231 4.350 0.001 0.000 0.269 213 T C 1.832 176.447 174.700 -0.142 0.000 1.054 213 T CA 1.145 63.252 62.100 0.012 0.000 1.135 213 T CB -0.619 68.224 68.868 -0.041 0.000 0.869 213 T HN 0.115 nan 8.240 nan 0.000 0.466 214 A N 0.391 122.955 122.820 -0.427 0.000 2.167 214 A HA 0.247 4.567 4.320 0.001 0.000 0.214 214 A C 0.427 177.519 177.584 -0.820 0.000 1.151 214 A CA 0.072 51.686 52.037 -0.706 0.000 0.735 214 A CB -0.597 17.790 19.000 -1.022 0.000 0.802 214 A HN 0.753 nan 8.150 nan 0.000 0.467 215 Y N -0.727 119.575 120.300 0.005 0.000 2.658 215 Y HA 0.292 4.842 4.550 0.000 0.000 0.362 215 Y C -1.757 174.162 175.900 0.031 0.000 1.017 215 Y CA -2.169 55.935 58.100 0.007 0.000 1.134 215 Y CB 0.815 39.267 38.460 -0.014 0.000 1.144 215 Y HN 0.158 nan 8.280 nan 0.000 0.655 216 P HA -0.223 nan 4.420 nan 0.000 0.228 216 P C 1.078 178.447 177.300 0.115 0.000 1.151 216 P CA 1.254 64.429 63.100 0.125 0.000 0.770 216 P CB 0.422 32.182 31.700 0.101 0.000 0.786 217 Q N -0.543 119.329 119.800 0.121 0.000 2.369 217 Q HA -0.062 4.279 4.340 0.001 0.000 0.206 217 Q C 0.687 176.730 176.000 0.071 0.000 0.963 217 Q CA 0.507 56.360 55.803 0.084 0.000 0.894 217 Q CB -0.805 27.976 28.738 0.071 0.000 0.965 217 Q HN 0.230 nan 8.270 nan 0.000 0.475 218 L N 4.040 125.317 121.223 0.091 0.000 2.385 218 L HA 0.149 4.489 4.340 0.001 0.000 0.285 218 L C 0.042 176.952 176.870 0.067 0.000 1.125 218 L CA 0.183 55.060 54.840 0.062 0.000 0.890 218 L CB 0.690 42.788 42.059 0.065 0.000 1.251 218 L HN 0.216 nan 8.230 nan 0.000 0.445 219 T N -0.427 114.161 114.554 0.056 0.000 2.788 219 T HA 0.203 4.553 4.350 0.001 0.000 0.280 219 T C 1.041 175.777 174.700 0.061 0.000 0.984 219 T CA -0.444 61.697 62.100 0.067 0.000 0.972 219 T CB 0.674 69.571 68.868 0.050 0.000 1.039 219 T HN 0.617 nan 8.240 nan 0.000 0.530 220 E N 0.357 120.605 120.200 0.081 0.000 2.110 220 E HA -0.106 4.244 4.350 0.001 0.000 0.193 220 E C 2.445 179.070 176.600 0.040 0.000 0.988 220 E CA 1.070 57.511 56.400 0.068 0.000 0.804 220 E CB -0.410 29.345 29.700 0.092 0.000 0.745 220 E HN 0.773 nan 8.360 nan 0.000 0.458 221 A N 1.767 124.607 122.820 0.033 0.000 1.902 221 A HA -0.226 4.094 4.320 0.001 0.000 0.217 221 A C 1.709 179.305 177.584 0.020 0.000 1.181 221 A CA 1.716 53.766 52.037 0.022 0.000 0.623 221 A CB -0.314 18.696 19.000 0.018 0.000 0.818 221 A HN 0.100 nan 8.150 nan 0.000 0.443 222 D N 0.003 120.416 120.400 0.021 0.000 2.144 222 D HA -0.099 4.541 4.640 0.001 0.000 0.199 222 D C 1.856 178.163 176.300 0.012 0.000 0.984 222 D CA 1.162 55.170 54.000 0.014 0.000 0.834 222 D CB -0.296 40.512 40.800 0.012 0.000 0.955 222 D HN 0.542 nan 8.370 nan 0.000 0.465 223 I N 1.096 121.675 120.570 0.015 0.000 2.353 223 I HA -0.172 3.999 4.170 0.001 0.000 0.248 223 I C 2.484 178.612 176.117 0.017 0.000 1.119 223 I CA 0.650 61.956 61.300 0.010 0.000 1.417 223 I CB -0.184 37.816 38.000 0.000 0.000 1.078 223 I HN -0.102 nan 8.210 nan 0.000 0.421 224 A N 1.012 123.845 122.820 0.022 0.000 1.940 224 A HA -0.200 4.120 4.320 0.001 0.000 0.219 224 A C 2.478 180.075 177.584 0.022 0.000 1.176 224 A CA 1.832 53.884 52.037 0.025 0.000 0.631 224 A CB -0.766 18.248 19.000 0.024 0.000 0.814 224 A HN 0.435 nan 8.150 nan 0.000 0.446 225 A N -0.864 121.967 122.820 0.018 0.000 2.178 225 A HA 0.194 4.514 4.320 0.001 0.000 0.218 225 A C 0.921 178.517 177.584 0.018 0.000 1.157 225 A CA 0.556 52.602 52.037 0.016 0.000 0.689 225 A CB -0.504 18.502 19.000 0.011 0.000 0.787 225 A HN 0.443 nan 8.150 nan 0.000 0.465 226 L N 0.454 121.690 121.223 0.022 0.000 2.314 226 L HA 0.205 4.545 4.340 0.001 0.000 0.275 226 L C 1.079 177.971 176.870 0.038 0.000 1.068 226 L CA -0.514 54.343 54.840 0.029 0.000 0.894 226 L CB 1.113 43.188 42.059 0.027 0.000 1.275 226 L HN 0.098 nan 8.230 nan 0.000 0.432 227 S N 0.981 116.704 115.700 0.040 0.000 2.400 227 S HA -0.158 4.312 4.470 0.001 0.000 0.232 227 S C 1.744 176.381 174.600 0.061 0.000 1.025 227 S CA 1.381 59.608 58.200 0.044 0.000 0.993 227 S CB -0.060 63.163 63.200 0.038 0.000 0.808 227 S HN 0.577 nan 8.310 nan 0.000 0.478 228 K N 0.785 121.234 120.400 0.081 0.000 2.365 228 K HA 0.064 4.384 4.320 0.001 0.000 0.199 228 K C -0.012 176.639 176.600 0.085 0.000 1.045 228 K CA 0.346 56.706 56.287 0.123 0.000 0.962 228 K CB 0.061 32.680 32.500 0.199 0.000 0.759 228 K HN 0.157 nan 8.250 nan 0.000 0.469 229 V N 0.943 120.887 119.914 0.050 0.000 2.406 229 V HA 0.135 4.255 4.120 0.001 0.000 0.272 229 V C 1.152 177.261 176.094 0.025 0.000 1.043 229 V CA -0.083 62.228 62.300 0.018 0.000 0.915 229 V CB 1.307 33.134 31.823 0.007 0.000 0.988 229 V HN 0.343 nan 8.190 nan 0.000 0.466 230 G N 5.005 113.815 108.800 0.016 0.000 2.833 230 G HA2 0.337 4.297 3.960 0.001 0.000 0.210 230 G HA3 0.337 4.297 3.960 0.001 0.000 0.210 230 G C 0.281 175.218 174.900 0.061 0.000 1.139 230 G CA 0.126 45.246 45.100 0.034 0.000 0.771 230 G HN 0.536 nan 8.290 nan 0.000 0.535 231 I N 0.287 120.875 120.570 0.030 0.000 2.656 231 I HA 0.399 4.570 4.170 0.001 0.000 0.292 231 I C -1.464 174.640 176.117 -0.022 0.000 1.144 231 I CA -1.035 60.307 61.300 0.070 0.000 1.038 231 I CB 3.027 41.060 38.000 0.055 0.000 1.244 231 I HN -0.200 nan 8.210 nan 0.000 0.420 232 V N 7.436 127.327 119.914 -0.038 0.000 2.448 232 V HA 0.595 4.715 4.120 0.001 0.000 0.295 232 V C -0.711 175.219 176.094 -0.273 0.000 1.025 232 V CA -0.320 61.870 62.300 -0.182 0.000 0.859 232 V CB 1.827 33.527 31.823 -0.206 0.000 0.988 232 V HN 0.528 nan 8.190 nan 0.000 0.431 233 I N 6.927 127.268 120.570 -0.381 0.000 2.404 233 I HA 0.405 4.576 4.170 0.001 0.000 0.293 233 I C -1.234 174.619 176.117 -0.440 0.000 0.992 233 I CA -0.684 60.373 61.300 -0.405 0.000 1.149 233 I CB 1.859 39.485 38.000 -0.623 0.000 1.315 233 I HN 0.561 nan 8.210 nan 0.000 0.446 234 Y N 4.493 124.761 120.300 -0.052 0.000 2.535 234 Y HA 0.246 4.796 4.550 0.001 0.000 0.349 234 Y C 1.384 177.425 175.900 0.235 0.000 0.992 234 Y CA -0.341 57.822 58.100 0.106 0.000 1.248 234 Y CB 1.192 39.630 38.460 -0.037 0.000 1.124 234 Y HN 0.724 nan 8.280 nan 0.000 0.520 235 G N 2.011 110.978 108.800 0.279 0.000 2.421 235 G HA2 -0.196 3.764 3.960 0.001 0.000 0.217 235 G HA3 -0.196 3.764 3.960 0.001 0.000 0.217 235 G C 0.712 175.784 174.900 0.286 0.000 1.143 235 G CA 0.764 46.025 45.100 0.269 0.000 0.784 235 G HN 0.804 nan 8.290 nan 0.000 0.541 236 N N -1.719 117.002 118.700 0.034 0.000 2.261 236 N HA 0.062 4.802 4.740 0.001 0.000 0.241 236 N C 0.385 175.836 175.510 -0.099 0.000 1.374 236 N CA -0.219 52.863 53.050 0.054 0.000 0.802 236 N CB -0.185 38.338 38.487 0.060 0.000 1.339 236 N HN 0.192 nan 8.380 nan 0.000 0.498 237 H N 0.924 120.086 119.070 0.153 0.000 2.495 237 H HA 0.211 4.768 4.556 0.000 0.000 0.287 237 H C 2.280 177.662 175.328 0.092 0.000 1.033 237 H CA 1.561 57.670 56.048 0.102 0.000 1.307 237 H CB 0.309 30.112 29.762 0.069 0.000 1.401 237 H HN 0.519 nan 8.280 nan 0.000 0.555 238 A N 0.622 123.557 122.820 0.192 0.000 1.872 238 A HA -0.072 4.248 4.320 0.001 0.000 0.214 238 A C 2.184 179.903 177.584 0.224 0.000 1.187 238 A CA 1.177 53.332 52.037 0.197 0.000 0.614 238 A CB -0.491 18.628 19.000 0.200 0.000 0.826 238 A HN 0.339 nan 8.150 nan 0.000 0.442 239 I N -0.265 120.393 120.570 0.147 0.000 2.394 239 I HA -0.151 4.020 4.170 0.001 0.000 0.251 239 I C 2.385 178.481 176.117 -0.035 0.000 1.136 239 I CA 1.243 62.486 61.300 -0.096 0.000 1.425 239 I CB -0.242 37.609 38.000 -0.248 0.000 1.079 239 I HN 0.230 nan 8.210 nan 0.000 0.425 240 R N 0.050 120.564 120.500 0.024 0.000 2.075 240 R HA -0.040 4.301 4.340 0.001 0.000 0.232 240 R C 2.348 178.662 176.300 0.023 0.000 1.126 240 R CA 1.342 57.453 56.100 0.019 0.000 0.963 240 R CB -0.618 29.695 30.300 0.022 0.000 0.858 240 R HN 0.427 nan 8.270 nan 0.000 0.435 241 A N 1.217 124.069 122.820 0.053 0.000 1.902 241 A HA -0.134 4.186 4.320 0.001 0.000 0.217 241 A C 2.357 179.950 177.584 0.015 0.000 1.181 241 A CA 1.768 53.831 52.037 0.044 0.000 0.623 241 A CB -0.747 18.293 19.000 0.066 0.000 0.818 241 A HN 0.401 nan 8.150 nan 0.000 0.443 242 A N -0.681 122.154 122.820 0.026 0.000 1.877 242 A HA 0.001 4.322 4.320 0.001 0.000 0.216 242 A C 2.245 179.787 177.584 -0.069 0.000 1.186 242 A CA 1.761 53.796 52.037 -0.003 0.000 0.620 242 A CB -0.996 18.039 19.000 0.058 0.000 0.822 242 A HN 0.387 nan 8.150 nan 0.000 0.443 243 V N -0.025 119.845 119.914 -0.074 0.000 2.332 243 V HA -0.208 3.912 4.120 0.001 0.000 0.248 243 V C 2.811 178.849 176.094 -0.092 0.000 1.055 243 V CA 2.063 64.305 62.300 -0.096 0.000 1.038 243 V CB -1.386 30.392 31.823 -0.075 0.000 0.651 243 V HN 0.630 nan 8.190 nan 0.000 0.450 244 G N -0.619 108.147 108.800 -0.057 0.000 2.421 244 G HA2 -0.218 3.742 3.960 0.001 0.000 0.216 244 G HA3 -0.218 3.742 3.960 0.001 0.000 0.216 244 G C 1.732 176.589 174.900 -0.071 0.000 1.171 244 G CA 1.067 46.139 45.100 -0.047 0.000 0.775 244 G HN 0.622 nan 8.290 nan 0.000 0.543 245 A N -0.184 122.589 122.820 -0.079 0.000 1.929 245 A HA 0.222 4.543 4.320 0.001 0.000 0.216 245 A C 2.575 180.051 177.584 -0.180 0.000 1.176 245 A CA 1.533 53.513 52.037 -0.095 0.000 0.628 245 A CB -0.413 18.546 19.000 -0.069 0.000 0.816 245 A HN 0.231 nan 8.150 nan 0.000 0.444 246 V N 0.043 119.794 119.914 -0.271 0.000 2.307 246 V HA -0.226 3.894 4.120 0.001 0.000 0.245 246 V C 2.633 178.328 176.094 -0.665 0.000 1.045 246 V CA 2.220 64.173 62.300 -0.579 0.000 1.024 246 V CB -0.747 30.707 31.823 -0.615 0.000 0.651 246 V HN 0.672 nan 8.190 nan 0.000 0.449 247 R N -0.139 120.155 120.500 -0.343 0.000 2.096 247 R HA -0.203 4.137 4.340 0.001 0.000 0.235 247 R C 2.389 178.648 176.300 -0.068 0.000 1.127 247 R CA 1.894 57.900 56.100 -0.157 0.000 0.968 247 R CB -0.235 30.021 30.300 -0.074 0.000 0.861 247 R HN 0.586 nan 8.270 nan 0.000 0.440 248 E N -0.138 120.013 120.200 -0.081 0.000 2.072 248 E HA -0.123 4.227 4.350 0.001 0.000 0.190 248 E C 1.856 178.457 176.600 0.002 0.000 0.982 248 E CA 1.283 57.668 56.400 -0.025 0.000 0.803 248 E CB 0.205 29.889 29.700 -0.027 0.000 0.755 248 E HN 0.230 nan 8.360 nan 0.000 0.453 249 V N 1.128 121.023 119.914 -0.033 0.000 2.427 249 V HA -0.214 3.907 4.120 0.001 0.000 0.248 249 V C 2.155 178.368 176.094 0.200 0.000 1.051 249 V CA 1.246 63.571 62.300 0.042 0.000 1.048 249 V CB -0.577 31.248 31.823 0.004 0.000 0.666 249 V HN 0.232 nan 8.190 nan 0.000 0.456 250 F N 0.937 120.887 119.950 -0.001 0.000 2.146 250 F HA -0.066 4.461 4.527 0.001 0.000 0.298 250 F C 2.467 178.266 175.800 -0.002 0.000 1.096 250 F CA 0.908 58.907 58.000 -0.003 0.000 1.275 250 F CB -1.502 37.495 39.000 -0.005 0.000 1.008 250 F HN 0.157 nan 8.300 nan 0.000 0.480 251 A N 0.048 122.987 122.820 0.197 0.000 1.930 251 A HA -0.159 4.161 4.320 0.001 0.000 0.217 251 A C 2.403 180.033 177.584 0.075 0.000 1.175 251 A CA 1.202 53.303 52.037 0.106 0.000 0.627 251 A CB -0.579 18.464 19.000 0.073 0.000 0.815 251 A HN 0.267 nan 8.150 nan 0.000 0.443 252 R N -0.535 120.010 120.500 0.075 0.000 2.066 252 R HA -0.007 4.333 4.340 0.001 0.000 0.232 252 R C 1.994 178.326 176.300 0.053 0.000 1.131 252 R CA 1.542 57.675 56.100 0.054 0.000 0.955 252 R CB -0.466 29.862 30.300 0.047 0.000 0.851 252 R HN 0.555 nan 8.270 nan 0.000 0.432 253 I N 0.567 121.181 120.570 0.074 0.000 2.226 253 I HA -0.282 3.888 4.170 0.001 0.000 0.245 253 I C 2.392 178.525 176.117 0.026 0.000 1.100 253 I CA 1.267 62.597 61.300 0.051 0.000 1.374 253 I CB -0.232 37.805 38.000 0.062 0.000 1.057 253 I HN 0.127 nan 8.210 nan 0.000 0.413 254 R N 0.243 120.760 120.500 0.028 0.000 2.148 254 R HA -0.079 4.261 4.340 0.001 0.000 0.223 254 R C 2.303 178.611 176.300 0.013 0.000 1.088 254 R CA 0.818 56.924 56.100 0.010 0.000 0.985 254 R CB -0.390 29.915 30.300 0.008 0.000 0.880 254 R HN 0.377 nan 8.270 nan 0.000 0.451 255 R N 0.709 121.222 120.500 0.021 0.000 2.062 255 R HA -0.075 4.265 4.340 0.001 0.000 0.226 255 R C 0.987 177.295 176.300 0.014 0.000 1.125 255 R CA 1.464 57.575 56.100 0.017 0.000 0.966 255 R CB 0.123 30.436 30.300 0.022 0.000 0.861 255 R HN 0.049 nan 8.270 nan 0.000 0.433 256 D N -0.792 119.618 120.400 0.016 0.000 2.355 256 D HA 0.074 4.715 4.640 0.001 0.000 0.218 256 D C 0.578 176.883 176.300 0.008 0.000 1.004 256 D CA 1.013 55.020 54.000 0.013 0.000 0.880 256 D CB 0.269 41.078 40.800 0.016 0.000 0.911 256 D HN 0.450 nan 8.370 nan 0.000 0.528 257 G N 0.018 108.821 108.800 0.006 0.000 2.314 257 G HA2 0.078 4.038 3.960 0.001 0.000 0.292 257 G HA3 0.078 4.038 3.960 0.001 0.000 0.292 257 G C 0.617 175.518 174.900 0.001 0.000 1.059 257 G CA 0.491 45.591 45.100 0.000 0.000 0.982 257 G HN 0.778 nan 8.290 nan 0.000 0.505 258 G N -1.391 107.412 108.800 0.004 0.000 2.368 258 G HA2 0.450 4.410 3.960 0.001 0.000 0.302 258 G HA3 0.450 4.410 3.960 0.001 0.000 0.302 258 G C 0.355 175.264 174.900 0.015 0.000 1.329 258 G CA -0.261 44.842 45.100 0.005 0.000 0.935 258 G HN 1.470 nan 8.290 nan 0.000 0.590 259 I N -1.651 118.928 120.570 0.015 0.000 3.904 259 I HA 0.396 4.566 4.170 0.001 0.000 0.333 259 I C 1.859 177.987 176.117 0.018 0.000 1.361 259 I CA -0.272 61.042 61.300 0.023 0.000 1.116 259 I CB 0.288 38.302 38.000 0.024 0.000 1.028 259 I HN 0.468 nan 8.210 nan 0.000 0.398 260 R N 1.886 122.394 120.500 0.014 0.000 2.091 260 R HA -0.171 4.170 4.340 0.001 0.000 0.238 260 R C 1.507 177.815 176.300 0.012 0.000 1.136 260 R CA 1.945 58.052 56.100 0.011 0.000 0.959 260 R CB 0.122 30.427 30.300 0.009 0.000 0.856 260 R HN 0.377 nan 8.270 nan 0.000 0.437 261 E N -0.484 119.725 120.200 0.014 0.000 2.190 261 E HA -0.029 4.321 4.350 0.001 0.000 0.191 261 E C 1.636 178.246 176.600 0.016 0.000 0.978 261 E CA 0.353 56.762 56.400 0.014 0.000 0.839 261 E CB -0.020 29.689 29.700 0.014 0.000 0.787 261 E HN 0.058 nan 8.360 nan 0.000 0.473 262 V N 0.639 120.566 119.914 0.021 0.000 2.951 262 V HA -0.138 3.982 4.120 0.001 0.000 0.255 262 V C 1.610 177.717 176.094 0.023 0.000 1.088 262 V CA 1.613 63.927 62.300 0.025 0.000 1.109 262 V CB -0.001 31.844 31.823 0.036 0.000 0.724 262 V HN 0.209 nan 8.190 nan 0.000 0.471 263 D N 0.386 120.798 120.400 0.021 0.000 2.123 263 D HA -0.181 4.459 4.640 0.001 0.000 0.196 263 D C 2.140 178.449 176.300 0.015 0.000 0.992 263 D CA 1.629 55.640 54.000 0.019 0.000 0.833 263 D CB -0.110 40.700 40.800 0.017 0.000 0.954 263 D HN 0.468 nan 8.370 nan 0.000 0.455 264 A N 0.379 123.206 122.820 0.012 0.000 1.908 264 A HA -0.040 4.280 4.320 0.001 0.000 0.218 264 A C 2.358 179.947 177.584 0.009 0.000 1.181 264 A CA 2.185 54.228 52.037 0.009 0.000 0.627 264 A CB -1.067 17.937 19.000 0.008 0.000 0.818 264 A HN 0.358 nan 8.150 nan 0.000 0.445 265 A N -0.577 122.249 122.820 0.009 0.000 1.968 265 A HA 0.266 4.586 4.320 0.001 0.000 0.217 265 A C 1.160 178.748 177.584 0.007 0.000 1.169 265 A CA 0.313 52.355 52.037 0.008 0.000 0.638 265 A CB -0.481 18.524 19.000 0.008 0.000 0.812 265 A HN 0.463 nan 8.150 nan 0.000 0.446 266 L N 0.291 121.520 121.223 0.010 0.000 2.473 266 L HA 0.198 4.539 4.340 0.001 0.000 0.268 266 L C -2.097 174.778 176.870 0.008 0.000 1.215 266 L CA -1.775 53.071 54.840 0.010 0.000 0.823 266 L CB -0.238 41.830 42.059 0.016 0.000 1.099 266 L HN 0.071 nan 8.230 nan 0.000 0.483 267 P HA 0.052 nan 4.420 nan 0.000 0.269 267 P C -0.621 176.684 177.300 0.008 0.000 1.215 267 P CA -0.311 62.793 63.100 0.006 0.000 0.780 267 P CB 0.724 32.428 31.700 0.005 0.000 0.898 268 S N 0.458 116.163 115.700 0.007 0.000 2.624 268 S HA 0.113 4.584 4.470 0.001 0.000 0.263 268 S C 1.268 175.873 174.600 0.009 0.000 1.287 268 S CA -0.605 57.600 58.200 0.008 0.000 0.990 268 S CB 0.253 63.457 63.200 0.007 0.000 0.950 268 S HN 0.146 nan 8.310 nan 0.000 0.561 269 V N 1.622 121.542 119.914 0.009 0.000 2.407 269 V HA -0.142 3.979 4.120 0.001 0.000 0.248 269 V C 2.712 178.810 176.094 0.007 0.000 1.055 269 V CA 2.192 64.498 62.300 0.009 0.000 1.049 269 V CB -1.066 30.763 31.823 0.009 0.000 0.662 269 V HN 1.011 nan 8.190 nan 0.000 0.455 270 K N 0.227 120.630 120.400 0.006 0.000 2.103 270 K HA -0.234 4.086 4.320 0.001 0.000 0.207 270 K C 2.058 178.661 176.600 0.005 0.000 1.048 270 K CA 1.831 58.121 56.287 0.005 0.000 0.930 270 K CB -0.091 32.412 32.500 0.004 0.000 0.716 270 K HN 0.592 nan 8.250 nan 0.000 0.444 271 E N 0.336 120.539 120.200 0.005 0.000 2.106 271 E HA -0.157 4.193 4.350 0.001 0.000 0.192 271 E C 1.963 178.566 176.600 0.005 0.000 0.984 271 E CA 0.838 57.241 56.400 0.005 0.000 0.806 271 E CB 0.038 29.741 29.700 0.005 0.000 0.750 271 E HN 0.294 nan 8.360 nan 0.000 0.458 272 I N 0.952 121.526 120.570 0.005 0.000 2.252 272 I HA -0.209 3.961 4.170 0.001 0.000 0.245 272 I C 2.377 178.497 176.117 0.005 0.000 1.102 272 I CA 1.173 62.476 61.300 0.005 0.000 1.385 272 I CB -0.895 37.109 38.000 0.007 0.000 1.064 272 I HN 0.132 nan 8.210 nan 0.000 0.414 273 I N 0.956 121.529 120.570 0.005 0.000 2.264 273 I HA -0.283 3.887 4.170 0.001 0.000 0.248 273 I C 2.434 178.554 176.117 0.005 0.000 1.111 273 I CA 1.341 62.644 61.300 0.005 0.000 1.382 273 I CB -0.281 37.722 38.000 0.006 0.000 1.060 273 I HN 0.284 nan 8.210 nan 0.000 0.418 274 E N 0.608 120.812 120.200 0.005 0.000 2.106 274 E HA -0.186 4.165 4.350 0.001 0.000 0.192 274 E C 2.265 178.869 176.600 0.006 0.000 0.984 274 E CA 1.018 57.422 56.400 0.006 0.000 0.806 274 E CB -0.136 29.567 29.700 0.005 0.000 0.750 274 E HN 0.471 nan 8.360 nan 0.000 0.458 275 L N 0.907 122.133 121.223 0.005 0.000 2.265 275 L HA -0.192 4.149 4.340 0.001 0.000 0.215 275 L C 2.150 179.022 176.870 0.003 0.000 1.117 275 L CA 0.970 55.812 54.840 0.004 0.000 0.782 275 L CB -0.140 41.920 42.059 0.002 0.000 0.914 275 L HN 0.145 nan 8.230 nan 0.000 0.441 276 Q N -0.256 119.546 119.800 0.003 0.000 2.451 276 Q HA 0.061 4.401 4.340 0.001 0.000 0.206 276 Q C 1.064 177.068 176.000 0.006 0.000 0.947 276 Q CA 0.525 56.330 55.803 0.003 0.000 0.937 276 Q CB 0.337 29.078 28.738 0.004 0.000 1.025 276 Q HN 0.551 nan 8.270 nan 0.000 0.511 277 G N 1.908 110.712 108.800 0.007 0.000 2.248 277 G HA2 -0.272 3.688 3.960 0.001 0.000 0.252 277 G HA3 -0.272 3.688 3.960 0.001 0.000 0.252 277 G C 0.099 175.006 174.900 0.012 0.000 1.085 277 G CA 0.360 45.466 45.100 0.010 0.000 0.845 277 G HN 0.456 nan 8.290 nan 0.000 0.494 278 D N -0.257 120.149 120.400 0.010 0.000 2.144 278 D HA -0.048 4.593 4.640 0.001 0.000 0.199 278 D C 2.122 178.430 176.300 0.012 0.000 0.984 278 D CA 1.699 55.705 54.000 0.011 0.000 0.834 278 D CB 0.065 40.870 40.800 0.008 0.000 0.955 278 D HN 0.674 nan 8.370 nan 0.000 0.465 279 E N -0.045 120.162 120.200 0.011 0.000 2.058 279 E HA -0.253 4.098 4.350 0.001 0.000 0.194 279 E C 2.223 178.833 176.600 0.016 0.000 0.997 279 E CA 0.844 57.251 56.400 0.011 0.000 0.801 279 E CB -0.152 29.554 29.700 0.010 0.000 0.746 279 E HN 0.281 nan 8.360 nan 0.000 0.450 280 R N 0.955 121.467 120.500 0.020 0.000 2.073 280 R HA -0.147 4.193 4.340 0.001 0.000 0.234 280 R C 2.382 178.703 176.300 0.035 0.000 1.134 280 R CA 1.597 57.714 56.100 0.028 0.000 0.952 280 R CB -0.290 30.027 30.300 0.028 0.000 0.850 280 R HN 0.178 nan 8.270 nan 0.000 0.433 281 M N 0.435 120.052 119.600 0.029 0.000 2.149 281 M HA -0.191 4.290 4.480 0.001 0.000 0.261 281 M C 2.158 178.478 176.300 0.032 0.000 1.064 281 M CA 1.699 57.019 55.300 0.033 0.000 1.102 281 M CB -0.034 32.581 32.600 0.024 0.000 1.369 281 M HN 0.172 nan 8.290 nan 0.000 0.408 282 R N -0.276 120.237 120.500 0.021 0.000 2.096 282 R HA -0.086 4.254 4.340 0.001 0.000 0.235 282 R C 2.252 178.556 176.300 0.007 0.000 1.127 282 R CA 1.403 57.511 56.100 0.012 0.000 0.968 282 R CB -0.451 29.852 30.300 0.006 0.000 0.861 282 R HN 0.501 nan 8.270 nan 0.000 0.440 283 A N 0.463 123.291 122.820 0.013 0.000 1.898 283 A HA -0.092 4.228 4.320 0.001 0.000 0.216 283 A C 2.300 179.888 177.584 0.007 0.000 1.181 283 A CA 1.166 53.204 52.037 0.002 0.000 0.620 283 A CB -0.425 18.585 19.000 0.017 0.000 0.819 283 A HN 0.109 nan 8.150 nan 0.000 0.442 284 V N 0.072 120.034 119.914 0.079 0.000 2.295 284 V HA -0.263 3.857 4.120 0.001 0.000 0.246 284 V C 2.453 178.624 176.094 0.129 0.000 1.049 284 V CA 2.277 64.695 62.300 0.197 0.000 1.024 284 V CB -0.770 31.166 31.823 0.188 0.000 0.648 284 V HN 0.620 nan 8.190 nan 0.000 0.447 285 E N 0.024 120.262 120.200 0.063 0.000 2.051 285 E HA -0.222 4.129 4.350 0.001 0.000 0.192 285 E C 2.346 178.937 176.600 -0.014 0.000 0.991 285 E CA 1.364 57.786 56.400 0.036 0.000 0.799 285 E CB -0.314 29.399 29.700 0.022 0.000 0.748 285 E HN 0.589 nan 8.360 nan 0.000 0.449 286 A N 1.752 124.547 122.820 -0.043 0.000 1.902 286 A HA -0.195 4.125 4.320 0.001 0.000 0.217 286 A C 2.018 179.507 177.584 -0.158 0.000 1.181 286 A CA 1.404 53.394 52.037 -0.078 0.000 0.623 286 A CB -0.346 18.612 19.000 -0.069 0.000 0.818 286 A HN 0.115 nan 8.150 nan 0.000 0.443 287 R N -2.301 118.023 120.500 -0.293 0.000 2.223 287 R HA 0.101 4.441 4.340 0.001 0.000 0.198 287 R C 0.704 176.523 176.300 -0.801 0.000 0.984 287 R CA 0.992 56.733 56.100 -0.598 0.000 1.018 287 R CB -0.339 29.431 30.300 -0.882 0.000 0.945 287 R HN 0.700 nan 8.270 nan 0.000 0.479 288 Y N 0.012 120.312 120.300 0.000 0.000 2.432 288 Y HA 0.349 4.900 4.550 0.001 0.000 0.252 288 Y C 0.843 176.743 175.900 -0.000 0.000 1.097 288 Y CA -0.489 57.611 58.100 -0.000 0.000 1.250 288 Y CB 0.917 39.377 38.460 -0.000 0.000 1.245 288 Y HN -0.182 nan 8.280 nan 0.000 0.522 289 L N 2.943 124.216 121.223 0.084 0.000 2.295 289 L HA 0.267 4.607 4.340 0.001 0.000 0.288 289 L C -0.440 176.448 176.870 0.030 0.000 1.079 289 L CA 0.334 55.209 54.840 0.058 0.000 0.830 289 L CB 0.301 42.383 42.059 0.037 0.000 1.200 289 L HN 0.177 nan 8.230 nan 0.000 0.438 290 K N 0.000 120.421 120.400 0.035 0.000 2.780 290 K HA 0.000 4.320 4.320 0.001 0.000 0.191 290 K CA 0.000 56.299 56.287 0.020 0.000 0.838 290 K CB 0.000 32.514 32.500 0.024 0.000 1.064 290 K HN 0.000 nan 8.250 nan 0.000 0.543