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 1aym_1_1 DATA FIRST_RESID 1 DATA SEQUENCE NPVERYVDEV LNEVLVVPNI NQSHPTTSNA APVLDAAETG HTNKIQPEDT DATA SEQUENCE IETRYVQSSQ TLDEMSVESF LGRSGCIHES VLDIVDNYND QSFTKWNINL DATA SEQUENCE QEMAQIRRKF EMFTYARFDS EITMVPSVAA KDGHIGHIVM QYMYVPPGAP DATA SEQUENCE IPTTRDDYAW QSGTNASVFW QHGQPFPRFS LPFLSIASAY YMFYDGYDGD DATA SEQUENCE TYKSRYGTVV TNDMGTLCSR IVTSEQLHKV KVVTRIYHKA KHTKAWCPRP DATA SEQUENCE PRAVQYSHTH TTNYKLSSEV HNDVAIRPRT NLTTV 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.532 175.510 0.036 0.000 1.280 1 N CA 0.000 53.064 53.050 0.024 0.000 0.885 1 N CB 0.000 38.502 38.487 0.025 0.000 1.341 2 P HA -0.090 nan 4.420 nan 0.000 0.226 2 P C 0.985 178.336 177.300 0.085 0.000 1.146 2 P CA 0.820 63.949 63.100 0.049 0.000 0.773 2 P CB 0.666 32.381 31.700 0.026 0.000 0.772 3 V N 0.243 120.204 119.914 0.077 0.000 2.599 3 V HA -0.073 4.047 4.120 0.000 0.000 0.245 3 V C 2.734 178.921 176.094 0.155 0.000 1.046 3 V CA 1.323 63.697 62.300 0.122 0.000 1.065 3 V CB -0.986 30.876 31.823 0.066 0.000 0.703 3 V HN 0.140 nan 8.190 nan 0.000 0.464 4 E N 0.727 120.981 120.200 0.089 0.000 2.106 4 E HA -0.203 4.147 4.350 0.000 0.000 0.192 4 E C 2.397 179.029 176.600 0.053 0.000 0.984 4 E CA 1.030 57.467 56.400 0.062 0.000 0.806 4 E CB 0.018 29.740 29.700 0.037 0.000 0.750 4 E HN 0.516 nan 8.360 nan 0.000 0.458 5 R N -0.553 119.986 120.500 0.065 0.000 2.120 5 R HA -0.170 4.170 4.340 0.000 0.000 0.234 5 R C 2.344 178.685 176.300 0.067 0.000 1.123 5 R CA 1.442 57.575 56.100 0.053 0.000 0.975 5 R CB -0.485 29.849 30.300 0.057 0.000 0.866 5 R HN 0.318 nan 8.270 nan 0.000 0.446 6 Y N 1.423 121.724 120.300 0.002 0.000 2.145 6 Y HA -0.202 4.348 4.550 0.000 0.000 0.286 6 Y C 2.067 177.968 175.900 0.002 0.000 1.145 6 Y CA 1.197 59.299 58.100 0.002 0.000 1.148 6 Y CB -0.384 38.078 38.460 0.003 0.000 0.981 6 Y HN -0.258 nan 8.280 nan 0.000 0.507 7 V N 0.834 120.643 119.914 -0.174 0.000 2.392 7 V HA -0.307 3.813 4.120 0.000 0.000 0.249 7 V C 2.018 177.994 176.094 -0.197 0.000 1.059 7 V CA 2.221 64.382 62.300 -0.231 0.000 1.051 7 V CB -0.720 31.073 31.823 -0.051 0.000 0.658 7 V HN 0.387 nan 8.190 nan 0.000 0.455 8 D N -0.254 120.077 120.400 -0.114 0.000 2.178 8 D HA -0.148 4.492 4.640 0.000 0.000 0.201 8 D C 2.234 178.470 176.300 -0.107 0.000 0.980 8 D CA 1.127 55.077 54.000 -0.083 0.000 0.842 8 D CB -0.109 40.667 40.800 -0.041 0.000 0.948 8 D HN 0.568 nan 8.370 nan 0.000 0.472 9 E N 0.083 120.196 120.200 -0.145 0.000 2.047 9 E HA -0.101 4.249 4.350 0.000 0.000 0.191 9 E C 2.287 178.784 176.600 -0.172 0.000 0.987 9 E CA 0.615 56.934 56.400 -0.133 0.000 0.799 9 E CB 0.150 29.781 29.700 -0.114 0.000 0.752 9 E HN 0.072 nan 8.360 nan 0.000 0.449 10 V N 1.478 121.212 119.914 -0.300 0.000 2.343 10 V HA -0.234 3.886 4.120 0.000 0.000 0.247 10 V C 2.188 178.196 176.094 -0.144 0.000 1.051 10 V CA 1.449 63.599 62.300 -0.250 0.000 1.036 10 V CB -0.371 31.237 31.823 -0.360 0.000 0.654 10 V HN 0.277 nan 8.190 nan 0.000 0.451 11 L N -0.657 120.487 121.223 -0.132 0.000 2.509 11 L HA 0.160 4.500 4.340 0.000 0.000 0.222 11 L C 0.593 177.424 176.870 -0.064 0.000 1.123 11 L CA 0.451 55.241 54.840 -0.083 0.000 0.856 11 L CB -0.683 41.333 42.059 -0.072 0.000 0.985 11 L HN 0.495 nan 8.230 nan 0.000 0.456 12 N N 0.899 119.558 118.700 -0.069 0.000 2.780 12 N HA -0.180 4.560 4.740 0.000 0.000 0.247 12 N C -0.275 175.211 175.510 -0.040 0.000 1.076 12 N CA 0.363 53.384 53.050 -0.049 0.000 0.688 12 N CB -0.802 37.661 38.487 -0.040 0.000 0.957 12 N HN 0.474 nan 8.380 nan 0.000 0.551 13 E N -0.391 119.784 120.200 -0.042 0.000 3.385 13 E HA 0.132 4.482 4.350 0.000 0.000 0.206 13 E C 0.589 177.173 176.600 -0.027 0.000 0.997 13 E CA -0.201 56.180 56.400 -0.033 0.000 1.278 13 E CB 0.809 30.490 29.700 -0.032 0.000 1.165 13 E HN 0.145 nan 8.360 nan 0.000 0.452 14 V N 0.252 120.150 119.914 -0.026 0.000 2.488 14 V HA -0.056 4.064 4.120 0.000 0.000 0.246 14 V C 0.853 176.937 176.094 -0.016 0.000 1.046 14 V CA 1.134 63.422 62.300 -0.020 0.000 1.053 14 V CB -0.035 31.777 31.823 -0.018 0.000 0.679 14 V HN 0.362 nan 8.190 nan 0.000 0.458 15 L N 1.818 123.031 121.223 -0.018 0.000 2.324 15 L HA 0.491 4.831 4.340 0.000 0.000 0.274 15 L C -0.580 176.281 176.870 -0.016 0.000 1.012 15 L CA -0.533 54.297 54.840 -0.016 0.000 0.859 15 L CB 1.434 43.482 42.059 -0.018 0.000 1.224 15 L HN 0.072 nan 8.230 nan 0.000 0.429 16 V N 1.311 121.217 119.914 -0.013 0.000 2.644 16 V HA 0.629 4.749 4.120 0.000 0.000 0.295 16 V C 0.463 176.551 176.094 -0.010 0.000 1.053 16 V CA -0.777 61.516 62.300 -0.012 0.000 0.987 16 V CB 1.689 33.506 31.823 -0.009 0.000 1.006 16 V HN 0.456 nan 8.190 nan 0.000 0.472 17 V N 2.076 121.982 119.914 -0.012 0.000 2.686 17 V HA 0.683 4.803 4.120 0.000 0.000 0.295 17 V C -1.967 174.124 176.094 -0.005 0.000 1.057 17 V CA -1.620 60.674 62.300 -0.011 0.000 1.012 17 V CB 0.545 32.359 31.823 -0.016 0.000 1.006 17 V HN 0.934 nan 8.190 nan 0.000 0.477 18 P HA 0.267 nan 4.420 nan 0.000 0.272 18 P C -0.614 176.694 177.300 0.012 0.000 1.230 18 P CA -0.216 62.890 63.100 0.010 0.000 0.788 18 P CB 0.298 32.005 31.700 0.011 0.000 0.949 19 N N 0.518 119.239 118.700 0.035 0.000 2.424 19 N HA 0.212 4.952 4.740 0.000 0.000 0.257 19 N C -0.106 175.436 175.510 0.054 0.000 1.250 19 N CA -0.145 52.932 53.050 0.045 0.000 0.946 19 N CB 0.167 38.738 38.487 0.140 0.000 1.175 19 N HN 0.261 nan 8.380 nan 0.000 0.477 20 I N 1.585 122.182 120.570 0.044 0.000 2.336 20 I HA 0.234 4.404 4.170 0.000 0.000 0.292 20 I C 0.106 176.310 176.117 0.145 0.000 0.991 20 I CA -0.458 60.873 61.300 0.052 0.000 1.227 20 I CB 0.251 38.255 38.000 0.005 0.000 1.366 20 I HN 0.325 nan 8.210 nan 0.000 0.466 21 N N 4.446 123.215 118.700 0.115 0.000 2.492 21 N HA 0.262 5.002 4.740 0.000 0.000 0.289 21 N C -0.177 175.363 175.510 0.050 0.000 1.133 21 N CA -0.691 52.435 53.050 0.125 0.000 0.961 21 N CB 1.111 39.622 38.487 0.040 0.000 1.186 21 N HN 0.514 nan 8.380 nan 0.000 0.493 22 Q N 1.157 120.974 119.800 0.027 0.000 2.337 22 Q HA 0.165 4.505 4.340 0.000 0.000 0.270 22 Q C -0.730 175.118 176.000 -0.253 0.000 1.002 22 Q CA -0.128 55.624 55.803 -0.085 0.000 0.888 22 Q CB 0.472 29.172 28.738 -0.063 0.000 1.222 22 Q HN 0.755 nan 8.270 nan 0.000 0.400 23 S N 3.295 118.785 115.700 -0.350 0.000 2.677 23 S HA 0.638 5.108 4.470 0.000 0.000 0.304 23 S C -0.864 173.339 174.600 -0.661 0.000 1.108 23 S CA -0.891 57.063 58.200 -0.410 0.000 0.944 23 S CB 1.587 64.697 63.200 -0.149 0.000 1.127 23 S HN 0.714 nan 8.310 nan 0.000 0.511 24 H N -0.621 118.453 119.070 0.006 0.000 2.908 24 H HA 0.592 5.148 4.556 0.000 0.000 0.350 24 H C -2.808 172.522 175.328 0.004 0.000 1.217 24 H CA -1.701 54.350 56.048 0.005 0.000 1.168 24 H CB 0.611 30.374 29.762 0.002 0.000 1.891 24 H HN 0.459 nan 8.280 nan 0.000 0.566 25 P HA 0.089 nan 4.420 nan 0.000 0.271 25 P C -0.252 177.086 177.300 0.063 0.000 1.218 25 P CA -0.005 63.137 63.100 0.069 0.000 0.780 25 P CB 0.510 32.242 31.700 0.054 0.000 0.901 26 T N -2.165 112.413 114.554 0.040 0.000 2.903 26 T HA 0.643 4.993 4.350 0.000 0.000 0.299 26 T C -0.864 173.848 174.700 0.020 0.000 1.093 26 T CA -0.656 61.463 62.100 0.032 0.000 1.002 26 T CB 1.200 70.087 68.868 0.031 0.000 1.127 26 T HN 0.230 nan 8.240 nan 0.000 0.488 27 T N 1.700 116.263 114.554 0.016 0.000 3.038 27 T HA 0.672 5.022 4.350 0.000 0.000 0.344 27 T C -0.748 173.958 174.700 0.009 0.000 1.054 27 T CA -0.653 61.454 62.100 0.011 0.000 1.092 27 T CB 0.837 69.711 68.868 0.009 0.000 1.031 27 T HN 0.878 nan 8.240 nan 0.000 0.482 28 S N 1.823 117.528 115.700 0.009 0.000 2.618 28 S HA 0.486 4.956 4.470 0.000 0.000 0.277 28 S C 0.145 174.748 174.600 0.006 0.000 1.138 28 S CA -0.805 57.400 58.200 0.008 0.000 0.844 28 S CB 1.015 64.221 63.200 0.009 0.000 1.127 28 S HN 0.624 nan 8.310 nan 0.000 0.474 29 N N 1.278 119.982 118.700 0.006 0.000 2.336 29 N HA 0.306 5.046 4.740 0.000 0.000 0.189 29 N C -0.045 175.468 175.510 0.005 0.000 1.113 29 N CA 0.065 53.118 53.050 0.005 0.000 0.858 29 N CB 0.320 38.810 38.487 0.004 0.000 0.970 29 N HN 0.548 nan 8.380 nan 0.000 0.471 30 A N 0.461 123.285 122.820 0.006 0.000 2.252 30 A HA 0.746 5.066 4.320 0.000 0.000 0.309 30 A C -0.154 177.434 177.584 0.007 0.000 1.285 30 A CA -0.749 51.292 52.037 0.006 0.000 0.900 30 A CB 0.239 19.243 19.000 0.006 0.000 1.157 30 A HN 0.328 nan 8.150 nan 0.000 0.536 31 A N 5.133 127.957 122.820 0.006 0.000 2.786 31 A HA 0.643 4.963 4.320 0.000 0.000 0.346 31 A C -1.646 175.942 177.584 0.006 0.000 1.265 31 A CA -1.355 50.686 52.037 0.006 0.000 0.858 31 A CB 0.188 19.192 19.000 0.006 0.000 1.118 31 A HN 0.536 nan 8.150 nan 0.000 0.482 32 P HA -0.154 nan 4.420 nan 0.000 0.219 32 P C 1.552 178.856 177.300 0.006 0.000 1.146 32 P CA 1.760 64.863 63.100 0.006 0.000 0.808 32 P CB -0.231 31.473 31.700 0.005 0.000 0.779 33 V N -4.117 115.801 119.914 0.005 0.000 2.970 33 V HA -0.019 4.101 4.120 0.000 0.000 0.260 33 V C 1.094 177.192 176.094 0.006 0.000 1.100 33 V CA 0.736 63.039 62.300 0.005 0.000 1.122 33 V CB -1.257 30.568 31.823 0.004 0.000 0.721 33 V HN -0.075 nan 8.190 nan 0.000 0.483 34 L N 1.235 122.462 121.223 0.007 0.000 2.307 34 L HA 0.730 5.070 4.340 0.000 0.000 0.282 34 L C -0.221 176.656 176.870 0.011 0.000 1.051 34 L CA 0.062 54.906 54.840 0.008 0.000 0.804 34 L CB 1.370 43.433 42.059 0.007 0.000 1.197 34 L HN 0.277 nan 8.230 nan 0.000 0.431 35 D N 1.074 121.481 120.400 0.013 0.000 3.145 35 D HA 0.697 5.337 4.640 0.000 0.000 0.345 35 D C -1.784 174.527 176.300 0.018 0.000 1.391 35 D CA -0.321 53.690 54.000 0.019 0.000 0.930 35 D CB 1.677 42.491 40.800 0.023 0.000 1.451 35 D HN 0.509 nan 8.370 nan 0.000 0.555 36 A N -0.030 122.805 122.820 0.025 0.000 2.569 36 A HA 0.659 4.979 4.320 0.000 0.000 0.282 36 A C 0.225 177.819 177.584 0.016 0.000 1.165 36 A CA 0.242 52.289 52.037 0.018 0.000 0.747 36 A CB 0.945 19.957 19.000 0.020 0.000 1.215 36 A HN 0.611 nan 8.150 nan 0.000 0.431 37 A N 1.731 124.554 122.820 0.006 0.000 2.125 37 A HA -0.018 4.302 4.320 0.000 0.000 0.219 37 A C 1.479 179.048 177.584 -0.025 0.000 1.156 37 A CA 1.849 53.883 52.037 -0.004 0.000 0.671 37 A CB -0.263 18.733 19.000 -0.006 0.000 0.794 37 A HN 0.804 nan 8.150 nan 0.000 0.459 38 E N -0.215 119.973 120.200 -0.020 0.000 2.160 38 E HA -0.159 4.191 4.350 0.000 0.000 0.195 38 E C 2.164 178.728 176.600 -0.059 0.000 0.991 38 E CA 1.749 58.130 56.400 -0.031 0.000 0.810 38 E CB -0.586 29.104 29.700 -0.016 0.000 0.742 38 E HN 0.837 nan 8.360 nan 0.000 0.466 39 T N -3.250 111.268 114.554 -0.060 0.000 2.929 39 T HA -0.044 4.306 4.350 0.000 0.000 0.271 39 T C 1.779 176.260 174.700 -0.365 0.000 1.085 39 T CA 0.943 62.969 62.100 -0.123 0.000 1.125 39 T CB -0.266 68.616 68.868 0.023 0.000 0.874 39 T HN 0.335 nan 8.240 nan 0.000 0.494 40 G N 0.905 109.540 108.800 -0.274 0.000 2.175 40 G HA2 -0.189 3.771 3.960 0.000 0.000 0.244 40 G HA3 -0.189 3.771 3.960 0.000 0.000 0.244 40 G C -0.058 174.650 174.900 -0.320 0.000 0.982 40 G CA 0.138 45.061 45.100 -0.295 0.000 0.641 40 G HN 0.760 nan 8.290 nan 0.000 0.527 41 H N 0.220 119.292 119.070 0.004 0.000 2.567 41 H HA 0.622 5.178 4.556 0.000 0.000 0.345 41 H C -0.066 175.262 175.328 0.001 0.000 1.169 41 H CA 0.173 56.223 56.048 0.004 0.000 1.227 41 H CB 1.302 31.067 29.762 0.005 0.000 1.607 41 H HN 0.090 nan 8.280 nan 0.000 0.534 42 T N 2.093 116.728 114.554 0.134 0.000 2.806 42 T HA 0.030 4.380 4.350 0.000 0.000 0.290 42 T C 0.758 175.493 174.700 0.058 0.000 0.966 42 T CA -0.722 61.418 62.100 0.066 0.000 1.060 42 T CB 0.523 69.416 68.868 0.042 0.000 0.927 42 T HN 0.382 nan 8.240 nan 0.000 0.485 43 N N 2.801 121.525 118.700 0.040 0.000 2.452 43 N HA 0.001 4.741 4.740 0.000 0.000 0.266 43 N C 0.489 176.009 175.510 0.017 0.000 1.209 43 N CA -0.101 52.966 53.050 0.028 0.000 0.929 43 N CB 0.567 39.067 38.487 0.020 0.000 1.063 43 N HN 0.252 nan 8.380 nan 0.000 0.472 44 K N 3.458 123.865 120.400 0.011 0.000 2.627 44 K HA 0.133 4.453 4.320 0.000 0.000 0.212 44 K C 0.301 176.902 176.600 0.002 0.000 1.041 44 K CA -0.396 55.894 56.287 0.004 0.000 1.205 44 K CB -0.878 31.621 32.500 -0.002 0.000 0.936 44 K HN 0.606 nan 8.250 nan 0.000 0.489 45 I N 1.600 122.172 120.570 0.003 0.000 2.692 45 I HA -0.129 4.041 4.170 0.000 0.000 0.284 45 I C 0.077 176.193 176.117 -0.001 0.000 1.159 45 I CA 0.437 61.738 61.300 0.002 0.000 1.423 45 I CB 0.483 38.485 38.000 0.002 0.000 1.380 45 I HN 0.109 nan 8.210 nan 0.000 0.580 46 Q N 7.978 127.777 119.800 -0.002 0.000 2.445 46 Q HA 0.412 4.752 4.340 0.000 0.000 0.281 46 Q C -1.940 174.057 176.000 -0.005 0.000 1.101 46 Q CA -1.781 54.020 55.803 -0.003 0.000 0.833 46 Q CB 0.974 29.710 28.738 -0.002 0.000 1.416 46 Q HN 0.406 nan 8.270 nan 0.000 0.451 47 P HA -0.177 nan 4.420 nan 0.000 0.217 47 P C 0.271 177.564 177.300 -0.012 0.000 1.148 47 P CA 1.412 64.506 63.100 -0.009 0.000 0.828 47 P CB 0.469 32.163 31.700 -0.011 0.000 0.783 48 E N -0.219 119.974 120.200 -0.012 0.000 2.338 48 E HA -0.128 4.222 4.350 0.000 0.000 0.197 48 E C 1.545 178.136 176.600 -0.015 0.000 1.007 48 E CA 0.911 57.299 56.400 -0.019 0.000 0.849 48 E CB -0.540 29.149 29.700 -0.017 0.000 0.774 48 E HN 0.359 nan 8.360 nan 0.000 0.506 49 D N -0.855 119.540 120.400 -0.007 0.000 2.305 49 D HA -0.040 4.600 4.640 0.000 0.000 0.206 49 D C 1.675 177.974 176.300 -0.002 0.000 0.974 49 D CA 1.463 55.461 54.000 -0.002 0.000 0.871 49 D CB 0.234 41.034 40.800 0.000 0.000 0.947 49 D HN 0.324 nan 8.370 nan 0.000 0.516 50 T N -1.759 112.792 114.554 -0.005 0.000 2.971 50 T HA 0.250 4.600 4.350 0.000 0.000 0.252 50 T C 0.996 175.693 174.700 -0.005 0.000 1.022 50 T CA -0.319 61.779 62.100 -0.003 0.000 0.980 50 T CB 0.219 69.085 68.868 -0.003 0.000 1.044 50 T HN 0.206 nan 8.240 nan 0.000 0.501 51 I N -2.327 118.237 120.570 -0.010 0.000 3.191 51 I HA 0.660 4.830 4.170 0.000 0.000 0.313 51 I C -1.518 174.586 176.117 -0.021 0.000 1.193 51 I CA -1.464 59.829 61.300 -0.011 0.000 0.968 51 I CB 2.228 40.221 38.000 -0.012 0.000 1.262 51 I HN -0.245 nan 8.210 nan 0.000 0.456 52 E N 2.761 122.948 120.200 -0.022 0.000 2.052 52 E HA 0.283 4.633 4.350 0.000 0.000 0.283 52 E C -0.589 175.984 176.600 -0.046 0.000 1.071 52 E CA -0.438 55.937 56.400 -0.042 0.000 0.851 52 E CB 1.057 30.743 29.700 -0.023 0.000 1.066 52 E HN 0.710 nan 8.360 nan 0.000 0.396 53 T N 0.943 115.459 114.554 -0.063 0.000 2.927 53 T HA 0.518 4.868 4.350 0.000 0.000 0.281 53 T C 0.320 174.994 174.700 -0.044 0.000 0.998 53 T CA -1.080 60.995 62.100 -0.043 0.000 1.019 53 T CB 1.362 70.211 68.868 -0.032 0.000 1.061 53 T HN 0.464 nan 8.240 nan 0.000 0.518 54 R N -0.214 120.278 120.500 -0.013 0.000 2.700 54 R HA 0.559 4.899 4.340 0.000 0.000 0.253 54 R C -1.025 175.317 176.300 0.069 0.000 1.091 54 R CA -1.105 55.006 56.100 0.018 0.000 1.104 54 R CB 0.428 30.733 30.300 0.010 0.000 1.202 54 R HN 0.641 nan 8.270 nan 0.000 0.532 55 Y N 1.062 121.342 120.300 -0.034 0.000 2.316 55 Y HA 0.425 4.975 4.550 0.000 0.000 0.331 55 Y C -1.254 174.635 175.900 -0.020 0.000 1.083 55 Y CA -0.705 57.380 58.100 -0.026 0.000 1.206 55 Y CB 1.034 39.484 38.460 -0.017 0.000 1.195 55 Y HN 0.322 nan 8.280 nan 0.000 0.497 56 V N 6.920 126.569 119.914 -0.441 0.000 2.623 56 V HA 0.266 4.386 4.120 0.000 0.000 0.304 56 V C -0.764 175.021 176.094 -0.515 0.000 1.054 56 V CA -1.087 60.936 62.300 -0.460 0.000 0.882 56 V CB 1.810 33.518 31.823 -0.193 0.000 1.002 56 V HN 0.699 nan 8.190 nan 0.000 0.424 57 Q N 2.042 121.537 119.800 -0.508 0.000 2.314 57 Q HA 0.397 4.737 4.340 0.000 0.000 0.257 57 Q C -0.114 175.799 176.000 -0.145 0.000 0.975 57 Q CA -0.101 55.532 55.803 -0.283 0.000 0.933 57 Q CB 1.262 29.873 28.738 -0.211 0.000 1.195 57 Q HN 0.794 nan 8.270 nan 0.000 0.426 58 S N 1.136 116.786 115.700 -0.084 0.000 2.565 58 S HA 0.162 4.632 4.470 0.000 0.000 0.276 58 S C 0.333 174.908 174.600 -0.042 0.000 1.326 58 S CA -0.364 57.803 58.200 -0.056 0.000 1.045 58 S CB 1.042 64.221 63.200 -0.034 0.000 0.918 58 S HN 0.575 nan 8.310 nan 0.000 0.505 59 S N 1.713 117.389 115.700 -0.040 0.000 2.819 59 S HA 0.173 4.643 4.470 0.000 0.000 0.249 59 S C -0.251 174.332 174.600 -0.028 0.000 1.030 59 S CA -0.399 57.782 58.200 -0.032 0.000 1.052 59 S CB 0.400 63.580 63.200 -0.035 0.000 1.017 59 S HN 0.564 nan 8.310 nan 0.000 0.576 60 Q N 2.274 122.057 119.800 -0.028 0.000 2.259 60 Q HA 0.552 4.892 4.340 0.000 0.000 0.246 60 Q C 0.288 176.275 176.000 -0.023 0.000 0.920 60 Q CA -0.086 55.702 55.803 -0.025 0.000 0.895 60 Q CB 0.930 29.653 28.738 -0.025 0.000 1.220 60 Q HN 0.358 nan 8.270 nan 0.000 0.439 61 T N -2.048 112.492 114.554 -0.022 0.000 2.907 61 T HA 0.587 4.937 4.350 0.000 0.000 0.292 61 T C 0.143 174.830 174.700 -0.021 0.000 1.043 61 T CA -0.882 61.205 62.100 -0.021 0.000 1.003 61 T CB 0.618 69.472 68.868 -0.023 0.000 1.084 61 T HN 0.496 nan 8.240 nan 0.000 0.483 62 L N 0.920 122.130 121.223 -0.021 0.000 2.667 62 L HA 0.244 4.584 4.340 0.000 0.000 0.232 62 L C 1.189 178.046 176.870 -0.022 0.000 1.138 62 L CA -0.149 54.678 54.840 -0.023 0.000 0.921 62 L CB -0.385 41.659 42.059 -0.025 0.000 1.180 62 L HN 0.633 nan 8.230 nan 0.000 0.487 63 D N 0.966 121.354 120.400 -0.020 0.000 2.116 63 D HA -0.277 4.363 4.640 0.000 0.000 0.193 63 D C 1.921 178.213 176.300 -0.012 0.000 0.998 63 D CA 1.412 55.401 54.000 -0.018 0.000 0.836 63 D CB 0.094 40.882 40.800 -0.020 0.000 0.951 63 D HN 0.340 nan 8.370 nan 0.000 0.449 64 E N -0.687 119.507 120.200 -0.009 0.000 2.338 64 E HA -0.053 4.297 4.350 0.000 0.000 0.197 64 E C 1.443 178.052 176.600 0.014 0.000 1.007 64 E CA 0.362 56.763 56.400 0.003 0.000 0.849 64 E CB 0.037 29.739 29.700 0.002 0.000 0.774 64 E HN 0.293 nan 8.360 nan 0.000 0.506 65 M N 0.662 120.258 119.600 -0.006 0.000 2.495 65 M HA 0.040 4.521 4.480 0.000 0.000 0.237 65 M C 0.669 176.953 176.300 -0.027 0.000 1.131 65 M CA -0.182 55.103 55.300 -0.025 0.000 1.032 65 M CB 0.448 33.018 32.600 -0.049 0.000 1.513 65 M HN -0.037 nan 8.290 nan 0.000 0.488 66 S N -0.390 115.305 115.700 -0.010 0.000 2.576 66 S HA 0.117 4.587 4.470 0.000 0.000 0.272 66 S C 1.231 175.835 174.600 0.006 0.000 1.352 66 S CA -0.839 57.350 58.200 -0.018 0.000 1.021 66 S CB 1.268 64.456 63.200 -0.021 0.000 0.887 66 S HN 0.089 nan 8.310 nan 0.000 0.542 67 V N 1.428 121.322 119.914 -0.034 0.000 2.407 67 V HA -0.135 3.985 4.120 0.000 0.000 0.248 67 V C 2.799 178.874 176.094 -0.031 0.000 1.055 67 V CA 2.392 64.668 62.300 -0.041 0.000 1.049 67 V CB -1.244 30.451 31.823 -0.213 0.000 0.662 67 V HN 1.018 nan 8.190 nan 0.000 0.455 68 E N 0.279 120.451 120.200 -0.046 0.000 2.085 68 E HA -0.219 4.131 4.350 0.000 0.000 0.194 68 E C 2.442 179.022 176.600 -0.034 0.000 0.994 68 E CA 1.812 58.184 56.400 -0.046 0.000 0.801 68 E CB -0.461 29.223 29.700 -0.028 0.000 0.743 68 E HN 0.498 nan 8.360 nan 0.000 0.453 69 S N -1.273 114.428 115.700 0.002 0.000 2.355 69 S HA -0.128 4.342 4.470 0.000 0.000 0.222 69 S C 1.813 176.442 174.600 0.047 0.000 1.031 69 S CA 1.027 59.236 58.200 0.016 0.000 0.993 69 S CB -0.629 62.589 63.200 0.030 0.000 0.859 69 S HN 0.426 nan 8.310 nan 0.000 0.453 70 F N 2.037 121.937 119.950 -0.083 0.000 2.095 70 F HA 0.069 4.596 4.527 0.000 0.000 0.298 70 F C 1.660 177.372 175.800 -0.148 0.000 1.104 70 F CA 1.555 59.504 58.000 -0.085 0.000 1.232 70 F CB -0.257 38.720 39.000 -0.039 0.000 0.987 70 F HN 0.218 nan 8.300 nan 0.000 0.475 71 L N -0.972 120.111 121.223 -0.232 0.000 2.607 71 L HA 0.233 4.573 4.340 0.000 0.000 0.228 71 L C 1.805 178.500 176.870 -0.292 0.000 1.123 71 L CA 0.484 55.041 54.840 -0.473 0.000 0.890 71 L CB -0.595 41.106 42.059 -0.595 0.000 1.103 71 L HN 0.181 nan 8.230 nan 0.000 0.468 72 G N 0.921 109.611 108.800 -0.183 0.000 3.474 72 G HA2 0.226 4.186 3.960 0.000 0.000 0.269 72 G HA3 0.226 4.186 3.960 0.000 0.000 0.269 72 G C 0.250 175.078 174.900 -0.120 0.000 1.339 72 G CA -0.259 44.758 45.100 -0.139 0.000 1.258 72 G HN 0.179 nan 8.290 nan 0.000 0.560 73 R N -0.048 120.373 120.500 -0.131 0.000 2.561 73 R HA 0.406 4.746 4.340 0.000 0.000 0.297 73 R C -0.446 175.812 176.300 -0.070 0.000 0.969 73 R CA -0.488 55.552 56.100 -0.100 0.000 0.879 73 R CB 1.842 32.080 30.300 -0.104 0.000 1.178 73 R HN 0.118 nan 8.270 nan 0.000 0.445 74 S N 1.243 116.910 115.700 -0.055 0.000 2.465 74 S HA 0.406 4.876 4.470 0.000 0.000 0.280 74 S C -0.068 174.585 174.600 0.088 0.000 1.232 74 S CA -0.239 57.959 58.200 -0.002 0.000 1.066 74 S CB 0.285 63.458 63.200 -0.046 0.000 0.929 74 S HN 0.709 nan 8.310 nan 0.000 0.494 75 G N 2.475 111.358 108.800 0.140 0.000 2.498 75 G HA2 0.448 4.408 3.960 0.000 0.000 0.312 75 G HA3 0.448 4.408 3.960 0.000 0.000 0.312 75 G C -0.676 174.258 174.900 0.056 0.000 1.230 75 G CA -0.620 44.566 45.100 0.143 0.000 0.968 75 G HN 0.821 nan 8.290 nan 0.000 0.481 76 C N 2.042 121.257 119.300 -0.141 0.000 2.632 76 C HA 0.410 4.871 4.460 0.000 0.000 0.415 76 C C 1.718 176.518 174.990 -0.316 0.000 1.332 76 C CA -0.171 58.486 59.018 -0.601 0.000 1.874 76 C CB -1.479 25.882 27.740 -0.632 0.000 2.596 76 C HN 0.613 nan 8.230 nan 0.000 0.590 77 I N 1.370 121.749 120.570 -0.318 0.000 4.327 77 I HA 0.455 4.625 4.170 0.000 0.000 0.331 77 I C 0.004 175.997 176.117 -0.208 0.000 1.348 77 I CA 0.073 61.273 61.300 -0.166 0.000 1.152 77 I CB -0.203 37.767 38.000 -0.050 0.000 1.151 77 I HN 0.738 nan 8.210 nan 0.000 0.410 78 H N 1.098 119.849 119.070 -0.530 0.000 3.094 78 H HA 0.446 5.002 4.556 0.000 0.000 0.335 78 H C -1.814 173.168 175.328 -0.578 0.000 1.254 78 H CA -0.574 55.033 56.048 -0.735 0.000 1.240 78 H CB 1.735 30.605 29.762 -1.488 0.000 1.936 78 H HN 0.182 nan 8.280 nan 0.000 0.536 79 E N 2.879 122.396 120.200 -1.138 0.000 2.267 79 E HA 0.276 4.626 4.350 0.000 0.000 0.248 79 E C -1.010 175.036 176.600 -0.923 0.000 0.899 79 E CA -0.708 55.229 56.400 -0.772 0.000 0.764 79 E CB 1.801 31.226 29.700 -0.459 0.000 1.227 79 E HN 0.367 nan 8.360 nan 0.000 0.421 80 S N 2.408 117.709 115.700 -0.665 0.000 2.489 80 S HA 0.302 4.772 4.470 0.000 0.000 0.277 80 S C -0.266 174.247 174.600 -0.146 0.000 1.230 80 S CA -0.508 57.514 58.200 -0.297 0.000 1.053 80 S CB 0.482 63.697 63.200 0.024 0.000 0.955 80 S HN 0.261 nan 8.310 nan 0.000 0.488 81 V N 7.133 126.984 119.914 -0.104 0.000 2.448 81 V HA 0.477 4.597 4.120 0.000 0.000 0.295 81 V C -0.366 175.707 176.094 -0.036 0.000 1.025 81 V CA -0.633 61.627 62.300 -0.066 0.000 0.859 81 V CB 1.457 33.233 31.823 -0.079 0.000 0.988 81 V HN 0.787 nan 8.190 nan 0.000 0.431 82 L N 4.132 125.342 121.223 -0.022 0.000 2.366 82 L HA 0.503 4.843 4.340 0.000 0.000 0.266 82 L C -0.907 175.949 176.870 -0.025 0.000 1.010 82 L CA -0.245 54.575 54.840 -0.033 0.000 0.879 82 L CB 1.482 43.527 42.059 -0.024 0.000 1.228 82 L HN 0.582 nan 8.230 nan 0.000 0.439 83 D N 4.118 124.499 120.400 -0.032 0.000 2.427 83 D HA 0.255 4.895 4.640 0.000 0.000 0.226 83 D C -0.131 176.164 176.300 -0.008 0.000 1.076 83 D CA -0.419 53.574 54.000 -0.012 0.000 0.849 83 D CB 1.123 41.914 40.800 -0.014 0.000 1.052 83 D HN 0.117 nan 8.370 nan 0.000 0.515 84 I N 5.442 126.024 120.570 0.019 0.000 2.406 84 I HA 0.018 4.188 4.170 0.000 0.000 0.293 84 I C 1.267 177.420 176.117 0.059 0.000 1.101 84 I CA 0.034 61.364 61.300 0.049 0.000 1.334 84 I CB 0.554 38.635 38.000 0.135 0.000 1.421 84 I HN 0.275 nan 8.210 nan 0.000 0.513 85 V N 5.570 125.510 119.914 0.044 0.000 2.602 85 V HA 0.016 4.136 4.120 0.000 0.000 0.235 85 V C 1.100 177.226 176.094 0.052 0.000 1.087 85 V CA 1.179 63.504 62.300 0.041 0.000 1.117 85 V CB -0.078 31.759 31.823 0.023 0.000 0.820 85 V HN 0.817 nan 8.190 nan 0.000 0.490 86 D N -2.538 117.893 120.400 0.053 0.000 2.497 86 D HA 0.107 4.747 4.640 0.000 0.000 0.256 86 D C 0.048 176.391 176.300 0.071 0.000 1.273 86 D CA -0.037 53.998 54.000 0.057 0.000 0.812 86 D CB -0.124 40.701 40.800 0.041 0.000 1.190 86 D HN 0.330 nan 8.370 nan 0.000 0.524 87 N N 0.308 119.057 118.700 0.081 0.000 2.621 87 N HA 0.058 4.798 4.740 0.000 0.000 0.271 87 N C -0.653 174.931 175.510 0.124 0.000 1.181 87 N CA -0.422 52.687 53.050 0.099 0.000 0.805 87 N CB 0.550 39.080 38.487 0.071 0.000 1.351 87 N HN -0.103 nan 8.380 nan 0.000 0.539 88 Y N 4.031 124.359 120.300 0.046 0.000 2.128 88 Y HA -0.161 4.389 4.550 0.000 0.000 0.284 88 Y C 1.555 177.507 175.900 0.087 0.000 1.154 88 Y CA 2.284 60.416 58.100 0.052 0.000 1.149 88 Y CB 0.025 38.507 38.460 0.036 0.000 0.976 88 Y HN 0.618 nan 8.280 nan 0.000 0.505 89 N N -0.348 118.471 118.700 0.199 0.000 2.149 89 N HA -0.195 4.545 4.740 0.000 0.000 0.188 89 N C 1.021 176.662 175.510 0.218 0.000 1.019 89 N CA 1.417 54.570 53.050 0.172 0.000 0.857 89 N CB -0.123 38.462 38.487 0.164 0.000 0.997 89 N HN 0.360 nan 8.380 nan 0.000 0.426 90 D N 0.135 120.626 120.400 0.152 0.000 2.240 90 D HA -0.020 4.620 4.640 0.000 0.000 0.206 90 D C 1.282 177.552 176.300 -0.049 0.000 0.963 90 D CA 0.831 54.907 54.000 0.127 0.000 0.863 90 D CB 0.040 40.880 40.800 0.067 0.000 0.973 90 D HN 0.264 nan 8.370 nan 0.000 0.501 91 Q N -0.204 119.553 119.800 -0.072 0.000 2.319 91 Q HA 0.091 4.431 4.340 0.000 0.000 0.202 91 Q C 1.278 177.156 176.000 -0.203 0.000 0.896 91 Q CA 0.090 55.808 55.803 -0.143 0.000 0.942 91 Q CB 0.549 29.236 28.738 -0.084 0.000 1.083 91 Q HN 0.120 nan 8.270 nan 0.000 0.510 92 S N -0.181 115.375 115.700 -0.240 0.000 2.605 92 S HA 0.181 4.651 4.470 0.000 0.000 0.217 92 S C 0.080 174.659 174.600 -0.035 0.000 0.958 92 S CA -0.564 57.446 58.200 -0.317 0.000 0.919 92 S CB -0.238 62.479 63.200 -0.805 0.000 0.780 92 S HN 0.338 nan 8.310 nan 0.000 0.507 93 F N -1.491 118.388 119.950 -0.118 0.000 2.645 93 F HA 0.876 5.403 4.527 0.000 0.000 0.310 93 F C -0.749 175.099 175.800 0.080 0.000 1.102 93 F CA -0.702 57.294 58.000 -0.006 0.000 0.952 93 F CB 1.375 40.428 39.000 0.087 0.000 1.326 93 F HN -0.043 nan 8.300 nan 0.000 0.456 94 T N 0.551 115.160 114.554 0.092 0.000 2.693 94 T HA 0.638 4.988 4.350 0.000 0.000 0.304 94 T C -2.158 172.668 174.700 0.210 0.000 1.471 94 T CA -0.719 61.377 62.100 -0.006 0.000 0.993 94 T CB 1.706 70.569 68.868 -0.008 0.000 1.554 94 T HN 1.154 nan 8.240 nan 0.000 0.496 95 K N 0.153 120.654 120.400 0.167 0.000 2.536 95 K HA 0.705 5.025 4.320 0.000 0.000 0.269 95 K C -2.205 174.542 176.600 0.246 0.000 0.965 95 K CA -1.080 55.326 56.287 0.199 0.000 0.860 95 K CB 2.044 34.620 32.500 0.127 0.000 1.423 95 K HN 0.562 nan 8.250 nan 0.000 0.438 96 W N 2.489 123.777 121.300 -0.020 0.000 3.211 96 W HA 0.357 5.017 4.660 0.000 0.000 0.335 96 W C -1.646 174.805 176.519 -0.114 0.000 1.113 96 W CA -0.687 56.587 57.345 -0.119 0.000 1.235 96 W CB 1.517 30.764 29.460 -0.355 0.000 1.365 96 W HN 0.760 nan 8.180 nan 0.000 0.476 97 N N 6.227 124.584 118.700 -0.572 0.000 2.399 97 N HA 0.168 4.908 4.740 0.000 0.000 0.259 97 N C 0.142 174.878 175.510 -1.291 0.000 1.160 97 N CA -0.170 52.500 53.050 -0.632 0.000 0.946 97 N CB 0.446 38.721 38.487 -0.353 0.000 1.156 97 N HN 0.416 nan 8.380 nan 0.000 0.489 98 I N 3.117 122.993 120.570 -1.157 0.000 2.710 98 I HA -0.076 4.094 4.170 0.000 0.000 0.286 98 I C 0.192 175.811 176.117 -0.830 0.000 1.181 98 I CA 0.297 60.761 61.300 -1.392 0.000 1.430 98 I CB 0.060 37.698 38.000 -0.603 0.000 1.367 98 I HN 0.706 nan 8.210 nan 0.000 0.577 99 N N 4.882 123.156 118.700 -0.709 0.000 3.127 99 N HA 0.336 5.076 4.740 0.000 0.000 0.239 99 N C -1.047 174.356 175.510 -0.179 0.000 1.407 99 N CA -0.894 51.956 53.050 -0.333 0.000 0.891 99 N CB 0.944 39.259 38.487 -0.285 0.000 1.447 99 N HN 0.430 nan 8.380 nan 0.000 0.507 100 L N 0.264 121.322 121.223 -0.275 0.000 3.017 100 L HA 0.322 4.662 4.340 0.000 0.000 0.255 100 L C 0.687 177.393 176.870 -0.273 0.000 1.247 100 L CA -0.163 54.504 54.840 -0.288 0.000 1.038 100 L CB 0.039 41.803 42.059 -0.491 0.000 1.380 100 L HN 0.602 nan 8.230 nan 0.000 0.548 101 Q N -0.310 119.321 119.800 -0.281 0.000 2.352 101 Q HA 0.057 4.398 4.340 0.000 0.000 0.212 101 Q C 1.003 176.846 176.000 -0.261 0.000 0.888 101 Q CA 0.375 55.966 55.803 -0.352 0.000 0.934 101 Q CB 0.830 29.265 28.738 -0.505 0.000 1.093 101 Q HN 0.568 nan 8.270 nan 0.000 0.523 102 E N -0.101 120.027 120.200 -0.120 0.000 2.385 102 E HA 0.068 4.418 4.350 0.000 0.000 0.194 102 E C 0.109 176.662 176.600 -0.077 0.000 1.013 102 E CA 0.395 56.759 56.400 -0.059 0.000 0.866 102 E CB 0.457 30.194 29.700 0.063 0.000 0.832 102 E HN 0.115 nan 8.360 nan 0.000 0.500 103 M N 0.003 119.546 119.600 -0.095 0.000 2.125 103 M HA 0.336 4.816 4.480 0.000 0.000 0.321 103 M C 0.596 176.862 176.300 -0.057 0.000 0.983 103 M CA -0.505 54.751 55.300 -0.074 0.000 0.934 103 M CB 1.109 33.657 32.600 -0.087 0.000 1.542 103 M HN -0.068 nan 8.290 nan 0.000 0.424 104 A N 3.287 126.114 122.820 0.011 0.000 1.948 104 A HA -0.202 4.118 4.320 0.000 0.000 0.220 104 A C 1.895 179.554 177.584 0.126 0.000 1.177 104 A CA 1.723 53.843 52.037 0.138 0.000 0.636 104 A CB -0.347 18.798 19.000 0.241 0.000 0.815 104 A HN 0.867 nan 8.150 nan 0.000 0.449 105 Q N -0.693 119.141 119.800 0.057 0.000 2.014 105 Q HA -0.226 4.114 4.340 0.000 0.000 0.207 105 Q C 2.197 178.216 176.000 0.031 0.000 0.993 105 Q CA 2.086 57.911 55.803 0.037 0.000 0.850 105 Q CB -0.482 28.260 28.738 0.006 0.000 0.916 105 Q HN 0.972 nan 8.270 nan 0.000 0.417 106 I N -2.240 118.350 120.570 0.034 0.000 2.716 106 I HA -0.049 4.121 4.170 0.000 0.000 0.259 106 I C 2.424 178.654 176.117 0.189 0.000 1.172 106 I CA 0.801 62.156 61.300 0.091 0.000 1.478 106 I CB -0.251 37.837 38.000 0.146 0.000 1.104 106 I HN -0.044 nan 8.210 nan 0.000 0.439 107 R N 1.576 122.122 120.500 0.076 0.000 2.083 107 R HA -0.191 4.149 4.340 0.000 0.000 0.237 107 R C 2.619 179.012 176.300 0.155 0.000 1.137 107 R CA 1.808 57.918 56.100 0.017 0.000 0.951 107 R CB -0.332 29.799 30.300 -0.282 0.000 0.851 107 R HN 0.391 nan 8.270 nan 0.000 0.434 108 R N 0.543 121.181 120.500 0.230 0.000 2.096 108 R HA -0.113 4.227 4.340 0.000 0.000 0.235 108 R C 1.971 178.394 176.300 0.205 0.000 1.127 108 R CA 1.731 58.008 56.100 0.295 0.000 0.968 108 R CB 0.056 30.509 30.300 0.256 0.000 0.861 108 R HN 0.214 nan 8.270 nan 0.000 0.440 109 K N -0.573 119.893 120.400 0.110 0.000 2.025 109 K HA -0.128 4.192 4.320 0.000 0.000 0.207 109 K C 1.967 178.633 176.600 0.109 0.000 1.049 109 K CA 1.437 57.727 56.287 0.006 0.000 0.933 109 K CB -0.215 32.015 32.500 -0.451 0.000 0.714 109 K HN 0.152 nan 8.250 nan 0.000 0.438 110 F N 1.990 122.034 119.950 0.156 0.000 2.234 110 F HA -0.092 4.435 4.527 0.000 0.000 0.299 110 F C 1.882 177.887 175.800 0.342 0.000 1.087 110 F CA 1.174 59.335 58.000 0.268 0.000 1.340 110 F CB -0.110 38.969 39.000 0.132 0.000 1.031 110 F HN 0.061 nan 8.300 nan 0.000 0.500 111 E N -0.387 120.061 120.200 0.413 0.000 2.512 111 E HA -0.072 4.278 4.350 0.000 0.000 0.195 111 E C 1.603 178.419 176.600 0.361 0.000 1.083 111 E CA 0.129 56.794 56.400 0.442 0.000 0.873 111 E CB -0.242 29.698 29.700 0.399 0.000 0.897 111 E HN 0.477 nan 8.360 nan 0.000 0.514 112 M N 0.156 119.806 119.600 0.083 0.000 2.563 112 M HA 0.115 4.595 4.480 0.000 0.000 0.231 112 M C -0.631 175.265 176.300 -0.673 0.000 1.136 112 M CA 0.557 55.670 55.300 -0.311 0.000 1.026 112 M CB 0.331 32.653 32.600 -0.464 0.000 1.597 112 M HN -0.052 nan 8.290 nan 0.000 0.495 113 F N -2.310 117.801 119.950 0.269 0.000 2.588 113 F HA 0.315 4.842 4.527 0.000 0.000 0.314 113 F C 1.166 177.146 175.800 0.301 0.000 1.069 113 F CA -0.924 57.226 58.000 0.250 0.000 0.931 113 F CB 1.151 40.316 39.000 0.275 0.000 1.260 113 F HN -0.300 nan 8.300 nan 0.000 0.465 114 T N -0.444 114.319 114.554 0.350 0.000 2.894 114 T HA 0.022 4.372 4.350 0.000 0.000 0.258 114 T C -0.585 174.086 174.700 -0.048 0.000 1.043 114 T CA 1.328 63.471 62.100 0.072 0.000 1.141 114 T CB -0.152 68.534 68.868 -0.303 0.000 0.873 114 T HN 0.326 nan 8.240 nan 0.000 0.449 115 Y N -0.164 120.432 120.300 0.494 0.000 2.512 115 Y HA 0.708 5.258 4.550 0.000 0.000 0.348 115 Y C -0.265 175.999 175.900 0.607 0.000 0.990 115 Y CA -1.825 56.530 58.100 0.424 0.000 1.033 115 Y CB 1.733 40.301 38.460 0.180 0.000 1.259 115 Y HN 0.064 nan 8.280 nan 0.000 0.461 116 A N 2.375 125.635 122.820 0.734 0.000 2.547 116 A HA 0.852 5.172 4.320 0.000 0.000 0.297 116 A C -1.554 176.364 177.584 0.556 0.000 1.056 116 A CA -0.897 51.559 52.037 0.698 0.000 0.688 116 A CB 2.074 21.561 19.000 0.812 0.000 1.282 116 A HN 0.785 nan 8.150 nan 0.000 0.400 117 R N 1.287 122.020 120.500 0.388 0.000 2.532 117 R HA 0.777 5.117 4.340 0.000 0.000 0.297 117 R C -1.695 174.656 176.300 0.085 0.000 0.984 117 R CA -0.458 55.541 56.100 -0.168 0.000 0.884 117 R CB 1.037 31.132 30.300 -0.341 0.000 1.182 117 R HN 1.133 nan 8.270 nan 0.000 0.442 118 F N -0.273 119.750 119.950 0.121 0.000 2.770 118 F HA 0.448 4.975 4.527 0.000 0.000 0.313 118 F C -1.542 174.453 175.800 0.325 0.000 1.154 118 F CA -1.352 56.775 58.000 0.213 0.000 0.923 118 F CB 0.871 40.036 39.000 0.274 0.000 1.301 118 F HN 0.229 nan 8.300 nan 0.000 0.449 119 D N 0.894 121.570 120.400 0.462 0.000 2.294 119 D HA 0.559 5.199 4.640 0.000 0.000 0.250 119 D C -0.889 175.640 176.300 0.382 0.000 1.058 119 D CA -0.215 54.003 54.000 0.363 0.000 0.950 119 D CB 2.021 43.013 40.800 0.321 0.000 1.158 119 D HN 0.561 nan 8.370 nan 0.000 0.453 120 S N 0.184 116.043 115.700 0.265 0.000 2.500 120 S HA 0.269 4.739 4.470 0.000 0.000 0.301 120 S C -0.390 174.163 174.600 -0.079 0.000 1.092 120 S CA -0.815 57.450 58.200 0.107 0.000 1.030 120 S CB 2.073 65.451 63.200 0.296 0.000 1.031 120 S HN 0.392 nan 8.310 nan 0.000 0.483 121 E N 2.599 122.647 120.200 -0.253 0.000 2.133 121 E HA 0.448 4.798 4.350 0.000 0.000 0.274 121 E C -1.438 174.966 176.600 -0.327 0.000 0.930 121 E CA -0.595 55.660 56.400 -0.243 0.000 0.770 121 E CB 0.590 30.172 29.700 -0.197 0.000 1.104 121 E HN 0.366 nan 8.360 nan 0.000 0.403 122 I N 3.592 123.886 120.570 -0.461 0.000 2.378 122 I HA 0.229 4.399 4.170 0.000 0.000 0.291 122 I C -0.314 175.514 176.117 -0.482 0.000 0.992 122 I CA -0.169 60.828 61.300 -0.505 0.000 1.154 122 I CB 2.088 39.624 38.000 -0.773 0.000 1.315 122 I HN 0.392 nan 8.210 nan 0.000 0.448 123 T N 7.152 121.564 114.554 -0.236 0.000 2.841 123 T HA 0.666 5.016 4.350 0.000 0.000 0.283 123 T C -0.276 174.366 174.700 -0.097 0.000 1.000 123 T CA -0.652 61.353 62.100 -0.158 0.000 0.977 123 T CB 1.275 70.061 68.868 -0.137 0.000 0.979 123 T HN 0.316 nan 8.240 nan 0.000 0.446 124 M N 2.481 122.002 119.600 -0.132 0.000 2.383 124 M HA 0.544 5.025 4.480 0.000 0.000 0.325 124 M C -0.956 175.227 176.300 -0.194 0.000 1.092 124 M CA -1.005 54.190 55.300 -0.176 0.000 0.961 124 M CB 2.301 34.684 32.600 -0.362 0.000 1.672 124 M HN 0.227 nan 8.290 nan 0.000 0.438 125 V N 4.272 124.082 119.914 -0.175 0.000 2.284 125 V HA 0.386 4.506 4.120 0.000 0.000 0.274 125 V C -2.476 173.541 176.094 -0.128 0.000 1.023 125 V CA -1.476 60.679 62.300 -0.242 0.000 0.808 125 V CB 0.844 32.445 31.823 -0.370 0.000 1.035 125 V HN 0.621 nan 8.190 nan 0.000 0.445 126 P HA 0.457 nan 4.420 nan 0.000 0.290 126 P C -0.740 176.574 177.300 0.024 0.000 1.276 126 P CA -0.357 62.645 63.100 -0.165 0.000 0.808 126 P CB 1.336 32.736 31.700 -0.499 0.000 0.966 127 S N 0.958 116.709 115.700 0.086 0.000 2.647 127 S HA 0.497 4.967 4.470 0.000 0.000 0.300 127 S C -0.603 174.080 174.600 0.140 0.000 1.129 127 S CA -0.788 57.498 58.200 0.144 0.000 1.029 127 S CB 0.577 63.837 63.200 0.099 0.000 1.007 127 S HN 0.089 nan 8.310 nan 0.000 0.484 128 V N 2.815 122.835 119.914 0.177 0.000 2.348 128 V HA 0.666 4.786 4.120 0.000 0.000 0.270 128 V C 0.614 176.758 176.094 0.083 0.000 1.037 128 V CA -0.533 61.843 62.300 0.128 0.000 0.872 128 V CB 0.534 32.429 31.823 0.121 0.000 1.002 128 V HN 1.104 nan 8.190 nan 0.000 0.464 129 A N 4.445 127.302 122.820 0.062 0.000 2.309 129 A HA 0.727 5.047 4.320 0.000 0.000 0.290 129 A C 0.697 178.302 177.584 0.035 0.000 1.206 129 A CA -0.179 51.884 52.037 0.043 0.000 0.850 129 A CB 0.541 19.560 19.000 0.031 0.000 1.118 129 A HN 1.235 nan 8.150 nan 0.000 0.523 130 A N 3.412 126.245 122.820 0.022 0.000 2.805 130 A HA 0.324 4.644 4.320 0.000 0.000 0.301 130 A C 1.049 178.626 177.584 -0.011 0.000 1.557 130 A CA -0.327 51.715 52.037 0.008 0.000 1.254 130 A CB -0.363 18.629 19.000 -0.013 0.000 1.114 130 A HN 0.904 nan 8.150 nan 0.000 0.553 131 K N 0.617 121.023 120.400 0.010 0.000 2.148 131 K HA -0.101 4.220 4.320 0.000 0.000 0.204 131 K C 0.164 176.752 176.600 -0.020 0.000 1.050 131 K CA 1.526 57.815 56.287 0.004 0.000 0.942 131 K CB 0.175 32.691 32.500 0.027 0.000 0.724 131 K HN 0.569 nan 8.250 nan 0.000 0.446 132 D N -1.821 118.560 120.400 -0.032 0.000 2.398 132 D HA 0.127 4.767 4.640 0.000 0.000 0.210 132 D C 1.040 177.139 176.300 -0.335 0.000 1.094 132 D CA 0.668 54.607 54.000 -0.101 0.000 0.839 132 D CB 1.427 42.258 40.800 0.050 0.000 0.963 132 D HN 0.353 nan 8.370 nan 0.000 0.506 133 G N -0.053 108.572 108.800 -0.292 0.000 3.031 133 G HA2 -0.169 3.791 3.960 0.000 0.000 0.198 133 G HA3 -0.169 3.791 3.960 0.000 0.000 0.198 133 G C 0.034 174.702 174.900 -0.387 0.000 1.242 133 G CA -0.637 44.209 45.100 -0.423 0.000 0.878 133 G HN 0.431 nan 8.290 nan 0.000 0.493 134 H N 0.286 119.223 119.070 -0.220 0.000 2.533 134 H HA 0.689 5.245 4.556 0.000 0.000 0.343 134 H C 1.526 176.881 175.328 0.046 0.000 1.160 134 H CA -0.238 55.802 56.048 -0.013 0.000 1.218 134 H CB 1.742 31.590 29.762 0.144 0.000 1.566 134 H HN 0.334 nan 8.280 nan 0.000 0.522 135 I N -1.183 119.484 120.570 0.162 0.000 4.035 135 I HA 0.427 4.597 4.170 0.000 0.000 0.321 135 I C 1.131 177.268 176.117 0.034 0.000 1.289 135 I CA 0.331 61.662 61.300 0.052 0.000 1.236 135 I CB 0.257 38.209 38.000 -0.080 0.000 1.076 135 I HN 0.823 nan 8.210 nan 0.000 0.418 136 G N 2.414 111.248 108.800 0.056 0.000 2.550 136 G HA2 -0.347 3.613 3.960 0.000 0.000 0.277 136 G HA3 -0.347 3.613 3.960 0.000 0.000 0.277 136 G C -0.204 174.746 174.900 0.084 0.000 1.190 136 G CA 0.512 45.641 45.100 0.048 0.000 0.971 136 G HN 0.788 nan 8.290 nan 0.000 0.559 137 H N 0.534 119.593 119.070 -0.017 0.000 2.718 137 H HA 0.508 5.064 4.556 0.000 0.000 0.295 137 H C -0.312 175.020 175.328 0.007 0.000 1.051 137 H CA -1.070 54.983 56.048 0.008 0.000 1.260 137 H CB 0.087 29.850 29.762 0.002 0.000 1.403 137 H HN 0.321 nan 8.280 nan 0.000 0.488 138 I N 6.471 126.950 120.570 -0.152 0.000 2.325 138 I HA 0.113 4.283 4.170 0.000 0.000 0.291 138 I C 0.015 175.974 176.117 -0.263 0.000 1.019 138 I CA -0.484 60.730 61.300 -0.143 0.000 1.302 138 I CB 1.229 39.228 38.000 -0.002 0.000 1.401 138 I HN 0.318 nan 8.210 nan 0.000 0.485 139 V N 7.395 127.182 119.914 -0.211 0.000 2.487 139 V HA 0.496 4.617 4.120 0.000 0.000 0.298 139 V C 0.150 176.254 176.094 0.016 0.000 1.028 139 V CA -0.659 61.557 62.300 -0.139 0.000 0.860 139 V CB 2.124 33.850 31.823 -0.162 0.000 0.991 139 V HN 0.570 nan 8.190 nan 0.000 0.427 140 M N 3.903 123.577 119.600 0.123 0.000 2.578 140 M HA 0.567 5.047 4.480 0.000 0.000 0.321 140 M C -0.585 175.582 176.300 -0.222 0.000 1.182 140 M CA -0.442 54.826 55.300 -0.053 0.000 0.965 140 M CB 1.762 34.359 32.600 -0.005 0.000 1.694 140 M HN 0.760 nan 8.290 nan 0.000 0.461 141 Q N 1.682 121.168 119.800 -0.523 0.000 2.321 141 Q HA 0.482 4.822 4.340 0.000 0.000 0.270 141 Q C -2.199 173.446 176.000 -0.591 0.000 1.032 141 Q CA -0.391 55.019 55.803 -0.655 0.000 0.784 141 Q CB 1.756 30.118 28.738 -0.628 0.000 1.264 141 Q HN 0.635 nan 8.270 nan 0.000 0.448 142 Y N 3.201 123.435 120.300 -0.110 0.000 2.345 142 Y HA 0.402 4.952 4.550 0.000 0.000 0.331 142 Y C -0.207 175.711 175.900 0.029 0.000 0.959 142 Y CA -0.639 57.494 58.100 0.054 0.000 1.204 142 Y CB 1.626 40.150 38.460 0.108 0.000 1.135 142 Y HN 0.563 nan 8.280 nan 0.000 0.477 143 M N 4.342 124.085 119.600 0.237 0.000 2.205 143 M HA 0.386 4.866 4.480 0.000 0.000 0.344 143 M C -1.703 174.692 176.300 0.158 0.000 1.085 143 M CA -0.987 54.398 55.300 0.142 0.000 1.001 143 M CB 1.052 33.715 32.600 0.105 0.000 1.626 143 M HN 0.697 nan 8.290 nan 0.000 0.442 144 Y N 5.497 125.793 120.300 -0.007 0.000 2.452 144 Y HA 0.485 5.035 4.550 0.000 0.000 0.348 144 Y C -1.375 174.498 175.900 -0.046 0.000 0.985 144 Y CA -0.635 57.460 58.100 -0.009 0.000 1.214 144 Y CB 0.675 39.121 38.460 -0.023 0.000 1.136 144 Y HN 0.419 nan 8.280 nan 0.000 0.523 145 V N 10.277 129.896 119.914 -0.491 0.000 2.294 145 V HA 0.322 4.442 4.120 0.000 0.000 0.272 145 V C -2.209 173.493 176.094 -0.653 0.000 1.027 145 V CA -2.077 59.932 62.300 -0.484 0.000 0.823 145 V CB 0.855 32.494 31.823 -0.307 0.000 1.030 145 V HN 0.713 nan 8.190 nan 0.000 0.457 146 P HA 0.181 nan 4.420 nan 0.000 0.272 146 P C -2.522 174.606 177.300 -0.287 0.000 1.223 146 P CA -1.331 61.476 63.100 -0.487 0.000 0.784 146 P CB -0.098 31.418 31.700 -0.307 0.000 0.923 147 P HA -0.035 nan 4.420 nan 0.000 0.260 147 P C 0.890 178.110 177.300 -0.133 0.000 1.185 147 P CA 1.248 64.252 63.100 -0.159 0.000 0.763 147 P CB -0.035 31.587 31.700 -0.130 0.000 0.776 148 G N 2.267 110.993 108.800 -0.124 0.000 2.339 148 G HA2 -0.136 3.824 3.960 0.000 0.000 0.209 148 G HA3 -0.136 3.824 3.960 0.000 0.000 0.209 148 G C 0.344 175.181 174.900 -0.105 0.000 1.015 148 G CA 0.018 45.059 45.100 -0.099 0.000 0.635 148 G HN 0.840 nan 8.290 nan 0.000 0.499 149 A N 2.379 125.117 122.820 -0.137 0.000 2.445 149 A HA 0.617 4.937 4.320 0.000 0.000 0.242 149 A C -1.260 176.229 177.584 -0.157 0.000 1.075 149 A CA -0.184 51.765 52.037 -0.147 0.000 0.777 149 A CB -0.094 18.794 19.000 -0.187 0.000 1.013 149 A HN 0.388 nan 8.150 nan 0.000 0.493 150 P HA 0.158 nan 4.420 nan 0.000 0.267 150 P C -0.734 176.422 177.300 -0.241 0.000 1.205 150 P CA 0.461 63.466 63.100 -0.158 0.000 0.765 150 P CB 0.363 31.987 31.700 -0.127 0.000 0.828 151 I N 6.171 126.625 120.570 -0.194 0.000 2.342 151 I HA 0.181 4.351 4.170 0.000 0.000 0.291 151 I C -1.571 174.396 176.117 -0.249 0.000 1.010 151 I CA -2.440 58.725 61.300 -0.225 0.000 1.308 151 I CB 1.189 39.109 38.000 -0.133 0.000 1.400 151 I HN 0.189 nan 8.210 nan 0.000 0.488 152 P HA 0.031 nan 4.420 nan 0.000 0.267 152 P C 0.394 177.619 177.300 -0.124 0.000 1.205 152 P CA -0.042 62.784 63.100 -0.457 0.000 0.765 152 P CB 0.726 31.752 31.700 -1.124 0.000 0.828 153 T N -1.504 113.015 114.554 -0.058 0.000 3.023 153 T HA 0.156 4.506 4.350 0.000 0.000 0.253 153 T C 0.698 175.452 174.700 0.089 0.000 1.038 153 T CA 0.211 62.371 62.100 0.101 0.000 0.962 153 T CB -0.303 68.613 68.868 0.080 0.000 1.018 153 T HN 0.600 nan 8.240 nan 0.000 0.521 154 T N -0.553 113.864 114.554 -0.227 0.000 2.816 154 T HA 0.472 4.822 4.350 0.000 0.000 0.299 154 T C 0.703 174.992 174.700 -0.684 0.000 1.230 154 T CA -1.083 60.787 62.100 -0.382 0.000 1.007 154 T CB 2.121 70.952 68.868 -0.062 0.000 1.289 154 T HN 0.179 nan 8.240 nan 0.000 0.508 155 R N 0.032 120.162 120.500 -0.617 0.000 2.280 155 R HA 0.106 4.446 4.340 0.000 0.000 0.207 155 R C 0.071 176.242 176.300 -0.214 0.000 1.043 155 R CA 1.055 56.890 56.100 -0.442 0.000 1.006 155 R CB -0.249 29.926 30.300 -0.209 0.000 0.885 155 R HN 0.524 nan 8.270 nan 0.000 0.467 156 D N 0.751 121.143 120.400 -0.014 0.000 2.501 156 D HA 0.043 4.683 4.640 0.000 0.000 0.224 156 D C -0.628 175.795 176.300 0.206 0.000 1.202 156 D CA -0.175 53.876 54.000 0.085 0.000 0.829 156 D CB 0.119 40.948 40.800 0.048 0.000 1.023 156 D HN 0.240 nan 8.370 nan 0.000 0.499 157 D N 0.888 121.453 120.400 0.276 0.000 2.472 157 D HA -0.133 4.508 4.640 0.000 0.000 0.237 157 D C 1.365 177.768 176.300 0.173 0.000 1.141 157 D CA -0.065 54.028 54.000 0.154 0.000 0.875 157 D CB 0.979 41.730 40.800 -0.082 0.000 1.192 157 D HN 0.157 nan 8.370 nan 0.000 0.450 158 Y N 2.715 123.026 120.300 0.018 0.000 2.403 158 Y HA -0.047 4.503 4.550 0.000 0.000 0.291 158 Y C 1.788 177.682 175.900 -0.011 0.000 1.143 158 Y CA 1.051 59.165 58.100 0.023 0.000 1.257 158 Y CB -0.782 37.678 38.460 0.001 0.000 0.984 158 Y HN 0.333 nan 8.280 nan 0.000 0.550 159 A N 0.461 122.764 122.820 -0.861 0.000 2.024 159 A HA -0.168 4.152 4.320 0.000 0.000 0.220 159 A C 1.763 179.077 177.584 -0.450 0.000 1.164 159 A CA 1.383 52.912 52.037 -0.846 0.000 0.643 159 A CB -1.624 16.877 19.000 -0.832 0.000 0.806 159 A HN 0.767 nan 8.150 nan 0.000 0.451 160 W N 0.049 121.236 121.300 -0.188 0.000 2.611 160 W HA -0.071 4.589 4.660 0.000 0.000 0.251 160 W C 2.273 178.781 176.519 -0.018 0.000 1.265 160 W CA 0.796 58.088 57.345 -0.088 0.000 1.295 160 W CB -0.144 29.279 29.460 -0.061 0.000 1.129 160 W HN 0.452 nan 8.180 nan 0.000 0.630 161 Q N -0.051 119.834 119.800 0.141 0.000 2.234 161 Q HA -0.174 4.166 4.340 0.000 0.000 0.206 161 Q C 1.473 177.544 176.000 0.118 0.000 0.980 161 Q CA 1.364 57.244 55.803 0.128 0.000 0.869 161 Q CB -0.361 28.430 28.738 0.088 0.000 0.912 161 Q HN 0.029 nan 8.270 nan 0.000 0.436 162 S N -0.859 114.877 115.700 0.060 0.000 3.614 162 S HA -0.196 4.274 4.470 0.000 0.000 0.360 162 S C 0.915 175.547 174.600 0.052 0.000 1.023 162 S CA 0.171 58.403 58.200 0.054 0.000 1.114 162 S CB -1.299 61.983 63.200 0.136 0.000 0.907 162 S HN 0.764 nan 8.310 nan 0.000 0.470 163 G N -0.369 108.447 108.800 0.028 0.000 2.462 163 G HA2 -0.096 3.864 3.960 0.000 0.000 0.220 163 G HA3 -0.096 3.864 3.960 0.000 0.000 0.220 163 G C 1.074 175.989 174.900 0.026 0.000 1.121 163 G CA 1.611 46.732 45.100 0.035 0.000 0.758 163 G HN 0.663 nan 8.290 nan 0.000 0.559 164 T N -0.968 113.591 114.554 0.008 0.000 3.177 164 T HA 0.112 4.462 4.350 0.000 0.000 0.262 164 T C 0.818 175.521 174.700 0.005 0.000 0.959 164 T CA -0.559 61.545 62.100 0.006 0.000 0.996 164 T CB 0.217 69.080 68.868 -0.007 0.000 1.185 164 T HN 0.239 nan 8.240 nan 0.000 0.486 165 N N 1.574 120.264 118.700 -0.017 0.000 2.381 165 N HA 0.437 5.177 4.740 0.000 0.000 0.241 165 N C -0.320 175.205 175.510 0.026 0.000 1.279 165 N CA -0.320 52.719 53.050 -0.017 0.000 0.896 165 N CB 0.485 38.930 38.487 -0.070 0.000 1.118 165 N HN 0.345 nan 8.380 nan 0.000 0.438 166 A N 1.125 123.975 122.820 0.050 0.000 2.320 166 A HA 0.383 4.703 4.320 0.000 0.000 0.287 166 A C -0.283 177.308 177.584 0.011 0.000 1.181 166 A CA -0.162 51.894 52.037 0.032 0.000 0.831 166 A CB 0.446 19.448 19.000 0.003 0.000 1.102 166 A HN 0.483 nan 8.150 nan 0.000 0.513 167 S N 0.697 116.407 115.700 0.018 0.000 2.513 167 S HA 0.618 5.088 4.470 0.000 0.000 0.299 167 S C -0.713 173.864 174.600 -0.037 0.000 1.087 167 S CA -0.458 57.720 58.200 -0.037 0.000 1.012 167 S CB 1.718 64.884 63.200 -0.057 0.000 1.044 167 S HN 0.604 nan 8.310 nan 0.000 0.485 168 V N 3.654 123.521 119.914 -0.077 0.000 2.409 168 V HA 0.522 4.642 4.120 0.000 0.000 0.291 168 V C -1.284 174.845 176.094 0.058 0.000 1.020 168 V CA -0.552 61.803 62.300 0.091 0.000 0.848 168 V CB 0.933 32.854 31.823 0.163 0.000 0.990 168 V HN 0.783 nan 8.190 nan 0.000 0.430 169 F N 3.707 123.798 119.950 0.234 0.000 2.427 169 F HA 0.553 5.080 4.527 0.000 0.000 0.346 169 F C -0.262 175.729 175.800 0.319 0.000 1.120 169 F CA -0.345 57.783 58.000 0.214 0.000 1.033 169 F CB 1.432 40.500 39.000 0.112 0.000 1.126 169 F HN 0.591 nan 8.300 nan 0.000 0.462 170 W N 5.234 126.705 121.300 0.284 0.000 2.702 170 W HA 0.526 5.186 4.660 0.000 0.000 0.331 170 W C -1.439 175.182 176.519 0.169 0.000 1.049 170 W CA -0.869 56.623 57.345 0.246 0.000 1.230 170 W CB 1.360 31.016 29.460 0.326 0.000 1.408 170 W HN 0.461 nan 8.180 nan 0.000 0.492 171 Q N 5.121 124.518 119.800 -0.671 0.000 2.322 171 Q HA 0.143 4.483 4.340 0.000 0.000 0.265 171 Q C -0.024 175.131 176.000 -1.408 0.000 0.985 171 Q CA -0.726 54.637 55.803 -0.733 0.000 0.849 171 Q CB 0.912 29.463 28.738 -0.312 0.000 1.274 171 Q HN 0.643 nan 8.270 nan 0.000 0.449 172 H N 3.308 121.625 119.070 -1.255 0.000 3.094 172 H HA 0.004 4.560 4.556 0.000 0.000 0.320 172 H C 0.633 175.682 175.328 -0.465 0.000 1.000 172 H CA 2.268 57.718 56.048 -0.996 0.000 1.413 172 H CB 0.477 30.031 29.762 -0.346 0.000 1.405 172 H HN 0.976 nan 8.280 nan 0.000 0.586 173 G N 4.252 112.608 108.800 -0.740 0.000 2.279 173 G HA2 -0.218 3.742 3.960 0.000 0.000 0.223 173 G HA3 -0.218 3.742 3.960 0.000 0.000 0.223 173 G C 0.159 174.894 174.900 -0.277 0.000 1.015 173 G CA 0.072 44.848 45.100 -0.540 0.000 0.621 173 G HN 0.663 nan 8.290 nan 0.000 0.506 174 Q N 1.655 121.277 119.800 -0.296 0.000 2.312 174 Q HA 0.438 4.778 4.340 0.000 0.000 0.236 174 Q C -1.997 174.052 176.000 0.082 0.000 0.965 174 Q CA -1.423 54.308 55.803 -0.120 0.000 0.894 174 Q CB 0.847 29.490 28.738 -0.159 0.000 1.225 174 Q HN 0.354 nan 8.270 nan 0.000 0.478 175 P HA -0.007 nan 4.420 nan 0.000 0.269 175 P C -0.515 176.851 177.300 0.109 0.000 1.217 175 P CA 0.067 63.137 63.100 -0.051 0.000 0.783 175 P CB 0.227 31.928 31.700 0.003 0.000 0.898 176 F N 1.705 121.756 119.950 0.168 0.000 2.608 176 F HA 0.080 4.608 4.527 0.000 0.000 0.380 176 F C -0.968 174.854 175.800 0.036 0.000 1.083 176 F CA -1.169 56.836 58.000 0.008 0.000 1.266 176 F CB -1.259 37.697 39.000 -0.075 0.000 1.076 176 F HN 0.222 nan 8.300 nan 0.000 0.574 177 P HA 0.229 nan 4.420 nan 0.000 0.271 177 P C -0.786 176.596 177.300 0.137 0.000 1.218 177 P CA -0.463 62.759 63.100 0.204 0.000 0.780 177 P CB 1.317 33.142 31.700 0.209 0.000 0.901 178 R N 2.231 122.842 120.500 0.185 0.000 2.594 178 R HA 0.578 4.918 4.340 0.000 0.000 0.265 178 R C -1.585 174.827 176.300 0.188 0.000 1.070 178 R CA -0.612 55.521 56.100 0.055 0.000 0.909 178 R CB 1.116 31.427 30.300 0.019 0.000 1.243 178 R HN 0.514 nan 8.270 nan 0.000 0.455 179 F N -0.675 119.295 119.950 0.033 0.000 2.686 179 F HA 0.660 5.187 4.527 0.000 0.000 0.311 179 F C -1.391 174.422 175.800 0.022 0.000 1.128 179 F CA -0.957 57.066 58.000 0.037 0.000 0.946 179 F CB 1.668 40.694 39.000 0.044 0.000 1.336 179 F HN 0.242 nan 8.300 nan 0.000 0.457 180 S N 1.399 117.233 115.700 0.223 0.000 2.593 180 S HA 0.804 5.274 4.470 0.000 0.000 0.297 180 S C -0.996 173.734 174.600 0.217 0.000 1.112 180 S CA -0.746 57.531 58.200 0.129 0.000 1.043 180 S CB 1.548 64.820 63.200 0.120 0.000 1.054 180 S HN 0.598 nan 8.310 nan 0.000 0.516 181 L N 3.415 124.729 121.223 0.152 0.000 2.376 181 L HA 0.459 4.799 4.340 0.000 0.000 0.275 181 L C -2.400 174.558 176.870 0.147 0.000 0.987 181 L CA -2.246 52.675 54.840 0.136 0.000 0.828 181 L CB 2.126 44.238 42.059 0.087 0.000 1.249 181 L HN 0.388 nan 8.230 nan 0.000 0.409 182 P HA -0.028 nan 4.420 nan 0.000 0.271 182 P C -0.460 176.942 177.300 0.169 0.000 1.233 182 P CA -0.363 62.834 63.100 0.160 0.000 0.789 182 P CB 0.398 32.171 31.700 0.121 0.000 0.951 183 F N 1.583 121.550 119.950 0.027 0.000 2.569 183 F HA -0.020 4.507 4.527 0.000 0.000 0.395 183 F C 0.720 176.481 175.800 -0.065 0.000 1.028 183 F CA 0.322 58.271 58.000 -0.086 0.000 1.158 183 F CB -0.329 38.563 39.000 -0.179 0.000 1.023 183 F HN 0.124 nan 8.300 nan 0.000 0.547 184 L N 4.119 125.056 121.223 -0.477 0.000 2.529 184 L HA 0.096 4.436 4.340 0.000 0.000 0.223 184 L C 1.379 177.944 176.870 -0.508 0.000 1.113 184 L CA 0.044 54.686 54.840 -0.330 0.000 0.861 184 L CB -0.534 41.493 42.059 -0.054 0.000 1.012 184 L HN 0.588 nan 8.230 nan 0.000 0.461 185 S N 0.727 115.785 115.700 -1.068 0.000 2.579 185 S HA 0.119 4.589 4.470 0.000 0.000 0.275 185 S C 1.343 175.679 174.600 -0.440 0.000 1.345 185 S CA -0.464 57.333 58.200 -0.672 0.000 1.031 185 S CB 0.694 63.432 63.200 -0.771 0.000 0.892 185 S HN 0.331 nan 8.310 nan 0.000 0.529 186 I N 0.986 121.436 120.570 -0.200 0.000 3.578 186 I HA 0.385 4.555 4.170 0.000 0.000 0.295 186 I C 0.753 176.835 176.117 -0.058 0.000 1.280 186 I CA -0.233 61.003 61.300 -0.107 0.000 1.347 186 I CB -0.429 37.531 38.000 -0.068 0.000 1.051 186 I HN 0.423 nan 8.210 nan 0.000 0.460 187 A N 0.771 123.560 122.820 -0.052 0.000 2.326 187 A HA 0.605 4.925 4.320 0.000 0.000 0.303 187 A C 1.140 178.757 177.584 0.055 0.000 1.164 187 A CA -0.260 51.773 52.037 -0.007 0.000 0.929 187 A CB 0.960 19.966 19.000 0.012 0.000 1.363 187 A HN 0.122 nan 8.150 nan 0.000 0.498 188 S N -0.959 114.725 115.700 -0.027 0.000 2.496 188 S HA 0.423 4.893 4.470 0.000 0.000 0.224 188 S C 0.583 175.087 174.600 -0.160 0.000 0.996 188 S CA 0.833 58.996 58.200 -0.061 0.000 0.927 188 S CB -0.196 62.871 63.200 -0.221 0.000 0.774 188 S HN 1.272 nan 8.310 nan 0.000 0.524 189 A N 0.062 122.827 122.820 -0.092 0.000 2.612 189 A HA 0.680 5.000 4.320 0.000 0.000 0.293 189 A C -1.844 175.774 177.584 0.056 0.000 1.075 189 A CA -0.767 51.197 52.037 -0.121 0.000 0.680 189 A CB 0.501 19.314 19.000 -0.312 0.000 1.279 189 A HN 0.134 nan 8.150 nan 0.000 0.411 190 Y N -0.004 120.461 120.300 0.274 0.000 2.346 190 Y HA 0.405 4.955 4.550 0.000 0.000 0.330 190 Y C -0.228 175.802 175.900 0.216 0.000 1.178 190 Y CA 0.347 58.570 58.100 0.205 0.000 1.331 190 Y CB 0.334 38.901 38.460 0.178 0.000 1.253 190 Y HN 0.514 nan 8.280 nan 0.000 0.529 191 Y N 3.276 123.806 120.300 0.383 0.000 2.365 191 Y HA 0.072 4.622 4.550 0.000 0.000 0.340 191 Y C 1.075 177.103 175.900 0.213 0.000 1.016 191 Y CA -0.415 57.892 58.100 0.345 0.000 1.196 191 Y CB 0.797 39.391 38.460 0.225 0.000 1.167 191 Y HN 0.591 nan 8.280 nan 0.000 0.509 192 M N 2.517 122.326 119.600 0.348 0.000 2.435 192 M HA 0.108 4.589 4.480 0.000 0.000 0.265 192 M C -0.661 175.474 176.300 -0.274 0.000 1.104 192 M CA 0.837 56.203 55.300 0.111 0.000 1.140 192 M CB -0.258 32.521 32.600 0.298 0.000 1.372 192 M HN 0.424 nan 8.290 nan 0.000 0.456 193 F N -1.403 118.663 119.950 0.193 0.000 2.588 193 F HA 0.425 4.952 4.527 0.000 0.000 0.310 193 F C -0.951 174.984 175.800 0.226 0.000 1.082 193 F CA -1.278 56.802 58.000 0.135 0.000 0.929 193 F CB 1.645 40.681 39.000 0.061 0.000 1.254 193 F HN -0.127 nan 8.300 nan 0.000 0.455 194 Y N 1.940 122.275 120.300 0.058 0.000 2.294 194 Y HA 0.272 4.822 4.550 0.000 0.000 0.329 194 Y C -0.823 174.936 175.900 -0.236 0.000 1.135 194 Y CA -1.393 56.638 58.100 -0.114 0.000 1.213 194 Y CB 0.943 39.201 38.460 -0.337 0.000 1.141 194 Y HN 0.572 nan 8.280 nan 0.000 0.446 195 D N 3.761 123.932 120.400 -0.383 0.000 2.845 195 D HA 0.436 5.076 4.640 0.000 0.000 0.235 195 D C 0.066 176.117 176.300 -0.415 0.000 1.158 195 D CA 0.702 54.540 54.000 -0.269 0.000 0.990 195 D CB -0.304 40.483 40.800 -0.022 0.000 1.094 195 D HN 0.766 nan 8.370 nan 0.000 0.486 196 G N 0.179 108.508 108.800 -0.786 0.000 2.682 196 G HA2 0.515 4.475 3.960 0.000 0.000 0.290 196 G HA3 0.515 4.475 3.960 0.000 0.000 0.290 196 G C -1.708 173.026 174.900 -0.277 0.000 1.425 196 G CA -0.665 44.085 45.100 -0.584 0.000 0.807 196 G HN 0.114 nan 8.290 nan 0.000 0.482 197 Y N -0.805 119.573 120.300 0.130 0.000 2.633 197 Y HA 0.403 4.953 4.550 0.000 0.000 0.339 197 Y C 0.492 176.477 175.900 0.141 0.000 1.045 197 Y CA -0.800 57.406 58.100 0.176 0.000 1.098 197 Y CB 2.024 40.554 38.460 0.117 0.000 1.296 197 Y HN 0.542 nan 8.280 nan 0.000 0.494 198 D N -1.100 119.449 120.400 0.249 0.000 2.358 198 D HA 0.390 5.030 4.640 0.000 0.000 0.224 198 D C 0.433 176.791 176.300 0.097 0.000 1.123 198 D CA 0.315 54.391 54.000 0.126 0.000 0.833 198 D CB 0.211 41.041 40.800 0.050 0.000 0.946 198 D HN 0.690 nan 8.370 nan 0.000 0.505 199 G N 0.292 109.168 108.800 0.127 0.000 2.428 199 G HA2 0.346 4.306 3.960 0.000 0.000 0.304 199 G HA3 0.346 4.306 3.960 0.000 0.000 0.304 199 G C -1.523 173.383 174.900 0.009 0.000 1.303 199 G CA -0.306 44.822 45.100 0.046 0.000 0.825 199 G HN 0.081 nan 8.290 nan 0.000 0.484 200 D N -0.674 119.697 120.400 -0.049 0.000 2.650 200 D HA 0.296 4.936 4.640 0.000 0.000 0.265 200 D C 0.851 177.078 176.300 -0.122 0.000 1.339 200 D CA 0.407 54.346 54.000 -0.102 0.000 0.816 200 D CB 0.258 41.023 40.800 -0.058 0.000 1.091 200 D HN 0.626 nan 8.370 nan 0.000 0.483 201 T N -3.155 111.314 114.554 -0.141 0.000 2.949 201 T HA 0.327 4.677 4.350 0.000 0.000 0.287 201 T C 1.260 175.849 174.700 -0.184 0.000 1.034 201 T CA -0.851 61.164 62.100 -0.142 0.000 1.018 201 T CB 0.720 69.456 68.868 -0.219 0.000 1.135 201 T HN 0.074 nan 8.240 nan 0.000 0.532 202 Y N 0.773 121.022 120.300 -0.085 0.000 2.384 202 Y HA 0.069 4.619 4.550 0.000 0.000 0.289 202 Y C 1.730 177.609 175.900 -0.036 0.000 1.152 202 Y CA 1.123 59.177 58.100 -0.076 0.000 1.258 202 Y CB -0.795 37.633 38.460 -0.054 0.000 0.979 202 Y HN 0.708 nan 8.280 nan 0.000 0.549 203 K N 0.449 120.432 120.400 -0.694 0.000 2.397 203 K HA 0.312 4.632 4.320 0.000 0.000 0.202 203 K C -0.082 176.418 176.600 -0.167 0.000 1.022 203 K CA -0.008 56.038 56.287 -0.402 0.000 1.141 203 K CB 0.245 32.411 32.500 -0.556 0.000 0.857 203 K HN 0.021 nan 8.250 nan 0.000 0.514 204 S N 1.848 117.490 115.700 -0.097 0.000 2.564 204 S HA 0.182 4.652 4.470 0.000 0.000 0.278 204 S C -0.031 174.702 174.600 0.221 0.000 1.333 204 S CA -0.669 57.564 58.200 0.055 0.000 1.048 204 S CB 0.755 64.001 63.200 0.078 0.000 0.900 204 S HN 0.279 nan 8.310 nan 0.000 0.505 205 R N 1.120 121.727 120.500 0.179 0.000 2.539 205 R HA 0.277 4.617 4.340 0.000 0.000 0.275 205 R C -0.895 175.519 176.300 0.191 0.000 1.077 205 R CA -0.248 55.944 56.100 0.154 0.000 1.097 205 R CB 0.406 30.733 30.300 0.044 0.000 1.018 205 R HN 0.606 nan 8.270 nan 0.000 0.483 206 Y N 0.680 120.920 120.300 -0.101 0.000 2.429 206 Y HA 0.499 5.049 4.550 0.000 0.000 0.342 206 Y C 0.373 176.160 175.900 -0.188 0.000 1.004 206 Y CA 0.335 58.190 58.100 -0.409 0.000 1.075 206 Y CB 1.714 39.893 38.460 -0.468 0.000 1.214 206 Y HN 0.887 nan 8.280 nan 0.000 0.455 207 G N 2.065 110.476 108.800 -0.648 0.000 2.610 207 G HA2 -0.223 3.737 3.960 0.000 0.000 0.304 207 G HA3 -0.223 3.737 3.960 0.000 0.000 0.304 207 G C 0.555 175.367 174.900 -0.146 0.000 1.309 207 G CA -0.098 44.743 45.100 -0.431 0.000 0.906 207 G HN 1.334 nan 8.290 nan 0.000 0.521 208 T N -1.938 112.544 114.554 -0.121 0.000 3.025 208 T HA 0.016 4.366 4.350 0.000 0.000 0.270 208 T C 2.330 176.820 174.700 -0.350 0.000 1.126 208 T CA 2.151 64.160 62.100 -0.151 0.000 1.105 208 T CB 0.054 68.931 68.868 0.016 0.000 0.884 208 T HN 1.627 nan 8.240 nan 0.000 0.522 209 V N 0.925 120.578 119.914 -0.435 0.000 2.626 209 V HA -0.091 4.029 4.120 0.000 0.000 0.252 209 V C 2.516 178.373 176.094 -0.395 0.000 1.067 209 V CA 1.300 63.214 62.300 -0.642 0.000 1.081 209 V CB -0.440 31.144 31.823 -0.398 0.000 0.686 209 V HN 0.503 nan 8.190 nan 0.000 0.468 210 V N 0.770 120.504 119.914 -0.299 0.000 2.515 210 V HA -0.155 3.965 4.120 0.000 0.000 0.250 210 V C 2.480 178.374 176.094 -0.334 0.000 1.058 210 V CA 2.419 64.567 62.300 -0.253 0.000 1.064 210 V CB -0.740 30.985 31.823 -0.162 0.000 0.675 210 V HN 0.831 nan 8.190 nan 0.000 0.461 211 T N -3.324 110.958 114.554 -0.453 0.000 2.990 211 T HA 0.140 4.490 4.350 0.000 0.000 0.249 211 T C 0.645 175.226 174.700 -0.199 0.000 1.039 211 T CA -0.089 61.775 62.100 -0.394 0.000 1.036 211 T CB -0.077 68.396 68.868 -0.659 0.000 0.994 211 T HN 0.353 nan 8.240 nan 0.000 0.489 212 N N 3.073 121.643 118.700 -0.217 0.000 2.678 212 N HA 0.345 5.085 4.740 0.000 0.000 0.231 212 N C -1.566 173.836 175.510 -0.180 0.000 1.038 212 N CA -0.278 52.688 53.050 -0.140 0.000 0.932 212 N CB 1.036 39.486 38.487 -0.062 0.000 1.176 212 N HN 0.246 nan 8.380 nan 0.000 0.511 213 D N 1.993 122.306 120.400 -0.144 0.000 2.458 213 D HA 0.217 4.857 4.640 0.000 0.000 0.258 213 D C 0.424 176.656 176.300 -0.113 0.000 1.134 213 D CA -0.299 53.611 54.000 -0.148 0.000 0.915 213 D CB 0.562 41.277 40.800 -0.142 0.000 1.028 213 D HN 0.307 nan 8.370 nan 0.000 0.508 214 M N 1.365 120.886 119.600 -0.132 0.000 2.682 214 M HA 0.165 4.645 4.480 0.000 0.000 0.235 214 M C 0.965 177.278 176.300 0.021 0.000 1.114 214 M CA 0.370 55.618 55.300 -0.087 0.000 1.053 214 M CB -0.073 32.422 32.600 -0.174 0.000 1.599 214 M HN 0.537 nan 8.290 nan 0.000 0.520 215 G N -0.117 108.651 108.800 -0.055 0.000 2.655 215 G HA2 -0.157 3.803 3.960 0.000 0.000 0.680 215 G HA3 -0.157 3.803 3.960 0.000 0.000 0.680 215 G C -0.718 174.098 174.900 -0.139 0.000 1.302 215 G CA -0.979 44.074 45.100 -0.078 0.000 0.872 215 G HN 0.191 nan 8.290 nan 0.000 0.540 216 T N 0.208 114.653 114.554 -0.182 0.000 2.841 216 T HA 0.581 4.931 4.350 0.000 0.000 0.283 216 T C -0.476 174.221 174.700 -0.004 0.000 1.000 216 T CA -0.367 61.649 62.100 -0.140 0.000 0.977 216 T CB 1.793 70.569 68.868 -0.152 0.000 0.979 216 T HN 1.088 nan 8.240 nan 0.000 0.446 217 L N 3.350 124.636 121.223 0.105 0.000 2.265 217 L HA 0.581 4.922 4.340 0.000 0.000 0.289 217 L C -0.983 176.036 176.870 0.249 0.000 1.033 217 L CA -0.374 54.621 54.840 0.257 0.000 0.814 217 L CB 0.113 42.412 42.059 0.400 0.000 1.203 217 L HN 0.775 nan 8.230 nan 0.000 0.423 218 C N 3.268 122.702 119.300 0.224 0.000 2.281 218 C HA 0.748 5.208 4.460 0.000 0.000 0.325 218 C C 0.313 175.582 174.990 0.465 0.000 1.282 218 C CA -0.549 58.636 59.018 0.278 0.000 1.640 218 C CB 0.416 28.171 27.740 0.026 0.000 2.288 218 C HN 0.902 nan 8.230 nan 0.000 0.507 219 S N 2.321 118.296 115.700 0.459 0.000 2.578 219 S HA 0.883 5.353 4.470 0.000 0.000 0.301 219 S C -0.393 174.305 174.600 0.164 0.000 1.091 219 S CA -0.792 57.566 58.200 0.263 0.000 1.032 219 S CB 1.549 64.886 63.200 0.227 0.000 1.064 219 S HN 0.886 nan 8.310 nan 0.000 0.508 220 R N 0.722 121.101 120.500 -0.201 0.000 2.594 220 R HA 0.450 4.790 4.340 0.000 0.000 0.265 220 R C -1.971 174.135 176.300 -0.323 0.000 1.070 220 R CA -0.658 55.235 56.100 -0.346 0.000 0.909 220 R CB 0.452 30.139 30.300 -1.021 0.000 1.243 220 R HN 0.592 nan 8.270 nan 0.000 0.455 221 I N 4.562 125.007 120.570 -0.209 0.000 2.363 221 I HA 0.052 4.222 4.170 0.000 0.000 0.292 221 I C 1.265 177.314 176.117 -0.114 0.000 1.075 221 I CA -0.466 60.766 61.300 -0.114 0.000 1.333 221 I CB 1.627 39.608 38.000 -0.031 0.000 1.415 221 I HN 0.560 nan 8.210 nan 0.000 0.502 222 V N 4.445 124.300 119.914 -0.097 0.000 2.427 222 V HA -0.143 3.977 4.120 0.000 0.000 0.248 222 V C 1.253 177.344 176.094 -0.005 0.000 1.051 222 V CA 1.256 63.517 62.300 -0.065 0.000 1.048 222 V CB -0.694 31.144 31.823 0.025 0.000 0.666 222 V HN 0.788 nan 8.190 nan 0.000 0.456 223 T N 2.171 116.734 114.554 0.015 0.000 2.934 223 T HA 0.167 4.517 4.350 0.000 0.000 0.306 223 T C 0.648 175.402 174.700 0.089 0.000 1.042 223 T CA 0.247 62.367 62.100 0.033 0.000 1.145 223 T CB 0.509 69.387 68.868 0.016 0.000 0.982 223 T HN 0.659 nan 8.240 nan 0.000 0.544 224 S N 2.314 118.025 115.700 0.018 0.000 2.617 224 S HA 0.155 4.625 4.470 0.000 0.000 0.259 224 S C 0.256 174.670 174.600 -0.311 0.000 1.301 224 S CA -1.075 57.103 58.200 -0.036 0.000 0.984 224 S CB 0.281 63.452 63.200 -0.050 0.000 0.954 224 S HN 0.796 nan 8.310 nan 0.000 0.572 225 E N 0.535 120.350 120.200 -0.641 0.000 2.558 225 E HA -0.040 4.310 4.350 0.000 0.000 0.255 225 E C -0.268 176.019 176.600 -0.522 0.000 0.968 225 E CA 0.386 56.126 56.400 -1.100 0.000 0.939 225 E CB 0.223 29.483 29.700 -0.734 0.000 0.921 225 E HN 0.531 nan 8.360 nan 0.000 0.477 226 Q N 3.092 122.625 119.800 -0.445 0.000 2.297 226 Q HA 0.164 4.504 4.340 0.000 0.000 0.268 226 Q C 0.578 176.468 176.000 -0.184 0.000 1.045 226 Q CA -0.791 54.883 55.803 -0.216 0.000 0.861 226 Q CB 1.511 30.185 28.738 -0.107 0.000 1.344 226 Q HN 0.621 nan 8.270 nan 0.000 0.452 227 L N 0.904 122.004 121.223 -0.206 0.000 2.012 227 L HA -0.121 4.219 4.340 0.000 0.000 0.210 227 L C 0.249 176.979 176.870 -0.234 0.000 1.073 227 L CA 2.002 56.681 54.840 -0.269 0.000 0.748 227 L CB -0.288 41.515 42.059 -0.426 0.000 0.891 227 L HN 0.554 nan 8.230 nan 0.000 0.431 228 H N 0.080 119.166 119.070 0.026 0.000 2.527 228 H HA 0.298 4.854 4.556 0.000 0.000 0.321 228 H C -0.191 175.166 175.328 0.049 0.000 1.087 228 H CA -0.676 55.399 56.048 0.045 0.000 1.337 228 H CB 0.577 30.385 29.762 0.076 0.000 1.440 228 H HN 0.140 nan 8.280 nan 0.000 0.490 229 K N 2.362 122.873 120.400 0.185 0.000 2.237 229 K HA 0.327 4.647 4.320 0.000 0.000 0.270 229 K C -0.358 176.316 176.600 0.124 0.000 1.015 229 K CA -0.522 55.851 56.287 0.143 0.000 0.949 229 K CB 1.099 33.668 32.500 0.116 0.000 0.976 229 K HN 0.369 nan 8.250 nan 0.000 0.472 230 V N -1.353 118.632 119.914 0.119 0.000 3.102 230 V HA 0.558 4.678 4.120 0.000 0.000 0.312 230 V C -1.123 175.013 176.094 0.071 0.000 1.135 230 V CA -1.073 61.281 62.300 0.090 0.000 1.022 230 V CB 1.910 33.790 31.823 0.095 0.000 1.056 230 V HN 0.767 nan 8.190 nan 0.000 0.436 231 K N 1.751 122.183 120.400 0.054 0.000 2.559 231 K HA 0.702 5.022 4.320 0.000 0.000 0.249 231 K C -1.761 174.865 176.600 0.043 0.000 0.958 231 K CA -0.535 55.774 56.287 0.036 0.000 0.901 231 K CB 1.904 34.417 32.500 0.022 0.000 1.124 231 K HN 0.728 nan 8.250 nan 0.000 0.437 232 V N 4.810 124.752 119.914 0.046 0.000 2.350 232 V HA 0.294 4.414 4.120 0.000 0.000 0.276 232 V C -0.355 175.762 176.094 0.038 0.000 1.028 232 V CA -0.835 61.504 62.300 0.066 0.000 0.860 232 V CB 1.363 33.242 31.823 0.095 0.000 0.990 232 V HN 0.469 nan 8.190 nan 0.000 0.453 233 V N 4.218 124.148 119.914 0.026 0.000 2.357 233 V HA 0.417 4.537 4.120 0.000 0.000 0.284 233 V C 0.279 176.362 176.094 -0.020 0.000 1.018 233 V CA -0.259 62.029 62.300 -0.020 0.000 0.841 233 V CB 1.837 33.633 31.823 -0.044 0.000 0.991 233 V HN 0.905 nan 8.190 nan 0.000 0.437 234 T N 6.032 120.567 114.554 -0.032 0.000 2.772 234 T HA 0.453 4.803 4.350 0.000 0.000 0.288 234 T C -0.001 174.611 174.700 -0.146 0.000 0.994 234 T CA -0.510 61.563 62.100 -0.046 0.000 0.951 234 T CB 0.529 69.442 68.868 0.076 0.000 0.933 234 T HN 0.519 nan 8.240 nan 0.000 0.447 235 R N 2.819 123.229 120.500 -0.151 0.000 2.254 235 R HA 0.451 4.791 4.340 0.000 0.000 0.318 235 R C -0.208 175.932 176.300 -0.267 0.000 1.031 235 R CA -0.769 55.179 56.100 -0.254 0.000 0.905 235 R CB 0.787 30.991 30.300 -0.161 0.000 1.050 235 R HN 0.458 nan 8.270 nan 0.000 0.456 236 I N 4.247 124.579 120.570 -0.397 0.000 2.336 236 I HA 0.230 4.400 4.170 0.000 0.000 0.292 236 I C -0.362 175.481 176.117 -0.458 0.000 0.991 236 I CA -0.706 60.426 61.300 -0.280 0.000 1.227 236 I CB 0.535 38.438 38.000 -0.162 0.000 1.366 236 I HN 0.486 nan 8.210 nan 0.000 0.466 237 Y N 4.563 124.781 120.300 -0.138 0.000 2.377 237 Y HA 0.426 4.976 4.550 0.000 0.000 0.339 237 Y C 0.374 176.241 175.900 -0.056 0.000 1.011 237 Y CA -0.418 57.620 58.100 -0.104 0.000 1.093 237 Y CB 1.337 39.704 38.460 -0.156 0.000 1.201 237 Y HN 0.477 nan 8.280 nan 0.000 0.455 238 H N 3.851 122.923 119.070 0.003 0.000 2.538 238 H HA 0.489 5.045 4.556 0.000 0.000 0.353 238 H C -1.580 173.746 175.328 -0.003 0.000 1.109 238 H CA -0.884 55.150 56.048 -0.023 0.000 1.192 238 H CB 1.961 31.702 29.762 -0.034 0.000 1.555 238 H HN 0.765 nan 8.280 nan 0.000 0.518 239 K N 3.279 123.341 120.400 -0.563 0.000 2.427 239 K HA 0.621 4.941 4.320 0.000 0.000 0.252 239 K C -1.432 174.865 176.600 -0.505 0.000 0.931 239 K CA -0.787 55.287 56.287 -0.356 0.000 0.793 239 K CB 1.798 34.168 32.500 -0.216 0.000 1.211 239 K HN 0.626 nan 8.250 nan 0.000 0.426 240 A N 3.916 126.582 122.820 -0.256 0.000 2.309 240 A HA 0.468 4.788 4.320 0.000 0.000 0.298 240 A C -0.919 176.573 177.584 -0.153 0.000 1.165 240 A CA -0.405 51.517 52.037 -0.190 0.000 0.821 240 A CB 0.467 19.260 19.000 -0.346 0.000 1.102 240 A HN 0.731 nan 8.150 nan 0.000 0.500 241 K N 0.813 121.138 120.400 -0.124 0.000 2.375 241 K HA 0.498 4.818 4.320 0.000 0.000 0.249 241 K C -1.076 175.315 176.600 -0.349 0.000 0.942 241 K CA -0.933 55.116 56.287 -0.396 0.000 0.806 241 K CB 1.512 33.572 32.500 -0.735 0.000 1.227 241 K HN 0.913 nan 8.250 nan 0.000 0.430 242 H N -1.043 118.068 119.070 0.068 0.000 2.748 242 H HA -0.137 4.419 4.556 0.000 0.000 0.322 242 H C -0.848 174.525 175.328 0.075 0.000 1.208 242 H CA 0.226 56.307 56.048 0.056 0.000 1.151 242 H CB -1.778 28.021 29.762 0.062 0.000 1.505 242 H HN 0.481 nan 8.280 nan 0.000 0.429 243 T N 1.456 116.072 114.554 0.103 0.000 2.889 243 T HA 0.467 4.817 4.350 0.000 0.000 0.291 243 T C 0.629 175.290 174.700 -0.065 0.000 0.995 243 T CA -0.633 61.518 62.100 0.085 0.000 1.092 243 T CB 1.871 70.752 68.868 0.021 0.000 0.954 243 T HN 0.265 nan 8.240 nan 0.000 0.506 244 K N 0.933 121.255 120.400 -0.131 0.000 2.464 244 K HA 0.734 5.054 4.320 0.000 0.000 0.253 244 K C -1.169 175.076 176.600 -0.591 0.000 0.933 244 K CA -0.842 55.162 56.287 -0.472 0.000 0.801 244 K CB 2.470 34.614 32.500 -0.592 0.000 1.271 244 K HN 0.696 nan 8.250 nan 0.000 0.430 245 A N 2.579 124.898 122.820 -0.835 0.000 2.475 245 A HA 0.769 5.089 4.320 0.000 0.000 0.301 245 A C -1.801 175.496 177.584 -0.477 0.000 1.059 245 A CA -0.731 50.975 52.037 -0.552 0.000 0.710 245 A CB 1.304 19.702 19.000 -1.004 0.000 1.288 245 A HN 0.649 nan 8.150 nan 0.000 0.408 246 W N -0.318 121.087 121.300 0.174 0.000 2.950 246 W HA 0.443 5.103 4.660 0.000 0.000 0.340 246 W C -0.554 176.162 176.519 0.328 0.000 1.139 246 W CA -0.607 56.889 57.345 0.252 0.000 1.188 246 W CB 1.582 31.220 29.460 0.297 0.000 1.426 246 W HN 1.048 nan 8.180 nan 0.000 0.531 247 C N 2.832 122.425 119.300 0.488 0.000 2.594 247 C HA -0.166 4.294 4.460 0.000 0.000 0.258 247 C C -1.482 173.664 174.990 0.259 0.000 1.074 247 C CA -1.167 58.043 59.018 0.320 0.000 2.731 247 C CB -2.698 25.208 27.740 0.278 0.000 1.633 247 C HN 0.139 nan 8.230 nan 0.000 0.391 248 P HA 0.369 nan 4.420 nan 0.000 0.269 248 P C -0.046 177.227 177.300 -0.045 0.000 1.215 248 P CA 0.572 63.705 63.100 0.055 0.000 0.780 248 P CB 0.652 32.372 31.700 0.033 0.000 0.898 249 R N 0.659 121.073 120.500 -0.144 0.000 2.817 249 R HA 0.692 5.032 4.340 0.000 0.000 0.268 249 R C -2.952 173.260 176.300 -0.147 0.000 1.027 249 R CA -2.443 53.570 56.100 -0.145 0.000 0.928 249 R CB -0.651 29.523 30.300 -0.210 0.000 1.228 249 R HN 0.153 nan 8.270 nan 0.000 0.469 250 P HA 0.177 nan 4.420 nan 0.000 0.266 250 P C -2.380 174.872 177.300 -0.079 0.000 1.195 250 P CA -0.742 62.299 63.100 -0.099 0.000 0.768 250 P CB -0.063 31.582 31.700 -0.091 0.000 0.838 251 P HA 0.227 nan 4.420 nan 0.000 0.274 251 P C -0.431 176.852 177.300 -0.030 0.000 1.231 251 P CA -0.505 62.580 63.100 -0.025 0.000 0.790 251 P CB 0.472 32.156 31.700 -0.027 0.000 0.951 252 R N 2.084 122.580 120.500 -0.006 0.000 2.480 252 R HA 0.199 4.539 4.340 0.000 0.000 0.303 252 R C 0.779 176.988 176.300 -0.151 0.000 0.985 252 R CA 0.661 56.702 56.100 -0.098 0.000 1.051 252 R CB -0.634 29.531 30.300 -0.226 0.000 0.935 252 R HN 0.561 nan 8.270 nan 0.000 0.410 253 A N 4.359 127.080 122.820 -0.166 0.000 2.147 253 A HA 0.189 4.509 4.320 0.000 0.000 0.211 253 A C 0.258 177.731 177.584 -0.184 0.000 1.160 253 A CA 0.660 52.603 52.037 -0.156 0.000 0.781 253 A CB 0.048 18.963 19.000 -0.143 0.000 0.842 253 A HN 0.559 nan 8.150 nan 0.000 0.475 254 V N -3.610 116.158 119.914 -0.244 0.000 3.113 254 V HA 0.462 4.582 4.120 0.000 0.000 0.316 254 V C -0.482 175.461 176.094 -0.252 0.000 1.125 254 V CA -1.275 60.894 62.300 -0.219 0.000 1.026 254 V CB 0.964 32.638 31.823 -0.248 0.000 1.080 254 V HN 0.319 nan 8.190 nan 0.000 0.444 255 Q N 0.431 120.138 119.800 -0.156 0.000 2.392 255 Q HA 0.284 4.624 4.340 0.000 0.000 0.262 255 Q C -1.321 174.611 176.000 -0.114 0.000 1.003 255 Q CA 0.097 55.816 55.803 -0.139 0.000 0.888 255 Q CB 0.636 29.349 28.738 -0.041 0.000 1.260 255 Q HN 0.731 nan 8.270 nan 0.000 0.435 256 Y N -0.019 120.290 120.300 0.016 0.000 2.326 256 Y HA -0.028 4.522 4.550 0.000 0.000 0.333 256 Y C 1.305 177.190 175.900 -0.024 0.000 1.240 256 Y CA 0.288 58.399 58.100 0.019 0.000 1.365 256 Y CB 1.161 39.620 38.460 -0.001 0.000 1.289 256 Y HN 0.722 nan 8.280 nan 0.000 0.548 257 S N -0.592 115.189 115.700 0.136 0.000 2.741 257 S HA 0.265 4.735 4.470 0.000 0.000 0.245 257 S C -0.027 174.298 174.600 -0.458 0.000 1.083 257 S CA -0.029 58.096 58.200 -0.126 0.000 0.873 257 S CB 0.287 63.456 63.200 -0.052 0.000 0.814 257 S HN 0.657 nan 8.310 nan 0.000 0.476 258 H N 1.512 120.644 119.070 0.103 0.000 2.985 258 H HA 0.479 5.035 4.556 0.000 0.000 0.360 258 H C -0.642 174.684 175.328 -0.003 0.000 1.221 258 H CA -0.095 55.983 56.048 0.051 0.000 1.121 258 H CB 1.476 31.272 29.762 0.057 0.000 1.854 258 H HN 0.390 nan 8.280 nan 0.000 0.551 259 T N -1.005 113.604 114.554 0.093 0.000 2.899 259 T HA 0.079 4.429 4.350 0.000 0.000 0.295 259 T C 0.446 175.121 174.700 -0.041 0.000 1.033 259 T CA -0.210 61.826 62.100 -0.107 0.000 1.084 259 T CB 0.390 69.162 68.868 -0.159 0.000 0.979 259 T HN 0.778 nan 8.240 nan 0.000 0.532 260 H N -2.229 116.795 119.070 -0.077 0.000 3.179 260 H HA -0.152 4.404 4.556 0.000 0.000 0.250 260 H C 0.384 175.676 175.328 -0.061 0.000 1.142 260 H CA 1.566 57.556 56.048 -0.097 0.000 1.165 260 H CB -1.845 27.859 29.762 -0.098 0.000 1.253 260 H HN 0.948 nan 8.280 nan 0.000 0.325 261 T N -0.625 113.976 114.554 0.078 0.000 2.900 261 T HA 0.355 4.705 4.350 0.000 0.000 0.303 261 T C 1.160 175.969 174.700 0.182 0.000 1.142 261 T CA 0.094 62.265 62.100 0.119 0.000 1.007 261 T CB 1.507 70.464 68.868 0.147 0.000 1.156 261 T HN 0.233 nan 8.240 nan 0.000 0.490 262 T N 0.845 115.537 114.554 0.230 0.000 3.129 262 T HA 0.192 4.542 4.350 0.000 0.000 0.251 262 T C 0.692 175.596 174.700 0.341 0.000 1.117 262 T CA -0.320 61.971 62.100 0.318 0.000 1.034 262 T CB -0.509 68.572 68.868 0.356 0.000 0.968 262 T HN 0.499 nan 8.240 nan 0.000 0.526 263 N N 3.076 121.932 118.700 0.261 0.000 2.292 263 N HA 0.249 4.990 4.740 0.000 0.000 0.242 263 N C -0.507 175.156 175.510 0.255 0.000 1.243 263 N CA 0.221 53.380 53.050 0.181 0.000 0.851 263 N CB 0.016 38.598 38.487 0.158 0.000 1.093 263 N HN 0.727 nan 8.380 nan 0.000 0.450 264 Y N -2.324 118.040 120.300 0.107 0.000 2.655 264 Y HA 0.606 5.156 4.550 0.000 0.000 0.336 264 Y C -0.904 175.029 175.900 0.056 0.000 1.154 264 Y CA -1.382 56.759 58.100 0.068 0.000 1.055 264 Y CB 1.249 39.730 38.460 0.035 0.000 1.295 264 Y HN 0.402 nan 8.280 nan 0.000 0.465 265 K N 2.030 122.568 120.400 0.229 0.000 2.318 265 K HA 0.792 5.112 4.320 0.000 0.000 0.249 265 K C -1.807 174.911 176.600 0.197 0.000 0.942 265 K CA -0.811 55.550 56.287 0.124 0.000 0.808 265 K CB 2.769 35.312 32.500 0.072 0.000 1.189 265 K HN 0.779 nan 8.250 nan 0.000 0.428 266 L N 2.012 123.317 121.223 0.138 0.000 2.365 266 L HA 0.321 4.661 4.340 0.000 0.000 0.273 266 L C 0.122 177.025 176.870 0.054 0.000 1.000 266 L CA -0.728 54.185 54.840 0.121 0.000 0.819 266 L CB 2.387 44.540 42.059 0.157 0.000 1.284 266 L HN 1.015 nan 8.230 nan 0.000 0.418 267 S N 0.053 115.767 115.700 0.023 0.000 2.686 267 S HA 0.223 4.693 4.470 0.000 0.000 0.270 267 S C 1.098 175.699 174.600 0.001 0.000 1.194 267 S CA -0.052 58.148 58.200 0.001 0.000 0.990 267 S CB 1.424 64.607 63.200 -0.029 0.000 1.029 267 S HN 0.673 nan 8.310 nan 0.000 0.560 268 S N -0.671 115.027 115.700 -0.003 0.000 2.453 268 S HA 0.036 4.506 4.470 0.000 0.000 0.231 268 S C 0.360 174.963 174.600 0.005 0.000 1.005 268 S CA 0.388 58.592 58.200 0.007 0.000 0.949 268 S CB -0.618 62.587 63.200 0.009 0.000 0.774 268 S HN 0.789 nan 8.310 nan 0.000 0.510 269 E N 1.851 122.031 120.200 -0.032 0.000 2.400 269 E HA 0.251 4.601 4.350 0.000 0.000 0.232 269 E C 0.954 177.461 176.600 -0.155 0.000 0.988 269 E CA -0.287 56.073 56.400 -0.067 0.000 0.823 269 E CB 1.314 30.932 29.700 -0.136 0.000 1.246 269 E HN 0.323 nan 8.360 nan 0.000 0.441 270 V N 0.678 120.572 119.914 -0.034 0.000 2.546 270 V HA -0.328 3.793 4.120 0.000 0.000 0.254 270 V C 2.125 178.194 176.094 -0.042 0.000 1.076 270 V CA 2.078 64.363 62.300 -0.026 0.000 1.087 270 V CB -0.880 30.958 31.823 0.026 0.000 0.674 270 V HN 0.771 nan 8.190 nan 0.000 0.470 271 H N 0.574 119.641 119.070 -0.005 0.000 2.489 271 H HA -0.062 4.494 4.556 0.000 0.000 0.293 271 H C 1.579 176.899 175.328 -0.013 0.000 1.066 271 H CA 1.561 57.602 56.048 -0.012 0.000 1.305 271 H CB -0.597 29.160 29.762 -0.010 0.000 1.386 271 H HN 0.497 nan 8.280 nan 0.000 0.551 272 N N 1.011 119.445 118.700 -0.444 0.000 2.446 272 N HA -0.067 4.673 4.740 0.000 0.000 0.179 272 N C 0.747 176.182 175.510 -0.126 0.000 1.054 272 N CA 0.554 53.441 53.050 -0.271 0.000 0.905 272 N CB 0.107 38.407 38.487 -0.312 0.000 0.973 272 N HN 0.499 nan 8.380 nan 0.000 0.448 273 D N 0.483 120.821 120.400 -0.104 0.000 2.333 273 D HA 0.006 4.646 4.640 0.000 0.000 0.208 273 D C 0.958 177.218 176.300 -0.067 0.000 0.984 273 D CA 0.312 54.271 54.000 -0.067 0.000 0.873 273 D CB 0.841 41.614 40.800 -0.045 0.000 0.935 273 D HN 0.105 nan 8.370 nan 0.000 0.521 274 V N -2.535 117.347 119.914 -0.054 0.000 3.019 274 V HA 0.730 4.850 4.120 0.000 0.000 0.317 274 V C 0.975 177.051 176.094 -0.030 0.000 1.094 274 V CA -0.855 61.414 62.300 -0.052 0.000 1.000 274 V CB 1.601 33.394 31.823 -0.049 0.000 1.060 274 V HN -0.146 nan 8.190 nan 0.000 0.443 275 A N 1.268 124.067 122.820 -0.034 0.000 2.235 275 A HA 0.362 4.682 4.320 0.000 0.000 0.208 275 A C 0.892 178.472 177.584 -0.007 0.000 1.172 275 A CA 0.213 52.237 52.037 -0.020 0.000 0.786 275 A CB -0.822 18.162 19.000 -0.027 0.000 0.804 275 A HN 0.757 nan 8.150 nan 0.000 0.479 276 I N 1.470 122.038 120.570 -0.003 0.000 2.587 276 I HA 0.017 4.187 4.170 0.000 0.000 0.284 276 I C 0.334 176.464 176.117 0.022 0.000 1.134 276 I CA 0.148 61.450 61.300 0.004 0.000 1.410 276 I CB 0.364 38.366 38.000 0.003 0.000 1.392 276 I HN 0.220 nan 8.210 nan 0.000 0.545 277 R N 7.067 127.574 120.500 0.011 0.000 2.221 277 R HA 0.361 4.701 4.340 0.000 0.000 0.327 277 R C -2.227 174.069 176.300 -0.007 0.000 1.033 277 R CA -1.719 54.388 56.100 0.013 0.000 0.887 277 R CB 0.343 30.646 30.300 0.005 0.000 1.057 277 R HN 0.346 nan 8.270 nan 0.000 0.455 278 P HA -0.018 nan 4.420 nan 0.000 0.262 278 P C -0.494 176.775 177.300 -0.051 0.000 1.182 278 P CA 0.254 63.314 63.100 -0.066 0.000 0.761 278 P CB 0.570 32.176 31.700 -0.158 0.000 0.795 279 R N 1.595 122.069 120.500 -0.044 0.000 2.500 279 R HA 0.252 4.592 4.340 0.000 0.000 0.275 279 R C 1.207 177.484 176.300 -0.039 0.000 1.051 279 R CA -0.450 55.630 56.100 -0.034 0.000 1.088 279 R CB 0.385 30.669 30.300 -0.027 0.000 1.063 279 R HN 0.403 nan 8.270 nan 0.000 0.511 280 T N 1.213 115.748 114.554 -0.032 0.000 2.777 280 T HA -0.109 4.241 4.350 0.000 0.000 0.266 280 T C 0.351 175.035 174.700 -0.027 0.000 1.040 280 T CA 1.536 63.617 62.100 -0.031 0.000 1.141 280 T CB -0.182 68.672 68.868 -0.024 0.000 0.868 280 T HN 0.803 nan 8.240 nan 0.000 0.444 281 N N -1.343 117.343 118.700 -0.023 0.000 3.339 281 N HA 0.240 4.980 4.740 0.000 0.000 0.275 281 N C -0.028 175.471 175.510 -0.017 0.000 1.514 281 N CA -0.765 52.273 53.050 -0.020 0.000 0.879 281 N CB 0.112 38.589 38.487 -0.017 0.000 1.557 281 N HN -0.104 nan 8.380 nan 0.000 0.524 282 L N -0.731 120.483 121.223 -0.015 0.000 2.275 282 L HA 0.010 4.350 4.340 0.000 0.000 0.215 282 L C 1.336 178.199 176.870 -0.012 0.000 1.119 282 L CA 1.749 56.581 54.840 -0.013 0.000 0.790 282 L CB -0.503 41.549 42.059 -0.012 0.000 0.919 282 L HN 0.916 nan 8.230 nan 0.000 0.443 283 T N -6.286 108.261 114.554 -0.012 0.000 3.054 283 T HA 0.079 4.429 4.350 0.000 0.000 0.255 283 T C 0.712 175.405 174.700 -0.011 0.000 1.035 283 T CA -0.194 61.900 62.100 -0.010 0.000 0.941 283 T CB -0.046 68.816 68.868 -0.009 0.000 1.026 283 T HN -0.056 nan 8.240 nan 0.000 0.533 284 T N 4.122 118.669 114.554 -0.012 0.000 2.762 284 T HA 0.531 4.881 4.350 0.000 0.000 0.303 284 T C 0.773 175.466 174.700 -0.013 0.000 0.977 284 T CA -0.624 61.469 62.100 -0.012 0.000 0.961 284 T CB 0.856 69.716 68.868 -0.014 0.000 0.944 284 T HN 0.429 nan 8.240 nan 0.000 0.481 285 V N 0.000 119.907 119.914 -0.011 0.000 2.409 285 V HA 0.000 4.120 4.120 0.000 0.000 0.244 285 V CA 0.000 62.293 62.300 -0.011 0.000 1.235 285 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 285 V HN 0.000 nan 8.190 nan 0.000 0.556