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 3nj8_1_B DATA FIRST_RESID 4 DATA SEQUENCE PIDLRGQTAF VAGVADSHGY GWAIAKHLAS AGARVALGTW PPVLGLFQKS DATA SEQUENCE LQSGRLDEDR KLPDGSLIEF AGVYPLDAAF DKPEDVPQDI KDNKRYAGVD DATA SEQUENCE GYTIKEVAVK VKQDLGNIDI LVHSLANGPE VTKPLLETSR KGYLAASSNS DATA SEQUENCE AYSFVSLLQH FGPIMNEGGS AVTLSYLAAE RVVPGYGGGM SSAKAALESD DATA SEQUENCE TRTLAWEAGQ KYGVRVNAIS AGPLKSRAAS AIXXXXXKSF IDYAIDYSYN DATA SEQUENCE NAPLRRDLHS DDVGGAALFL LSPLARAVSG VTLYVDNGLH AMGQAVDSRS DATA SEQUENCE MPP 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.322 177.300 0.037 0.000 1.155 4 P CA 0.000 63.116 63.100 0.026 0.000 0.800 4 P CB 0.000 31.712 31.700 0.020 0.000 0.726 5 I N 3.040 123.631 120.570 0.034 0.000 2.871 5 I HA 0.207 4.377 4.170 0.000 0.000 0.284 5 I C -1.102 175.030 176.117 0.024 0.000 1.390 5 I CA -0.622 60.702 61.300 0.041 0.000 0.958 5 I CB 1.192 39.228 38.000 0.061 0.000 1.618 5 I HN 0.117 nan 8.210 nan 0.000 0.595 6 D N 5.260 125.670 120.400 0.017 0.000 2.411 6 D HA 0.183 4.823 4.640 0.000 0.000 0.225 6 D C 0.424 176.729 176.300 0.009 0.000 1.156 6 D CA -0.461 53.544 54.000 0.008 0.000 0.874 6 D CB 1.653 42.455 40.800 0.004 0.000 1.034 6 D HN 0.389 nan 8.370 nan 0.000 0.502 7 L N 1.460 122.687 121.223 0.008 0.000 2.715 7 L HA 0.152 4.492 4.340 0.000 0.000 0.238 7 L C 1.186 178.059 176.870 0.004 0.000 1.212 7 L CA -0.311 54.534 54.840 0.008 0.000 1.017 7 L CB -0.489 41.575 42.059 0.009 0.000 1.269 7 L HN 0.040 nan 8.230 nan 0.000 0.452 8 R N 0.617 121.118 120.500 0.002 0.000 2.570 8 R HA 0.239 4.579 4.340 0.000 0.000 0.277 8 R C 1.264 177.567 176.300 0.005 0.000 1.039 8 R CA 0.861 56.961 56.100 0.000 0.000 1.065 8 R CB 0.276 30.575 30.300 -0.002 0.000 0.964 8 R HN 0.378 nan 8.270 nan 0.000 0.428 9 G N 1.873 110.676 108.800 0.006 0.000 2.143 9 G HA2 -0.286 3.675 3.960 0.000 0.000 0.249 9 G HA3 -0.286 3.675 3.960 0.000 0.000 0.249 9 G C -0.143 174.765 174.900 0.014 0.000 0.981 9 G CA -0.165 44.942 45.100 0.011 0.000 0.665 9 G HN 0.563 nan 8.290 nan 0.000 0.528 10 Q N 0.196 120.005 119.800 0.014 0.000 2.309 10 Q HA 0.604 4.944 4.340 0.000 0.000 0.264 10 Q C -0.565 175.450 176.000 0.025 0.000 1.008 10 Q CA -0.450 55.363 55.803 0.017 0.000 0.853 10 Q CB 1.891 30.637 28.738 0.013 0.000 1.314 10 Q HN 0.202 nan 8.270 nan 0.000 0.448 11 T N 1.090 115.664 114.554 0.033 0.000 2.829 11 T HA 0.688 5.038 4.350 0.000 0.000 0.282 11 T C -0.801 173.930 174.700 0.051 0.000 0.990 11 T CA -0.576 61.553 62.100 0.049 0.000 1.028 11 T CB 1.299 70.204 68.868 0.062 0.000 0.951 11 T HN 0.640 nan 8.240 nan 0.000 0.460 12 A N 2.489 125.347 122.820 0.064 0.000 2.414 12 A HA 0.808 5.128 4.320 0.000 0.000 0.306 12 A C -1.532 176.111 177.584 0.099 0.000 1.054 12 A CA -0.734 51.338 52.037 0.057 0.000 0.724 12 A CB 1.196 20.213 19.000 0.028 0.000 1.267 12 A HN 0.791 nan 8.150 nan 0.000 0.418 13 F N 2.677 122.561 119.950 -0.111 0.000 2.477 13 F HA 0.611 5.138 4.527 0.000 0.000 0.335 13 F C -0.954 174.761 175.800 -0.143 0.000 1.130 13 F CA -0.596 57.308 58.000 -0.160 0.000 0.948 13 F CB 1.840 40.618 39.000 -0.370 0.000 1.154 13 F HN 0.332 nan 8.300 nan 0.000 0.439 14 V N 6.116 125.577 119.914 -0.754 0.000 2.357 14 V HA 0.699 4.819 4.120 0.000 0.000 0.284 14 V C -0.026 175.640 176.094 -0.713 0.000 1.018 14 V CA -0.718 61.272 62.300 -0.517 0.000 0.841 14 V CB 0.918 32.590 31.823 -0.251 0.000 0.991 14 V HN 0.941 nan 8.190 nan 0.000 0.437 15 A N 3.545 126.133 122.820 -0.387 0.000 2.260 15 A HA 0.780 5.100 4.320 0.000 0.000 0.314 15 A C 0.866 178.402 177.584 -0.081 0.000 1.257 15 A CA 0.153 52.103 52.037 -0.145 0.000 0.871 15 A CB 0.655 19.799 19.000 0.240 0.000 1.166 15 A HN 1.962 nan 8.150 nan 0.000 0.522 16 G N 1.109 109.862 108.800 -0.079 0.000 2.247 16 G HA2 0.097 4.057 3.960 0.000 0.000 0.111 16 G HA3 0.097 4.057 3.960 0.000 0.000 0.111 16 G C -0.516 174.311 174.900 -0.120 0.000 1.045 16 G CA -0.094 44.949 45.100 -0.095 0.000 0.715 16 G HN 1.373 nan 8.290 nan 0.000 0.485 17 V N -0.007 119.815 119.914 -0.152 0.000 2.443 17 V HA 0.792 4.912 4.120 0.000 0.000 0.293 17 V C 0.649 176.415 176.094 -0.546 0.000 1.021 17 V CA 0.295 62.459 62.300 -0.228 0.000 0.848 17 V CB 1.321 33.068 31.823 -0.127 0.000 0.998 17 V HN 1.150 nan 8.190 nan 0.000 0.424 18 A N 3.635 126.051 122.820 -0.674 0.000 2.653 18 A HA 0.569 4.889 4.320 0.000 0.000 0.248 18 A C 0.115 177.127 177.584 -0.954 0.000 1.211 18 A CA 0.317 51.769 52.037 -0.975 0.000 0.991 18 A CB 0.203 18.982 19.000 -0.368 0.000 1.252 18 A HN 0.814 nan 8.150 nan 0.000 0.593 19 D N -2.196 117.777 120.400 -0.712 0.000 2.779 19 D HA 0.247 4.887 4.640 0.000 0.000 0.331 19 D C 0.101 176.004 176.300 -0.662 0.000 1.331 19 D CA 0.432 54.114 54.000 -0.531 0.000 0.866 19 D CB 0.049 40.594 40.800 -0.425 0.000 1.409 19 D HN 0.059 nan 8.370 nan 0.000 0.486 20 S N -2.023 113.026 115.700 -1.084 0.000 2.582 20 S HA 0.213 4.684 4.470 0.000 0.000 0.234 20 S C 0.140 174.238 174.600 -0.836 0.000 0.961 20 S CA -0.059 57.281 58.200 -1.434 0.000 0.953 20 S CB -0.831 61.553 63.200 -1.360 0.000 0.800 20 S HN 0.565 nan 8.310 nan 0.000 0.471 21 H N 0.385 119.283 119.070 -0.286 0.000 2.800 21 H HA 0.398 4.954 4.556 -0.000 0.000 0.257 21 H C 1.558 176.779 175.328 -0.180 0.000 0.967 21 H CA -0.210 55.714 56.048 -0.207 0.000 1.192 21 H CB -0.180 29.461 29.762 -0.201 0.000 1.441 21 H HN 0.457 nan 8.280 nan 0.000 0.461 22 G N -0.348 108.417 108.800 -0.059 0.000 2.699 22 G HA2 -0.110 3.850 3.960 0.000 0.000 0.246 22 G HA3 -0.110 3.850 3.960 0.000 0.000 0.246 22 G C -0.091 174.792 174.900 -0.027 0.000 1.219 22 G CA -0.208 44.840 45.100 -0.087 0.000 0.866 22 G HN 0.235 nan 8.290 nan 0.000 0.572 23 Y N 1.184 121.492 120.300 0.014 0.000 2.274 23 Y HA -0.075 4.475 4.550 -0.000 0.000 0.290 23 Y C 2.877 178.795 175.900 0.031 0.000 1.145 23 Y CA 1.199 59.311 58.100 0.019 0.000 1.203 23 Y CB -0.685 37.761 38.460 -0.023 0.000 0.984 23 Y HN 0.573 nan 8.280 nan 0.000 0.533 24 G N 0.194 109.086 108.800 0.154 0.000 2.631 24 G HA2 -0.343 3.617 3.960 0.000 0.000 0.219 24 G HA3 -0.343 3.617 3.960 0.000 0.000 0.219 24 G C 1.693 176.675 174.900 0.136 0.000 1.214 24 G CA 1.012 46.160 45.100 0.080 0.000 0.785 24 G HN 0.583 nan 8.290 nan 0.000 0.596 25 W N 1.775 123.070 121.300 -0.008 0.000 2.289 25 W HA -0.262 4.398 4.660 -0.000 0.000 0.331 25 W C 2.831 179.419 176.519 0.114 0.000 1.283 25 W CA 2.908 60.283 57.345 0.051 0.000 1.252 25 W CB -0.750 28.724 29.460 0.023 0.000 1.153 25 W HN 0.383 nan 8.180 nan 0.000 0.467 26 A N 0.708 123.704 122.820 0.292 0.000 1.896 26 A HA -0.303 4.017 4.320 0.000 0.000 0.220 26 A C 2.033 179.657 177.584 0.066 0.000 1.206 26 A CA 2.885 55.041 52.037 0.198 0.000 0.647 26 A CB -1.357 17.782 19.000 0.232 0.000 0.828 26 A HN 0.439 nan 8.150 nan 0.000 0.455 27 I N -0.362 120.236 120.570 0.046 0.000 2.091 27 I HA -0.338 3.833 4.170 0.000 0.000 0.239 27 I C 2.985 179.105 176.117 0.005 0.000 1.061 27 I CA 1.440 62.745 61.300 0.009 0.000 1.317 27 I CB -0.466 37.534 38.000 -0.000 0.000 1.031 27 I HN 0.373 nan 8.210 nan 0.000 0.401 28 A N 0.079 122.878 122.820 -0.035 0.000 1.986 28 A HA -0.289 4.031 4.320 0.000 0.000 0.220 28 A C 2.373 179.892 177.584 -0.109 0.000 1.171 28 A CA 2.028 54.036 52.037 -0.047 0.000 0.640 28 A CB -0.591 18.397 19.000 -0.020 0.000 0.811 28 A HN 0.399 nan 8.150 nan 0.000 0.451 29 K N -1.837 118.462 120.400 -0.170 0.000 2.062 29 K HA -0.136 4.184 4.320 0.000 0.000 0.205 29 K C 1.922 178.517 176.600 -0.008 0.000 1.051 29 K CA 1.333 57.518 56.287 -0.170 0.000 0.941 29 K CB -0.179 32.225 32.500 -0.159 0.000 0.719 29 K HN 0.596 nan 8.250 nan 0.000 0.440 30 H N 0.441 119.471 119.070 -0.067 0.000 2.428 30 H HA 0.013 4.569 4.556 0.000 0.000 0.296 30 H C 1.797 177.105 175.328 -0.035 0.000 1.062 30 H CA 1.001 57.032 56.048 -0.029 0.000 1.350 30 H CB 0.032 29.798 29.762 0.008 0.000 1.403 30 H HN 0.078 nan 8.280 nan 0.000 0.533 31 L N -0.504 120.763 121.223 0.074 0.000 2.017 31 L HA -0.166 4.174 4.340 0.000 0.000 0.208 31 L C 2.660 179.515 176.870 -0.025 0.000 1.073 31 L CA 1.075 55.928 54.840 0.022 0.000 0.745 31 L CB -0.561 41.505 42.059 0.011 0.000 0.894 31 L HN 0.313 nan 8.230 nan 0.000 0.432 32 A N 0.223 123.001 122.820 -0.070 0.000 1.908 32 A HA -0.241 4.079 4.320 0.000 0.000 0.218 32 A C 2.474 179.997 177.584 -0.101 0.000 1.181 32 A CA 2.094 54.062 52.037 -0.116 0.000 0.627 32 A CB -0.790 18.081 19.000 -0.214 0.000 0.818 32 A HN 0.544 nan 8.150 nan 0.000 0.445 33 S N -0.446 115.192 115.700 -0.104 0.000 2.474 33 S HA 0.193 4.663 4.470 0.000 0.000 0.235 33 S C 1.603 176.157 174.600 -0.077 0.000 0.997 33 S CA 1.065 59.199 58.200 -0.110 0.000 0.949 33 S CB -0.330 62.768 63.200 -0.171 0.000 0.766 33 S HN 0.915 nan 8.310 nan 0.000 0.517 34 A N 0.250 123.040 122.820 -0.050 0.000 2.308 34 A HA 0.640 4.960 4.320 0.000 0.000 0.217 34 A C 1.649 179.220 177.584 -0.022 0.000 1.216 34 A CA 0.419 52.441 52.037 -0.025 0.000 0.864 34 A CB -0.558 18.443 19.000 0.002 0.000 0.902 34 A HN 1.435 nan 8.150 nan 0.000 0.499 35 G N -2.013 106.767 108.800 -0.034 0.000 2.192 35 G HA2 0.166 4.126 3.960 0.000 0.000 0.193 35 G HA3 0.166 4.126 3.960 0.000 0.000 0.193 35 G C 0.450 175.335 174.900 -0.024 0.000 0.999 35 G CA 0.053 45.135 45.100 -0.029 0.000 0.659 35 G HN 1.442 nan 8.290 nan 0.000 0.503 36 A N 0.501 123.308 122.820 -0.022 0.000 2.386 36 A HA 0.717 5.037 4.320 0.000 0.000 0.248 36 A C 0.760 178.334 177.584 -0.016 0.000 1.082 36 A CA -0.036 51.994 52.037 -0.011 0.000 0.789 36 A CB 0.315 19.314 19.000 -0.002 0.000 1.025 36 A HN 0.437 nan 8.150 nan 0.000 0.490 37 R N 0.241 120.744 120.500 0.005 0.000 2.438 37 R HA 0.432 4.772 4.340 0.000 0.000 0.287 37 R C -1.227 175.097 176.300 0.041 0.000 1.077 37 R CA -0.087 56.025 56.100 0.019 0.000 1.034 37 R CB 0.849 31.174 30.300 0.042 0.000 0.993 37 R HN 0.449 nan 8.270 nan 0.000 0.459 38 V N 2.548 122.497 119.914 0.058 0.000 2.482 38 V HA 0.475 4.595 4.120 0.000 0.000 0.295 38 V C -0.164 176.076 176.094 0.243 0.000 1.026 38 V CA -0.820 61.547 62.300 0.111 0.000 0.856 38 V CB 1.471 33.337 31.823 0.072 0.000 1.001 38 V HN 0.933 nan 8.190 nan 0.000 0.424 39 A N 5.558 128.493 122.820 0.191 0.000 2.288 39 A HA 1.036 5.356 4.320 0.000 0.000 0.328 39 A C -0.931 176.640 177.584 -0.021 0.000 1.123 39 A CA -0.703 51.470 52.037 0.227 0.000 0.861 39 A CB 1.356 20.550 19.000 0.325 0.000 1.272 39 A HN 0.774 nan 8.150 nan 0.000 0.490 40 L N -0.136 121.084 121.223 -0.006 0.000 2.409 40 L HA 0.659 4.999 4.340 0.000 0.000 0.262 40 L C 0.238 177.064 176.870 -0.073 0.000 0.992 40 L CA -0.744 53.959 54.840 -0.228 0.000 0.817 40 L CB 2.522 44.497 42.059 -0.140 0.000 1.350 40 L HN 0.823 nan 8.230 nan 0.000 0.411 41 G N 0.369 109.022 108.800 -0.246 0.000 2.370 41 G HA2 0.641 4.601 3.960 0.000 0.000 0.317 41 G HA3 0.641 4.601 3.960 0.000 0.000 0.317 41 G C -0.785 174.201 174.900 0.143 0.000 1.162 41 G CA -0.162 45.060 45.100 0.203 0.000 0.922 41 G HN 0.412 nan 8.290 nan 0.000 0.454 42 T N 1.927 116.609 114.554 0.212 0.000 2.841 42 T HA 0.241 4.591 4.350 0.000 0.000 0.283 42 T C -0.877 173.958 174.700 0.225 0.000 1.000 42 T CA -0.455 61.738 62.100 0.155 0.000 0.977 42 T CB 1.513 70.468 68.868 0.145 0.000 0.979 42 T HN 0.509 nan 8.240 nan 0.000 0.446 43 W N 5.761 127.050 121.300 -0.018 0.000 2.505 43 W HA 0.198 4.857 4.660 -0.000 0.000 0.332 43 W C -2.081 174.369 176.519 -0.116 0.000 1.434 43 W CA -1.664 55.658 57.345 -0.039 0.000 1.320 43 W CB 0.025 29.446 29.460 -0.064 0.000 1.363 43 W HN 0.574 nan 8.180 nan 0.000 0.565 44 P HA -0.293 nan 4.420 nan 0.000 0.216 44 P C -1.116 175.783 177.300 -0.668 0.000 1.167 44 P CA 3.294 66.070 63.100 -0.539 0.000 0.933 44 P CB -0.972 30.204 31.700 -0.872 0.000 0.793 45 P HA -0.147 nan 4.420 nan 0.000 0.216 45 P C 1.256 178.299 177.300 -0.428 0.000 1.154 45 P CA 1.627 64.214 63.100 -0.855 0.000 0.865 45 P CB -0.664 30.334 31.700 -1.170 0.000 0.789 46 V N -4.502 115.237 119.914 -0.293 0.000 3.514 46 V HA 0.131 4.251 4.120 0.000 0.000 0.301 46 V C 1.735 177.821 176.094 -0.014 0.000 1.346 46 V CA 0.100 62.350 62.300 -0.083 0.000 1.156 46 V CB -1.060 30.782 31.823 0.033 0.000 1.029 46 V HN -0.068 nan 8.190 nan 0.000 0.428 47 L N 2.858 124.050 121.223 -0.051 0.000 1.988 47 L HA 0.272 4.612 4.340 0.000 0.000 0.207 47 L C 2.518 179.422 176.870 0.056 0.000 1.071 47 L CA 2.538 57.406 54.840 0.046 0.000 0.744 47 L CB -1.352 40.708 42.059 0.001 0.000 0.893 47 L HN 0.312 nan 8.230 nan 0.000 0.433 48 G N -0.115 108.676 108.800 -0.015 0.000 2.556 48 G HA2 -0.315 3.645 3.960 0.000 0.000 0.220 48 G HA3 -0.315 3.645 3.960 0.000 0.000 0.220 48 G C 1.615 176.519 174.900 0.008 0.000 1.156 48 G CA 1.557 46.647 45.100 -0.015 0.000 0.766 48 G HN 0.461 nan 8.290 nan 0.000 0.583 49 L N -0.959 120.278 121.223 0.023 0.000 2.027 49 L HA 0.047 4.387 4.340 0.000 0.000 0.206 49 L C 2.564 179.493 176.870 0.099 0.000 1.074 49 L CA 1.082 55.946 54.840 0.040 0.000 0.745 49 L CB -0.547 41.530 42.059 0.031 0.000 0.898 49 L HN 0.289 nan 8.230 nan 0.000 0.433 50 F N 0.748 120.669 119.950 -0.047 0.000 2.065 50 F HA -0.344 4.183 4.527 0.000 0.000 0.298 50 F C 2.781 178.562 175.800 -0.032 0.000 1.112 50 F CA 1.625 59.596 58.000 -0.049 0.000 1.212 50 F CB -0.016 38.958 39.000 -0.044 0.000 0.975 50 F HN 0.066 nan 8.300 nan 0.000 0.476 51 Q N 0.285 120.012 119.800 -0.122 0.000 2.077 51 Q HA -0.311 4.029 4.340 0.000 0.000 0.206 51 Q C 2.234 178.154 176.000 -0.133 0.000 0.989 51 Q CA 2.215 57.897 55.803 -0.203 0.000 0.853 51 Q CB -0.305 28.375 28.738 -0.097 0.000 0.907 51 Q HN 0.413 nan 8.270 nan 0.000 0.418 52 K N 0.138 120.501 120.400 -0.062 0.000 2.044 52 K HA -0.187 4.133 4.320 0.000 0.000 0.210 52 K C 2.232 178.804 176.600 -0.046 0.000 1.049 52 K CA 1.719 57.981 56.287 -0.041 0.000 0.927 52 K CB -0.025 32.464 32.500 -0.019 0.000 0.713 52 K HN 0.059 nan 8.250 nan 0.000 0.443 53 S N 1.267 116.943 115.700 -0.040 0.000 2.368 53 S HA -0.201 4.269 4.470 0.000 0.000 0.226 53 S C 1.899 176.459 174.600 -0.067 0.000 1.044 53 S CA 1.587 59.766 58.200 -0.036 0.000 1.062 53 S CB -0.395 62.809 63.200 0.007 0.000 0.931 53 S HN 0.239 nan 8.310 nan 0.000 0.440 54 L N 1.107 122.244 121.223 -0.144 0.000 1.961 54 L HA -0.188 4.152 4.340 0.000 0.000 0.210 54 L C 3.065 179.904 176.870 -0.051 0.000 1.072 54 L CA 1.795 56.567 54.840 -0.113 0.000 0.749 54 L CB -1.090 40.837 42.059 -0.220 0.000 0.889 54 L HN 0.339 nan 8.230 nan 0.000 0.432 55 Q N 0.192 119.955 119.800 -0.062 0.000 2.133 55 Q HA -0.262 4.078 4.340 0.000 0.000 0.208 55 Q C 2.475 178.463 176.000 -0.019 0.000 0.991 55 Q CA 2.244 58.027 55.803 -0.033 0.000 0.867 55 Q CB -0.760 27.956 28.738 -0.036 0.000 0.911 55 Q HN 0.815 nan 8.270 nan 0.000 0.417 56 S N -1.085 114.602 115.700 -0.022 0.000 2.419 56 S HA 0.030 4.500 4.470 0.000 0.000 0.235 56 S C 1.707 176.305 174.600 -0.004 0.000 1.019 56 S CA 1.307 59.500 58.200 -0.012 0.000 0.982 56 S CB -0.886 62.306 63.200 -0.013 0.000 0.789 56 S HN 1.801 nan 8.310 nan 0.000 0.490 57 G N 1.462 110.262 108.800 -0.000 0.000 2.204 57 G HA2 -0.276 3.684 3.960 0.000 0.000 0.244 57 G HA3 -0.276 3.684 3.960 0.000 0.000 0.244 57 G C 0.433 175.341 174.900 0.012 0.000 1.062 57 G CA 0.359 45.465 45.100 0.011 0.000 0.798 57 G HN 0.723 nan 8.290 nan 0.000 0.496 58 R N -0.810 119.694 120.500 0.007 0.000 2.344 58 R HA 0.428 4.768 4.340 0.000 0.000 0.209 58 R C 1.720 178.021 176.300 0.001 0.000 0.886 58 R CA 0.021 56.123 56.100 0.003 0.000 1.040 58 R CB 0.020 30.318 30.300 -0.004 0.000 1.114 58 R HN 0.381 nan 8.270 nan 0.000 0.547 59 L N 1.249 122.473 121.223 0.003 0.000 2.629 59 L HA 0.149 4.489 4.340 0.000 0.000 0.230 59 L C 0.242 177.160 176.870 0.080 0.000 1.151 59 L CA 0.025 54.862 54.840 -0.003 0.000 0.924 59 L CB 0.341 42.377 42.059 -0.038 0.000 1.137 59 L HN 0.140 nan 8.230 nan 0.000 0.457 60 D N -0.003 120.439 120.400 0.071 0.000 2.224 60 D HA -0.148 4.492 4.640 0.000 0.000 0.205 60 D C 2.024 178.381 176.300 0.094 0.000 0.965 60 D CA 0.744 54.797 54.000 0.088 0.000 0.852 60 D CB 0.262 41.095 40.800 0.055 0.000 0.947 60 D HN 0.142 nan 8.370 nan 0.000 0.494 61 E N 0.602 120.848 120.200 0.077 0.000 2.106 61 E HA -0.122 4.228 4.350 0.000 0.000 0.192 61 E C 1.373 178.050 176.600 0.128 0.000 0.984 61 E CA 0.701 57.150 56.400 0.082 0.000 0.806 61 E CB -0.096 29.640 29.700 0.059 0.000 0.750 61 E HN 0.405 nan 8.360 nan 0.000 0.458 62 D N 0.272 120.767 120.400 0.157 0.000 2.224 62 D HA -0.059 4.581 4.640 0.000 0.000 0.205 62 D C 1.318 177.900 176.300 0.470 0.000 0.965 62 D CA 0.494 54.664 54.000 0.284 0.000 0.852 62 D CB 0.097 40.967 40.800 0.116 0.000 0.947 62 D HN 0.111 nan 8.370 nan 0.000 0.494 63 R N 0.581 121.304 120.500 0.371 0.000 2.334 63 R HA 0.058 4.398 4.340 0.000 0.000 0.220 63 R C 0.499 176.873 176.300 0.124 0.000 0.917 63 R CA -0.208 56.070 56.100 0.296 0.000 1.073 63 R CB 0.270 30.727 30.300 0.262 0.000 1.056 63 R HN -0.174 nan 8.270 nan 0.000 0.506 64 K N 1.724 122.196 120.400 0.119 0.000 2.339 64 K HA 0.143 4.463 4.320 0.000 0.000 0.286 64 K C -0.621 175.994 176.600 0.025 0.000 1.050 64 K CA 0.084 56.406 56.287 0.058 0.000 0.956 64 K CB 0.383 32.918 32.500 0.058 0.000 0.990 64 K HN -0.008 nan 8.250 nan 0.000 0.475 65 L N 7.633 128.850 121.223 -0.010 0.000 2.326 65 L HA 0.305 4.645 4.340 0.000 0.000 0.278 65 L C -1.495 175.357 176.870 -0.029 0.000 1.092 65 L CA -2.239 52.579 54.840 -0.037 0.000 0.810 65 L CB 1.279 43.304 42.059 -0.057 0.000 1.153 65 L HN 0.623 nan 8.230 nan 0.000 0.439 66 P HA -0.124 nan 4.420 nan 0.000 0.261 66 P C -0.287 176.996 177.300 -0.027 0.000 1.277 66 P CA 0.807 63.887 63.100 -0.033 0.000 0.748 66 P CB -0.107 31.563 31.700 -0.051 0.000 1.062 67 D N -4.358 116.026 120.400 -0.025 0.000 2.449 67 D HA 0.169 4.809 4.640 0.000 0.000 0.255 67 D C 1.406 177.697 176.300 -0.016 0.000 1.121 67 D CA 0.585 54.572 54.000 -0.021 0.000 0.830 67 D CB -0.276 40.508 40.800 -0.027 0.000 1.280 67 D HN 0.132 nan 8.370 nan 0.000 0.522 68 G N 0.492 109.284 108.800 -0.014 0.000 2.255 68 G HA2 -0.182 3.778 3.960 0.000 0.000 0.196 68 G HA3 -0.182 3.778 3.960 0.000 0.000 0.196 68 G C 0.341 175.234 174.900 -0.011 0.000 0.998 68 G CA 0.124 45.219 45.100 -0.008 0.000 0.656 68 G HN 0.716 nan 8.290 nan 0.000 0.490 69 S N 0.349 116.037 115.700 -0.021 0.000 2.603 69 S HA 0.727 5.197 4.470 0.000 0.000 0.268 69 S C 0.170 174.752 174.600 -0.029 0.000 1.317 69 S CA -0.461 57.722 58.200 -0.029 0.000 1.012 69 S CB 1.969 65.144 63.200 -0.042 0.000 0.926 69 S HN 0.549 nan 8.310 nan 0.000 0.539 70 L N 2.360 123.563 121.223 -0.033 0.000 2.295 70 L HA 0.397 4.737 4.340 0.000 0.000 0.285 70 L C 0.198 177.013 176.870 -0.091 0.000 1.035 70 L CA -1.068 53.753 54.840 -0.031 0.000 0.806 70 L CB 0.962 43.019 42.059 -0.004 0.000 1.214 70 L HN 0.619 nan 8.230 nan 0.000 0.426 71 I N 1.966 122.454 120.570 -0.137 0.000 2.993 71 I HA -0.120 4.050 4.170 0.000 0.000 0.301 71 I C 0.496 176.388 176.117 -0.376 0.000 1.229 71 I CA 0.624 61.734 61.300 -0.316 0.000 1.435 71 I CB 0.350 38.063 38.000 -0.478 0.000 1.328 71 I HN 0.568 nan 8.210 nan 0.000 0.584 72 E N 5.188 125.107 120.200 -0.469 0.000 2.272 72 E HA 0.532 4.882 4.350 0.000 0.000 0.269 72 E C -1.094 175.221 176.600 -0.476 0.000 0.877 72 E CA -0.694 55.492 56.400 -0.356 0.000 0.755 72 E CB 2.395 32.006 29.700 -0.150 0.000 1.192 72 E HN 0.282 nan 8.360 nan 0.000 0.422 73 F N 0.382 120.331 119.950 -0.001 0.000 2.443 73 F HA 0.580 5.107 4.527 0.000 0.000 0.335 73 F C 1.429 177.259 175.800 0.050 0.000 1.104 73 F CA -0.784 57.228 58.000 0.021 0.000 1.013 73 F CB 1.714 40.733 39.000 0.031 0.000 1.136 73 F HN 0.731 nan 8.300 nan 0.000 0.470 74 A N 2.573 125.545 122.820 0.253 0.000 2.168 74 A HA 0.475 4.795 4.320 0.000 0.000 0.215 74 A C 0.910 178.654 177.584 0.266 0.000 1.152 74 A CA 0.928 53.090 52.037 0.210 0.000 0.716 74 A CB -0.680 18.433 19.000 0.189 0.000 0.794 74 A HN 1.011 nan 8.150 nan 0.000 0.465 75 G N -1.760 107.236 108.800 0.326 0.000 2.318 75 G HA2 0.419 4.379 3.960 0.000 0.000 0.306 75 G HA3 0.419 4.379 3.960 0.000 0.000 0.306 75 G C -1.386 173.698 174.900 0.306 0.000 1.696 75 G CA -0.413 44.851 45.100 0.273 0.000 0.905 75 G HN 0.403 nan 8.290 nan 0.000 0.700 76 V N 2.851 122.809 119.914 0.073 0.000 2.294 76 V HA 0.384 4.504 4.120 0.000 0.000 0.272 76 V C -0.787 175.369 176.094 0.104 0.000 1.027 76 V CA -0.748 61.628 62.300 0.127 0.000 0.823 76 V CB 0.046 31.892 31.823 0.038 0.000 1.030 76 V HN 0.572 nan 8.190 nan 0.000 0.457 77 Y N 6.506 126.925 120.300 0.199 0.000 2.326 77 Y HA 0.415 4.965 4.550 -0.000 0.000 0.337 77 Y C -1.847 174.198 175.900 0.243 0.000 1.023 77 Y CA -3.189 55.056 58.100 0.242 0.000 1.143 77 Y CB 1.060 39.727 38.460 0.344 0.000 1.183 77 Y HN 0.423 nan 8.280 nan 0.000 0.485 78 P HA 0.038 nan 4.420 nan 0.000 0.264 78 P C -0.858 176.689 177.300 0.412 0.000 1.193 78 P CA 0.202 63.475 63.100 0.288 0.000 0.763 78 P CB 1.036 32.883 31.700 0.245 0.000 0.810 79 L N 3.076 124.538 121.223 0.398 0.000 2.562 79 L HA 0.478 4.818 4.340 0.000 0.000 0.266 79 L C -1.564 175.606 176.870 0.500 0.000 0.949 79 L CA -0.236 54.882 54.840 0.464 0.000 0.879 79 L CB 2.062 44.393 42.059 0.454 0.000 1.278 79 L HN 0.121 nan 8.230 nan 0.000 0.404 80 D N 3.830 124.588 120.400 0.596 0.000 2.453 80 D HA 0.508 5.148 4.640 0.000 0.000 0.238 80 D C 0.484 177.011 176.300 0.379 0.000 1.088 80 D CA 0.142 54.499 54.000 0.595 0.000 0.854 80 D CB 2.279 43.595 40.800 0.860 0.000 1.076 80 D HN 0.725 nan 8.370 nan 0.000 0.533 81 A N 2.918 125.882 122.820 0.240 0.000 2.235 81 A HA 0.213 4.533 4.320 0.000 0.000 0.208 81 A C 1.674 179.294 177.584 0.060 0.000 1.172 81 A CA 0.830 52.973 52.037 0.176 0.000 0.786 81 A CB 0.042 19.158 19.000 0.193 0.000 0.804 81 A HN 0.525 nan 8.150 nan 0.000 0.479 82 A N -0.995 121.739 122.820 -0.143 0.000 2.238 82 A HA 0.468 4.788 4.320 0.000 0.000 0.208 82 A C 0.206 177.495 177.584 -0.492 0.000 1.177 82 A CA 0.186 51.973 52.037 -0.417 0.000 0.804 82 A CB -0.288 18.277 19.000 -0.725 0.000 0.823 82 A HN 0.406 nan 8.150 nan 0.000 0.482 83 F N -1.136 118.934 119.950 0.201 0.000 2.539 83 F HA 0.340 4.867 4.527 -0.000 0.000 0.318 83 F C 0.227 176.087 175.800 0.100 0.000 1.135 83 F CA -1.147 56.940 58.000 0.145 0.000 0.915 83 F CB 1.894 40.986 39.000 0.154 0.000 1.176 83 F HN -0.030 nan 8.300 nan 0.000 0.440 84 D N 1.337 121.890 120.400 0.256 0.000 2.320 84 D HA 0.020 4.660 4.640 0.000 0.000 0.228 84 D C 0.321 176.617 176.300 -0.007 0.000 0.978 84 D CA 1.056 55.125 54.000 0.114 0.000 0.905 84 D CB 0.377 41.286 40.800 0.182 0.000 1.051 84 D HN 0.505 nan 8.370 nan 0.000 0.471 85 K N 0.184 120.599 120.400 0.024 0.000 2.443 85 K HA 0.365 4.685 4.320 0.000 0.000 0.251 85 K C -2.475 174.090 176.600 -0.059 0.000 0.972 85 K CA -1.462 54.803 56.287 -0.038 0.000 0.833 85 K CB 2.863 35.355 32.500 -0.014 0.000 1.317 85 K HN -0.311 nan 8.250 nan 0.000 0.441 86 P HA -0.259 nan 4.420 nan 0.000 0.219 86 P C 0.781 178.000 177.300 -0.136 0.000 1.146 86 P CA 1.521 64.524 63.100 -0.162 0.000 0.808 86 P CB 0.051 31.662 31.700 -0.148 0.000 0.779 87 E N -0.271 119.880 120.200 -0.081 0.000 2.472 87 E HA -0.141 4.209 4.350 0.000 0.000 0.200 87 E C 0.661 177.228 176.600 -0.055 0.000 1.046 87 E CA 0.677 57.040 56.400 -0.061 0.000 0.871 87 E CB -0.658 29.023 29.700 -0.032 0.000 0.806 87 E HN 0.204 nan 8.360 nan 0.000 0.533 88 D N 0.901 121.269 120.400 -0.053 0.000 2.360 88 D HA 0.069 4.709 4.640 0.000 0.000 0.210 88 D C -0.065 176.167 176.300 -0.114 0.000 1.047 88 D CA 0.115 54.115 54.000 -0.001 0.000 0.854 88 D CB 0.825 41.697 40.800 0.118 0.000 0.936 88 D HN 0.014 nan 8.370 nan 0.000 0.514 89 V N 3.382 123.098 119.914 -0.330 0.000 2.385 89 V HA 0.188 4.308 4.120 0.000 0.000 0.269 89 V C -1.802 174.080 176.094 -0.353 0.000 1.043 89 V CA -1.440 60.462 62.300 -0.664 0.000 0.906 89 V CB 1.127 32.510 31.823 -0.732 0.000 0.995 89 V HN -0.098 nan 8.190 nan 0.000 0.467 90 P HA 0.005 nan 4.420 nan 0.000 0.272 90 P C 0.473 177.694 177.300 -0.131 0.000 1.243 90 P CA -0.099 62.925 63.100 -0.126 0.000 0.803 90 P CB 0.573 32.242 31.700 -0.051 0.000 0.974 91 Q N 0.174 119.928 119.800 -0.077 0.000 2.398 91 Q HA -0.081 4.259 4.340 0.000 0.000 0.204 91 Q C 0.957 176.925 176.000 -0.054 0.000 0.932 91 Q CA 1.312 57.076 55.803 -0.065 0.000 0.916 91 Q CB -0.467 28.246 28.738 -0.041 0.000 1.024 91 Q HN 0.342 nan 8.270 nan 0.000 0.504 92 D N 0.496 120.870 120.400 -0.043 0.000 2.077 92 D HA -0.175 4.465 4.640 0.000 0.000 0.196 92 D C 1.675 177.944 176.300 -0.052 0.000 0.986 92 D CA 0.994 54.979 54.000 -0.025 0.000 0.829 92 D CB -0.345 40.457 40.800 0.003 0.000 0.983 92 D HN 0.243 nan 8.370 nan 0.000 0.453 93 I N 1.358 121.864 120.570 -0.106 0.000 2.118 93 I HA -0.244 3.926 4.170 0.000 0.000 0.241 93 I C 2.250 178.218 176.117 -0.249 0.000 1.070 93 I CA 1.183 62.334 61.300 -0.249 0.000 1.327 93 I CB -1.072 36.692 38.000 -0.392 0.000 1.034 93 I HN 0.049 nan 8.210 nan 0.000 0.405 94 K N 0.342 120.633 120.400 -0.183 0.000 2.173 94 K HA -0.226 4.094 4.320 0.000 0.000 0.207 94 K C 1.196 177.774 176.600 -0.037 0.000 1.046 94 K CA 1.777 58.008 56.287 -0.092 0.000 0.929 94 K CB -0.105 32.346 32.500 -0.081 0.000 0.720 94 K HN 0.390 nan 8.250 nan 0.000 0.453 95 D N -0.341 120.037 120.400 -0.037 0.000 2.379 95 D HA -0.037 4.603 4.640 0.000 0.000 0.208 95 D C 0.149 176.457 176.300 0.013 0.000 1.065 95 D CA 0.059 54.055 54.000 -0.007 0.000 0.848 95 D CB -0.139 40.655 40.800 -0.009 0.000 0.949 95 D HN 0.040 nan 8.370 nan 0.000 0.509 96 N N 1.423 120.134 118.700 0.018 0.000 2.447 96 N HA -0.038 4.702 4.740 0.000 0.000 0.263 96 N C 1.271 176.833 175.510 0.088 0.000 1.226 96 N CA 0.344 53.435 53.050 0.068 0.000 0.906 96 N CB 0.956 39.519 38.487 0.127 0.000 1.060 96 N HN 0.051 nan 8.380 nan 0.000 0.468 97 K N 4.309 124.738 120.400 0.047 0.000 2.113 97 K HA -0.168 4.152 4.320 0.000 0.000 0.208 97 K C 1.905 178.503 176.600 -0.002 0.000 1.047 97 K CA 1.886 58.185 56.287 0.020 0.000 0.928 97 K CB -0.583 31.919 32.500 0.004 0.000 0.716 97 K HN 0.797 nan 8.250 nan 0.000 0.446 98 R N -1.458 119.029 120.500 -0.022 0.000 2.280 98 R HA 0.058 4.398 4.340 0.000 0.000 0.207 98 R C 0.930 177.065 176.300 -0.276 0.000 1.043 98 R CA 0.818 56.825 56.100 -0.155 0.000 1.006 98 R CB -0.099 30.063 30.300 -0.229 0.000 0.885 98 R HN 0.608 nan 8.270 nan 0.000 0.467 99 Y N 0.489 120.681 120.300 -0.180 0.000 2.532 99 Y HA 0.332 4.882 4.550 0.000 0.000 0.283 99 Y C 0.625 176.453 175.900 -0.120 0.000 1.181 99 Y CA -0.756 57.214 58.100 -0.216 0.000 1.256 99 Y CB 0.204 38.528 38.460 -0.227 0.000 1.112 99 Y HN -0.009 nan 8.280 nan 0.000 0.521 100 A N 0.255 123.083 122.820 0.014 0.000 2.492 100 A HA 0.426 4.746 4.320 0.000 0.000 0.254 100 A C 1.469 179.063 177.584 0.017 0.000 1.091 100 A CA 0.560 52.609 52.037 0.021 0.000 0.768 100 A CB -0.662 18.338 19.000 0.000 0.000 1.028 100 A HN 0.890 nan 8.150 nan 0.000 0.498 101 G N 0.881 109.704 108.800 0.039 0.000 2.273 101 G HA2 0.069 4.029 3.960 0.000 0.000 0.280 101 G HA3 0.069 4.029 3.960 0.000 0.000 0.280 101 G C 0.095 175.026 174.900 0.052 0.000 1.047 101 G CA 0.642 45.765 45.100 0.038 0.000 0.869 101 G HN 2.288 nan 8.290 nan 0.000 0.502 102 V N -3.544 116.426 119.914 0.094 0.000 2.841 102 V HA 0.955 5.075 4.120 0.000 0.000 0.310 102 V C -0.504 175.761 176.094 0.284 0.000 1.090 102 V CA -0.979 61.407 62.300 0.143 0.000 0.930 102 V CB 2.440 34.318 31.823 0.091 0.000 1.014 102 V HN 0.241 nan 8.190 nan 0.000 0.425 103 D N 1.384 121.950 120.400 0.276 0.000 2.626 103 D HA 0.684 5.324 4.640 0.000 0.000 0.278 103 D C 0.486 176.893 176.300 0.178 0.000 1.211 103 D CA 0.592 54.741 54.000 0.248 0.000 0.903 103 D CB 2.041 42.896 40.800 0.093 0.000 1.408 103 D HN 1.700 nan 8.370 nan 0.000 0.454 104 G N 0.965 109.751 108.800 -0.024 0.000 2.351 104 G HA2 -0.255 3.705 3.960 0.000 0.000 0.297 104 G HA3 -0.255 3.705 3.960 0.000 0.000 0.297 104 G C 0.203 175.169 174.900 0.109 0.000 1.054 104 G CA 1.121 46.214 45.100 -0.012 0.000 1.123 104 G HN 0.491 nan 8.290 nan 0.000 0.512 105 Y N -1.450 118.934 120.300 0.140 0.000 2.500 105 Y HA 0.459 5.009 4.550 -0.000 0.000 0.246 105 Y C 1.396 177.430 175.900 0.225 0.000 1.146 105 Y CA -0.158 58.067 58.100 0.208 0.000 1.230 105 Y CB -0.719 37.893 38.460 0.253 0.000 1.214 105 Y HN 0.495 nan 8.280 nan 0.000 0.526 106 T N -1.302 113.261 114.554 0.015 0.000 2.898 106 T HA 0.220 4.570 4.350 0.000 0.000 0.301 106 T C 1.318 176.042 174.700 0.040 0.000 1.049 106 T CA -0.346 61.809 62.100 0.092 0.000 1.095 106 T CB 1.194 70.042 68.868 -0.033 0.000 0.976 106 T HN 0.325 nan 8.240 nan 0.000 0.539 107 I N 1.180 121.769 120.570 0.032 0.000 2.068 107 I HA -0.242 3.928 4.170 0.000 0.000 0.238 107 I C 2.892 178.793 176.117 -0.360 0.000 1.046 107 I CA 1.965 63.214 61.300 -0.084 0.000 1.306 107 I CB -0.462 37.500 38.000 -0.064 0.000 1.023 107 I HN 0.842 nan 8.210 nan 0.000 0.399 108 K N 0.896 120.932 120.400 -0.607 0.000 2.059 108 K HA -0.281 4.039 4.320 0.000 0.000 0.212 108 K C 2.012 178.411 176.600 -0.334 0.000 1.050 108 K CA 2.136 58.021 56.287 -0.670 0.000 0.927 108 K CB -0.144 32.063 32.500 -0.489 0.000 0.714 108 K HN 0.387 nan 8.250 nan 0.000 0.447 109 E N -0.141 119.930 120.200 -0.214 0.000 2.051 109 E HA -0.172 4.178 4.350 0.000 0.000 0.192 109 E C 2.022 178.564 176.600 -0.098 0.000 0.991 109 E CA 1.547 57.872 56.400 -0.125 0.000 0.799 109 E CB 0.022 29.667 29.700 -0.092 0.000 0.748 109 E HN 0.154 nan 8.360 nan 0.000 0.449 110 V N 1.474 121.337 119.914 -0.086 0.000 2.343 110 V HA -0.270 3.850 4.120 0.000 0.000 0.247 110 V C 2.404 178.331 176.094 -0.278 0.000 1.051 110 V CA 1.738 64.007 62.300 -0.052 0.000 1.036 110 V CB -0.891 30.968 31.823 0.060 0.000 0.654 110 V HN 0.296 nan 8.190 nan 0.000 0.451 111 A N 0.165 122.651 122.820 -0.556 0.000 1.892 111 A HA -0.202 4.118 4.320 0.000 0.000 0.218 111 A C 2.417 179.750 177.584 -0.417 0.000 1.188 111 A CA 2.435 53.944 52.037 -0.881 0.000 0.631 111 A CB -0.827 17.545 19.000 -1.046 0.000 0.822 111 A HN 0.355 nan 8.150 nan 0.000 0.447 112 V N -0.124 119.634 119.914 -0.260 0.000 2.295 112 V HA -0.285 3.835 4.120 0.000 0.000 0.246 112 V C 2.446 178.499 176.094 -0.068 0.000 1.049 112 V CA 2.402 64.621 62.300 -0.134 0.000 1.024 112 V CB -0.730 31.039 31.823 -0.089 0.000 0.648 112 V HN 0.551 nan 8.190 nan 0.000 0.447 113 K N -0.212 120.172 120.400 -0.027 0.000 2.103 113 K HA -0.155 4.165 4.320 0.000 0.000 0.207 113 K C 2.009 178.667 176.600 0.096 0.000 1.048 113 K CA 1.509 57.856 56.287 0.099 0.000 0.930 113 K CB -0.355 32.298 32.500 0.255 0.000 0.716 113 K HN 0.372 nan 8.250 nan 0.000 0.444 114 V N 1.380 121.248 119.914 -0.076 0.000 2.358 114 V HA -0.239 3.881 4.120 0.000 0.000 0.246 114 V C 2.225 178.318 176.094 -0.001 0.000 1.047 114 V CA 1.723 63.963 62.300 -0.099 0.000 1.035 114 V CB -0.402 31.322 31.823 -0.166 0.000 0.658 114 V HN 0.265 nan 8.190 nan 0.000 0.452 115 K N 1.630 122.013 120.400 -0.030 0.000 2.002 115 K HA -0.245 4.075 4.320 0.000 0.000 0.209 115 K C 2.264 178.876 176.600 0.020 0.000 1.048 115 K CA 2.237 58.519 56.287 -0.009 0.000 0.930 115 K CB -0.527 31.949 32.500 -0.040 0.000 0.714 115 K HN 0.700 nan 8.250 nan 0.000 0.438 116 Q N -0.706 119.110 119.800 0.027 0.000 2.230 116 Q HA -0.094 4.246 4.340 0.000 0.000 0.202 116 Q C 0.900 176.939 176.000 0.066 0.000 0.963 116 Q CA 1.600 57.428 55.803 0.040 0.000 0.866 116 Q CB -0.038 28.723 28.738 0.037 0.000 0.931 116 Q HN 0.236 nan 8.270 nan 0.000 0.452 117 D N 0.449 120.909 120.400 0.100 0.000 2.213 117 D HA 0.094 4.734 4.640 0.000 0.000 0.205 117 D C 1.549 177.922 176.300 0.123 0.000 0.961 117 D CA 0.852 54.935 54.000 0.138 0.000 0.853 117 D CB 0.407 41.357 40.800 0.251 0.000 0.967 117 D HN 0.266 nan 8.370 nan 0.000 0.496 118 L N -1.746 119.539 121.223 0.104 0.000 2.902 118 L HA 0.378 4.718 4.340 0.000 0.000 0.254 118 L C 1.163 178.072 176.870 0.065 0.000 1.115 118 L CA 0.169 55.066 54.840 0.094 0.000 0.947 118 L CB 1.012 43.141 42.059 0.116 0.000 1.369 118 L HN 0.128 nan 8.230 nan 0.000 0.538 119 G N 0.651 109.482 108.800 0.051 0.000 2.445 119 G HA2 -0.225 3.735 3.960 0.000 0.000 0.212 119 G HA3 -0.225 3.735 3.960 0.000 0.000 0.212 119 G C -0.840 174.079 174.900 0.031 0.000 1.217 119 G CA -0.558 44.564 45.100 0.036 0.000 1.002 119 G HN 0.133 nan 8.290 nan 0.000 0.574 120 N N 0.407 119.124 118.700 0.028 0.000 2.513 120 N HA 0.651 5.391 4.740 0.000 0.000 0.274 120 N C 0.704 176.236 175.510 0.037 0.000 1.189 120 N CA 0.269 53.336 53.050 0.027 0.000 0.975 120 N CB 0.913 39.412 38.487 0.021 0.000 1.157 120 N HN 0.844 nan 8.380 nan 0.000 0.465 121 I N -2.671 117.924 120.570 0.041 0.000 3.237 121 I HA 0.578 4.748 4.170 0.000 0.000 0.308 121 I C -0.402 175.729 176.117 0.024 0.000 1.093 121 I CA -0.592 60.734 61.300 0.043 0.000 1.001 121 I CB 1.993 40.030 38.000 0.061 0.000 1.245 121 I HN 0.306 nan 8.210 nan 0.000 0.485 122 D N 1.175 121.587 120.400 0.020 0.000 2.457 122 D HA 0.382 5.022 4.640 0.000 0.000 0.254 122 D C 0.110 176.409 176.300 -0.002 0.000 1.097 122 D CA 0.712 54.717 54.000 0.008 0.000 0.870 122 D CB 1.769 42.575 40.800 0.010 0.000 1.253 122 D HN 0.372 nan 8.370 nan 0.000 0.500 123 I N 1.526 122.097 120.570 0.002 0.000 2.533 123 I HA 0.283 4.453 4.170 0.000 0.000 0.290 123 I C -1.459 174.652 176.117 -0.010 0.000 1.056 123 I CA -0.882 60.416 61.300 -0.004 0.000 1.057 123 I CB 3.042 41.043 38.000 0.002 0.000 1.240 123 I HN -0.234 nan 8.210 nan 0.000 0.423 124 L N 7.590 128.807 121.223 -0.009 0.000 2.372 124 L HA 0.592 4.932 4.340 0.000 0.000 0.274 124 L C -1.017 175.886 176.870 0.055 0.000 0.988 124 L CA -0.485 54.351 54.840 -0.008 0.000 0.833 124 L CB 1.790 43.822 42.059 -0.046 0.000 1.236 124 L HN 0.275 nan 8.230 nan 0.000 0.410 125 V N 4.591 124.530 119.914 0.042 0.000 2.459 125 V HA 0.388 4.508 4.120 0.000 0.000 0.295 125 V C -0.454 175.700 176.094 0.099 0.000 1.029 125 V CA -0.606 61.718 62.300 0.041 0.000 0.874 125 V CB 1.495 33.301 31.823 -0.027 0.000 0.985 125 V HN 0.721 nan 8.190 nan 0.000 0.438 126 H N 3.566 122.613 119.070 -0.039 0.000 2.718 126 H HA 0.417 4.973 4.556 -0.000 0.000 0.295 126 H C -0.686 174.566 175.328 -0.126 0.000 1.051 126 H CA -0.150 55.860 56.048 -0.063 0.000 1.260 126 H CB 1.396 31.062 29.762 -0.160 0.000 1.403 126 H HN 0.597 nan 8.280 nan 0.000 0.488 127 S N 6.707 122.224 115.700 -0.306 0.000 2.062 127 S HA 0.311 4.781 4.470 0.000 0.000 0.163 127 S C -1.473 172.965 174.600 -0.271 0.000 1.612 127 S CA -0.683 57.364 58.200 -0.254 0.000 1.251 127 S CB -0.860 62.275 63.200 -0.107 0.000 1.174 127 S HN 0.612 nan 8.310 nan 0.000 0.428 128 L N 0.147 121.116 121.223 -0.424 0.000 2.611 128 L HA 1.039 5.379 4.340 0.000 0.000 0.260 128 L C -0.958 175.755 176.870 -0.261 0.000 0.924 128 L CA -0.829 53.834 54.840 -0.295 0.000 0.901 128 L CB 1.024 42.950 42.059 -0.221 0.000 1.369 128 L HN 0.178 nan 8.230 nan 0.000 0.415 129 A N 2.198 124.907 122.820 -0.185 0.000 2.594 129 A HA 0.887 5.207 4.320 0.000 0.000 0.295 129 A C -1.703 175.786 177.584 -0.158 0.000 1.071 129 A CA -0.432 51.527 52.037 -0.130 0.000 0.685 129 A CB 1.911 20.870 19.000 -0.069 0.000 1.285 129 A HN 0.925 nan 8.150 nan 0.000 0.405 130 N N 0.790 119.404 118.700 -0.143 0.000 2.572 130 N HA 0.454 5.194 4.740 0.000 0.000 0.287 130 N C -0.835 174.597 175.510 -0.130 0.000 1.136 130 N CA 0.307 53.257 53.050 -0.167 0.000 0.900 130 N CB 1.919 40.267 38.487 -0.232 0.000 1.484 130 N HN 1.106 nan 8.380 nan 0.000 0.526 131 G N 3.131 111.853 108.800 -0.131 0.000 2.522 131 G HA2 0.454 4.414 3.960 0.000 0.000 0.318 131 G HA3 0.454 4.414 3.960 0.000 0.000 0.318 131 G C -1.994 172.846 174.900 -0.100 0.000 1.192 131 G CA -1.375 43.648 45.100 -0.127 0.000 0.988 131 G HN 0.421 nan 8.290 nan 0.000 0.480 132 P HA 0.038 nan 4.420 nan 0.000 0.233 132 P C 0.660 177.935 177.300 -0.041 0.000 1.167 132 P CA 0.883 63.958 63.100 -0.043 0.000 0.770 132 P CB 0.577 32.266 31.700 -0.018 0.000 0.837 133 E N -1.242 118.925 120.200 -0.054 0.000 3.105 133 E HA 0.090 4.440 4.350 0.000 0.000 0.198 133 E C 0.916 177.462 176.600 -0.091 0.000 0.976 133 E CA -0.121 56.247 56.400 -0.053 0.000 1.219 133 E CB 0.211 29.896 29.700 -0.023 0.000 1.081 133 E HN -0.080 nan 8.360 nan 0.000 0.464 134 V N 1.809 121.648 119.914 -0.126 0.000 2.469 134 V HA -0.242 3.878 4.120 0.000 0.000 0.251 134 V C 2.310 178.283 176.094 -0.202 0.000 1.064 134 V CA 2.868 65.052 62.300 -0.192 0.000 1.066 134 V CB -0.329 31.373 31.823 -0.202 0.000 0.667 134 V HN 0.522 nan 8.190 nan 0.000 0.461 135 T N -2.767 111.689 114.554 -0.164 0.000 3.113 135 T HA 0.087 4.437 4.350 0.000 0.000 0.256 135 T C 0.755 175.367 174.700 -0.148 0.000 1.131 135 T CA 0.129 62.117 62.100 -0.188 0.000 1.074 135 T CB -0.248 68.534 68.868 -0.142 0.000 0.944 135 T HN 0.503 nan 8.240 nan 0.000 0.516 136 K N 2.396 122.731 120.400 -0.108 0.000 2.183 136 K HA 0.441 4.761 4.320 0.000 0.000 0.274 136 K C -2.826 173.737 176.600 -0.062 0.000 1.009 136 K CA -2.479 53.764 56.287 -0.072 0.000 0.888 136 K CB 1.256 33.728 32.500 -0.046 0.000 1.078 136 K HN 0.057 nan 8.250 nan 0.000 0.459 137 P HA -0.088 nan 4.420 nan 0.000 0.267 137 P C 0.602 177.897 177.300 -0.008 0.000 1.201 137 P CA -0.123 62.963 63.100 -0.023 0.000 0.775 137 P CB 0.509 32.198 31.700 -0.018 0.000 0.854 138 L N 2.568 123.798 121.223 0.011 0.000 2.079 138 L HA -0.171 4.169 4.340 0.000 0.000 0.210 138 L C 1.971 178.838 176.870 -0.005 0.000 1.081 138 L CA 1.723 56.576 54.840 0.022 0.000 0.752 138 L CB -0.825 41.258 42.059 0.040 0.000 0.896 138 L HN 0.382 nan 8.230 nan 0.000 0.433 139 L N -0.942 120.276 121.223 -0.009 0.000 2.642 139 L HA -0.161 4.179 4.340 0.000 0.000 0.236 139 L C 1.661 178.520 176.870 -0.020 0.000 1.169 139 L CA 0.842 55.671 54.840 -0.018 0.000 0.851 139 L CB -0.345 41.706 42.059 -0.013 0.000 0.968 139 L HN 0.440 nan 8.230 nan 0.000 0.453 140 E N -2.178 118.012 120.200 -0.016 0.000 2.508 140 E HA 0.092 4.442 4.350 0.000 0.000 0.217 140 E C 0.319 176.912 176.600 -0.012 0.000 0.896 140 E CA -0.094 56.297 56.400 -0.016 0.000 1.118 140 E CB 0.450 30.140 29.700 -0.018 0.000 1.133 140 E HN 0.203 nan 8.360 nan 0.000 0.526 141 T N 2.841 117.393 114.554 -0.004 0.000 2.867 141 T HA 0.084 4.434 4.350 0.000 0.000 0.297 141 T C 0.383 175.090 174.700 0.011 0.000 0.989 141 T CA 0.009 62.119 62.100 0.017 0.000 1.159 141 T CB 0.729 69.634 68.868 0.062 0.000 0.928 141 T HN 0.117 nan 8.240 nan 0.000 0.538 142 S N 3.477 119.189 115.700 0.020 0.000 2.617 142 S HA 0.322 4.792 4.470 0.000 0.000 0.269 142 S C 1.400 176.027 174.600 0.044 0.000 1.292 142 S CA -1.000 57.209 58.200 0.015 0.000 1.010 142 S CB 1.200 64.408 63.200 0.014 0.000 0.944 142 S HN 0.759 nan 8.310 nan 0.000 0.536 143 R N 1.297 121.811 120.500 0.023 0.000 2.112 143 R HA -0.197 4.143 4.340 0.000 0.000 0.242 143 R C 2.311 178.672 176.300 0.102 0.000 1.137 143 R CA 2.213 58.345 56.100 0.053 0.000 0.944 143 R CB -0.547 29.766 30.300 0.022 0.000 0.857 143 R HN 0.855 nan 8.270 nan 0.000 0.435 144 K N -1.044 119.394 120.400 0.064 0.000 2.034 144 K HA -0.185 4.135 4.320 0.000 0.000 0.214 144 K C 1.968 178.607 176.600 0.064 0.000 1.051 144 K CA 1.970 58.291 56.287 0.058 0.000 0.931 144 K CB -0.497 32.028 32.500 0.041 0.000 0.715 144 K HN 0.432 nan 8.250 nan 0.000 0.446 145 G N -0.298 108.541 108.800 0.065 0.000 2.414 145 G HA2 -0.300 3.660 3.960 0.000 0.000 0.215 145 G HA3 -0.300 3.660 3.960 0.000 0.000 0.215 145 G C 1.362 176.306 174.900 0.073 0.000 1.188 145 G CA 0.956 46.087 45.100 0.051 0.000 0.783 145 G HN 0.407 nan 8.290 nan 0.000 0.537 146 Y N 1.180 121.470 120.300 -0.017 0.000 2.040 146 Y HA -0.196 4.354 4.550 0.000 0.000 0.275 146 Y C 2.682 178.580 175.900 -0.003 0.000 1.171 146 Y CA 1.886 59.979 58.100 -0.012 0.000 1.123 146 Y CB -0.380 38.077 38.460 -0.005 0.000 0.963 146 Y HN 0.109 nan 8.280 nan 0.000 0.493 147 L N -0.845 120.458 121.223 0.133 0.000 2.093 147 L HA -0.203 4.137 4.340 0.000 0.000 0.208 147 L C 2.731 179.594 176.870 -0.011 0.000 1.085 147 L CA 0.993 55.858 54.840 0.043 0.000 0.755 147 L CB -0.940 41.172 42.059 0.088 0.000 0.904 147 L HN 0.349 nan 8.230 nan 0.000 0.435 148 A N 0.131 122.952 122.820 0.002 0.000 1.933 148 A HA -0.176 4.144 4.320 0.000 0.000 0.218 148 A C 2.498 180.052 177.584 -0.051 0.000 1.175 148 A CA 1.742 53.770 52.037 -0.016 0.000 0.628 148 A CB -0.614 18.384 19.000 -0.003 0.000 0.814 148 A HN 0.403 nan 8.150 nan 0.000 0.444 149 A N -1.091 121.681 122.820 -0.080 0.000 2.015 149 A HA -0.008 4.312 4.320 0.000 0.000 0.219 149 A C 2.412 179.923 177.584 -0.121 0.000 1.163 149 A CA 2.014 53.981 52.037 -0.116 0.000 0.646 149 A CB -0.608 18.301 19.000 -0.152 0.000 0.806 149 A HN 0.566 nan 8.150 nan 0.000 0.448 150 S N -1.100 114.512 115.700 -0.146 0.000 2.371 150 S HA -0.089 4.381 4.470 0.000 0.000 0.221 150 S C 2.324 176.927 174.600 0.005 0.000 1.036 150 S CA 1.524 59.660 58.200 -0.107 0.000 0.965 150 S CB -0.462 62.636 63.200 -0.172 0.000 0.845 150 S HN 0.583 nan 8.310 nan 0.000 0.475 151 S N 1.921 117.625 115.700 0.007 0.000 2.359 151 S HA -0.155 4.315 4.470 0.000 0.000 0.223 151 S C 1.873 176.524 174.600 0.085 0.000 1.039 151 S CA 1.849 60.086 58.200 0.062 0.000 1.042 151 S CB -0.875 62.335 63.200 0.016 0.000 0.915 151 S HN 0.659 nan 8.310 nan 0.000 0.439 152 N N 0.981 119.691 118.700 0.016 0.000 2.120 152 N HA 0.013 4.753 4.740 0.000 0.000 0.188 152 N C 1.829 177.363 175.510 0.040 0.000 1.024 152 N CA 1.650 54.697 53.050 -0.005 0.000 0.852 152 N CB -0.627 37.813 38.487 -0.079 0.000 1.003 152 N HN 0.437 nan 8.380 nan 0.000 0.424 153 S N -0.553 115.168 115.700 0.036 0.000 2.503 153 S HA 0.335 4.805 4.470 0.000 0.000 0.215 153 S C 1.611 176.299 174.600 0.147 0.000 1.003 153 S CA 0.336 58.568 58.200 0.053 0.000 0.910 153 S CB 0.671 63.873 63.200 0.004 0.000 0.790 153 S HN 0.456 nan 8.310 nan 0.000 0.514 154 A N 0.092 123.004 122.820 0.154 0.000 2.042 154 A HA 0.346 4.666 4.320 0.000 0.000 0.204 154 A C 1.633 179.341 177.584 0.207 0.000 1.712 154 A CA 0.015 52.160 52.037 0.181 0.000 0.890 154 A CB -0.984 18.094 19.000 0.129 0.000 1.176 154 A HN 0.344 nan 8.150 nan 0.000 0.573 155 Y N 2.749 123.106 120.300 0.093 0.000 2.274 155 Y HA -0.229 4.321 4.550 0.000 0.000 0.290 155 Y C 2.751 178.707 175.900 0.093 0.000 1.145 155 Y CA 1.881 60.029 58.100 0.080 0.000 1.203 155 Y CB -0.250 38.244 38.460 0.056 0.000 0.984 155 Y HN 0.427 nan 8.280 nan 0.000 0.533 156 S N -0.176 115.604 115.700 0.134 0.000 2.400 156 S HA -0.327 4.143 4.470 0.000 0.000 0.234 156 S C 1.919 176.484 174.600 -0.059 0.000 1.049 156 S CA 1.588 59.854 58.200 0.110 0.000 1.039 156 S CB -1.453 61.917 63.200 0.284 0.000 0.856 156 S HN 0.502 nan 8.310 nan 0.000 0.465 157 F N 2.631 122.320 119.950 -0.435 0.000 2.084 157 F HA 0.046 4.573 4.527 -0.000 0.000 0.296 157 F C 2.446 178.000 175.800 -0.410 0.000 1.111 157 F CA 0.590 58.162 58.000 -0.713 0.000 1.224 157 F CB -0.925 37.699 39.000 -0.627 0.000 0.991 157 F HN 0.072 nan 8.300 nan 0.000 0.471 158 V N -0.905 118.753 119.914 -0.427 0.000 2.392 158 V HA -0.287 3.833 4.120 0.000 0.000 0.249 158 V C 2.670 178.445 176.094 -0.530 0.000 1.059 158 V CA 2.045 64.030 62.300 -0.524 0.000 1.051 158 V CB -1.060 30.489 31.823 -0.457 0.000 0.658 158 V HN 0.437 nan 8.190 nan 0.000 0.455 159 S N -0.927 114.397 115.700 -0.626 0.000 2.387 159 S HA -0.031 4.439 4.470 0.000 0.000 0.226 159 S C 1.905 176.504 174.600 -0.002 0.000 1.026 159 S CA 1.045 59.083 58.200 -0.269 0.000 0.972 159 S CB -0.204 62.908 63.200 -0.146 0.000 0.814 159 S HN 0.498 nan 8.310 nan 0.000 0.477 160 L N 1.007 122.203 121.223 -0.044 0.000 2.046 160 L HA -0.073 4.267 4.340 0.000 0.000 0.208 160 L C 2.350 179.270 176.870 0.084 0.000 1.077 160 L CA 0.854 55.778 54.840 0.140 0.000 0.747 160 L CB -0.384 41.759 42.059 0.140 0.000 0.896 160 L HN 0.345 nan 8.230 nan 0.000 0.432 161 L N -0.379 120.720 121.223 -0.207 0.000 2.017 161 L HA -0.245 4.095 4.340 0.000 0.000 0.208 161 L C 2.556 179.286 176.870 -0.232 0.000 1.073 161 L CA 1.766 56.444 54.840 -0.270 0.000 0.745 161 L CB -1.119 40.668 42.059 -0.454 0.000 0.894 161 L HN 0.423 nan 8.230 nan 0.000 0.432 162 Q N -1.337 118.322 119.800 -0.236 0.000 2.248 162 Q HA -0.214 4.126 4.340 0.000 0.000 0.208 162 Q C 1.777 177.521 176.000 -0.427 0.000 0.984 162 Q CA 1.253 56.875 55.803 -0.302 0.000 0.875 162 Q CB 0.091 28.632 28.738 -0.329 0.000 0.910 162 Q HN 0.651 nan 8.270 nan 0.000 0.433 163 H N -2.745 116.215 119.070 -0.184 0.000 2.788 163 H HA 0.081 4.637 4.556 -0.000 0.000 0.262 163 H C 1.210 176.298 175.328 -0.399 0.000 0.968 163 H CA 0.275 56.156 56.048 -0.279 0.000 1.218 163 H CB 0.325 29.886 29.762 -0.334 0.000 1.443 163 H HN 0.193 nan 8.280 nan 0.000 0.478 164 F N 0.804 120.668 119.950 -0.142 0.000 2.473 164 F HA 0.100 4.627 4.527 -0.000 0.000 0.294 164 F C 2.616 178.235 175.800 -0.301 0.000 1.103 164 F CA 0.590 58.466 58.000 -0.207 0.000 1.442 164 F CB -0.110 38.771 39.000 -0.199 0.000 1.097 164 F HN 0.125 nan 8.300 nan 0.000 0.547 165 G N 1.863 110.495 108.800 -0.281 0.000 2.529 165 G HA2 -0.258 3.702 3.960 0.000 0.000 0.219 165 G HA3 -0.258 3.702 3.960 0.000 0.000 0.219 165 G C -0.647 173.692 174.900 -0.935 0.000 1.177 165 G CA 0.830 45.477 45.100 -0.755 0.000 0.773 165 G HN 0.200 nan 8.290 nan 0.000 0.573 166 P HA -0.041 nan 4.420 nan 0.000 0.226 166 P C 1.295 178.557 177.300 -0.063 0.000 1.146 166 P CA 1.042 64.071 63.100 -0.118 0.000 0.773 166 P CB -0.197 31.477 31.700 -0.043 0.000 0.772 167 I N -6.649 113.854 120.570 -0.112 0.000 3.947 167 I HA 0.345 4.515 4.170 0.000 0.000 0.327 167 I C 0.301 176.406 176.117 -0.019 0.000 1.519 167 I CA -0.409 60.865 61.300 -0.042 0.000 1.122 167 I CB -0.157 37.817 38.000 -0.044 0.000 1.146 167 I HN -0.315 nan 8.210 nan 0.000 0.442 168 M N 2.216 121.779 119.600 -0.063 0.000 2.180 168 M HA 0.390 4.870 4.480 0.000 0.000 0.350 168 M C -0.182 176.116 176.300 -0.004 0.000 1.125 168 M CA -0.436 54.840 55.300 -0.039 0.000 1.031 168 M CB 0.963 33.509 32.600 -0.091 0.000 1.623 168 M HN 0.137 nan 8.290 nan 0.000 0.451 169 N N 2.057 120.763 118.700 0.010 0.000 2.267 169 N HA 0.007 4.747 4.740 0.000 0.000 0.226 169 N C -0.345 175.180 175.510 0.025 0.000 1.314 169 N CA 0.344 53.406 53.050 0.020 0.000 0.887 169 N CB 0.441 38.937 38.487 0.016 0.000 1.120 169 N HN 0.603 nan 8.380 nan 0.000 0.440 170 E N -0.627 119.589 120.200 0.027 0.000 2.373 170 E HA 0.253 4.603 4.350 0.000 0.000 0.267 170 E C 0.778 177.385 176.600 0.012 0.000 1.032 170 E CA 0.363 56.777 56.400 0.024 0.000 0.889 170 E CB 0.331 30.041 29.700 0.017 0.000 0.984 170 E HN 0.730 nan 8.360 nan 0.000 0.425 171 G N 2.504 111.309 108.800 0.008 0.000 2.184 171 G HA2 -0.268 3.692 3.960 0.000 0.000 0.264 171 G HA3 -0.268 3.692 3.960 0.000 0.000 0.264 171 G C 0.590 175.486 174.900 -0.007 0.000 0.975 171 G CA -0.113 44.986 45.100 -0.001 0.000 0.642 171 G HN 0.809 nan 8.290 nan 0.000 0.536 172 G N -0.203 108.595 108.800 -0.004 0.000 2.667 172 G HA2 0.627 4.587 3.960 0.000 0.000 0.250 172 G HA3 0.627 4.587 3.960 0.000 0.000 0.250 172 G C 0.366 175.254 174.900 -0.020 0.000 1.212 172 G CA 1.055 46.148 45.100 -0.012 0.000 0.874 172 G HN 1.738 nan 8.290 nan 0.000 0.561 173 S N -1.493 114.192 115.700 -0.024 0.000 2.588 173 S HA 0.827 5.297 4.470 0.000 0.000 0.275 173 S C -0.591 174.005 174.600 -0.008 0.000 1.130 173 S CA -0.300 57.885 58.200 -0.025 0.000 0.855 173 S CB 2.127 65.298 63.200 -0.048 0.000 1.116 173 S HN 1.801 nan 8.310 nan 0.000 0.472 174 A N 0.745 123.577 122.820 0.020 0.000 2.422 174 A HA 0.886 5.206 4.320 0.000 0.000 0.302 174 A C -1.206 176.469 177.584 0.152 0.000 1.041 174 A CA -0.912 51.179 52.037 0.089 0.000 0.708 174 A CB 1.815 20.866 19.000 0.086 0.000 1.257 174 A HN 1.468 nan 8.150 nan 0.000 0.414 175 V N 1.077 121.080 119.914 0.148 0.000 2.841 175 V HA 0.864 4.984 4.120 0.000 0.000 0.310 175 V C -0.513 175.539 176.094 -0.071 0.000 1.090 175 V CA 0.139 62.467 62.300 0.046 0.000 0.930 175 V CB 2.332 34.143 31.823 -0.019 0.000 1.014 175 V HN 1.239 nan 8.190 nan 0.000 0.425 176 T N 6.154 120.562 114.554 -0.244 0.000 2.909 176 T HA 0.679 5.029 4.350 0.000 0.000 0.299 176 T C -1.388 173.151 174.700 -0.268 0.000 1.073 176 T CA -0.442 61.404 62.100 -0.424 0.000 0.999 176 T CB 1.278 69.488 68.868 -1.098 0.000 1.098 176 T HN 0.572 nan 8.240 nan 0.000 0.477 177 L N 3.196 124.277 121.223 -0.235 0.000 2.287 177 L HA 0.663 5.003 4.340 0.000 0.000 0.287 177 L C 0.339 177.141 176.870 -0.114 0.000 1.022 177 L CA -0.613 54.118 54.840 -0.182 0.000 0.814 177 L CB 1.739 43.685 42.059 -0.188 0.000 1.217 177 L HN 0.514 nan 8.230 nan 0.000 0.420 178 S N 1.720 117.372 115.700 -0.081 0.000 2.726 178 S HA 0.661 5.131 4.470 0.000 0.000 0.308 178 S C -1.523 173.125 174.600 0.082 0.000 1.115 178 S CA -0.362 57.835 58.200 -0.005 0.000 0.965 178 S CB 1.425 64.605 63.200 -0.032 0.000 1.145 178 S HN 0.391 nan 8.310 nan 0.000 0.532 179 Y N 1.884 122.133 120.300 -0.084 0.000 2.462 179 Y HA 0.435 4.985 4.550 0.000 0.000 0.346 179 Y C 0.514 176.352 175.900 -0.104 0.000 0.976 179 Y CA -1.149 56.866 58.100 -0.142 0.000 1.044 179 Y CB 1.197 39.447 38.460 -0.351 0.000 1.230 179 Y HN 0.603 nan 8.280 nan 0.000 0.455 180 L N 4.560 125.375 121.223 -0.681 0.000 2.171 180 L HA -0.253 4.087 4.340 0.000 0.000 0.216 180 L C 2.078 178.675 176.870 -0.455 0.000 1.084 180 L CA 2.642 57.178 54.840 -0.507 0.000 0.771 180 L CB -0.909 40.814 42.059 -0.560 0.000 0.890 180 L HN 0.886 nan 8.230 nan 0.000 0.437 181 A N -1.075 121.329 122.820 -0.693 0.000 2.139 181 A HA -0.162 4.158 4.320 0.000 0.000 0.221 181 A C 2.417 179.974 177.584 -0.045 0.000 1.159 181 A CA 1.652 53.532 52.037 -0.262 0.000 0.662 181 A CB -0.962 17.953 19.000 -0.142 0.000 0.796 181 A HN 0.594 nan 8.150 nan 0.000 0.463 182 A N -0.475 122.317 122.820 -0.047 0.000 1.969 182 A HA -0.113 4.207 4.320 0.000 0.000 0.218 182 A C 1.948 179.548 177.584 0.028 0.000 1.169 182 A CA 1.532 53.590 52.037 0.035 0.000 0.635 182 A CB -0.219 18.803 19.000 0.037 0.000 0.810 182 A HN 0.668 nan 8.150 nan 0.000 0.445 183 E N -1.205 118.996 120.200 0.001 0.000 2.228 183 E HA 0.120 4.470 4.350 0.000 0.000 0.197 183 E C 0.497 177.100 176.600 0.005 0.000 0.909 183 E CA 0.019 56.431 56.400 0.019 0.000 0.911 183 E CB 0.297 30.023 29.700 0.044 0.000 0.887 183 E HN 0.385 nan 8.360 nan 0.000 0.481 184 R N 0.977 121.462 120.500 -0.025 0.000 2.778 184 R HA 0.396 4.736 4.340 0.000 0.000 0.277 184 R C -0.757 175.528 176.300 -0.024 0.000 0.977 184 R CA -0.674 55.412 56.100 -0.023 0.000 0.950 184 R CB 2.379 32.658 30.300 -0.035 0.000 1.165 184 R HN -0.131 nan 8.270 nan 0.000 0.474 185 V N 3.085 122.999 119.914 0.000 0.000 2.450 185 V HA 0.037 4.157 4.120 0.000 0.000 0.281 185 V C -0.158 175.944 176.094 0.013 0.000 1.019 185 V CA 0.179 62.493 62.300 0.023 0.000 1.062 185 V CB 0.733 32.573 31.823 0.028 0.000 0.979 185 V HN 0.408 nan 8.190 nan 0.000 0.477 186 V N 8.260 128.204 119.914 0.049 0.000 2.275 186 V HA 0.282 4.402 4.120 0.000 0.000 0.272 186 V C -2.104 174.106 176.094 0.193 0.000 1.028 186 V CA -1.887 60.462 62.300 0.082 0.000 0.810 186 V CB 1.068 32.931 31.823 0.066 0.000 1.043 186 V HN 0.732 nan 8.190 nan 0.000 0.453 187 P HA 0.162 nan 4.420 nan 0.000 0.263 187 P C 1.170 178.628 177.300 0.264 0.000 1.175 187 P CA 1.688 64.876 63.100 0.146 0.000 0.761 187 P CB 0.575 32.329 31.700 0.090 0.000 0.794 188 G N 2.089 110.952 108.800 0.106 0.000 2.284 188 G HA2 -0.324 3.636 3.960 0.000 0.000 0.230 188 G HA3 -0.324 3.636 3.960 0.000 0.000 0.230 188 G C 0.205 175.002 174.900 -0.172 0.000 1.021 188 G CA -0.254 44.720 45.100 -0.210 0.000 0.619 188 G HN 0.538 nan 8.290 nan 0.000 0.510 189 Y N 3.562 123.930 120.300 0.114 0.000 2.830 189 Y HA 0.512 5.062 4.550 -0.000 0.000 0.371 189 Y C 1.313 177.249 175.900 0.060 0.000 1.246 189 Y CA 0.179 58.365 58.100 0.144 0.000 1.890 189 Y CB -0.412 38.231 38.460 0.304 0.000 1.995 189 Y HN 0.396 nan 8.280 nan 0.000 0.430 190 G N -0.029 108.694 108.800 -0.127 0.000 2.695 190 G HA2 0.422 4.382 3.960 0.000 0.000 0.213 190 G HA3 0.422 4.382 3.960 0.000 0.000 0.213 190 G C 0.857 175.660 174.900 -0.162 0.000 1.406 190 G CA -0.378 44.662 45.100 -0.100 0.000 1.049 190 G HN 0.823 nan 8.290 nan 0.000 0.573 191 G N -1.993 106.758 108.800 -0.081 0.000 2.166 191 G HA2 0.213 4.173 3.960 0.000 0.000 0.260 191 G HA3 0.213 4.173 3.960 0.000 0.000 0.260 191 G C 1.494 176.378 174.900 -0.026 0.000 0.986 191 G CA 1.237 46.300 45.100 -0.062 0.000 0.683 191 G HN 2.493 nan 8.290 nan 0.000 0.527 192 G N -1.447 107.364 108.800 0.019 0.000 2.143 192 G HA2 -0.255 3.705 3.960 0.000 0.000 0.248 192 G HA3 -0.255 3.705 3.960 0.000 0.000 0.248 192 G C 1.160 175.981 174.900 -0.132 0.000 0.991 192 G CA 1.212 46.333 45.100 0.036 0.000 0.689 192 G HN 0.639 nan 8.290 nan 0.000 0.522 193 M N 1.031 120.515 119.600 -0.193 0.000 2.200 193 M HA -0.047 4.433 4.480 0.000 0.000 0.265 193 M C 2.843 179.194 176.300 0.086 0.000 1.066 193 M CA 2.139 57.301 55.300 -0.231 0.000 1.127 193 M CB -1.105 31.056 32.600 -0.732 0.000 1.379 193 M HN 0.654 nan 8.290 nan 0.000 0.420 194 S N 0.234 116.050 115.700 0.193 0.000 2.356 194 S HA -0.111 4.359 4.470 0.000 0.000 0.223 194 S C 2.052 176.762 174.600 0.182 0.000 1.032 194 S CA 1.668 60.084 58.200 0.358 0.000 1.005 194 S CB -0.807 62.588 63.200 0.326 0.000 0.867 194 S HN 0.414 nan 8.310 nan 0.000 0.449 195 S N 3.245 119.015 115.700 0.117 0.000 2.359 195 S HA -0.107 4.363 4.470 0.000 0.000 0.222 195 S C 2.382 176.996 174.600 0.024 0.000 1.038 195 S CA 1.339 59.589 58.200 0.083 0.000 1.051 195 S CB -1.206 62.047 63.200 0.087 0.000 0.944 195 S HN 0.814 nan 8.310 nan 0.000 0.433 196 A N 2.458 125.249 122.820 -0.048 0.000 1.865 196 A HA -0.174 4.146 4.320 0.000 0.000 0.217 196 A C 2.112 179.729 177.584 0.056 0.000 1.191 196 A CA 1.551 53.572 52.037 -0.027 0.000 0.623 196 A CB -0.576 18.385 19.000 -0.065 0.000 0.826 196 A HN 0.272 nan 8.150 nan 0.000 0.444 197 K N -0.127 120.337 120.400 0.107 0.000 2.077 197 K HA -0.224 4.096 4.320 0.000 0.000 0.213 197 K C 2.240 178.890 176.600 0.084 0.000 1.051 197 K CA 1.616 57.976 56.287 0.121 0.000 0.929 197 K CB -0.991 31.627 32.500 0.197 0.000 0.715 197 K HN 0.510 nan 8.250 nan 0.000 0.451 198 A N 1.202 124.073 122.820 0.085 0.000 1.908 198 A HA -0.114 4.206 4.320 0.000 0.000 0.218 198 A C 2.428 180.053 177.584 0.068 0.000 1.181 198 A CA 2.269 54.348 52.037 0.069 0.000 0.627 198 A CB -0.610 18.434 19.000 0.074 0.000 0.818 198 A HN 0.347 nan 8.150 nan 0.000 0.445 199 A N -0.750 122.113 122.820 0.071 0.000 1.969 199 A HA -0.002 4.318 4.320 0.000 0.000 0.218 199 A C 2.112 179.755 177.584 0.097 0.000 1.169 199 A CA 1.610 53.695 52.037 0.080 0.000 0.635 199 A CB -0.539 18.506 19.000 0.075 0.000 0.810 199 A HN 0.640 nan 8.150 nan 0.000 0.445 200 L N -0.068 121.212 121.223 0.095 0.000 2.083 200 L HA -0.138 4.202 4.340 0.000 0.000 0.209 200 L C 2.198 179.126 176.870 0.097 0.000 1.083 200 L CA 2.198 57.103 54.840 0.110 0.000 0.752 200 L CB -0.398 41.703 42.059 0.070 0.000 0.899 200 L HN 0.500 nan 8.230 nan 0.000 0.433 201 E N -1.382 118.855 120.200 0.061 0.000 2.046 201 E HA -0.195 4.155 4.350 0.000 0.000 0.190 201 E C 2.234 178.871 176.600 0.062 0.000 0.982 201 E CA 1.181 57.606 56.400 0.042 0.000 0.800 201 E CB -0.191 29.517 29.700 0.014 0.000 0.756 201 E HN 0.507 nan 8.360 nan 0.000 0.449 202 S N 1.005 116.745 115.700 0.067 0.000 2.359 202 S HA -0.198 4.272 4.470 0.000 0.000 0.224 202 S C 1.507 176.158 174.600 0.086 0.000 1.035 202 S CA 1.788 60.029 58.200 0.067 0.000 1.018 202 S CB -0.283 62.956 63.200 0.065 0.000 0.876 202 S HN 0.149 nan 8.310 nan 0.000 0.448 203 D N 0.578 121.043 120.400 0.109 0.000 2.178 203 D HA -0.040 4.600 4.640 0.000 0.000 0.201 203 D C 2.072 178.456 176.300 0.140 0.000 0.980 203 D CA 1.398 55.469 54.000 0.119 0.000 0.842 203 D CB -0.980 39.902 40.800 0.137 0.000 0.948 203 D HN 0.434 nan 8.370 nan 0.000 0.472 204 T N 0.843 115.511 114.554 0.191 0.000 2.720 204 T HA -0.157 4.193 4.350 0.000 0.000 0.268 204 T C 1.992 176.767 174.700 0.125 0.000 1.037 204 T CA 1.139 63.366 62.100 0.212 0.000 1.144 204 T CB -0.010 68.952 68.868 0.157 0.000 0.864 204 T HN 0.194 nan 8.240 nan 0.000 0.444 205 R N 0.541 121.098 120.500 0.095 0.000 2.061 205 R HA -0.033 4.307 4.340 0.000 0.000 0.230 205 R C 2.895 179.264 176.300 0.114 0.000 1.140 205 R CA 1.669 57.819 56.100 0.084 0.000 0.940 205 R CB -0.973 29.360 30.300 0.056 0.000 0.839 205 R HN 0.269 nan 8.270 nan 0.000 0.429 206 T N 1.880 116.499 114.554 0.109 0.000 2.721 206 T HA -0.151 4.199 4.350 0.000 0.000 0.268 206 T C 1.837 176.636 174.700 0.166 0.000 1.038 206 T CA 1.290 63.475 62.100 0.142 0.000 1.145 206 T CB -0.156 68.778 68.868 0.109 0.000 0.858 206 T HN 0.133 nan 8.240 nan 0.000 0.459 207 L N 0.345 121.623 121.223 0.090 0.000 2.162 207 L HA 0.141 4.481 4.340 0.000 0.000 0.205 207 L C 3.020 179.918 176.870 0.046 0.000 1.086 207 L CA 0.719 55.572 54.840 0.022 0.000 0.778 207 L CB -0.636 41.365 42.059 -0.097 0.000 0.928 207 L HN 0.190 nan 8.230 nan 0.000 0.446 208 A N 0.043 122.914 122.820 0.086 0.000 1.997 208 A HA -0.290 4.030 4.320 0.000 0.000 0.221 208 A C 2.150 179.826 177.584 0.152 0.000 1.172 208 A CA 1.920 54.016 52.037 0.097 0.000 0.645 208 A CB -0.977 18.087 19.000 0.107 0.000 0.813 208 A HN 0.755 nan 8.150 nan 0.000 0.454 209 W N 0.274 121.573 121.300 -0.002 0.000 2.480 209 W HA -0.059 4.601 4.660 0.000 0.000 0.299 209 W C 1.701 178.218 176.519 -0.003 0.000 1.187 209 W CA 1.348 58.691 57.345 -0.002 0.000 1.347 209 W CB -0.073 29.386 29.460 -0.002 0.000 1.121 209 W HN 0.491 nan 8.180 nan 0.000 0.533 210 E N 0.494 120.582 120.200 -0.186 0.000 2.107 210 E HA -0.106 4.244 4.350 0.000 0.000 0.191 210 E C 2.321 178.798 176.600 -0.206 0.000 0.982 210 E CA 1.123 57.333 56.400 -0.317 0.000 0.809 210 E CB -0.214 29.421 29.700 -0.108 0.000 0.756 210 E HN 0.229 nan 8.360 nan 0.000 0.459 211 A N 0.906 123.680 122.820 -0.076 0.000 2.021 211 A HA 0.068 4.388 4.320 0.000 0.000 0.216 211 A C 2.307 179.886 177.584 -0.009 0.000 1.163 211 A CA 1.071 53.130 52.037 0.038 0.000 0.676 211 A CB -0.561 18.439 19.000 0.001 0.000 0.818 211 A HN 0.318 nan 8.150 nan 0.000 0.453 212 G N -0.916 107.839 108.800 -0.075 0.000 2.402 212 G HA2 -0.175 3.785 3.960 0.000 0.000 0.216 212 G HA3 -0.175 3.785 3.960 0.000 0.000 0.216 212 G C 1.608 176.412 174.900 -0.160 0.000 1.162 212 G CA 0.901 45.956 45.100 -0.074 0.000 0.777 212 G HN 0.447 nan 8.290 nan 0.000 0.539 213 Q N -0.128 119.469 119.800 -0.338 0.000 2.123 213 Q HA 0.081 4.421 4.340 0.000 0.000 0.196 213 Q C 2.384 178.184 176.000 -0.333 0.000 0.958 213 Q CA 1.014 56.571 55.803 -0.411 0.000 0.841 213 Q CB -0.117 28.158 28.738 -0.770 0.000 0.915 213 Q HN 0.522 nan 8.270 nan 0.000 0.455 214 K N -0.418 119.760 120.400 -0.370 0.000 2.076 214 K HA -0.078 4.242 4.320 0.000 0.000 0.204 214 K C 1.160 177.426 176.600 -0.557 0.000 1.051 214 K CA 1.049 57.034 56.287 -0.503 0.000 0.949 214 K CB 0.171 32.283 32.500 -0.646 0.000 0.726 214 K HN 0.098 nan 8.250 nan 0.000 0.443 215 Y N -1.379 118.842 120.300 -0.132 0.000 2.430 215 Y HA 0.276 4.826 4.550 0.000 0.000 0.248 215 Y C 0.980 176.832 175.900 -0.080 0.000 1.108 215 Y CA 0.051 58.094 58.100 -0.095 0.000 1.264 215 Y CB 1.521 39.928 38.460 -0.089 0.000 1.172 215 Y HN 0.244 nan 8.280 nan 0.000 0.520 216 G N 1.248 110.066 108.800 0.029 0.000 2.198 216 G HA2 -0.243 3.717 3.960 0.000 0.000 0.257 216 G HA3 -0.243 3.717 3.960 0.000 0.000 0.257 216 G C -0.497 174.417 174.900 0.022 0.000 1.042 216 G CA 0.247 45.350 45.100 0.006 0.000 0.791 216 G HN 0.127 nan 8.290 nan 0.000 0.502 217 V N 1.021 120.956 119.914 0.036 0.000 2.398 217 V HA 0.468 4.588 4.120 0.000 0.000 0.286 217 V C 1.028 177.121 176.094 -0.002 0.000 1.026 217 V CA -0.920 61.387 62.300 0.011 0.000 0.868 217 V CB 1.398 33.218 31.823 -0.004 0.000 0.982 217 V HN 0.447 nan 8.190 nan 0.000 0.443 218 R N 3.144 123.638 120.500 -0.010 0.000 2.594 218 R HA 0.629 4.969 4.340 0.000 0.000 0.272 218 R C -1.118 175.181 176.300 -0.002 0.000 1.074 218 R CA -0.373 55.721 56.100 -0.009 0.000 1.105 218 R CB 1.122 31.404 30.300 -0.030 0.000 1.008 218 R HN 0.475 nan 8.270 nan 0.000 0.472 219 V N 3.109 123.034 119.914 0.018 0.000 2.567 219 V HA 0.321 4.441 4.120 0.000 0.000 0.298 219 V C -0.710 175.427 176.094 0.072 0.000 1.047 219 V CA -0.922 61.413 62.300 0.059 0.000 0.880 219 V CB 1.742 33.592 31.823 0.045 0.000 1.009 219 V HN 0.813 nan 8.190 nan 0.000 0.429 220 N N 2.097 120.843 118.700 0.077 0.000 2.455 220 N HA 0.864 5.604 4.740 0.000 0.000 0.278 220 N C -0.760 174.753 175.510 0.005 0.000 1.291 220 N CA -0.436 52.628 53.050 0.024 0.000 0.780 220 N CB 2.831 41.300 38.487 -0.031 0.000 1.520 220 N HN 0.782 nan 8.380 nan 0.000 0.486 221 A N 0.605 123.397 122.820 -0.048 0.000 2.380 221 A HA 0.758 5.078 4.320 0.000 0.000 0.315 221 A C -0.778 176.721 177.584 -0.142 0.000 1.101 221 A CA -0.554 51.420 52.037 -0.104 0.000 0.771 221 A CB 0.834 19.771 19.000 -0.104 0.000 1.287 221 A HN 0.594 nan 8.150 nan 0.000 0.436 222 I N 1.460 121.934 120.570 -0.160 0.000 2.354 222 I HA 0.221 4.391 4.170 0.000 0.000 0.286 222 I C 0.455 176.461 176.117 -0.185 0.000 1.007 222 I CA -0.123 61.071 61.300 -0.178 0.000 1.167 222 I CB 1.828 39.727 38.000 -0.169 0.000 1.320 222 I HN 0.534 nan 8.210 nan 0.000 0.458 223 S N 5.547 121.108 115.700 -0.232 0.000 2.422 223 S HA 0.646 5.116 4.470 0.000 0.000 0.283 223 S C 0.000 174.602 174.600 0.004 0.000 1.163 223 S CA -0.483 57.644 58.200 -0.122 0.000 1.054 223 S CB 0.153 63.231 63.200 -0.202 0.000 0.967 223 S HN 0.648 nan 8.310 nan 0.000 0.499 224 A N 3.916 126.753 122.820 0.028 0.000 2.322 224 A HA 0.885 5.205 4.320 0.000 0.000 0.327 224 A C 0.502 178.199 177.584 0.189 0.000 1.134 224 A CA -0.488 51.556 52.037 0.011 0.000 0.831 224 A CB 0.971 19.785 19.000 -0.310 0.000 1.288 224 A HN 0.851 nan 8.150 nan 0.000 0.472 225 G N -0.164 108.752 108.800 0.195 0.000 2.547 225 G HA2 0.579 4.539 3.960 0.000 0.000 0.291 225 G HA3 0.579 4.539 3.960 0.000 0.000 0.291 225 G C -2.619 172.405 174.900 0.205 0.000 1.211 225 G CA -1.530 43.718 45.100 0.245 0.000 0.950 225 G HN 0.539 nan 8.290 nan 0.000 0.504 226 P HA 0.133 nan 4.420 nan 0.000 0.261 226 P C -0.785 176.526 177.300 0.019 0.000 1.183 226 P CA 0.172 63.276 63.100 0.007 0.000 0.761 226 P CB 0.975 32.674 31.700 -0.002 0.000 0.785 227 L N 2.743 123.927 121.223 -0.065 0.000 2.436 227 L HA 0.394 4.734 4.340 0.000 0.000 0.268 227 L C 0.102 176.837 176.870 -0.225 0.000 0.974 227 L CA -0.602 54.126 54.840 -0.186 0.000 0.826 227 L CB 2.126 43.911 42.059 -0.457 0.000 1.291 227 L HN 0.122 nan 8.230 nan 0.000 0.406 228 K N 3.324 123.603 120.400 -0.201 0.000 2.480 228 K HA 0.217 4.537 4.320 0.000 0.000 0.241 228 K C 0.000 176.482 176.600 -0.197 0.000 1.261 228 K CA 0.009 56.188 56.287 -0.179 0.000 1.193 228 K CB -0.164 32.237 32.500 -0.165 0.000 1.598 228 K HN 0.849 nan 8.250 nan 0.000 0.278 229 S N 0.508 116.087 115.700 -0.202 0.000 2.617 229 S HA 0.128 4.598 4.470 0.000 0.000 0.255 229 S C 1.141 175.680 174.600 -0.101 0.000 1.318 229 S CA -0.529 57.581 58.200 -0.149 0.000 0.978 229 S CB 1.107 64.203 63.200 -0.174 0.000 0.961 229 S HN 0.519 nan 8.310 nan 0.000 0.582 230 R N 0.271 120.743 120.500 -0.046 0.000 2.090 230 R HA -0.006 4.334 4.340 0.000 0.000 0.228 230 R C 2.572 178.844 176.300 -0.047 0.000 1.110 230 R CA 1.112 57.190 56.100 -0.036 0.000 0.973 230 R CB -0.931 29.378 30.300 0.015 0.000 0.869 230 R HN 0.802 nan 8.270 nan 0.000 0.440 231 A N 1.203 123.987 122.820 -0.060 0.000 1.972 231 A HA -0.086 4.234 4.320 0.000 0.000 0.219 231 A C 2.287 179.845 177.584 -0.043 0.000 1.169 231 A CA 1.659 53.659 52.037 -0.062 0.000 0.635 231 A CB -0.386 18.565 19.000 -0.082 0.000 0.810 231 A HN 0.385 nan 8.150 nan 0.000 0.446 232 A N -0.874 121.916 122.820 -0.050 0.000 1.898 232 A HA 0.044 4.364 4.320 0.000 0.000 0.214 232 A C 2.311 179.891 177.584 -0.007 0.000 1.183 232 A CA 1.587 53.608 52.037 -0.026 0.000 0.622 232 A CB -0.695 18.263 19.000 -0.070 0.000 0.824 232 A HN 0.405 nan 8.150 nan 0.000 0.444 233 S N -0.077 115.601 115.700 -0.037 0.000 2.469 233 S HA 0.033 4.503 4.470 0.000 0.000 0.238 233 S C 1.671 176.269 174.600 -0.005 0.000 0.998 233 S CA 0.900 59.081 58.200 -0.031 0.000 0.957 233 S CB -0.206 62.957 63.200 -0.062 0.000 0.764 233 S HN 0.738 nan 8.310 nan 0.000 0.514 234 A N 0.311 123.129 122.820 -0.002 0.000 2.379 234 A HA 0.405 4.725 4.320 0.000 0.000 0.236 234 A C 0.677 178.265 177.584 0.006 0.000 1.272 234 A CA -0.299 51.738 52.037 -0.002 0.000 0.886 234 A CB -0.213 18.780 19.000 -0.012 0.000 0.962 234 A HN 0.371 nan 8.150 nan 0.000 0.504 242 S N 2.283 117.953 115.700 -0.049 0.000 2.686 242 S HA 0.352 4.822 4.470 0.000 0.000 0.270 242 S C 1.031 175.754 174.600 0.205 0.000 1.194 242 S CA -0.588 57.665 58.200 0.088 0.000 0.990 242 S CB 0.290 63.523 63.200 0.056 0.000 1.029 242 S HN 0.462 nan 8.310 nan 0.000 0.560 243 F N 0.050 120.067 119.950 0.113 0.000 2.269 243 F HA 0.093 4.620 4.527 0.000 0.000 0.301 243 F C 1.576 177.449 175.800 0.121 0.000 1.082 243 F CA 1.058 59.145 58.000 0.145 0.000 1.360 243 F CB -0.209 38.844 39.000 0.088 0.000 1.041 243 F HN 0.611 nan 8.300 nan 0.000 0.512 244 I N -0.993 119.548 120.570 -0.049 0.000 3.645 244 I HA -0.090 4.080 4.170 0.000 0.000 0.300 244 I C 1.550 177.590 176.117 -0.128 0.000 1.260 244 I CA 0.454 61.653 61.300 -0.167 0.000 1.365 244 I CB -0.341 37.603 38.000 -0.094 0.000 1.077 244 I HN -0.116 nan 8.210 nan 0.000 0.439 245 D N 0.490 120.819 120.400 -0.119 0.000 2.117 245 D HA -0.206 4.434 4.640 0.000 0.000 0.197 245 D C 1.822 178.005 176.300 -0.195 0.000 0.987 245 D CA 1.677 55.563 54.000 -0.189 0.000 0.829 245 D CB -0.177 40.459 40.800 -0.274 0.000 0.961 245 D HN 0.408 nan 8.370 nan 0.000 0.460 246 Y N 0.846 121.104 120.300 -0.071 0.000 2.314 246 Y HA -0.052 4.498 4.550 0.000 0.000 0.293 246 Y C 2.420 178.277 175.900 -0.070 0.000 1.129 246 Y CA 0.705 58.773 58.100 -0.052 0.000 1.201 246 Y CB -0.051 38.385 38.460 -0.040 0.000 0.999 246 Y HN -0.080 nan 8.280 nan 0.000 0.541 247 A N 0.624 123.420 122.820 -0.041 0.000 1.858 247 A HA -0.187 4.133 4.320 0.000 0.000 0.216 247 A C 2.151 179.764 177.584 0.048 0.000 1.190 247 A CA 1.773 53.759 52.037 -0.085 0.000 0.617 247 A CB -0.986 17.860 19.000 -0.256 0.000 0.827 247 A HN 0.464 nan 8.150 nan 0.000 0.443 248 I N -0.040 120.534 120.570 0.007 0.000 2.208 248 I HA -0.254 3.916 4.170 0.000 0.000 0.245 248 I C 1.889 178.063 176.117 0.094 0.000 1.097 248 I CA 1.580 62.902 61.300 0.037 0.000 1.363 248 I CB -0.733 37.250 38.000 -0.029 0.000 1.051 248 I HN 0.312 nan 8.210 nan 0.000 0.413 249 D N 0.408 120.855 120.400 0.079 0.000 2.092 249 D HA -0.249 4.391 4.640 0.000 0.000 0.193 249 D C 1.947 178.361 176.300 0.190 0.000 0.994 249 D CA 1.533 55.602 54.000 0.115 0.000 0.828 249 D CB -0.566 40.296 40.800 0.103 0.000 0.963 249 D HN 0.364 nan 8.370 nan 0.000 0.450 250 Y N 1.610 121.963 120.300 0.088 0.000 2.053 250 Y HA -0.301 4.249 4.550 -0.000 0.000 0.277 250 Y C 2.720 178.663 175.900 0.071 0.000 1.159 250 Y CA 2.342 60.485 58.100 0.072 0.000 1.125 250 Y CB -0.499 37.990 38.460 0.049 0.000 0.969 250 Y HN -0.109 nan 8.280 nan 0.000 0.492 251 S N -1.030 114.796 115.700 0.210 0.000 2.400 251 S HA -0.294 4.176 4.470 0.000 0.000 0.232 251 S C 1.924 176.545 174.600 0.034 0.000 1.025 251 S CA 1.511 59.775 58.200 0.106 0.000 0.993 251 S CB -0.904 62.401 63.200 0.175 0.000 0.808 251 S HN 0.680 nan 8.310 nan 0.000 0.478 252 Y N 2.343 122.626 120.300 -0.029 0.000 2.242 252 Y HA 0.016 4.566 4.550 -0.000 0.000 0.291 252 Y C 2.053 177.908 175.900 -0.076 0.000 1.137 252 Y CA 1.835 59.913 58.100 -0.038 0.000 1.181 252 Y CB -0.244 38.205 38.460 -0.018 0.000 0.989 252 Y HN 0.345 nan 8.280 nan 0.000 0.527 253 N N -0.173 118.514 118.700 -0.022 0.000 2.395 253 N HA -0.061 4.679 4.740 0.000 0.000 0.175 253 N C 0.682 176.057 175.510 -0.225 0.000 1.029 253 N CA 1.201 54.186 53.050 -0.109 0.000 0.897 253 N CB -0.212 38.250 38.487 -0.042 0.000 0.991 253 N HN 0.494 nan 8.380 nan 0.000 0.441 254 N N -0.214 118.291 118.700 -0.324 0.000 2.250 254 N HA 0.207 4.947 4.740 0.000 0.000 0.190 254 N C 0.104 175.461 175.510 -0.254 0.000 1.116 254 N CA -0.166 52.669 53.050 -0.359 0.000 0.881 254 N CB 0.781 38.863 38.487 -0.675 0.000 1.006 254 N HN 0.071 nan 8.380 nan 0.000 0.491 255 A N 1.080 123.769 122.820 -0.219 0.000 2.287 255 A HA 0.377 4.697 4.320 0.000 0.000 0.273 255 A C -1.376 176.106 177.584 -0.170 0.000 1.091 255 A CA -1.070 50.863 52.037 -0.173 0.000 0.817 255 A CB 0.172 19.096 19.000 -0.126 0.000 1.069 255 A HN -0.051 nan 8.150 nan 0.000 0.492 256 P HA -0.027 nan 4.420 nan 0.000 0.216 256 P C -0.168 177.058 177.300 -0.122 0.000 1.153 256 P CA 1.013 64.034 63.100 -0.132 0.000 0.848 256 P CB -0.015 31.608 31.700 -0.128 0.000 0.787 257 L N 0.228 121.381 121.223 -0.116 0.000 2.255 257 L HA 0.316 4.656 4.340 0.000 0.000 0.289 257 L C 0.826 177.595 176.870 -0.169 0.000 1.046 257 L CA -0.693 54.084 54.840 -0.106 0.000 0.816 257 L CB 0.815 42.841 42.059 -0.056 0.000 1.197 257 L HN -0.153 nan 8.230 nan 0.000 0.427 258 R N 5.777 126.144 120.500 -0.222 0.000 2.893 258 R HA 0.237 4.577 4.340 0.000 0.000 0.243 258 R C -0.471 175.662 176.300 -0.279 0.000 1.481 258 R CA -0.195 55.653 56.100 -0.421 0.000 1.250 258 R CB -0.033 30.018 30.300 -0.415 0.000 1.213 258 R HN 0.716 nan 8.270 nan 0.000 0.609 259 R N 0.687 121.097 120.500 -0.151 0.000 2.734 259 R HA 0.344 4.684 4.340 0.000 0.000 0.271 259 R C -1.436 175.010 176.300 0.243 0.000 1.021 259 R CA -1.070 55.089 56.100 0.098 0.000 0.893 259 R CB 0.902 31.235 30.300 0.056 0.000 1.244 259 R HN 0.119 nan 8.270 nan 0.000 0.464 260 D N 1.058 121.610 120.400 0.253 0.000 2.341 260 D HA 0.132 4.772 4.640 0.000 0.000 0.245 260 D C -0.692 175.708 176.300 0.166 0.000 1.106 260 D CA -0.164 53.959 54.000 0.205 0.000 0.905 260 D CB 1.516 42.397 40.800 0.134 0.000 1.202 260 D HN 0.211 nan 8.370 nan 0.000 0.426 261 L N 3.488 124.799 121.223 0.147 0.000 2.272 261 L HA 0.189 4.529 4.340 0.000 0.000 0.284 261 L C -0.541 176.418 176.870 0.149 0.000 1.045 261 L CA -0.362 54.570 54.840 0.152 0.000 0.842 261 L CB 0.280 42.428 42.059 0.147 0.000 1.224 261 L HN 0.329 nan 8.230 nan 0.000 0.430 262 H N 1.580 120.709 119.070 0.099 0.000 2.511 262 H HA 0.228 4.784 4.556 0.000 0.000 0.346 262 H C 1.466 176.871 175.328 0.129 0.000 1.128 262 H CA 0.755 56.857 56.048 0.091 0.000 1.342 262 H CB 1.384 31.200 29.762 0.090 0.000 1.470 262 H HN 0.834 nan 8.280 nan 0.000 0.546 263 S N 2.166 117.850 115.700 -0.026 0.000 2.393 263 S HA -0.309 4.161 4.470 0.000 0.000 0.234 263 S C 1.521 176.326 174.600 0.342 0.000 1.064 263 S CA 2.001 60.286 58.200 0.142 0.000 1.088 263 S CB -0.281 62.968 63.200 0.080 0.000 0.939 263 S HN 0.778 nan 8.310 nan 0.000 0.448 264 D N 2.217 122.884 120.400 0.445 0.000 2.092 264 D HA -0.087 4.553 4.640 0.000 0.000 0.193 264 D C 1.658 177.966 176.300 0.013 0.000 0.994 264 D CA 1.572 55.674 54.000 0.169 0.000 0.828 264 D CB -0.898 40.028 40.800 0.210 0.000 0.963 264 D HN 0.471 nan 8.370 nan 0.000 0.450 265 D N 0.018 120.491 120.400 0.121 0.000 2.254 265 D HA -0.138 4.502 4.640 0.000 0.000 0.201 265 D C 2.074 178.387 176.300 0.021 0.000 0.998 265 D CA 0.451 54.496 54.000 0.075 0.000 0.885 265 D CB -0.303 40.570 40.800 0.121 0.000 0.915 265 D HN 0.163 nan 8.370 nan 0.000 0.460 266 V N 0.345 120.277 119.914 0.029 0.000 2.535 266 V HA -0.017 4.103 4.120 0.000 0.000 0.246 266 V C 2.495 178.527 176.094 -0.104 0.000 1.045 266 V CA 1.672 63.925 62.300 -0.079 0.000 1.058 266 V CB -0.629 31.040 31.823 -0.256 0.000 0.689 266 V HN 0.271 nan 8.190 nan 0.000 0.461 267 G N 0.446 109.156 108.800 -0.151 0.000 2.459 267 G HA2 -0.179 3.781 3.960 0.000 0.000 0.217 267 G HA3 -0.179 3.781 3.960 0.000 0.000 0.217 267 G C 1.639 176.317 174.900 -0.370 0.000 1.183 267 G CA 1.065 45.967 45.100 -0.330 0.000 0.776 267 G HN 0.550 nan 8.290 nan 0.000 0.552 268 G N 1.390 109.929 108.800 -0.436 0.000 2.628 268 G HA2 -0.103 3.857 3.960 0.000 0.000 0.217 268 G HA3 -0.103 3.857 3.960 0.000 0.000 0.217 268 G C 2.136 177.061 174.900 0.042 0.000 1.240 268 G CA 2.320 47.389 45.100 -0.052 0.000 0.792 268 G HN 0.829 nan 8.290 nan 0.000 0.593 269 A N 1.077 123.913 122.820 0.028 0.000 1.915 269 A HA 0.005 4.325 4.320 0.000 0.000 0.220 269 A C 2.878 180.530 177.584 0.113 0.000 1.198 269 A CA 3.224 55.316 52.037 0.092 0.000 0.647 269 A CB -1.090 17.934 19.000 0.040 0.000 0.825 269 A HN 1.195 nan 8.150 nan 0.000 0.456 270 A N -0.707 122.125 122.820 0.020 0.000 1.883 270 A HA -0.055 4.265 4.320 0.000 0.000 0.217 270 A C 2.130 179.736 177.584 0.037 0.000 1.186 270 A CA 1.884 53.922 52.037 0.001 0.000 0.624 270 A CB -0.764 18.215 19.000 -0.036 0.000 0.822 270 A HN 0.872 nan 8.150 nan 0.000 0.444 271 L N -0.773 120.494 121.223 0.073 0.000 1.991 271 L HA -0.234 4.106 4.340 0.000 0.000 0.221 271 L C 2.224 179.171 176.870 0.127 0.000 1.079 271 L CA 2.758 57.664 54.840 0.109 0.000 0.778 271 L CB -1.094 41.068 42.059 0.171 0.000 0.893 271 L HN 0.516 nan 8.230 nan 0.000 0.437 272 F N -0.141 119.821 119.950 0.020 0.000 2.015 272 F HA -0.330 4.197 4.527 -0.000 0.000 0.297 272 F C 2.162 177.967 175.800 0.009 0.000 1.141 272 F CA 2.232 60.241 58.000 0.014 0.000 1.192 272 F CB -0.384 38.623 39.000 0.011 0.000 0.957 272 F HN 0.093 nan 8.300 nan 0.000 0.491 273 L N 0.361 121.351 121.223 -0.389 0.000 2.351 273 L HA -0.223 4.117 4.340 0.000 0.000 0.220 273 L C 1.750 178.458 176.870 -0.270 0.000 1.127 273 L CA 0.796 55.349 54.840 -0.480 0.000 0.786 273 L CB -0.563 41.365 42.059 -0.219 0.000 0.914 273 L HN 0.385 nan 8.230 nan 0.000 0.443 274 L N -1.734 119.398 121.223 -0.151 0.000 2.693 274 L HA 0.145 4.485 4.340 0.000 0.000 0.235 274 L C 1.102 177.937 176.870 -0.058 0.000 1.127 274 L CA -0.263 54.530 54.840 -0.078 0.000 0.914 274 L CB 0.157 42.198 42.059 -0.030 0.000 1.193 274 L HN 0.183 nan 8.230 nan 0.000 0.502 275 S N -1.757 113.902 115.700 -0.068 0.000 2.690 275 S HA 0.444 4.914 4.470 0.000 0.000 0.291 275 S C -1.946 172.631 174.600 -0.037 0.000 1.138 275 S CA -1.300 56.891 58.200 -0.015 0.000 1.013 275 S CB 1.440 64.676 63.200 0.060 0.000 1.053 275 S HN -0.226 nan 8.310 nan 0.000 0.539 276 P HA -0.106 nan 4.420 nan 0.000 0.216 276 P C 1.414 178.726 177.300 0.020 0.000 1.150 276 P CA 1.126 64.228 63.100 0.003 0.000 0.843 276 P CB -0.226 31.486 31.700 0.020 0.000 0.787 277 L N -1.511 119.757 121.223 0.075 0.000 2.197 277 L HA -0.191 4.149 4.340 0.000 0.000 0.215 277 L C 1.766 178.730 176.870 0.157 0.000 1.095 277 L CA 1.488 56.430 54.840 0.170 0.000 0.764 277 L CB -1.043 41.211 42.059 0.325 0.000 0.897 277 L HN -0.019 nan 8.230 nan 0.000 0.436 278 A N 0.166 122.930 122.820 -0.093 0.000 2.708 278 A HA 0.164 4.484 4.320 0.000 0.000 0.293 278 A C 1.755 179.250 177.584 -0.149 0.000 1.303 278 A CA -0.498 51.360 52.037 -0.299 0.000 0.949 278 A CB -0.393 18.049 19.000 -0.930 0.000 1.121 278 A HN 0.438 nan 8.150 nan 0.000 0.542 279 R N -1.212 119.257 120.500 -0.052 0.000 2.193 279 R HA 0.049 4.389 4.340 0.000 0.000 0.229 279 R C 1.267 177.557 176.300 -0.016 0.000 1.110 279 R CA 1.416 57.498 56.100 -0.030 0.000 0.988 279 R CB -0.272 30.026 30.300 -0.004 0.000 0.871 279 R HN 0.311 nan 8.270 nan 0.000 0.458 280 A N 1.076 123.894 122.820 -0.003 0.000 2.387 280 A HA 0.284 4.604 4.320 0.000 0.000 0.234 280 A C 0.190 177.778 177.584 0.007 0.000 1.253 280 A CA -0.318 51.727 52.037 0.013 0.000 0.894 280 A CB 0.671 19.689 19.000 0.031 0.000 0.963 280 A HN 0.081 nan 8.150 nan 0.000 0.508 281 V N 0.674 120.572 119.914 -0.027 0.000 2.328 281 V HA 0.616 4.736 4.120 0.000 0.000 0.278 281 V C -0.073 175.998 176.094 -0.038 0.000 1.021 281 V CA -0.145 62.134 62.300 -0.035 0.000 0.838 281 V CB 0.836 32.605 31.823 -0.091 0.000 0.999 281 V HN 0.252 nan 8.190 nan 0.000 0.447 282 S N 2.885 118.583 115.700 -0.003 0.000 2.533 282 S HA 0.658 5.128 4.470 0.000 0.000 0.271 282 S C 0.516 175.134 174.600 0.030 0.000 1.143 282 S CA 0.396 58.603 58.200 0.012 0.000 0.891 282 S CB 1.651 64.868 63.200 0.029 0.000 1.105 282 S HN 1.804 nan 8.310 nan 0.000 0.468 283 G N 1.464 110.287 108.800 0.037 0.000 2.153 283 G HA2 -0.197 3.763 3.960 0.000 0.000 0.252 283 G HA3 -0.197 3.763 3.960 0.000 0.000 0.252 283 G C -0.010 174.899 174.900 0.015 0.000 0.994 283 G CA 0.327 45.453 45.100 0.043 0.000 0.698 283 G HN 0.999 nan 8.290 nan 0.000 0.521 284 V N 0.741 120.653 119.914 -0.004 0.000 2.567 284 V HA 0.606 4.726 4.120 0.000 0.000 0.289 284 V C 0.723 176.770 176.094 -0.078 0.000 1.049 284 V CA 0.179 62.460 62.300 -0.032 0.000 0.969 284 V CB 1.808 33.618 31.823 -0.022 0.000 0.995 284 V HN 0.279 nan 8.190 nan 0.000 0.471 285 T N 6.112 120.584 114.554 -0.138 0.000 2.801 285 T HA 0.444 4.794 4.350 0.000 0.000 0.306 285 T C -0.509 173.949 174.700 -0.403 0.000 1.020 285 T CA -0.141 61.797 62.100 -0.271 0.000 0.948 285 T CB 0.614 69.286 68.868 -0.327 0.000 0.962 285 T HN 0.406 nan 8.240 nan 0.000 0.465 286 L N 4.896 125.928 121.223 -0.317 0.000 2.265 286 L HA 0.469 4.809 4.340 0.000 0.000 0.289 286 L C -1.081 175.624 176.870 -0.275 0.000 1.033 286 L CA -0.687 54.011 54.840 -0.238 0.000 0.814 286 L CB 0.182 42.207 42.059 -0.057 0.000 1.203 286 L HN 0.553 nan 8.230 nan 0.000 0.423 287 Y N 4.872 125.107 120.300 -0.107 0.000 2.584 287 Y HA 0.299 4.849 4.550 -0.000 0.000 0.351 287 Y C 0.280 176.191 175.900 0.019 0.000 1.030 287 Y CA -0.375 57.677 58.100 -0.079 0.000 1.332 287 Y CB 0.544 38.847 38.460 -0.261 0.000 1.148 287 Y HN 0.306 nan 8.280 nan 0.000 0.528 288 V N 4.203 124.196 119.914 0.132 0.000 2.217 288 V HA 0.174 4.294 4.120 0.000 0.000 0.264 288 V C -0.360 175.815 176.094 0.136 0.000 1.107 288 V CA -0.447 61.915 62.300 0.103 0.000 0.913 288 V CB 0.220 32.052 31.823 0.014 0.000 1.153 288 V HN 0.864 nan 8.190 nan 0.000 0.469 289 D N 1.436 121.948 120.400 0.186 0.000 2.783 289 D HA 0.068 4.708 4.640 0.000 0.000 0.306 289 D C 0.461 176.835 176.300 0.122 0.000 1.633 289 D CA -0.513 53.596 54.000 0.181 0.000 0.796 289 D CB -0.445 40.500 40.800 0.242 0.000 1.230 289 D HN 0.226 nan 8.370 nan 0.000 0.441 290 N N 0.741 119.498 118.700 0.096 0.000 2.713 290 N HA -0.163 4.577 4.740 0.000 0.000 0.251 290 N C 1.229 176.723 175.510 -0.027 0.000 1.117 290 N CA 1.759 54.831 53.050 0.037 0.000 0.770 290 N CB -1.418 37.084 38.487 0.026 0.000 1.137 290 N HN 0.865 nan 8.380 nan 0.000 0.566 291 G N -0.768 108.012 108.800 -0.033 0.000 2.141 291 G HA2 -0.341 3.619 3.960 0.000 0.000 0.242 291 G HA3 -0.341 3.619 3.960 0.000 0.000 0.242 291 G C 0.769 175.374 174.900 -0.492 0.000 0.982 291 G CA 0.568 45.498 45.100 -0.285 0.000 0.662 291 G HN 0.544 nan 8.290 nan 0.000 0.527 292 L N 0.926 121.997 121.223 -0.253 0.000 2.275 292 L HA 0.136 4.476 4.340 0.000 0.000 0.215 292 L C 2.437 179.166 176.870 -0.235 0.000 1.119 292 L CA 2.692 57.419 54.840 -0.187 0.000 0.790 292 L CB -0.585 41.459 42.059 -0.025 0.000 0.919 292 L HN 0.609 nan 8.230 nan 0.000 0.443 293 H N -1.551 117.407 119.070 -0.187 0.000 2.456 293 H HA 0.074 4.630 4.556 -0.000 0.000 0.296 293 H C 1.865 177.028 175.328 -0.275 0.000 1.079 293 H CA 1.165 56.999 56.048 -0.356 0.000 1.322 293 H CB -0.749 28.485 29.762 -0.880 0.000 1.388 293 H HN 0.329 nan 8.280 nan 0.000 0.538 294 A N 1.244 123.692 122.820 -0.621 0.000 2.072 294 A HA 0.172 4.492 4.320 0.000 0.000 0.216 294 A C 0.997 178.479 177.584 -0.170 0.000 1.156 294 A CA 0.118 51.979 52.037 -0.293 0.000 0.701 294 A CB -0.139 18.646 19.000 -0.359 0.000 0.816 294 A HN 0.241 nan 8.150 nan 0.000 0.458 295 M N -0.161 119.333 119.600 -0.177 0.000 2.238 295 M HA 0.303 4.783 4.480 0.000 0.000 0.347 295 M C 1.018 177.282 176.300 -0.060 0.000 1.173 295 M CA -0.163 55.074 55.300 -0.106 0.000 1.147 295 M CB 0.165 32.703 32.600 -0.104 0.000 1.547 295 M HN 0.166 nan 8.290 nan 0.000 0.455 296 G N 1.799 110.575 108.800 -0.040 0.000 3.899 296 G HA2 0.366 4.326 3.960 0.000 0.000 0.293 296 G HA3 0.366 4.326 3.960 0.000 0.000 0.293 296 G C 0.042 174.939 174.900 -0.005 0.000 1.054 296 G CA -0.031 45.058 45.100 -0.019 0.000 0.846 296 G HN 0.652 nan 8.290 nan 0.000 0.525 297 Q N -0.569 119.229 119.800 -0.002 0.000 2.599 297 Q HA 0.482 4.822 4.340 0.000 0.000 0.248 297 Q C -0.958 175.045 176.000 0.005 0.000 0.964 297 Q CA -0.764 55.044 55.803 0.008 0.000 1.011 297 Q CB 1.671 30.405 28.738 -0.007 0.000 1.592 297 Q HN 0.266 nan 8.270 nan 0.000 0.443 298 A N 1.934 124.779 122.820 0.041 0.000 2.488 298 A HA 0.334 4.654 4.320 0.000 0.000 0.249 298 A C 0.997 178.564 177.584 -0.029 0.000 1.083 298 A CA 0.325 52.369 52.037 0.012 0.000 0.768 298 A CB 0.121 19.189 19.000 0.113 0.000 1.017 298 A HN 0.794 nan 8.150 nan 0.000 0.496 299 V N -0.031 119.835 119.914 -0.080 0.000 3.052 299 V HA 0.012 4.132 4.120 0.000 0.000 0.254 299 V C 1.122 177.186 176.094 -0.049 0.000 1.100 299 V CA 1.598 63.859 62.300 -0.064 0.000 1.112 299 V CB -0.478 31.295 31.823 -0.084 0.000 0.738 299 V HN 0.841 nan 8.190 nan 0.000 0.469 300 D N 0.499 120.865 120.400 -0.056 0.000 2.340 300 D HA 0.103 4.743 4.640 0.000 0.000 0.217 300 D C 1.099 177.405 176.300 0.010 0.000 1.081 300 D CA 0.466 54.451 54.000 -0.025 0.000 0.842 300 D CB -0.015 40.764 40.800 -0.034 0.000 0.934 300 D HN 0.429 nan 8.370 nan 0.000 0.511 301 S N 0.358 116.070 115.700 0.020 0.000 2.542 301 S HA -0.070 4.400 4.470 0.000 0.000 0.287 301 S C 1.140 175.756 174.600 0.027 0.000 1.315 301 S CA -0.215 58.008 58.200 0.039 0.000 1.037 301 S CB 0.538 63.760 63.200 0.037 0.000 0.822 301 S HN 0.253 nan 8.310 nan 0.000 0.513 302 R N 2.280 122.797 120.500 0.029 0.000 2.339 302 R HA 0.047 4.387 4.340 0.000 0.000 0.199 302 R C 1.743 178.052 176.300 0.015 0.000 1.018 302 R CA 0.720 56.833 56.100 0.021 0.000 1.036 302 R CB -0.141 30.172 30.300 0.021 0.000 0.899 302 R HN 0.504 nan 8.270 nan 0.000 0.473 303 S N -0.045 115.665 115.700 0.015 0.000 2.470 303 S HA 0.140 4.610 4.470 0.000 0.000 0.222 303 S C 0.776 175.380 174.600 0.007 0.000 1.024 303 S CA 0.480 58.686 58.200 0.011 0.000 0.931 303 S CB 0.278 63.485 63.200 0.013 0.000 0.791 303 S HN 0.126 nan 8.310 nan 0.000 0.513 304 M N 2.093 121.697 119.600 0.006 0.000 2.471 304 M HA 0.458 4.938 4.480 0.000 0.000 0.309 304 M C -2.608 173.693 176.300 0.002 0.000 1.186 304 M CA -2.911 52.390 55.300 0.002 0.000 1.008 304 M CB -1.155 31.443 32.600 -0.003 0.000 1.551 304 M HN -0.169 nan 8.290 nan 0.000 0.477 305 P HA 0.304 nan 4.420 nan 0.000 0.272 305 P C -2.321 174.978 177.300 -0.001 0.000 1.240 305 P CA -0.530 62.570 63.100 0.000 0.000 0.791 305 P CB -0.968 30.731 31.700 -0.001 0.000 0.978 306 P HA 0.000 nan 4.420 nan 0.000 0.216 306 P CA 0.000 63.101 63.100 0.001 0.000 0.800 306 P CB 0.000 31.703 31.700 0.005 0.000 0.726