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 3ohr_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXLGGIEAGG TXFVCAVGRE DGTIIDRIEF PTXXPDETIE XVIQYFSQFS DATA SEQUENCE LQAIGIGSFG PVDNDXTSQT YGTITATPXA GWRHYPFLQT VXNEXXIPVG DATA SEQUENCE FSTDVNAAAL GEFLFGEAXG LDSCLYITIG TGIGAGAIVE GRLLQGLSHP DATA SEQUENCE EXGHIYIRRH PDDVYQGXCP YHGDCFEGLA SGPAIEARWG XKAADLSDIA DATA SEQUENCE QVWELEGYYI AQALAQYILI LAPXXIILGG GVXQQXQVFS YIYQYVPKIX DATA SEQUENCE NSYLDFSELS DDISDYIVPP RLGSNAGIIG TLVLAHQALQ AEAA 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.582 177.584 -0.004 0.000 1.274 0 A CA 0.000 52.045 52.037 0.014 0.000 0.836 0 A CB 0.000 19.024 19.000 0.039 0.000 0.831 3 G N -0.048 108.606 108.800 -0.245 0.000 2.400 3 G HA2 0.726 4.687 3.960 0.002 0.000 0.333 3 G HA3 0.726 4.687 3.960 0.002 0.000 0.333 3 G C -0.619 174.253 174.900 -0.047 0.000 1.143 3 G CA -0.285 44.625 45.100 -0.317 0.000 0.914 3 G HN 0.797 nan 8.290 nan 0.000 0.480 4 G N -0.224 108.690 108.800 0.191 0.000 2.542 4 G HA2 0.595 4.555 3.960 0.002 0.000 0.311 4 G HA3 0.595 4.555 3.960 0.002 0.000 0.311 4 G C -1.015 174.060 174.900 0.292 0.000 1.298 4 G CA -0.629 44.575 45.100 0.174 0.000 0.973 4 G HN 0.640 nan 8.290 nan 0.000 0.487 5 I N 1.135 121.811 120.570 0.176 0.000 2.439 5 I HA 0.272 4.443 4.170 0.002 0.000 0.283 5 I C -0.331 175.739 176.117 -0.078 0.000 1.023 5 I CA -0.477 60.892 61.300 0.115 0.000 1.100 5 I CB 2.353 40.498 38.000 0.242 0.000 1.238 5 I HN 0.490 nan 8.210 nan 0.000 0.445 6 E N 6.052 126.152 120.200 -0.166 0.000 2.035 6 E HA 0.560 4.911 4.350 0.002 0.000 0.271 6 E C -0.600 175.736 176.600 -0.441 0.000 0.953 6 E CA -0.610 55.647 56.400 -0.237 0.000 0.777 6 E CB 1.087 30.681 29.700 -0.176 0.000 1.104 6 E HN 0.713 nan 8.360 nan 0.000 0.408 7 A N 3.860 126.366 122.820 -0.523 0.000 2.279 7 A HA 0.601 4.922 4.320 0.002 0.000 0.306 7 A C 0.241 177.667 177.584 -0.264 0.000 1.300 7 A CA -0.024 51.472 52.037 -0.903 0.000 0.925 7 A CB 0.965 19.588 19.000 -0.628 0.000 1.152 7 A HN 0.637 nan 8.150 nan 0.000 0.544 8 G N 0.666 109.304 108.800 -0.271 0.000 2.568 8 G HA2 0.477 4.438 3.960 0.002 0.000 0.313 8 G HA3 0.477 4.438 3.960 0.002 0.000 0.313 8 G C 0.855 175.439 174.900 -0.527 0.000 1.227 8 G CA -0.023 44.943 45.100 -0.222 0.000 0.979 8 G HN 0.924 nan 8.290 nan 0.000 0.486 9 G N -0.883 107.397 108.800 -0.867 0.000 2.422 9 G HA2 0.124 4.085 3.960 0.002 0.000 0.218 9 G HA3 0.124 4.085 3.960 0.002 0.000 0.218 9 G C 0.838 175.457 174.900 -0.469 0.000 1.140 9 G CA 1.379 45.859 45.100 -1.034 0.000 0.775 9 G HN 0.672 nan 8.290 nan 0.000 0.545 13 V N 2.511 122.244 119.914 -0.302 0.000 2.448 13 V HA 0.600 4.721 4.120 0.002 0.000 0.295 13 V C -0.656 175.307 176.094 -0.218 0.000 1.025 13 V CA -0.681 61.453 62.300 -0.277 0.000 0.859 13 V CB 1.675 33.388 31.823 -0.183 0.000 0.988 13 V HN 0.865 nan 8.190 nan 0.000 0.431 14 C N 3.927 123.074 119.300 -0.255 0.000 2.456 14 C HA 0.992 5.453 4.460 0.002 0.000 0.325 14 C C 0.449 175.417 174.990 -0.037 0.000 1.217 14 C CA -0.543 58.403 59.018 -0.120 0.000 1.687 14 C CB 0.995 28.563 27.740 -0.286 0.000 2.270 14 C HN 1.053 nan 8.230 nan 0.000 0.499 15 A N 1.895 124.862 122.820 0.245 0.000 2.556 15 A HA 0.894 5.215 4.320 0.002 0.000 0.294 15 A C -1.441 176.323 177.584 0.300 0.000 1.091 15 A CA -0.362 51.818 52.037 0.238 0.000 0.704 15 A CB 1.117 20.166 19.000 0.083 0.000 1.300 15 A HN 0.680 nan 8.150 nan 0.000 0.406 16 V N 0.517 120.477 119.914 0.076 0.000 2.628 16 V HA 0.888 5.009 4.120 0.002 0.000 0.306 16 V C 0.671 176.694 176.094 -0.118 0.000 1.045 16 V CA 0.533 62.739 62.300 -0.157 0.000 0.905 16 V CB 1.538 32.954 31.823 -0.679 0.000 0.997 16 V HN 1.679 nan 8.190 nan 0.000 0.436 17 G N 3.982 112.717 108.800 -0.110 0.000 2.561 17 G HA2 0.636 4.597 3.960 0.002 0.000 0.310 17 G HA3 0.636 4.597 3.960 0.002 0.000 0.310 17 G C -1.564 173.287 174.900 -0.081 0.000 1.292 17 G CA -0.848 44.201 45.100 -0.084 0.000 0.811 17 G HN 0.525 nan 8.290 nan 0.000 0.482 18 R N -0.459 119.988 120.500 -0.089 0.000 2.912 18 R HA 0.356 4.697 4.340 0.002 0.000 0.262 18 R C 1.055 177.289 176.300 -0.111 0.000 1.057 18 R CA -0.341 55.705 56.100 -0.091 0.000 0.981 18 R CB 2.068 32.311 30.300 -0.094 0.000 1.201 18 R HN 0.839 nan 8.270 nan 0.000 0.484 19 E N 0.554 120.672 120.200 -0.136 0.000 2.265 19 E HA -0.204 4.147 4.350 0.002 0.000 0.196 19 E C 0.430 176.963 176.600 -0.112 0.000 0.996 19 E CA 1.694 57.971 56.400 -0.204 0.000 0.832 19 E CB -0.023 29.352 29.700 -0.543 0.000 0.756 19 E HN 0.603 nan 8.360 nan 0.000 0.491 20 D N 0.035 120.338 120.400 -0.163 0.000 2.336 20 D HA 0.038 4.679 4.640 0.002 0.000 0.229 20 D C 1.309 177.139 176.300 -0.783 0.000 1.061 20 D CA 0.684 54.529 54.000 -0.259 0.000 0.875 20 D CB 0.256 40.948 40.800 -0.180 0.000 0.904 20 D HN 0.390 nan 8.370 nan 0.000 0.525 21 G N -0.486 107.957 108.800 -0.595 0.000 2.175 21 G HA2 -0.254 3.707 3.960 0.002 0.000 0.244 21 G HA3 -0.254 3.707 3.960 0.002 0.000 0.244 21 G C 0.343 175.012 174.900 -0.386 0.000 0.982 21 G CA 0.201 44.902 45.100 -0.665 0.000 0.641 21 G HN 0.436 nan 8.290 nan 0.000 0.527 22 T N 1.563 115.944 114.554 -0.288 0.000 2.853 22 T HA 0.444 4.795 4.350 0.002 0.000 0.298 22 T C 0.909 175.538 174.700 -0.119 0.000 0.978 22 T CA 0.294 62.289 62.100 -0.175 0.000 1.152 22 T CB 0.909 69.696 68.868 -0.135 0.000 0.914 22 T HN 0.323 nan 8.240 nan 0.000 0.539 23 I N 4.564 125.081 120.570 -0.088 0.000 2.337 23 I HA 0.203 4.374 4.170 0.002 0.000 0.291 23 I C 1.232 177.329 176.117 -0.033 0.000 1.046 23 I CA -0.243 61.026 61.300 -0.052 0.000 1.324 23 I CB 0.844 38.823 38.000 -0.035 0.000 1.409 23 I HN 0.699 nan 8.210 nan 0.000 0.494 24 I N 3.850 124.401 120.570 -0.032 0.000 2.339 24 I HA 0.014 4.184 4.170 0.002 0.000 0.245 24 I C 0.485 176.622 176.117 0.033 0.000 1.096 24 I CA 1.067 62.361 61.300 -0.010 0.000 1.408 24 I CB 0.149 38.129 38.000 -0.034 0.000 1.092 24 I HN 0.644 nan 8.210 nan 0.000 0.423 25 D N -0.599 119.824 120.400 0.037 0.000 2.623 25 D HA 0.444 5.085 4.640 0.002 0.000 0.241 25 D C -1.104 175.287 176.300 0.152 0.000 1.241 25 D CA -0.719 53.359 54.000 0.130 0.000 0.788 25 D CB 1.488 42.428 40.800 0.232 0.000 1.413 25 D HN 0.090 nan 8.370 nan 0.000 0.429 26 R N 1.631 122.228 120.500 0.160 0.000 2.734 26 R HA 0.788 5.129 4.340 0.002 0.000 0.271 26 R C -1.685 174.583 176.300 -0.053 0.000 1.021 26 R CA -0.984 55.150 56.100 0.055 0.000 0.893 26 R CB 1.093 31.391 30.300 -0.003 0.000 1.244 26 R HN 0.477 nan 8.270 nan 0.000 0.464 27 I N 0.352 120.747 120.570 -0.292 0.000 3.006 27 I HA 0.387 4.558 4.170 0.002 0.000 0.306 27 I C -1.453 174.503 176.117 -0.269 0.000 1.250 27 I CA -0.683 60.448 61.300 -0.281 0.000 0.996 27 I CB 2.680 40.414 38.000 -0.443 0.000 1.261 27 I HN 0.949 nan 8.210 nan 0.000 0.442 28 E N 4.518 124.622 120.200 -0.160 0.000 2.408 28 E HA 0.680 5.031 4.350 0.002 0.000 0.275 28 E C -1.852 174.692 176.600 -0.092 0.000 0.935 28 E CA -0.640 55.596 56.400 -0.274 0.000 0.775 28 E CB 2.623 32.211 29.700 -0.187 0.000 1.277 28 E HN 0.410 nan 8.360 nan 0.000 0.455 29 F N -2.947 116.996 119.950 -0.012 0.000 2.693 29 F HA 0.578 5.106 4.527 0.002 0.000 0.309 29 F C -3.046 172.756 175.800 0.002 0.000 1.129 29 F CA -2.755 55.233 58.000 -0.019 0.000 0.948 29 F CB 0.186 39.159 39.000 -0.045 0.000 1.315 29 F HN 0.174 nan 8.300 nan 0.000 0.447 30 P HA 0.254 nan 4.420 nan 0.000 0.269 30 P C -0.160 177.224 177.300 0.140 0.000 1.209 30 P CA 0.062 63.230 63.100 0.112 0.000 0.776 30 P CB 0.812 32.559 31.700 0.078 0.000 0.876 35 D N 1.617 121.688 120.400 -0.549 0.000 2.092 35 D HA -0.160 4.481 4.640 0.002 0.000 0.193 35 D C 1.742 177.935 176.300 -0.178 0.000 0.994 35 D CA 1.939 55.810 54.000 -0.216 0.000 0.828 35 D CB -0.031 40.709 40.800 -0.100 0.000 0.963 35 D HN 0.716 nan 8.370 nan 0.000 0.450 36 E N 0.033 120.119 120.200 -0.190 0.000 2.150 36 E HA -0.118 4.233 4.350 0.002 0.000 0.193 36 E C 1.692 178.182 176.600 -0.183 0.000 0.985 36 E CA 1.189 57.497 56.400 -0.153 0.000 0.814 36 E CB -0.435 29.187 29.700 -0.131 0.000 0.752 36 E HN 0.092 nan 8.360 nan 0.000 0.466 37 T N 1.600 116.032 114.554 -0.203 0.000 2.770 37 T HA -0.035 4.316 4.350 0.002 0.000 0.263 37 T C 1.871 176.470 174.700 -0.168 0.000 1.039 37 T CA 0.922 62.893 62.100 -0.215 0.000 1.142 37 T CB -0.016 68.718 68.868 -0.223 0.000 0.868 37 T HN 0.116 nan 8.240 nan 0.000 0.435 38 I N 1.070 121.576 120.570 -0.107 0.000 2.394 38 I HA 0.052 4.223 4.170 0.002 0.000 0.251 38 I C 1.501 177.655 176.117 0.062 0.000 1.136 38 I CA 0.591 61.937 61.300 0.077 0.000 1.425 38 I CB -1.231 36.856 38.000 0.145 0.000 1.079 38 I HN 0.285 nan 8.210 nan 0.000 0.425 42 I N 1.249 121.926 120.570 0.178 0.000 2.226 42 I HA -0.168 4.003 4.170 0.002 0.000 0.245 42 I C 2.592 178.815 176.117 0.176 0.000 1.100 42 I CA 1.751 63.187 61.300 0.227 0.000 1.374 42 I CB -1.055 37.052 38.000 0.178 0.000 1.057 42 I HN 0.409 nan 8.210 nan 0.000 0.413 43 Q N -0.301 119.558 119.800 0.098 0.000 2.084 43 Q HA -0.234 4.107 4.340 0.002 0.000 0.202 43 Q C 2.242 178.316 176.000 0.123 0.000 0.978 43 Q CA 1.545 57.392 55.803 0.075 0.000 0.844 43 Q CB -0.801 27.945 28.738 0.013 0.000 0.898 43 Q HN 0.576 nan 8.270 nan 0.000 0.426 44 Y N 0.389 120.698 120.300 0.014 0.000 2.145 44 Y HA -0.184 4.367 4.550 0.002 0.000 0.286 44 Y C 1.874 177.929 175.900 0.259 0.000 1.145 44 Y CA 1.388 59.530 58.100 0.070 0.000 1.148 44 Y CB -0.664 37.783 38.460 -0.022 0.000 0.981 44 Y HN 0.030 nan 8.280 nan 0.000 0.507 45 F N 0.120 120.161 119.950 0.152 0.000 2.502 45 F HA -0.153 4.375 4.527 0.002 0.000 0.298 45 F C 2.663 178.530 175.800 0.112 0.000 1.111 45 F CA 0.505 58.578 58.000 0.122 0.000 1.445 45 F CB -0.344 38.762 39.000 0.177 0.000 1.081 45 F HN 0.214 nan 8.300 nan 0.000 0.558 46 S N 0.126 115.960 115.700 0.222 0.000 2.440 46 S HA -0.316 4.155 4.470 0.002 0.000 0.238 46 S C 1.845 176.438 174.600 -0.012 0.000 1.010 46 S CA 1.392 59.654 58.200 0.102 0.000 0.972 46 S CB -0.647 62.592 63.200 0.064 0.000 0.774 46 S HN 0.613 nan 8.310 nan 0.000 0.501 47 Q N -0.260 119.449 119.800 -0.151 0.000 2.224 47 Q HA 0.072 4.413 4.340 0.002 0.000 0.203 47 Q C -0.461 175.238 176.000 -0.501 0.000 0.970 47 Q CA 0.646 56.186 55.803 -0.438 0.000 0.865 47 Q CB 0.009 28.224 28.738 -0.872 0.000 0.922 47 Q HN 0.657 nan 8.270 nan 0.000 0.445 48 F N -0.313 119.621 119.950 -0.025 0.000 2.523 48 F HA 0.388 4.916 4.527 0.002 0.000 0.329 48 F C -0.034 175.755 175.800 -0.018 0.000 1.061 48 F CA -1.156 56.829 58.000 -0.025 0.000 0.967 48 F CB 2.046 41.025 39.000 -0.035 0.000 1.218 48 F HN -0.321 nan 8.300 nan 0.000 0.480 49 S N 2.758 118.569 115.700 0.184 0.000 2.488 49 S HA 0.529 5.000 4.470 0.002 0.000 0.310 49 S C -0.532 174.105 174.600 0.062 0.000 1.093 49 S CA -0.559 57.695 58.200 0.090 0.000 1.129 49 S CB -0.169 63.066 63.200 0.059 0.000 0.989 49 S HN 0.320 nan 8.310 nan 0.000 0.479 50 L N 2.856 124.092 121.223 0.021 0.000 2.334 50 L HA 0.436 4.777 4.340 0.002 0.000 0.275 50 L C 1.122 177.969 176.870 -0.039 0.000 1.036 50 L CA -0.747 54.065 54.840 -0.048 0.000 0.807 50 L CB 1.111 43.073 42.059 -0.162 0.000 1.231 50 L HN 0.409 nan 8.230 nan 0.000 0.438 51 Q N 1.553 121.332 119.800 -0.036 0.000 2.376 51 Q HA 0.335 4.676 4.340 0.002 0.000 0.206 51 Q C 0.090 176.074 176.000 -0.026 0.000 0.921 51 Q CA 0.362 56.154 55.803 -0.017 0.000 0.911 51 Q CB 0.933 29.674 28.738 0.005 0.000 1.032 51 Q HN 0.705 nan 8.270 nan 0.000 0.510 52 A N -0.093 122.696 122.820 -0.051 0.000 2.586 52 A HA 0.687 5.008 4.320 0.002 0.000 0.291 52 A C -1.460 176.066 177.584 -0.097 0.000 1.062 52 A CA -0.665 51.343 52.037 -0.049 0.000 0.666 52 A CB 0.809 19.801 19.000 -0.013 0.000 1.281 52 A HN 0.077 nan 8.150 nan 0.000 0.421 53 I N 0.262 120.785 120.570 -0.078 0.000 2.785 53 I HA 0.676 4.846 4.170 0.002 0.000 0.302 53 I C 0.500 176.607 176.117 -0.016 0.000 1.069 53 I CA -0.831 60.414 61.300 -0.092 0.000 1.045 53 I CB 2.619 40.565 38.000 -0.090 0.000 1.236 53 I HN 0.861 nan 8.210 nan 0.000 0.429 54 G N 4.876 113.677 108.800 0.002 0.000 2.542 54 G HA2 0.774 4.735 3.960 0.002 0.000 0.311 54 G HA3 0.774 4.735 3.960 0.002 0.000 0.311 54 G C -1.176 173.718 174.900 -0.010 0.000 1.298 54 G CA -0.431 44.670 45.100 0.002 0.000 0.973 54 G HN 0.430 nan 8.290 nan 0.000 0.487 55 I N 1.524 122.051 120.570 -0.072 0.000 2.389 55 I HA 0.456 4.627 4.170 0.002 0.000 0.288 55 I C 0.508 176.421 176.117 -0.339 0.000 0.999 55 I CA -0.780 60.413 61.300 -0.177 0.000 1.129 55 I CB 2.297 40.150 38.000 -0.245 0.000 1.288 55 I HN 0.548 nan 8.210 nan 0.000 0.444 56 G N 3.815 112.436 108.800 -0.298 0.000 2.522 56 G HA2 0.429 4.390 3.960 0.002 0.000 0.318 56 G HA3 0.429 4.390 3.960 0.002 0.000 0.318 56 G C -0.726 173.975 174.900 -0.333 0.000 1.192 56 G CA -0.236 44.657 45.100 -0.345 0.000 0.988 56 G HN 0.491 nan 8.290 nan 0.000 0.480 57 S N 1.915 117.357 115.700 -0.429 0.000 2.549 57 S HA 0.682 5.153 4.470 0.002 0.000 0.297 57 S C 0.221 174.708 174.600 -0.188 0.000 1.115 57 S CA -0.917 57.121 58.200 -0.270 0.000 1.059 57 S CB 0.364 63.420 63.200 -0.240 0.000 1.046 57 S HN 0.656 nan 8.310 nan 0.000 0.506 58 F N 2.567 122.420 119.950 -0.162 0.000 2.602 58 F HA 0.613 5.141 4.527 0.002 0.000 0.367 58 F C 0.632 176.404 175.800 -0.047 0.000 1.126 58 F CA -0.008 57.920 58.000 -0.119 0.000 1.321 58 F CB -0.173 38.750 39.000 -0.128 0.000 1.094 58 F HN 0.561 nan 8.300 nan 0.000 0.594 59 G N 2.307 111.151 108.800 0.074 0.000 3.105 59 G HA2 0.644 4.605 3.960 0.002 0.000 0.277 59 G HA3 0.644 4.605 3.960 0.002 0.000 0.277 59 G C -3.154 171.850 174.900 0.174 0.000 1.375 59 G CA -1.914 43.215 45.100 0.049 0.000 0.962 59 G HN 0.543 nan 8.290 nan 0.000 0.541 60 P HA 0.347 nan 4.420 nan 0.000 0.269 60 P C -0.136 177.328 177.300 0.273 0.000 1.209 60 P CA -0.169 63.116 63.100 0.309 0.000 0.776 60 P CB 1.243 33.050 31.700 0.178 0.000 0.876 61 V N -1.453 118.730 119.914 0.448 0.000 3.126 61 V HA 0.599 4.720 4.120 0.002 0.000 0.314 61 V C -0.710 175.607 176.094 0.372 0.000 1.138 61 V CA -0.945 61.556 62.300 0.334 0.000 1.034 61 V CB 2.294 34.304 31.823 0.312 0.000 1.075 61 V HN 0.299 nan 8.190 nan 0.000 0.442 62 D N 1.915 122.494 120.400 0.298 0.000 2.411 62 D HA 0.279 4.920 4.640 0.002 0.000 0.225 62 D C -0.027 176.501 176.300 0.379 0.000 1.156 62 D CA 0.180 54.336 54.000 0.260 0.000 0.874 62 D CB 0.690 41.594 40.800 0.173 0.000 1.034 62 D HN 0.732 nan 8.370 nan 0.000 0.502 63 N N 3.072 122.031 118.700 0.432 0.000 2.273 63 N HA 0.024 4.765 4.740 0.002 0.000 0.231 63 N C -0.472 175.270 175.510 0.385 0.000 1.134 63 N CA -0.399 52.971 53.050 0.533 0.000 0.856 63 N CB 0.278 39.014 38.487 0.416 0.000 1.068 63 N HN 0.353 nan 8.380 nan 0.000 0.510 67 S N 1.066 116.742 115.700 -0.040 0.000 2.562 67 S HA 0.366 4.837 4.470 0.002 0.000 0.275 67 S C 1.359 175.993 174.600 0.057 0.000 1.281 67 S CA -0.419 57.797 58.200 0.027 0.000 1.045 67 S CB 1.216 64.457 63.200 0.068 0.000 0.962 67 S HN 0.269 nan 8.310 nan 0.000 0.503 68 Q N 2.214 122.043 119.800 0.049 0.000 2.181 68 Q HA -0.086 4.255 4.340 0.002 0.000 0.205 68 Q C 1.770 177.811 176.000 0.068 0.000 0.980 68 Q CA 1.959 57.793 55.803 0.051 0.000 0.862 68 Q CB -0.797 27.968 28.738 0.045 0.000 0.905 68 Q HN 0.939 nan 8.270 nan 0.000 0.429 69 T N -3.356 111.252 114.554 0.091 0.000 3.223 69 T HA 0.078 4.429 4.350 0.002 0.000 0.259 69 T C 0.289 175.032 174.700 0.072 0.000 1.015 69 T CA -0.639 61.516 62.100 0.091 0.000 0.908 69 T CB -0.507 68.453 68.868 0.153 0.000 1.054 69 T HN 0.049 nan 8.240 nan 0.000 0.567 70 Y N 2.618 122.880 120.300 -0.063 0.000 2.805 70 Y HA 0.330 4.881 4.550 0.001 0.000 0.337 70 Y C 1.324 177.042 175.900 -0.303 0.000 1.252 70 Y CA 0.739 58.764 58.100 -0.126 0.000 1.515 70 Y CB -0.283 38.115 38.460 -0.103 0.000 1.305 70 Y HN 0.539 nan 8.280 nan 0.000 0.600 71 G N 3.433 111.535 108.800 -1.163 0.000 2.160 71 G HA2 -0.197 3.764 3.960 0.002 0.000 0.244 71 G HA3 -0.197 3.764 3.960 0.002 0.000 0.244 71 G C -0.085 174.292 174.900 -0.872 0.000 1.022 71 G CA 0.371 44.340 45.100 -1.884 0.000 0.741 71 G HN 1.316 nan 8.290 nan 0.000 0.508 72 T N -2.160 112.182 114.554 -0.354 0.000 2.916 72 T HA 0.750 5.101 4.350 0.002 0.000 0.292 72 T C 0.135 174.945 174.700 0.185 0.000 1.055 72 T CA -1.036 61.078 62.100 0.023 0.000 1.009 72 T CB 2.295 71.189 68.868 0.044 0.000 1.118 72 T HN 0.504 nan 8.240 nan 0.000 0.497 73 I N 2.693 123.413 120.570 0.251 0.000 2.416 73 I HA 0.216 4.387 4.170 0.002 0.000 0.288 73 I C 1.691 177.928 176.117 0.200 0.000 1.051 73 I CA -0.465 60.945 61.300 0.183 0.000 1.375 73 I CB 1.585 39.619 38.000 0.057 0.000 1.407 73 I HN 1.030 nan 8.210 nan 0.000 0.516 74 T N 1.780 116.442 114.554 0.181 0.000 3.037 74 T HA 0.431 4.782 4.350 0.002 0.000 0.251 74 T C 0.445 175.235 174.700 0.151 0.000 1.079 74 T CA -0.028 62.171 62.100 0.165 0.000 1.067 74 T CB 0.388 69.338 68.868 0.137 0.000 0.948 74 T HN 0.610 nan 8.240 nan 0.000 0.496 75 A N 0.576 123.493 122.820 0.162 0.000 2.429 75 A HA 0.713 5.034 4.320 0.002 0.000 0.289 75 A C -0.502 177.216 177.584 0.224 0.000 1.043 75 A CA -0.536 51.607 52.037 0.176 0.000 0.722 75 A CB 1.681 20.759 19.000 0.129 0.000 1.243 75 A HN 0.272 nan 8.150 nan 0.000 0.415 76 T N 3.014 117.718 114.554 0.250 0.000 3.087 76 T HA 0.658 5.009 4.350 0.002 0.000 0.351 76 T C -2.852 171.989 174.700 0.235 0.000 1.520 76 T CA -0.601 61.673 62.100 0.289 0.000 1.111 76 T CB 1.110 70.241 68.868 0.438 0.000 1.353 76 T HN 0.740 nan 8.240 nan 0.000 0.481 80 G N -0.052 108.778 108.800 0.050 0.000 2.253 80 G HA2 -0.346 3.615 3.960 0.002 0.000 0.251 80 G HA3 -0.346 3.615 3.960 0.002 0.000 0.251 80 G C 0.802 175.608 174.900 -0.158 0.000 0.998 80 G CA 1.177 46.208 45.100 -0.115 0.000 0.621 80 G HN 1.205 nan 8.290 nan 0.000 0.524 81 W N 0.860 122.219 121.300 0.097 0.000 2.494 81 W HA 0.350 5.011 4.660 0.002 0.000 0.286 81 W C 1.722 178.338 176.519 0.163 0.000 1.218 81 W CA 0.487 57.899 57.345 0.112 0.000 1.313 81 W CB 0.170 29.748 29.460 0.197 0.000 1.105 81 W HN 0.273 nan 8.180 nan 0.000 0.561 82 R N 0.993 121.707 120.500 0.357 0.000 2.522 82 R HA -0.077 4.264 4.340 0.002 0.000 0.284 82 R C 0.461 176.955 176.300 0.323 0.000 1.032 82 R CA 0.749 57.029 56.100 0.300 0.000 1.049 82 R CB -0.145 30.297 30.300 0.237 0.000 0.956 82 R HN 0.295 nan 8.270 nan 0.000 0.422 83 H N 1.506 120.676 119.070 0.167 0.000 3.631 83 H HA -0.309 4.248 4.556 0.001 0.000 0.202 83 H C -1.288 174.104 175.328 0.106 0.000 1.029 83 H CA 1.378 57.495 56.048 0.114 0.000 1.208 83 H CB -1.886 27.921 29.762 0.075 0.000 1.124 83 H HN 0.675 nan 8.280 nan 0.000 0.329 84 Y N 2.613 122.920 120.300 0.011 0.000 2.610 84 Y HA 0.231 4.782 4.550 0.002 0.000 0.332 84 Y C -1.757 174.106 175.900 -0.062 0.000 1.201 84 Y CA -1.304 56.748 58.100 -0.081 0.000 1.465 84 Y CB 0.843 39.219 38.460 -0.139 0.000 1.283 84 Y HN 0.100 nan 8.280 nan 0.000 0.563 85 P HA -0.025 nan 4.420 nan 0.000 0.230 85 P C 0.532 177.794 177.300 -0.063 0.000 1.791 85 P CA 0.522 63.412 63.100 -0.350 0.000 1.020 85 P CB -0.722 30.726 31.700 -0.419 0.000 1.977 86 F N 2.150 122.142 119.950 0.069 0.000 2.031 86 F HA -0.241 4.286 4.527 0.001 0.000 0.295 86 F C 1.919 177.795 175.800 0.126 0.000 1.133 86 F CA 0.681 58.867 58.000 0.311 0.000 1.188 86 F CB -0.186 39.050 39.000 0.393 0.000 0.974 86 F HN 0.022 nan 8.300 nan 0.000 0.473 87 L N 1.309 122.505 121.223 -0.044 0.000 2.013 87 L HA -0.279 4.062 4.340 0.002 0.000 0.212 87 L C 2.337 179.165 176.870 -0.071 0.000 1.073 87 L CA 2.085 56.787 54.840 -0.230 0.000 0.753 87 L CB -1.135 40.555 42.059 -0.614 0.000 0.890 87 L HN 0.297 nan 8.230 nan 0.000 0.432 88 Q N -1.168 118.585 119.800 -0.078 0.000 2.119 88 Q HA -0.138 4.203 4.340 0.002 0.000 0.201 88 Q C 2.048 178.055 176.000 0.013 0.000 0.972 88 Q CA 2.289 58.065 55.803 -0.046 0.000 0.847 88 Q CB -0.396 28.293 28.738 -0.081 0.000 0.903 88 Q HN 0.570 nan 8.270 nan 0.000 0.433 89 T N -0.234 114.355 114.554 0.058 0.000 2.746 89 T HA -0.038 4.313 4.350 0.002 0.000 0.267 89 T C 0.801 175.603 174.700 0.169 0.000 1.039 89 T CA 0.885 63.053 62.100 0.114 0.000 1.142 89 T CB -0.208 68.776 68.868 0.194 0.000 0.866 89 T HN 0.040 nan 8.240 nan 0.000 0.444 97 P HA 0.341 nan 4.420 nan 0.000 0.266 97 P C -1.075 176.231 177.300 0.010 0.000 1.195 97 P CA -0.125 62.980 63.100 0.008 0.000 0.768 97 P CB 0.742 32.443 31.700 0.000 0.000 0.838 98 V N 2.687 122.617 119.914 0.026 0.000 2.482 98 V HA 0.556 4.677 4.120 0.002 0.000 0.295 98 V C 0.648 176.777 176.094 0.058 0.000 1.026 98 V CA -0.668 61.651 62.300 0.032 0.000 0.856 98 V CB 1.673 33.516 31.823 0.032 0.000 1.001 98 V HN 0.747 nan 8.190 nan 0.000 0.424 99 G N 2.612 111.446 108.800 0.057 0.000 2.476 99 G HA2 0.656 4.617 3.960 0.002 0.000 0.286 99 G HA3 0.656 4.617 3.960 0.002 0.000 0.286 99 G C -1.430 173.539 174.900 0.115 0.000 1.177 99 G CA -0.237 44.917 45.100 0.089 0.000 0.870 99 G HN 0.545 nan 8.290 nan 0.000 0.528 100 F N 0.103 120.022 119.950 -0.051 0.000 2.608 100 F HA 0.677 5.205 4.527 0.002 0.000 0.309 100 F C -0.216 175.540 175.800 -0.073 0.000 1.103 100 F CA -0.463 57.453 58.000 -0.141 0.000 0.954 100 F CB 2.343 41.162 39.000 -0.302 0.000 1.267 100 F HN 0.706 nan 8.300 nan 0.000 0.444 101 S N 1.179 116.387 115.700 -0.820 0.000 2.655 101 S HA 0.496 4.967 4.470 0.002 0.000 0.266 101 S C -1.097 173.063 174.600 -0.734 0.000 1.149 101 S CA -0.269 57.600 58.200 -0.551 0.000 0.818 101 S CB 1.117 64.160 63.200 -0.262 0.000 1.130 101 S HN 0.961 nan 8.310 nan 0.000 0.476 102 T N 0.491 114.749 114.554 -0.493 0.000 2.860 102 T HA 0.247 4.598 4.350 0.002 0.000 0.299 102 T C 0.972 175.472 174.700 -0.333 0.000 1.045 102 T CA 0.471 62.301 62.100 -0.451 0.000 1.071 102 T CB 0.187 68.775 68.868 -0.467 0.000 0.985 102 T HN 0.664 nan 8.240 nan 0.000 0.537 103 D N 1.191 121.434 120.400 -0.263 0.000 2.117 103 D HA -0.187 4.454 4.640 0.002 0.000 0.197 103 D C 2.138 178.325 176.300 -0.189 0.000 0.987 103 D CA 1.694 55.572 54.000 -0.203 0.000 0.829 103 D CB -1.188 39.529 40.800 -0.139 0.000 0.961 103 D HN 0.536 nan 8.370 nan 0.000 0.460 104 V N -1.316 118.509 119.914 -0.149 0.000 2.548 104 V HA -0.132 3.989 4.120 0.002 0.000 0.249 104 V C 1.882 177.888 176.094 -0.147 0.000 1.055 104 V CA 1.468 63.704 62.300 -0.107 0.000 1.065 104 V CB -0.900 30.931 31.823 0.014 0.000 0.681 104 V HN -0.079 nan 8.190 nan 0.000 0.462 105 N N 1.803 120.408 118.700 -0.159 0.000 2.104 105 N HA -0.079 4.662 4.740 0.002 0.000 0.190 105 N C 1.979 177.388 175.510 -0.167 0.000 1.024 105 N CA 2.101 55.062 53.050 -0.148 0.000 0.853 105 N CB -0.756 37.639 38.487 -0.153 0.000 1.008 105 N HN 0.626 nan 8.380 nan 0.000 0.424 106 A N 0.767 123.470 122.820 -0.194 0.000 1.908 106 A HA -0.046 4.275 4.320 0.002 0.000 0.218 106 A C 2.338 179.795 177.584 -0.212 0.000 1.181 106 A CA 2.132 54.064 52.037 -0.175 0.000 0.627 106 A CB -0.989 17.906 19.000 -0.175 0.000 0.818 106 A HN 0.330 nan 8.150 nan 0.000 0.445 107 A N -0.239 122.369 122.820 -0.354 0.000 1.902 107 A HA 0.167 4.488 4.320 0.002 0.000 0.217 107 A C 2.522 179.799 177.584 -0.512 0.000 1.181 107 A CA 2.111 53.768 52.037 -0.633 0.000 0.623 107 A CB -1.061 17.144 19.000 -1.326 0.000 0.818 107 A HN 1.106 nan 8.150 nan 0.000 0.443 108 A N -0.193 122.432 122.820 -0.324 0.000 1.908 108 A HA -0.103 4.218 4.320 0.002 0.000 0.218 108 A C 2.181 179.756 177.584 -0.016 0.000 1.181 108 A CA 1.614 53.611 52.037 -0.065 0.000 0.627 108 A CB -0.654 18.330 19.000 -0.027 0.000 0.818 108 A HN 0.481 nan 8.150 nan 0.000 0.445 109 L N -0.788 120.405 121.223 -0.051 0.000 2.046 109 L HA -0.132 4.209 4.340 0.002 0.000 0.208 109 L C 2.853 179.737 176.870 0.023 0.000 1.077 109 L CA 1.071 55.920 54.840 0.016 0.000 0.747 109 L CB -0.802 41.250 42.059 -0.011 0.000 0.896 109 L HN 0.504 nan 8.230 nan 0.000 0.432 110 G N -0.628 108.172 108.800 0.000 0.000 2.446 110 G HA2 -0.229 3.732 3.960 0.002 0.000 0.217 110 G HA3 -0.229 3.732 3.960 0.002 0.000 0.217 110 G C 1.472 176.417 174.900 0.074 0.000 1.168 110 G CA 0.428 45.574 45.100 0.077 0.000 0.771 110 G HN 0.267 nan 8.290 nan 0.000 0.551 111 E N -0.161 120.080 120.200 0.069 0.000 2.208 111 E HA -0.032 4.319 4.350 0.002 0.000 0.193 111 E C 2.023 178.676 176.600 0.088 0.000 0.988 111 E CA 0.214 56.681 56.400 0.112 0.000 0.828 111 E CB -0.236 29.579 29.700 0.191 0.000 0.763 111 E HN 0.482 nan 8.360 nan 0.000 0.478 112 F N 1.062 120.966 119.950 -0.077 0.000 2.163 112 F HA -0.073 4.454 4.527 0.001 0.000 0.297 112 F C 1.972 177.651 175.800 -0.202 0.000 1.094 112 F CA 1.080 59.017 58.000 -0.104 0.000 1.290 112 F CB -0.052 38.890 39.000 -0.096 0.000 1.017 112 F HN -0.099 nan 8.300 nan 0.000 0.483 113 L N -1.781 119.169 121.223 -0.455 0.000 2.249 113 L HA -0.017 4.324 4.340 0.002 0.000 0.207 113 L C 1.057 177.420 176.870 -0.845 0.000 1.090 113 L CA 0.633 54.944 54.840 -0.882 0.000 0.802 113 L CB -0.272 41.016 42.059 -1.286 0.000 0.947 113 L HN 0.059 nan 8.230 nan 0.000 0.453 114 F N -1.253 118.663 119.950 -0.056 0.000 2.798 114 F HA 0.401 4.929 4.527 0.001 0.000 0.328 114 F C 1.082 176.867 175.800 -0.024 0.000 1.098 114 F CA -0.393 57.581 58.000 -0.043 0.000 1.172 114 F CB -0.090 38.891 39.000 -0.031 0.000 1.072 114 F HN -0.132 nan 8.300 nan 0.000 0.555 115 G N -0.417 108.435 108.800 0.088 0.000 3.264 115 G HA2 0.230 4.191 3.960 0.002 0.000 0.168 115 G HA3 0.230 4.191 3.960 0.002 0.000 0.168 115 G C 0.599 175.527 174.900 0.047 0.000 1.145 115 G CA -0.180 44.971 45.100 0.085 0.000 0.855 115 G HN -0.120 nan 8.290 nan 0.000 0.629 116 E N 0.144 120.383 120.200 0.065 0.000 2.338 116 E HA 0.095 4.446 4.350 0.002 0.000 0.197 116 E C 1.315 177.943 176.600 0.047 0.000 1.007 116 E CA 0.682 57.113 56.400 0.052 0.000 0.849 116 E CB 0.032 29.768 29.700 0.060 0.000 0.774 116 E HN 0.409 nan 8.360 nan 0.000 0.506 120 L N 1.283 122.470 121.223 -0.060 0.000 2.469 120 L HA 0.477 4.818 4.340 0.002 0.000 0.253 120 L C 0.899 177.884 176.870 0.192 0.000 1.143 120 L CA -0.313 54.567 54.840 0.066 0.000 0.804 120 L CB 0.972 43.103 42.059 0.120 0.000 1.214 120 L HN 0.219 nan 8.230 nan 0.000 0.476 121 D N -2.044 118.495 120.400 0.233 0.000 2.431 121 D HA 0.083 4.724 4.640 0.002 0.000 0.213 121 D C 0.095 176.515 176.300 0.200 0.000 1.130 121 D CA -0.115 54.068 54.000 0.305 0.000 0.834 121 D CB 0.660 41.551 40.800 0.152 0.000 0.985 121 D HN 0.292 nan 8.370 nan 0.000 0.504 122 S N -0.518 115.301 115.700 0.199 0.000 2.533 122 S HA 0.737 5.207 4.470 0.002 0.000 0.271 122 S C -0.988 173.675 174.600 0.106 0.000 1.143 122 S CA -0.387 57.849 58.200 0.060 0.000 0.891 122 S CB 1.012 64.239 63.200 0.045 0.000 1.105 122 S HN 0.718 nan 8.310 nan 0.000 0.468 123 C N 2.612 121.930 119.300 0.029 0.000 3.275 123 C HA 0.872 5.333 4.460 0.002 0.000 0.340 123 C C -2.064 172.932 174.990 0.011 0.000 1.366 123 C CA -0.901 58.152 59.018 0.059 0.000 1.227 123 C CB 0.299 28.120 27.740 0.136 0.000 1.512 123 C HN 1.082 nan 8.230 nan 0.000 0.461 124 L N 1.533 122.767 121.223 0.018 0.000 2.438 124 L HA 0.702 5.043 4.340 0.002 0.000 0.270 124 L C -1.436 175.458 176.870 0.040 0.000 0.972 124 L CA -0.371 54.469 54.840 -0.001 0.000 0.831 124 L CB 1.619 43.652 42.059 -0.043 0.000 1.273 124 L HN 0.919 nan 8.230 nan 0.000 0.405 125 Y N 5.530 125.805 120.300 -0.043 0.000 2.335 125 Y HA 0.763 5.314 4.550 0.002 0.000 0.338 125 Y C -0.932 174.953 175.900 -0.025 0.000 0.977 125 Y CA -0.592 57.498 58.100 -0.017 0.000 1.114 125 Y CB 1.248 39.701 38.460 -0.012 0.000 1.182 125 Y HN 0.572 nan 8.280 nan 0.000 0.463 126 I N 5.300 125.664 120.570 -0.343 0.000 2.465 126 I HA 0.290 4.461 4.170 0.002 0.000 0.291 126 I C -0.293 175.679 176.117 -0.242 0.000 1.014 126 I CA -0.691 60.523 61.300 -0.143 0.000 1.093 126 I CB 2.260 40.241 38.000 -0.033 0.000 1.267 126 I HN 0.535 nan 8.210 nan 0.000 0.431 127 T N 6.881 121.434 114.554 -0.001 0.000 2.859 127 T HA 0.687 5.038 4.350 0.002 0.000 0.281 127 T C -0.593 174.089 174.700 -0.031 0.000 1.005 127 T CA -0.388 61.725 62.100 0.022 0.000 1.025 127 T CB 0.589 69.548 68.868 0.151 0.000 0.977 127 T HN 0.357 nan 8.240 nan 0.000 0.458 128 I N 4.544 125.087 120.570 -0.043 0.000 2.466 128 I HA 0.542 4.713 4.170 0.002 0.000 0.279 128 I C 0.694 176.789 176.117 -0.036 0.000 1.033 128 I CA -0.508 60.750 61.300 -0.071 0.000 1.123 128 I CB 1.217 39.177 38.000 -0.066 0.000 1.237 128 I HN 0.841 nan 8.210 nan 0.000 0.460 129 G N 2.766 111.541 108.800 -0.042 0.000 3.321 129 G HA2 0.120 4.081 3.960 0.002 0.000 0.169 129 G HA3 0.120 4.081 3.960 0.002 0.000 0.169 129 G C 0.573 175.455 174.900 -0.029 0.000 1.153 129 G CA 0.165 45.253 45.100 -0.021 0.000 1.007 129 G HN 0.278 nan 8.290 nan 0.000 0.668 130 T N 0.572 115.108 114.554 -0.030 0.000 2.788 130 T HA 0.198 4.549 4.350 0.002 0.000 0.268 130 T C 1.139 175.820 174.700 -0.031 0.000 1.044 130 T CA 1.708 63.789 62.100 -0.030 0.000 1.139 130 T CB -0.394 68.447 68.868 -0.044 0.000 0.867 130 T HN 0.733 nan 8.240 nan 0.000 0.454 131 G N -0.486 108.291 108.800 -0.037 0.000 3.042 131 G HA2 0.706 4.667 3.960 0.002 0.000 0.278 131 G HA3 0.706 4.667 3.960 0.002 0.000 0.278 131 G C -1.395 173.443 174.900 -0.104 0.000 1.371 131 G CA -0.883 44.188 45.100 -0.049 0.000 1.009 131 G HN 0.296 nan 8.290 nan 0.000 0.523 132 I N 0.374 120.845 120.570 -0.166 0.000 2.436 132 I HA 0.639 4.810 4.170 0.002 0.000 0.289 132 I C 0.369 176.432 176.117 -0.090 0.000 1.010 132 I CA -0.535 60.639 61.300 -0.209 0.000 1.098 132 I CB 2.101 39.802 38.000 -0.500 0.000 1.266 132 I HN 0.689 nan 8.210 nan 0.000 0.434 133 G N 3.957 112.744 108.800 -0.022 0.000 2.690 133 G HA2 0.862 4.823 3.960 0.002 0.000 0.291 133 G HA3 0.862 4.823 3.960 0.002 0.000 0.291 133 G C -2.012 172.911 174.900 0.040 0.000 1.403 133 G CA -0.628 44.491 45.100 0.032 0.000 0.864 133 G HN 0.788 nan 8.290 nan 0.000 0.480 134 A N -0.957 121.879 122.820 0.026 0.000 2.549 134 A HA 0.944 5.265 4.320 0.002 0.000 0.297 134 A C -0.214 177.370 177.584 0.001 0.000 1.061 134 A CA -0.040 52.002 52.037 0.008 0.000 0.690 134 A CB 1.861 20.788 19.000 -0.123 0.000 1.287 134 A HN 1.944 nan 8.150 nan 0.000 0.402 135 G N -0.300 108.516 108.800 0.027 0.000 2.482 135 G HA2 0.807 4.767 3.960 0.002 0.000 0.317 135 G HA3 0.807 4.767 3.960 0.002 0.000 0.317 135 G C -0.565 174.322 174.900 -0.023 0.000 1.241 135 G CA 0.087 45.179 45.100 -0.014 0.000 0.967 135 G HN 1.750 nan 8.290 nan 0.000 0.482 136 A N 1.603 124.389 122.820 -0.057 0.000 2.386 136 A HA 0.787 5.108 4.320 0.002 0.000 0.311 136 A C -0.768 176.743 177.584 -0.122 0.000 1.068 136 A CA -0.617 51.375 52.037 -0.075 0.000 0.743 136 A CB 1.303 20.260 19.000 -0.073 0.000 1.258 136 A HN 0.563 nan 8.150 nan 0.000 0.429 137 I N 2.318 122.783 120.570 -0.175 0.000 2.404 137 I HA 0.453 4.624 4.170 0.002 0.000 0.293 137 I C -0.763 175.225 176.117 -0.216 0.000 0.992 137 I CA -0.524 60.591 61.300 -0.309 0.000 1.149 137 I CB 1.426 39.030 38.000 -0.661 0.000 1.315 137 I HN 0.295 nan 8.210 nan 0.000 0.446 138 V N 5.940 125.746 119.914 -0.180 0.000 2.483 138 V HA 0.312 4.433 4.120 0.002 0.000 0.297 138 V C 0.043 176.081 176.094 -0.093 0.000 1.027 138 V CA -0.593 61.647 62.300 -0.100 0.000 0.855 138 V CB 1.586 33.371 31.823 -0.063 0.000 0.995 138 V HN 0.802 nan 8.190 nan 0.000 0.424 139 E N 3.601 123.771 120.200 -0.051 0.000 2.328 139 E HA -0.275 4.076 4.350 0.002 0.000 0.233 139 E C 1.249 177.832 176.600 -0.028 0.000 1.219 139 E CA 1.114 57.504 56.400 -0.017 0.000 0.717 139 E CB -1.410 28.284 29.700 -0.010 0.000 1.210 139 E HN 1.658 nan 8.360 nan 0.000 0.381 140 G N -0.106 108.642 108.800 -0.086 0.000 2.162 140 G HA2 -0.386 3.575 3.960 0.002 0.000 0.260 140 G HA3 -0.386 3.575 3.960 0.002 0.000 0.260 140 G C 0.249 175.028 174.900 -0.203 0.000 0.976 140 G CA 0.720 45.758 45.100 -0.102 0.000 0.655 140 G HN 0.463 nan 8.290 nan 0.000 0.533 141 R N -0.519 119.852 120.500 -0.214 0.000 2.686 141 R HA 0.668 5.009 4.340 0.002 0.000 0.283 141 R C 0.325 176.516 176.300 -0.182 0.000 0.978 141 R CA -1.096 54.910 56.100 -0.158 0.000 0.897 141 R CB 0.827 31.079 30.300 -0.079 0.000 1.192 141 R HN 0.124 nan 8.270 nan 0.000 0.457 142 L N 3.644 124.778 121.223 -0.149 0.000 2.514 142 L HA 0.030 4.370 4.340 0.002 0.000 0.280 142 L C 0.193 177.017 176.870 -0.076 0.000 1.223 142 L CA -0.148 54.619 54.840 -0.121 0.000 0.864 142 L CB 0.254 42.262 42.059 -0.084 0.000 1.118 142 L HN 0.494 nan 8.230 nan 0.000 0.494 143 L N 4.194 125.377 121.223 -0.066 0.000 2.369 143 L HA 0.197 4.538 4.340 0.002 0.000 0.279 143 L C -0.264 176.603 176.870 -0.005 0.000 1.108 143 L CA 0.416 55.233 54.840 -0.038 0.000 0.852 143 L CB 0.591 42.627 42.059 -0.039 0.000 1.169 143 L HN 0.618 nan 8.230 nan 0.000 0.452 144 Q N 3.765 123.567 119.800 0.003 0.000 2.650 144 Q HA 0.572 4.913 4.340 0.002 0.000 0.239 144 Q C -0.339 175.668 176.000 0.011 0.000 0.893 144 Q CA 0.127 55.947 55.803 0.027 0.000 0.755 144 Q CB 1.246 30.009 28.738 0.042 0.000 1.349 144 Q HN 0.793 nan 8.270 nan 0.000 0.461 145 G N 1.403 110.206 108.800 0.005 0.000 3.137 145 G HA2 0.130 4.091 3.960 0.002 0.000 0.163 145 G HA3 0.130 4.091 3.960 0.002 0.000 0.163 145 G C 0.458 175.353 174.900 -0.008 0.000 1.602 145 G CA -0.021 45.077 45.100 -0.005 0.000 1.067 145 G HN 0.582 nan 8.290 nan 0.000 0.568 146 L N -0.264 120.949 121.223 -0.016 0.000 2.079 146 L HA 0.167 4.508 4.340 0.002 0.000 0.210 146 L C 1.163 178.012 176.870 -0.035 0.000 1.081 146 L CA 2.119 56.947 54.840 -0.020 0.000 0.752 146 L CB -0.273 41.773 42.059 -0.022 0.000 0.896 146 L HN 0.439 nan 8.230 nan 0.000 0.433 147 S N -2.732 112.930 115.700 -0.063 0.000 2.618 147 S HA 0.449 4.920 4.470 0.002 0.000 0.277 147 S C -0.833 173.702 174.600 -0.110 0.000 1.138 147 S CA -0.580 57.536 58.200 -0.140 0.000 0.844 147 S CB 0.611 63.660 63.200 -0.252 0.000 1.127 147 S HN 0.576 nan 8.310 nan 0.000 0.474 148 H N 0.397 119.483 119.070 0.026 0.000 2.836 148 H HA 0.478 5.035 4.556 0.001 0.000 0.368 148 H C -2.705 172.624 175.328 0.002 0.000 1.164 148 H CA -1.013 55.041 56.048 0.010 0.000 1.425 148 H CB -1.092 28.675 29.762 0.009 0.000 1.414 148 H HN 0.288 nan 8.280 nan 0.000 0.614 149 P HA 0.094 nan 4.420 nan 0.000 0.269 149 P C -0.238 177.168 177.300 0.177 0.000 1.215 149 P CA 0.106 63.256 63.100 0.084 0.000 0.780 149 P CB 0.737 32.456 31.700 0.033 0.000 0.898 153 H N 1.090 120.184 119.070 0.040 0.000 2.542 153 H HA 0.275 4.832 4.556 0.002 0.000 0.283 153 H C 1.272 176.409 175.328 -0.319 0.000 1.059 153 H CA -0.089 55.882 56.048 -0.128 0.000 1.162 153 H CB 0.792 30.493 29.762 -0.100 0.000 1.539 153 H HN 0.541 nan 8.280 nan 0.000 0.543 154 I N -1.582 118.952 120.570 -0.060 0.000 2.754 154 I HA 0.054 4.225 4.170 0.002 0.000 0.285 154 I C -0.278 175.710 176.117 -0.216 0.000 1.166 154 I CA -0.442 60.793 61.300 -0.109 0.000 1.417 154 I CB 0.349 38.364 38.000 0.024 0.000 1.382 154 I HN -0.223 nan 8.210 nan 0.000 0.588 155 Y N 5.804 126.071 120.300 -0.055 0.000 2.442 155 Y HA 0.450 5.001 4.550 0.001 0.000 0.330 155 Y C 0.662 176.509 175.900 -0.088 0.000 1.129 155 Y CA -0.230 57.834 58.100 -0.060 0.000 1.365 155 Y CB 0.472 38.900 38.460 -0.053 0.000 1.233 155 Y HN 0.489 nan 8.280 nan 0.000 0.529 156 I N 0.105 120.723 120.570 0.080 0.000 3.206 156 I HA 0.684 4.855 4.170 0.002 0.000 0.313 156 I C -0.659 175.480 176.117 0.036 0.000 1.103 156 I CA -1.741 59.542 61.300 -0.028 0.000 0.985 156 I CB 2.079 39.986 38.000 -0.156 0.000 1.240 156 I HN 0.299 nan 8.210 nan 0.000 0.464 157 R N 1.896 122.409 120.500 0.022 0.000 2.340 157 R HA 0.386 4.727 4.340 0.002 0.000 0.300 157 R C -0.502 175.936 176.300 0.230 0.000 1.069 157 R CA -0.626 55.524 56.100 0.083 0.000 0.984 157 R CB 0.740 31.073 30.300 0.056 0.000 1.003 157 R HN 0.533 nan 8.270 nan 0.000 0.459 158 R N 1.603 122.230 120.500 0.212 0.000 2.679 158 R HA -0.024 4.317 4.340 0.002 0.000 0.268 158 R C 0.502 177.044 176.300 0.404 0.000 1.044 158 R CA -0.155 56.150 56.100 0.342 0.000 1.105 158 R CB 0.283 30.696 30.300 0.187 0.000 0.989 158 R HN 0.488 nan 8.270 nan 0.000 0.447 159 H N 4.741 124.063 119.070 0.419 0.000 2.764 159 H HA 0.034 4.590 4.556 0.001 0.000 0.341 159 H C -1.514 173.851 175.328 0.062 0.000 1.072 159 H CA -1.788 54.334 56.048 0.122 0.000 1.444 159 H CB 1.353 31.058 29.762 -0.094 0.000 1.458 159 H HN 0.415 nan 8.280 nan 0.000 0.572 160 P HA -0.081 nan 4.420 nan 0.000 0.223 160 P C 0.385 177.779 177.300 0.156 0.000 1.151 160 P CA 0.854 63.986 63.100 0.054 0.000 0.787 160 P CB 0.518 32.188 31.700 -0.050 0.000 0.788 161 D N -0.741 119.872 120.400 0.355 0.000 2.339 161 D HA -0.007 4.634 4.640 0.002 0.000 0.217 161 D C 0.307 176.639 176.300 0.053 0.000 1.050 161 D CA 0.500 54.593 54.000 0.155 0.000 0.856 161 D CB -0.173 40.689 40.800 0.103 0.000 0.922 161 D HN 0.166 nan 8.370 nan 0.000 0.518 162 D N 0.466 120.927 120.400 0.102 0.000 2.295 162 D HA 0.051 4.692 4.640 0.002 0.000 0.248 162 D C 0.787 177.117 176.300 0.050 0.000 1.154 162 D CA -0.303 53.724 54.000 0.045 0.000 0.857 162 D CB 1.749 42.660 40.800 0.184 0.000 1.117 162 D HN -0.262 nan 8.370 nan 0.000 0.468 163 V N 4.525 124.433 119.914 -0.008 0.000 3.621 163 V HA 0.022 4.143 4.120 0.002 0.000 0.285 163 V C 0.131 176.239 176.094 0.024 0.000 1.346 163 V CA -0.215 62.084 62.300 -0.002 0.000 1.104 163 V CB -0.930 30.874 31.823 -0.032 0.000 0.913 163 V HN 0.540 nan 8.190 nan 0.000 0.432 164 Y N 2.396 122.630 120.300 -0.109 0.000 2.442 164 Y HA 0.098 4.649 4.550 0.001 0.000 0.330 164 Y C 1.790 177.658 175.900 -0.054 0.000 1.129 164 Y CA -0.690 57.344 58.100 -0.110 0.000 1.365 164 Y CB 0.930 39.293 38.460 -0.160 0.000 1.233 164 Y HN 0.338 nan 8.280 nan 0.000 0.529 165 Q N 4.392 123.790 119.800 -0.670 0.000 2.245 165 Q HA 0.245 4.586 4.340 0.002 0.000 0.201 165 Q C 0.807 176.446 176.000 -0.600 0.000 0.955 165 Q CA 0.924 56.430 55.803 -0.495 0.000 0.870 165 Q CB -0.183 28.351 28.738 -0.340 0.000 0.945 165 Q HN 0.988 nan 8.270 nan 0.000 0.461 169 P HA -0.000 nan 4.420 nan 0.000 0.221 169 P C 0.720 177.906 177.300 -0.192 0.000 1.150 169 P CA 1.371 64.419 63.100 -0.088 0.000 0.800 169 P CB 0.069 31.682 31.700 -0.145 0.000 0.787 170 Y N -1.757 118.426 120.300 -0.194 0.000 2.269 170 Y HA -0.038 4.513 4.550 0.001 0.000 0.294 170 Y C 2.010 177.675 175.900 -0.391 0.000 1.120 170 Y CA 1.454 59.313 58.100 -0.401 0.000 1.159 170 Y CB -0.457 37.527 38.460 -0.793 0.000 1.024 170 Y HN 0.153 nan 8.280 nan 0.000 0.532 171 H N -2.578 116.626 119.070 0.224 0.000 3.046 171 H HA 0.341 4.898 4.556 0.001 0.000 0.262 171 H C 1.809 177.231 175.328 0.157 0.000 1.044 171 H CA 0.179 56.334 56.048 0.179 0.000 1.209 171 H CB 0.781 30.573 29.762 0.050 0.000 1.507 171 H HN 0.345 nan 8.280 nan 0.000 0.507 172 G N 2.120 111.021 108.800 0.169 0.000 4.610 172 G HA2 -0.416 3.545 3.960 0.002 0.000 0.323 172 G HA3 -0.416 3.545 3.960 0.002 0.000 0.323 172 G C 0.531 175.468 174.900 0.062 0.000 1.377 172 G CA 0.763 45.906 45.100 0.072 0.000 1.023 172 G HN 0.534 nan 8.290 nan 0.000 0.755 173 D N 1.875 122.347 120.400 0.119 0.000 2.895 173 D HA 0.407 5.048 4.640 0.002 0.000 0.258 173 D C 1.287 177.662 176.300 0.126 0.000 1.311 173 D CA 0.300 54.343 54.000 0.072 0.000 0.843 173 D CB -1.104 39.711 40.800 0.026 0.000 1.055 173 D HN 0.969 nan 8.370 nan 0.000 0.486 174 C N -2.477 116.832 119.300 0.016 0.000 2.640 174 C HA 0.389 4.850 4.460 0.002 0.000 0.330 174 C C 1.990 176.944 174.990 -0.059 0.000 1.416 174 C CA -0.985 57.911 59.018 -0.203 0.000 2.396 174 C CB -0.442 27.095 27.740 -0.339 0.000 2.330 174 C HN 0.306 nan 8.230 nan 0.000 0.704 175 F N 1.430 121.237 119.950 -0.239 0.000 2.065 175 F HA -0.132 4.395 4.527 0.001 0.000 0.298 175 F C 2.429 178.122 175.800 -0.179 0.000 1.112 175 F CA 2.474 60.352 58.000 -0.203 0.000 1.212 175 F CB -0.980 37.932 39.000 -0.148 0.000 0.975 175 F HN 0.906 nan 8.300 nan 0.000 0.476 176 E N -0.396 119.596 120.200 -0.346 0.000 2.085 176 E HA -0.179 4.172 4.350 0.002 0.000 0.194 176 E C 2.455 178.950 176.600 -0.175 0.000 0.994 176 E CA 1.303 57.463 56.400 -0.399 0.000 0.801 176 E CB -0.849 28.561 29.700 -0.482 0.000 0.743 176 E HN 0.516 nan 8.360 nan 0.000 0.453 177 G N 0.599 109.348 108.800 -0.084 0.000 2.448 177 G HA2 -0.197 3.764 3.960 0.002 0.000 0.219 177 G HA3 -0.197 3.764 3.960 0.002 0.000 0.219 177 G C 1.474 176.399 174.900 0.042 0.000 1.127 177 G CA 0.603 45.707 45.100 0.006 0.000 0.766 177 G HN 0.229 nan 8.290 nan 0.000 0.552 178 L N -0.682 120.514 121.223 -0.045 0.000 2.408 178 L HA 0.357 4.697 4.340 0.002 0.000 0.215 178 L C 2.414 179.288 176.870 0.008 0.000 1.081 178 L CA 0.762 55.557 54.840 -0.075 0.000 0.840 178 L CB 0.342 42.098 42.059 -0.506 0.000 1.002 178 L HN 0.265 nan 8.230 nan 0.000 0.468 179 A N -1.027 121.779 122.820 -0.024 0.000 2.600 179 A HA 0.237 4.558 4.320 0.002 0.000 0.252 179 A C 0.885 178.435 177.584 -0.057 0.000 1.200 179 A CA -0.004 52.055 52.037 0.037 0.000 0.981 179 A CB 0.116 19.216 19.000 0.166 0.000 1.207 179 A HN 0.243 nan 8.150 nan 0.000 0.577 180 S N -0.904 114.737 115.700 -0.099 0.000 2.608 180 S HA 0.440 4.911 4.470 0.002 0.000 0.261 180 S C 1.506 176.100 174.600 -0.009 0.000 1.314 180 S CA 0.226 58.374 58.200 -0.087 0.000 0.992 180 S CB 0.864 64.014 63.200 -0.083 0.000 0.935 180 S HN 0.791 nan 8.310 nan 0.000 0.564 181 G N 1.352 110.154 108.800 0.003 0.000 2.529 181 G HA2 -0.155 3.806 3.960 0.002 0.000 0.219 181 G HA3 -0.155 3.806 3.960 0.002 0.000 0.219 181 G C -1.025 173.888 174.900 0.021 0.000 1.177 181 G CA 1.045 46.165 45.100 0.033 0.000 0.773 181 G HN 0.677 nan 8.290 nan 0.000 0.573 182 P HA 0.042 nan 4.420 nan 0.000 0.218 182 P C 2.073 179.367 177.300 -0.010 0.000 1.149 182 P CA 1.681 64.785 63.100 0.006 0.000 0.817 182 P CB -0.096 31.613 31.700 0.015 0.000 0.785 183 A N -0.614 122.207 122.820 0.002 0.000 1.898 183 A HA -0.149 4.172 4.320 0.002 0.000 0.216 183 A C 2.166 179.630 177.584 -0.200 0.000 1.181 183 A CA 1.234 53.254 52.037 -0.029 0.000 0.620 183 A CB -1.528 17.528 19.000 0.094 0.000 0.819 183 A HN 0.096 nan 8.150 nan 0.000 0.442 184 I N -0.566 119.973 120.570 -0.051 0.000 2.179 184 I HA -0.284 3.887 4.170 0.002 0.000 0.242 184 I C 2.591 178.720 176.117 0.020 0.000 1.088 184 I CA 1.946 63.264 61.300 0.031 0.000 1.357 184 I CB -0.348 37.688 38.000 0.060 0.000 1.051 184 I HN 0.553 nan 8.210 nan 0.000 0.409 185 E N 1.242 121.433 120.200 -0.015 0.000 2.051 185 E HA -0.253 4.098 4.350 0.002 0.000 0.192 185 E C 2.234 178.780 176.600 -0.090 0.000 0.991 185 E CA 1.470 57.862 56.400 -0.013 0.000 0.799 185 E CB -0.059 29.642 29.700 0.000 0.000 0.748 185 E HN 0.477 nan 8.360 nan 0.000 0.449 186 A N 1.349 124.054 122.820 -0.192 0.000 1.930 186 A HA -0.165 4.156 4.320 0.002 0.000 0.217 186 A C 2.209 179.503 177.584 -0.483 0.000 1.175 186 A CA 1.451 53.336 52.037 -0.254 0.000 0.627 186 A CB -0.540 18.356 19.000 -0.174 0.000 0.815 186 A HN 0.259 nan 8.150 nan 0.000 0.443 187 R N -1.627 118.373 120.500 -0.833 0.000 2.066 187 R HA -0.168 4.173 4.340 0.002 0.000 0.232 187 R C 1.663 177.591 176.300 -0.619 0.000 1.131 187 R CA 1.949 57.496 56.100 -0.922 0.000 0.955 187 R CB -0.290 29.351 30.300 -1.099 0.000 0.851 187 R HN 0.670 nan 8.270 nan 0.000 0.432 188 W N -0.062 121.092 121.300 -0.243 0.000 3.107 188 W HA 0.360 5.020 4.660 0.001 0.000 0.293 188 W C 0.734 177.181 176.519 -0.120 0.000 1.239 188 W CA 0.406 57.648 57.345 -0.172 0.000 1.653 188 W CB 0.615 29.956 29.460 -0.199 0.000 1.068 188 W HN 0.481 nan 8.180 nan 0.000 0.615 192 A N 1.545 124.431 122.820 0.110 0.000 1.908 192 A HA -0.103 4.217 4.320 0.002 0.000 0.218 192 A C 2.259 180.010 177.584 0.280 0.000 1.181 192 A CA 2.412 54.578 52.037 0.215 0.000 0.627 192 A CB -1.014 18.152 19.000 0.276 0.000 0.818 192 A HN 0.925 nan 8.150 nan 0.000 0.445 193 A N -0.167 122.746 122.820 0.156 0.000 1.978 193 A HA -0.181 4.140 4.320 0.002 0.000 0.220 193 A C 1.477 179.119 177.584 0.097 0.000 1.170 193 A CA 1.869 53.965 52.037 0.098 0.000 0.636 193 A CB -0.487 18.541 19.000 0.046 0.000 0.810 193 A HN 0.451 nan 8.150 nan 0.000 0.448 194 D N -0.798 119.657 120.400 0.092 0.000 2.349 194 D HA 0.126 4.767 4.640 0.002 0.000 0.224 194 D C 0.958 177.303 176.300 0.074 0.000 1.029 194 D CA 0.429 54.468 54.000 0.065 0.000 0.879 194 D CB 0.137 40.963 40.800 0.043 0.000 0.906 194 D HN 0.452 nan 8.370 nan 0.000 0.528 195 L N 0.416 121.721 121.223 0.137 0.000 2.769 195 L HA 0.065 4.406 4.340 0.002 0.000 0.240 195 L C 1.986 179.064 176.870 0.347 0.000 1.163 195 L CA -0.023 54.878 54.840 0.102 0.000 0.962 195 L CB 0.184 42.181 42.059 -0.103 0.000 1.258 195 L HN -0.089 nan 8.230 nan 0.000 0.513 196 S N -1.165 114.729 115.700 0.323 0.000 2.420 196 S HA -0.200 4.271 4.470 0.002 0.000 0.237 196 S C 1.194 175.921 174.600 0.211 0.000 1.023 196 S CA 1.453 59.786 58.200 0.221 0.000 0.991 196 S CB -0.184 63.012 63.200 -0.007 0.000 0.792 196 S HN 0.379 nan 8.310 nan 0.000 0.488 197 D N 0.700 121.191 120.400 0.151 0.000 2.349 197 D HA 0.257 4.898 4.640 0.002 0.000 0.214 197 D C -0.247 176.100 176.300 0.079 0.000 1.063 197 D CA 0.074 54.128 54.000 0.091 0.000 0.847 197 D CB 0.142 40.967 40.800 0.040 0.000 0.933 197 D HN 0.379 nan 8.370 nan 0.000 0.513 198 I N 1.461 122.079 120.570 0.079 0.000 2.310 198 I HA 0.220 4.391 4.170 0.002 0.000 0.287 198 I C 1.471 177.524 176.117 -0.106 0.000 1.073 198 I CA -0.573 60.666 61.300 -0.101 0.000 1.216 198 I CB 0.622 38.432 38.000 -0.317 0.000 1.415 198 I HN -0.197 nan 8.210 nan 0.000 0.480 199 A N 6.066 128.880 122.820 -0.009 0.000 1.940 199 A HA -0.219 4.102 4.320 0.002 0.000 0.219 199 A C 2.067 179.557 177.584 -0.157 0.000 1.176 199 A CA 1.740 53.821 52.037 0.073 0.000 0.631 199 A CB -0.379 18.686 19.000 0.107 0.000 0.814 199 A HN 0.800 nan 8.150 nan 0.000 0.446 200 Q N -0.507 119.125 119.800 -0.280 0.000 2.291 200 Q HA -0.075 4.266 4.340 0.002 0.000 0.206 200 Q C 1.621 177.305 176.000 -0.527 0.000 0.976 200 Q CA 1.646 57.250 55.803 -0.332 0.000 0.875 200 Q CB -0.624 27.982 28.738 -0.220 0.000 0.927 200 Q HN 0.316 nan 8.270 nan 0.000 0.450 201 V N 0.427 119.766 119.914 -0.958 0.000 2.295 201 V HA -0.226 3.895 4.120 0.002 0.000 0.246 201 V C 1.621 177.110 176.094 -1.008 0.000 1.049 201 V CA 2.107 63.609 62.300 -1.330 0.000 1.024 201 V CB -0.673 29.946 31.823 -2.006 0.000 0.648 201 V HN 0.523 nan 8.190 nan 0.000 0.447 202 W N -0.128 121.001 121.300 -0.285 0.000 2.576 202 W HA 0.066 4.727 4.660 0.002 0.000 0.270 202 W C 2.353 178.559 176.519 -0.523 0.000 1.255 202 W CA 0.302 57.505 57.345 -0.238 0.000 1.314 202 W CB -0.250 29.171 29.460 -0.065 0.000 1.101 202 W HN 0.194 nan 8.180 nan 0.000 0.595 203 E N 0.695 120.497 120.200 -0.663 0.000 2.051 203 E HA -0.243 4.108 4.350 0.002 0.000 0.192 203 E C 2.053 178.518 176.600 -0.225 0.000 0.991 203 E CA 1.517 57.508 56.400 -0.682 0.000 0.799 203 E CB -0.472 28.982 29.700 -0.411 0.000 0.748 203 E HN 0.119 nan 8.360 nan 0.000 0.449 204 L N 1.359 122.444 121.223 -0.230 0.000 2.027 204 L HA -0.185 4.156 4.340 0.002 0.000 0.206 204 L C 2.253 179.066 176.870 -0.095 0.000 1.074 204 L CA 1.916 56.631 54.840 -0.209 0.000 0.745 204 L CB -0.352 41.643 42.059 -0.107 0.000 0.898 204 L HN -0.005 nan 8.230 nan 0.000 0.433 205 E N -0.461 119.755 120.200 0.026 0.000 2.077 205 E HA -0.130 4.221 4.350 0.002 0.000 0.193 205 E C 2.126 178.849 176.600 0.206 0.000 0.989 205 E CA 1.510 58.025 56.400 0.192 0.000 0.800 205 E CB -0.824 29.015 29.700 0.232 0.000 0.746 205 E HN 0.497 nan 8.360 nan 0.000 0.452 206 G N -0.745 108.167 108.800 0.187 0.000 2.422 206 G HA2 -0.310 3.650 3.960 0.002 0.000 0.218 206 G HA3 -0.310 3.650 3.960 0.002 0.000 0.218 206 G C 1.533 176.570 174.900 0.228 0.000 1.146 206 G CA 0.980 46.242 45.100 0.269 0.000 0.769 206 G HN 0.418 nan 8.290 nan 0.000 0.547 207 Y N 0.450 120.667 120.300 -0.139 0.000 2.163 207 Y HA -0.101 4.451 4.550 0.002 0.000 0.288 207 Y C 2.558 178.303 175.900 -0.259 0.000 1.136 207 Y CA 1.153 58.919 58.100 -0.557 0.000 1.147 207 Y CB -0.337 37.636 38.460 -0.811 0.000 0.987 207 Y HN 0.223 nan 8.280 nan 0.000 0.509 208 Y N 0.067 120.304 120.300 -0.105 0.000 2.181 208 Y HA -0.222 4.329 4.550 0.002 0.000 0.288 208 Y C 2.516 178.285 175.900 -0.217 0.000 1.146 208 Y CA 1.458 59.463 58.100 -0.158 0.000 1.164 208 Y CB -1.003 37.531 38.460 0.123 0.000 0.982 208 Y HN 0.138 nan 8.280 nan 0.000 0.515 209 I N -0.513 120.149 120.570 0.154 0.000 2.226 209 I HA -0.320 3.851 4.170 0.002 0.000 0.245 209 I C 2.580 178.611 176.117 -0.143 0.000 1.100 209 I CA 1.227 62.566 61.300 0.065 0.000 1.374 209 I CB -0.696 37.418 38.000 0.189 0.000 1.057 209 I HN 0.144 nan 8.210 nan 0.000 0.413 210 A N 0.166 122.940 122.820 -0.075 0.000 1.940 210 A HA -0.274 4.047 4.320 0.002 0.000 0.219 210 A C 2.280 179.737 177.584 -0.211 0.000 1.176 210 A CA 1.681 53.680 52.037 -0.064 0.000 0.631 210 A CB -0.624 18.434 19.000 0.096 0.000 0.814 210 A HN 0.487 nan 8.150 nan 0.000 0.446 211 Q N -0.868 118.713 119.800 -0.366 0.000 2.084 211 Q HA -0.119 4.222 4.340 0.002 0.000 0.202 211 Q C 2.498 178.204 176.000 -0.488 0.000 0.978 211 Q CA 1.353 56.913 55.803 -0.405 0.000 0.844 211 Q CB -0.366 28.099 28.738 -0.456 0.000 0.898 211 Q HN 0.701 nan 8.270 nan 0.000 0.426 212 A N 1.041 123.424 122.820 -0.729 0.000 1.877 212 A HA -0.164 4.157 4.320 0.002 0.000 0.216 212 A C 2.091 179.015 177.584 -1.100 0.000 1.186 212 A CA 1.102 52.485 52.037 -1.089 0.000 0.620 212 A CB -0.774 17.191 19.000 -1.726 0.000 0.822 212 A HN 0.284 nan 8.150 nan 0.000 0.443 213 L N -0.707 120.159 121.223 -0.595 0.000 2.042 213 L HA -0.243 4.098 4.340 0.002 0.000 0.210 213 L C 3.103 179.872 176.870 -0.170 0.000 1.076 213 L CA 1.163 55.848 54.840 -0.258 0.000 0.749 213 L CB -0.755 41.298 42.059 -0.010 0.000 0.893 213 L HN 0.460 nan 8.230 nan 0.000 0.432 214 A N -0.400 122.321 122.820 -0.165 0.000 1.908 214 A HA -0.229 4.092 4.320 0.002 0.000 0.218 214 A C 2.292 179.825 177.584 -0.084 0.000 1.181 214 A CA 1.476 53.472 52.037 -0.067 0.000 0.627 214 A CB -0.371 18.590 19.000 -0.065 0.000 0.818 214 A HN 0.460 nan 8.150 nan 0.000 0.445 215 Q N -1.108 118.558 119.800 -0.223 0.000 2.046 215 Q HA -0.176 4.164 4.340 0.002 0.000 0.200 215 Q C 2.001 177.999 176.000 -0.005 0.000 0.975 215 Q CA 1.555 57.267 55.803 -0.153 0.000 0.836 215 Q CB -0.618 27.971 28.738 -0.248 0.000 0.896 215 Q HN 0.818 nan 8.270 nan 0.000 0.428 216 Y N 0.770 121.066 120.300 -0.007 0.000 2.224 216 Y HA -0.106 4.445 4.550 0.002 0.000 0.289 216 Y C 2.323 178.248 175.900 0.042 0.000 1.146 216 Y CA 0.068 58.178 58.100 0.016 0.000 1.182 216 Y CB -0.915 37.554 38.460 0.014 0.000 0.983 216 Y HN 0.034 nan 8.280 nan 0.000 0.524 217 I N -0.526 120.164 120.570 0.200 0.000 2.226 217 I HA -0.305 3.866 4.170 0.002 0.000 0.245 217 I C 2.130 178.319 176.117 0.120 0.000 1.100 217 I CA 1.337 62.739 61.300 0.171 0.000 1.374 217 I CB -0.494 37.613 38.000 0.179 0.000 1.057 217 I HN 0.142 nan 8.210 nan 0.000 0.413 218 L N -0.090 121.197 121.223 0.107 0.000 2.201 218 L HA -0.154 4.187 4.340 0.002 0.000 0.212 218 L C 2.274 179.198 176.870 0.091 0.000 1.105 218 L CA 1.235 56.136 54.840 0.102 0.000 0.775 218 L CB -0.227 41.885 42.059 0.088 0.000 0.913 218 L HN 0.246 nan 8.230 nan 0.000 0.440 219 I N -1.530 119.097 120.570 0.096 0.000 2.729 219 I HA -0.144 4.027 4.170 0.002 0.000 0.256 219 I C 2.002 178.162 176.117 0.072 0.000 1.115 219 I CA 0.570 61.920 61.300 0.084 0.000 1.446 219 I CB 0.199 38.259 38.000 0.100 0.000 1.176 219 I HN 0.122 nan 8.210 nan 0.000 0.446 220 L N 1.007 122.281 121.223 0.085 0.000 2.425 220 L HA 0.432 4.773 4.340 0.002 0.000 0.215 220 L C 1.199 178.098 176.870 0.047 0.000 1.065 220 L CA 0.935 55.809 54.840 0.056 0.000 0.842 220 L CB -0.123 41.965 42.059 0.049 0.000 1.033 220 L HN 0.222 nan 8.230 nan 0.000 0.474 221 A N 0.372 123.233 122.820 0.068 0.000 2.416 221 A HA -0.135 4.186 4.320 0.002 0.000 0.293 221 A C -1.837 175.779 177.584 0.054 0.000 1.452 221 A CA 0.487 52.550 52.037 0.043 0.000 0.738 221 A CB -2.671 16.307 19.000 -0.037 0.000 1.123 221 A HN 0.452 nan 8.150 nan 0.000 0.389 226 I N 6.597 127.118 120.570 -0.081 0.000 2.362 226 I HA 0.465 4.636 4.170 0.002 0.000 0.289 226 I C -0.604 175.342 176.117 -0.285 0.000 0.994 226 I CA -0.249 60.997 61.300 -0.091 0.000 1.158 226 I CB 1.491 39.493 38.000 0.005 0.000 1.315 226 I HN 0.260 nan 8.210 nan 0.000 0.451 227 L N 6.250 127.398 121.223 -0.125 0.000 2.319 227 L HA 0.780 5.121 4.340 0.002 0.000 0.281 227 L C 0.390 177.186 176.870 -0.124 0.000 1.005 227 L CA -0.320 54.421 54.840 -0.165 0.000 0.828 227 L CB 1.335 43.344 42.059 -0.083 0.000 1.227 227 L HN 0.757 nan 8.230 nan 0.000 0.415 228 G N 1.031 109.670 108.800 -0.269 0.000 3.140 228 G HA2 0.850 4.811 3.960 0.002 0.000 0.271 228 G HA3 0.850 4.811 3.960 0.002 0.000 0.271 228 G C -0.379 174.517 174.900 -0.006 0.000 1.370 228 G CA -0.485 44.584 45.100 -0.053 0.000 1.014 228 G HN 0.881 nan 8.290 nan 0.000 0.541 229 G N -2.463 106.373 108.800 0.060 0.000 2.612 229 G HA2 0.397 4.358 3.960 0.002 0.000 0.686 229 G HA3 0.397 4.358 3.960 0.002 0.000 0.686 229 G C 1.031 175.943 174.900 0.021 0.000 1.274 229 G CA 0.248 45.371 45.100 0.038 0.000 0.849 229 G HN 1.780 nan 8.290 nan 0.000 0.595 230 G N -0.677 108.132 108.800 0.014 0.000 2.476 230 G HA2 0.161 4.122 3.960 0.002 0.000 0.218 230 G HA3 0.161 4.122 3.960 0.002 0.000 0.218 230 G C 1.402 176.309 174.900 0.012 0.000 1.164 230 G CA 2.094 47.200 45.100 0.012 0.000 0.768 230 G HN 1.463 nan 8.290 nan 0.000 0.560 237 V N 1.327 121.254 119.914 0.021 0.000 2.407 237 V HA -0.133 3.988 4.120 0.002 0.000 0.248 237 V C 2.055 178.129 176.094 -0.034 0.000 1.055 237 V CA 2.180 64.547 62.300 0.111 0.000 1.049 237 V CB -0.914 30.898 31.823 -0.018 0.000 0.662 237 V HN 0.178 nan 8.190 nan 0.000 0.455 238 F N 1.560 121.404 119.950 -0.177 0.000 2.126 238 F HA -0.247 4.281 4.527 0.001 0.000 0.299 238 F C 2.828 178.167 175.800 -0.768 0.000 1.096 238 F CA 1.962 59.655 58.000 -0.513 0.000 1.255 238 F CB -0.893 37.819 39.000 -0.480 0.000 0.997 238 F HN 0.290 nan 8.300 nan 0.000 0.479 239 S N -0.864 114.677 115.700 -0.265 0.000 2.382 239 S HA -0.249 4.222 4.470 0.002 0.000 0.228 239 S C 1.864 176.323 174.600 -0.235 0.000 1.027 239 S CA 1.242 59.299 58.200 -0.239 0.000 0.991 239 S CB -1.248 61.803 63.200 -0.249 0.000 0.823 239 S HN 0.384 nan 8.310 nan 0.000 0.469 240 Y N 1.966 122.246 120.300 -0.033 0.000 2.163 240 Y HA 0.090 4.641 4.550 0.001 0.000 0.288 240 Y C 2.393 178.342 175.900 0.081 0.000 1.136 240 Y CA 0.609 58.717 58.100 0.013 0.000 1.147 240 Y CB -0.747 37.809 38.460 0.160 0.000 0.987 240 Y HN 0.216 nan 8.280 nan 0.000 0.509 241 I N -1.175 119.504 120.570 0.182 0.000 2.163 241 I HA -0.365 3.806 4.170 0.002 0.000 0.243 241 I C 1.898 178.160 176.117 0.241 0.000 1.085 241 I CA 1.450 62.852 61.300 0.169 0.000 1.347 241 I CB -0.586 37.422 38.000 0.013 0.000 1.044 241 I HN 0.172 nan 8.210 nan 0.000 0.408 242 Y N 1.088 121.487 120.300 0.166 0.000 2.274 242 Y HA -0.214 4.337 4.550 0.001 0.000 0.290 242 Y C 2.649 178.594 175.900 0.075 0.000 1.145 242 Y CA 0.841 59.015 58.100 0.124 0.000 1.203 242 Y CB -1.094 37.423 38.460 0.094 0.000 0.984 242 Y HN 0.312 nan 8.280 nan 0.000 0.533 243 Q N -1.785 118.106 119.800 0.153 0.000 2.096 243 Q HA -0.153 4.188 4.340 0.002 0.000 0.197 243 Q C 1.756 177.773 176.000 0.028 0.000 0.964 243 Q CA 1.392 57.198 55.803 0.006 0.000 0.838 243 Q CB -0.272 28.358 28.738 -0.180 0.000 0.906 243 Q HN 0.457 nan 8.270 nan 0.000 0.444 244 Y N -0.367 120.044 120.300 0.186 0.000 2.269 244 Y HA -0.122 4.429 4.550 0.001 0.000 0.294 244 Y C 2.268 178.246 175.900 0.130 0.000 1.120 244 Y CA 0.275 58.477 58.100 0.169 0.000 1.159 244 Y CB -0.443 38.133 38.460 0.194 0.000 1.024 244 Y HN -0.128 nan 8.280 nan 0.000 0.532 245 V N 1.107 121.195 119.914 0.290 0.000 2.282 245 V HA -0.281 3.839 4.120 0.002 0.000 0.249 245 V C -0.405 175.793 176.094 0.174 0.000 1.057 245 V CA 2.384 64.806 62.300 0.203 0.000 1.032 245 V CB -1.769 30.183 31.823 0.216 0.000 0.645 245 V HN 0.285 nan 8.190 nan 0.000 0.447 246 P HA -0.105 nan 4.420 nan 0.000 0.218 246 P C 1.566 178.942 177.300 0.126 0.000 1.149 246 P CA 1.232 64.411 63.100 0.132 0.000 0.817 246 P CB -0.051 31.715 31.700 0.110 0.000 0.785 247 K N -0.801 119.689 120.400 0.151 0.000 2.057 247 K HA -0.042 4.279 4.320 0.002 0.000 0.206 247 K C 1.239 177.918 176.600 0.132 0.000 1.050 247 K CA 0.689 57.065 56.287 0.148 0.000 0.935 247 K CB -0.470 32.152 32.500 0.204 0.000 0.715 247 K HN 0.194 nan 8.250 nan 0.000 0.439 251 S N -0.764 115.003 115.700 0.111 0.000 3.382 251 S HA -0.265 4.206 4.470 0.002 0.000 0.293 251 S C 0.827 175.498 174.600 0.118 0.000 1.262 251 S CA 1.088 59.342 58.200 0.090 0.000 0.969 251 S CB -1.872 61.362 63.200 0.057 0.000 1.136 251 S HN 0.608 nan 8.310 nan 0.000 0.635 252 Y N 1.199 121.519 120.300 0.034 0.000 2.224 252 Y HA 0.220 4.771 4.550 0.002 0.000 0.289 252 Y C 0.720 176.647 175.900 0.045 0.000 1.146 252 Y CA 1.395 59.515 58.100 0.035 0.000 1.182 252 Y CB 0.183 38.667 38.460 0.040 0.000 0.983 252 Y HN 0.452 nan 8.280 nan 0.000 0.524 253 L N 1.511 122.729 121.223 -0.008 0.000 2.319 253 L HA 0.218 4.559 4.340 0.002 0.000 0.281 253 L C -0.905 175.968 176.870 0.005 0.000 1.005 253 L CA -0.745 54.094 54.840 -0.002 0.000 0.828 253 L CB 1.253 43.446 42.059 0.223 0.000 1.227 253 L HN -0.091 nan 8.230 nan 0.000 0.415 254 D N 4.051 124.290 120.400 -0.269 0.000 2.483 254 D HA 0.335 4.976 4.640 0.002 0.000 0.220 254 D C -1.196 174.659 176.300 -0.741 0.000 1.173 254 D CA 0.231 54.010 54.000 -0.368 0.000 0.964 254 D CB -0.112 40.462 40.800 -0.378 0.000 1.046 254 D HN 0.066 nan 8.370 nan 0.000 0.517 255 F N 0.423 120.323 119.950 -0.083 0.000 2.581 255 F HA 0.162 4.690 4.527 0.001 0.000 0.311 255 F C 1.700 177.436 175.800 -0.106 0.000 1.113 255 F CA -0.936 57.003 58.000 -0.102 0.000 0.935 255 F CB 1.721 40.638 39.000 -0.139 0.000 1.232 255 F HN 0.098 nan 8.300 nan 0.000 0.445 256 S N 0.109 115.843 115.700 0.057 0.000 2.399 256 S HA -0.193 4.278 4.470 0.002 0.000 0.231 256 S C 1.434 176.018 174.600 -0.026 0.000 1.022 256 S CA 1.653 59.855 58.200 0.004 0.000 0.983 256 S CB -0.338 62.861 63.200 -0.002 0.000 0.803 256 S HN 0.724 nan 8.310 nan 0.000 0.480 257 E N 1.512 121.663 120.200 -0.081 0.000 2.219 257 E HA -0.017 4.334 4.350 0.002 0.000 0.198 257 E C 1.541 177.994 176.600 -0.244 0.000 0.998 257 E CA 1.210 57.444 56.400 -0.276 0.000 0.818 257 E CB -0.401 28.843 29.700 -0.761 0.000 0.741 257 E HN 0.628 nan 8.360 nan 0.000 0.477 258 L N -0.600 120.553 121.223 -0.115 0.000 2.667 258 L HA 0.247 4.588 4.340 0.002 0.000 0.232 258 L C 1.096 177.996 176.870 0.050 0.000 1.138 258 L CA 0.039 54.876 54.840 -0.005 0.000 0.921 258 L CB 0.070 42.154 42.059 0.041 0.000 1.180 258 L HN 0.123 nan 8.230 nan 0.000 0.487 259 S N -2.334 113.380 115.700 0.023 0.000 4.167 259 S HA 0.114 4.584 4.470 0.002 0.000 0.168 259 S C 0.908 175.509 174.600 0.001 0.000 1.032 259 S CA -0.189 58.025 58.200 0.024 0.000 1.146 259 S CB 0.007 63.216 63.200 0.016 0.000 1.888 259 S HN 0.074 nan 8.310 nan 0.000 0.844 260 D N 2.283 122.676 120.400 -0.011 0.000 2.144 260 D HA -0.025 4.616 4.640 0.002 0.000 0.199 260 D C 0.002 176.277 176.300 -0.042 0.000 0.984 260 D CA 1.218 55.205 54.000 -0.023 0.000 0.834 260 D CB -0.321 40.467 40.800 -0.021 0.000 0.955 260 D HN 0.437 nan 8.370 nan 0.000 0.465 261 D N 0.105 120.481 120.400 -0.040 0.000 2.643 261 D HA 0.141 4.782 4.640 0.002 0.000 0.244 261 D C 1.594 177.861 176.300 -0.055 0.000 1.257 261 D CA -0.250 53.719 54.000 -0.051 0.000 0.831 261 D CB 0.408 41.192 40.800 -0.026 0.000 1.043 261 D HN 0.190 nan 8.370 nan 0.000 0.488 262 I N 1.031 121.555 120.570 -0.077 0.000 2.454 262 I HA -0.263 3.908 4.170 0.002 0.000 0.254 262 I C 2.025 177.983 176.117 -0.264 0.000 1.156 262 I CA 1.093 62.368 61.300 -0.042 0.000 1.433 262 I CB 0.235 38.247 38.000 0.020 0.000 1.082 262 I HN -0.046 nan 8.210 nan 0.000 0.432 263 S N -0.774 114.601 115.700 -0.542 0.000 2.515 263 S HA -0.113 4.358 4.470 0.002 0.000 0.231 263 S C 1.337 175.788 174.600 -0.249 0.000 0.987 263 S CA 0.938 58.678 58.200 -0.767 0.000 0.936 263 S CB -0.288 62.543 63.200 -0.614 0.000 0.766 263 S HN 0.470 nan 8.310 nan 0.000 0.528 264 D N -0.549 119.789 120.400 -0.103 0.000 2.349 264 D HA 0.160 4.801 4.640 0.002 0.000 0.214 264 D C 0.881 177.240 176.300 0.098 0.000 1.063 264 D CA 0.182 54.179 54.000 -0.005 0.000 0.847 264 D CB 0.079 40.878 40.800 -0.000 0.000 0.933 264 D HN 0.538 nan 8.370 nan 0.000 0.513 265 Y N 0.818 121.106 120.300 -0.020 0.000 2.422 265 Y HA 0.296 4.847 4.550 0.001 0.000 0.291 265 Y C 0.448 176.408 175.900 0.101 0.000 1.144 265 Y CA 0.252 58.375 58.100 0.038 0.000 1.208 265 Y CB 0.455 38.938 38.460 0.037 0.000 1.195 265 Y HN -0.286 nan 8.280 nan 0.000 0.535 266 I N 3.015 123.633 120.570 0.081 0.000 2.306 266 I HA 0.362 4.533 4.170 0.002 0.000 0.288 266 I C -0.941 175.362 176.117 0.310 0.000 1.036 266 I CA -0.704 60.684 61.300 0.147 0.000 1.221 266 I CB 0.966 39.170 38.000 0.339 0.000 1.385 266 I HN -0.055 nan 8.210 nan 0.000 0.472 267 V N 4.743 124.766 119.914 0.182 0.000 3.130 267 V HA 0.740 4.861 4.120 0.002 0.000 0.310 267 V C -2.802 173.335 176.094 0.071 0.000 1.158 267 V CA -2.301 60.016 62.300 0.028 0.000 1.029 267 V CB 1.935 33.751 31.823 -0.012 0.000 1.057 267 V HN 0.359 nan 8.190 nan 0.000 0.436 268 P HA 0.390 nan 4.420 nan 0.000 0.274 268 P C -2.878 174.458 177.300 0.059 0.000 1.246 268 P CA -1.736 61.408 63.100 0.073 0.000 0.795 268 P CB -0.003 31.678 31.700 -0.031 0.000 1.006 269 P HA 0.190 nan 4.420 nan 0.000 0.271 269 P C 0.924 178.281 177.300 0.096 0.000 1.216 269 P CA -0.061 63.126 63.100 0.146 0.000 0.771 269 P CB 0.644 32.499 31.700 0.259 0.000 0.864 270 R N 2.847 123.399 120.500 0.086 0.000 2.120 270 R HA -0.046 4.295 4.340 0.002 0.000 0.234 270 R C 1.451 177.788 176.300 0.063 0.000 1.123 270 R CA 1.202 57.338 56.100 0.060 0.000 0.975 270 R CB -0.419 29.916 30.300 0.058 0.000 0.866 270 R HN 0.468 nan 8.270 nan 0.000 0.446 271 L N 0.423 121.697 121.223 0.085 0.000 2.612 271 L HA 0.185 4.526 4.340 0.002 0.000 0.230 271 L C 1.338 178.245 176.870 0.061 0.000 1.140 271 L CA 0.188 55.069 54.840 0.069 0.000 0.896 271 L CB -0.303 41.804 42.059 0.081 0.000 1.065 271 L HN 0.496 nan 8.230 nan 0.000 0.447 272 G N 1.191 110.034 108.800 0.071 0.000 2.583 272 G HA2 -0.417 3.544 3.960 0.002 0.000 0.292 272 G HA3 -0.417 3.544 3.960 0.002 0.000 0.292 272 G C 0.785 175.733 174.900 0.079 0.000 1.203 272 G CA 0.494 45.633 45.100 0.065 0.000 0.987 272 G HN 0.444 nan 8.290 nan 0.000 0.554 273 S N 0.517 116.248 115.700 0.051 0.000 2.631 273 S HA 0.159 4.630 4.470 0.002 0.000 0.217 273 S C 1.244 175.856 174.600 0.020 0.000 0.958 273 S CA 1.034 59.261 58.200 0.045 0.000 0.920 273 S CB 0.143 63.358 63.200 0.025 0.000 0.776 273 S HN 0.544 nan 8.310 nan 0.000 0.517 274 N N 1.306 120.016 118.700 0.018 0.000 2.230 274 N HA 0.383 5.124 4.740 0.002 0.000 0.202 274 N C 1.509 177.011 175.510 -0.012 0.000 1.119 274 N CA 0.630 53.677 53.050 -0.005 0.000 0.851 274 N CB 0.234 38.718 38.487 -0.006 0.000 0.990 274 N HN 0.510 nan 8.380 nan 0.000 0.497 275 A N 0.747 123.562 122.820 -0.009 0.000 1.908 275 A HA -0.066 4.255 4.320 0.002 0.000 0.218 275 A C 2.280 179.791 177.584 -0.122 0.000 1.181 275 A CA 2.040 54.046 52.037 -0.052 0.000 0.627 275 A CB -1.097 17.851 19.000 -0.088 0.000 0.818 275 A HN 0.309 nan 8.150 nan 0.000 0.445 276 G N -0.238 108.465 108.800 -0.163 0.000 2.433 276 G HA2 -0.193 3.768 3.960 0.002 0.000 0.216 276 G HA3 -0.193 3.768 3.960 0.002 0.000 0.216 276 G C 1.496 176.332 174.900 -0.107 0.000 1.186 276 G CA 1.248 46.245 45.100 -0.172 0.000 0.779 276 G HN 0.458 nan 8.290 nan 0.000 0.543 277 I N 0.922 121.446 120.570 -0.076 0.000 2.315 277 I HA -0.021 4.150 4.170 0.002 0.000 0.248 277 I C 2.585 178.688 176.117 -0.024 0.000 1.117 277 I CA 0.674 61.943 61.300 -0.052 0.000 1.404 277 I CB -0.157 37.814 38.000 -0.047 0.000 1.071 277 I HN 0.207 nan 8.210 nan 0.000 0.419 278 I N 0.166 120.729 120.570 -0.012 0.000 2.226 278 I HA -0.231 3.940 4.170 0.002 0.000 0.245 278 I C 2.503 178.665 176.117 0.075 0.000 1.100 278 I CA 1.442 62.758 61.300 0.026 0.000 1.374 278 I CB -1.099 36.928 38.000 0.045 0.000 1.057 278 I HN 0.352 nan 8.210 nan 0.000 0.413 279 G N 0.542 109.363 108.800 0.035 0.000 2.450 279 G HA2 -0.311 3.650 3.960 0.002 0.000 0.220 279 G HA3 -0.311 3.650 3.960 0.002 0.000 0.220 279 G C 1.741 176.642 174.900 0.001 0.000 1.130 279 G CA 1.514 46.623 45.100 0.016 0.000 0.760 279 G HN 0.476 nan 8.290 nan 0.000 0.557 280 T N -0.141 114.400 114.554 -0.022 0.000 2.833 280 T HA 0.004 4.355 4.350 0.002 0.000 0.269 280 T C 2.401 177.111 174.700 0.017 0.000 1.054 280 T CA 1.091 63.177 62.100 -0.022 0.000 1.135 280 T CB -0.294 68.555 68.868 -0.033 0.000 0.869 280 T HN 0.225 nan 8.240 nan 0.000 0.466 281 L N 0.695 121.940 121.223 0.037 0.000 2.141 281 L HA -0.013 4.328 4.340 0.002 0.000 0.209 281 L C 2.927 179.857 176.870 0.100 0.000 1.094 281 L CA 0.682 55.552 54.840 0.051 0.000 0.763 281 L CB -0.681 41.396 42.059 0.030 0.000 0.908 281 L HN 0.174 nan 8.230 nan 0.000 0.437 282 V N 0.084 120.073 119.914 0.126 0.000 2.358 282 V HA -0.253 3.868 4.120 0.002 0.000 0.246 282 V C 2.406 178.567 176.094 0.112 0.000 1.047 282 V CA 1.480 63.871 62.300 0.151 0.000 1.035 282 V CB -0.364 31.533 31.823 0.124 0.000 0.658 282 V HN 0.339 nan 8.190 nan 0.000 0.452 283 L N 0.166 121.422 121.223 0.056 0.000 2.046 283 L HA -0.170 4.171 4.340 0.002 0.000 0.208 283 L C 2.753 179.649 176.870 0.043 0.000 1.077 283 L CA 1.554 56.413 54.840 0.031 0.000 0.747 283 L CB -0.810 41.243 42.059 -0.010 0.000 0.896 283 L HN 0.362 nan 8.230 nan 0.000 0.432 284 A N -0.467 122.382 122.820 0.049 0.000 1.877 284 A HA -0.314 4.007 4.320 0.002 0.000 0.216 284 A C 2.145 179.773 177.584 0.072 0.000 1.186 284 A CA 2.089 54.152 52.037 0.043 0.000 0.620 284 A CB -0.865 18.149 19.000 0.023 0.000 0.822 284 A HN 0.506 nan 8.150 nan 0.000 0.443 285 H N -0.289 118.789 119.070 0.014 0.000 2.353 285 H HA -0.108 4.449 4.556 0.001 0.000 0.300 285 H C 2.146 177.487 175.328 0.021 0.000 1.090 285 H CA 2.202 58.262 56.048 0.020 0.000 1.327 285 H CB -0.259 29.527 29.762 0.040 0.000 1.383 285 H HN 0.604 nan 8.280 nan 0.000 0.508 286 Q N -0.433 119.352 119.800 -0.025 0.000 2.061 286 Q HA -0.164 4.177 4.340 0.002 0.000 0.204 286 Q C 2.539 178.493 176.000 -0.077 0.000 0.984 286 Q CA 1.471 57.230 55.803 -0.074 0.000 0.846 286 Q CB -0.204 28.535 28.738 0.002 0.000 0.902 286 Q HN 0.611 nan 8.270 nan 0.000 0.421 287 A N 0.692 123.494 122.820 -0.030 0.000 1.902 287 A HA -0.180 4.141 4.320 0.002 0.000 0.217 287 A C 2.041 179.602 177.584 -0.039 0.000 1.181 287 A CA 1.150 53.180 52.037 -0.011 0.000 0.623 287 A CB -0.673 18.338 19.000 0.019 0.000 0.818 287 A HN 0.345 nan 8.150 nan 0.000 0.443 288 L N -0.034 121.153 121.223 -0.060 0.000 1.989 288 L HA -0.251 4.090 4.340 0.002 0.000 0.211 288 L C 2.535 179.342 176.870 -0.104 0.000 1.071 288 L CA 2.505 57.303 54.840 -0.069 0.000 0.749 288 L CB -0.781 41.251 42.059 -0.045 0.000 0.890 288 L HN 0.518 nan 8.230 nan 0.000 0.431 289 Q N -0.989 118.693 119.800 -0.196 0.000 2.135 289 Q HA -0.190 4.151 4.340 0.002 0.000 0.204 289 Q C 2.194 178.140 176.000 -0.090 0.000 0.981 289 Q CA 1.590 57.290 55.803 -0.170 0.000 0.856 289 Q CB -0.339 28.246 28.738 -0.256 0.000 0.902 289 Q HN 0.717 nan 8.270 nan 0.000 0.425 290 A N 0.839 123.615 122.820 -0.073 0.000 1.929 290 A HA -0.207 4.114 4.320 0.002 0.000 0.216 290 A C 1.926 179.493 177.584 -0.029 0.000 1.176 290 A CA 1.548 53.560 52.037 -0.042 0.000 0.628 290 A CB -0.349 18.634 19.000 -0.028 0.000 0.816 290 A HN 0.291 nan 8.150 nan 0.000 0.444 291 E N 0.707 120.890 120.200 -0.028 0.000 2.051 291 E HA -0.093 4.258 4.350 0.002 0.000 0.192 291 E C 1.991 178.580 176.600 -0.018 0.000 0.991 291 E CA 1.852 58.242 56.400 -0.017 0.000 0.799 291 E CB -0.567 29.125 29.700 -0.013 0.000 0.748 291 E HN 0.426 nan 8.360 nan 0.000 0.449 292 A N 1.072 123.877 122.820 -0.024 0.000 1.902 292 A HA 0.136 4.457 4.320 0.002 0.000 0.217 292 A C 1.661 179.235 177.584 -0.017 0.000 1.181 292 A CA 1.365 53.390 52.037 -0.019 0.000 0.623 292 A CB -1.046 17.941 19.000 -0.023 0.000 0.818 292 A HN 0.428 nan 8.150 nan 0.000 0.443 293 A N 0.000 122.807 122.820 -0.022 0.000 2.254 293 A HA 0.000 4.321 4.320 0.002 0.000 0.244 293 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 293 A CB 0.000 18.987 19.000 -0.021 0.000 0.831 293 A HN 0.000 nan 8.150 nan 0.000 0.486