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 3kxf_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASPRTEPRAP DATA SEQUENCE WIEQEGPEYW DRNTAIFKAN TQTYRESLRN LRGYYNQSEA GSHIIQRMYG DATA SEQUENCE cDLGPDGRLL RGHDQSAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEARRAYL EGLcVEWLRR YLENGKETLQ RADPPKTHVT HHPVSDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 1 G C 0.000 174.714 174.900 -0.309 0.000 0.946 1 G CA 0.000 44.968 45.100 -0.220 0.000 0.502 2 S N 1.853 117.403 115.700 -0.251 0.000 2.577 2 S HA 0.467 4.941 4.470 0.007 0.000 0.294 2 S C 0.063 174.578 174.600 -0.141 0.000 1.161 2 S CA -0.986 57.101 58.200 -0.189 0.000 1.143 2 S CB 0.349 63.505 63.200 -0.073 0.000 0.991 2 S HN 0.654 nan 8.310 nan 0.000 0.475 3 H N 2.447 121.535 119.070 0.030 0.000 2.929 3 H HA 0.369 4.929 4.556 0.006 0.000 0.358 3 H C 0.835 176.203 175.328 0.066 0.000 1.111 3 H CA 0.611 56.689 56.048 0.049 0.000 1.409 3 H CB 0.721 30.509 29.762 0.043 0.000 1.373 3 H HN 0.833 nan 8.280 nan 0.000 0.610 4 S N 2.185 118.018 115.700 0.221 0.000 2.618 4 S HA 0.584 5.058 4.470 0.007 0.000 0.277 4 S C -0.650 174.075 174.600 0.209 0.000 1.138 4 S CA -1.100 57.209 58.200 0.183 0.000 0.844 4 S CB 2.779 66.064 63.200 0.141 0.000 1.127 4 S HN 0.605 nan 8.310 nan 0.000 0.474 5 M N 1.932 121.657 119.600 0.209 0.000 2.326 5 M HA 0.627 5.111 4.480 0.007 0.000 0.306 5 M C -1.485 174.917 176.300 0.170 0.000 1.054 5 M CA -0.454 54.992 55.300 0.243 0.000 0.922 5 M CB 1.626 34.413 32.600 0.311 0.000 1.632 5 M HN 0.763 nan 8.290 nan 0.000 0.436 6 R N 3.114 123.672 120.500 0.098 0.000 2.750 6 R HA 0.523 4.867 4.340 0.007 0.000 0.281 6 R C -2.042 174.038 176.300 -0.367 0.000 0.972 6 R CA -0.560 55.441 56.100 -0.165 0.000 0.912 6 R CB 1.950 32.076 30.300 -0.290 0.000 1.187 6 R HN 0.717 nan 8.270 nan 0.000 0.464 7 Y N 0.935 120.837 120.300 -0.664 0.000 2.376 7 Y HA 0.464 5.018 4.550 0.006 0.000 0.340 7 Y C -0.523 174.904 175.900 -0.788 0.000 0.965 7 Y CA -0.604 57.125 58.100 -0.618 0.000 1.078 7 Y CB 1.738 39.685 38.460 -0.855 0.000 1.193 7 Y HN 0.373 nan 8.280 nan 0.000 0.452 8 F N 3.550 123.538 119.950 0.063 0.000 2.427 8 F HA 0.418 4.948 4.527 0.006 0.000 0.348 8 F C -1.056 174.875 175.800 0.220 0.000 1.125 8 F CA -1.122 56.925 58.000 0.078 0.000 0.989 8 F CB 0.744 39.797 39.000 0.088 0.000 1.165 8 F HN 0.290 nan 8.300 nan 0.000 0.442 9 Y N 1.310 121.704 120.300 0.157 0.000 2.331 9 Y HA 0.494 5.047 4.550 0.006 0.000 0.338 9 Y C 0.215 176.060 175.900 -0.092 0.000 0.992 9 Y CA -1.859 56.192 58.100 -0.082 0.000 1.121 9 Y CB 1.747 40.207 38.460 -0.000 0.000 1.184 9 Y HN 0.397 nan 8.280 nan 0.000 0.469 10 T N 3.059 117.542 114.554 -0.118 0.000 2.815 10 T HA 0.741 5.095 4.350 0.007 0.000 0.289 10 T C -0.365 174.287 174.700 -0.081 0.000 1.000 10 T CA -0.655 61.418 62.100 -0.045 0.000 0.958 10 T CB 0.935 69.781 68.868 -0.036 0.000 0.944 10 T HN 0.681 nan 8.240 nan 0.000 0.442 11 A N 4.153 127.026 122.820 0.089 0.000 2.330 11 A HA 0.904 5.228 4.320 0.007 0.000 0.327 11 A C -0.478 177.205 177.584 0.164 0.000 1.155 11 A CA -0.827 51.330 52.037 0.200 0.000 0.803 11 A CB 1.145 20.378 19.000 0.387 0.000 1.208 11 A HN 0.850 nan 8.150 nan 0.000 0.477 12 M N 3.205 122.886 119.600 0.135 0.000 2.206 12 M HA 0.323 4.807 4.480 0.007 0.000 0.272 12 M C -0.356 175.993 176.300 0.082 0.000 1.012 12 M CA -0.334 55.019 55.300 0.088 0.000 0.986 12 M CB 1.793 34.416 32.600 0.038 0.000 1.740 12 M HN 0.872 nan 8.290 nan 0.000 0.472 13 S N 4.605 120.356 115.700 0.085 0.000 2.564 13 S HA 0.464 4.938 4.470 0.007 0.000 0.278 13 S C -0.229 174.388 174.600 0.028 0.000 1.333 13 S CA -0.530 57.713 58.200 0.071 0.000 1.048 13 S CB 0.902 64.162 63.200 0.100 0.000 0.900 13 S HN 0.822 nan 8.310 nan 0.000 0.505 14 R N 2.376 122.891 120.500 0.025 0.000 2.297 14 R HA 0.309 4.653 4.340 0.007 0.000 0.308 14 R C -1.326 174.972 176.300 -0.003 0.000 1.029 14 R CA -1.910 54.193 56.100 0.005 0.000 0.929 14 R CB 0.674 30.979 30.300 0.009 0.000 1.046 14 R HN 0.615 nan 8.270 nan 0.000 0.461 15 P HA -0.044 nan 4.420 nan 0.000 0.218 15 P C 0.730 178.023 177.300 -0.011 0.000 1.152 15 P CA 0.723 63.809 63.100 -0.023 0.000 0.826 15 P CB 0.344 32.020 31.700 -0.040 0.000 0.790 16 G N 0.034 108.828 108.800 -0.010 0.000 2.735 16 G HA2 0.182 4.145 3.960 0.007 0.000 0.192 16 G HA3 0.182 4.145 3.960 0.007 0.000 0.192 16 G C -0.083 174.817 174.900 -0.001 0.000 1.547 16 G CA -0.524 44.572 45.100 -0.006 0.000 1.080 16 G HN 0.121 nan 8.290 nan 0.000 0.569 17 R N -0.666 119.833 120.500 -0.001 0.000 2.615 17 R HA 0.506 4.850 4.340 0.007 0.000 0.270 17 R C 0.261 176.563 176.300 0.003 0.000 1.081 17 R CA 0.895 56.996 56.100 0.002 0.000 1.154 17 R CB 0.309 30.609 30.300 0.000 0.000 1.063 17 R HN 1.260 nan 8.270 nan 0.000 0.519 18 G N 1.678 110.482 108.800 0.007 0.000 2.587 18 G HA2 -0.126 3.838 3.960 0.007 0.000 0.686 18 G HA3 -0.126 3.838 3.960 0.007 0.000 0.686 18 G C -1.259 173.652 174.900 0.019 0.000 1.236 18 G CA -0.891 44.215 45.100 0.010 0.000 0.820 18 G HN 0.501 nan 8.290 nan 0.000 0.645 19 E N 0.544 120.759 120.200 0.024 0.000 2.318 19 E HA 0.446 4.800 4.350 0.007 0.000 0.265 19 E C -2.026 174.603 176.600 0.048 0.000 1.069 19 E CA -1.364 55.058 56.400 0.037 0.000 0.893 19 E CB 0.874 30.598 29.700 0.039 0.000 1.076 19 E HN 0.255 nan 8.360 nan 0.000 0.414 20 P HA -0.017 nan 4.420 nan 0.000 0.265 20 P C -0.278 177.086 177.300 0.108 0.000 1.187 20 P CA 0.427 63.580 63.100 0.087 0.000 0.766 20 P CB 0.418 32.185 31.700 0.113 0.000 0.820 21 R N 3.525 124.085 120.500 0.101 0.000 2.312 21 R HA 0.411 4.755 4.340 0.007 0.000 0.311 21 R C -1.411 174.986 176.300 0.161 0.000 1.004 21 R CA -0.576 55.585 56.100 0.102 0.000 0.902 21 R CB 0.184 30.506 30.300 0.037 0.000 1.073 21 R HN 0.356 nan 8.270 nan 0.000 0.457 22 F N 6.909 126.871 119.950 0.020 0.000 2.347 22 F HA 0.456 4.986 4.527 0.006 0.000 0.366 22 F C -1.097 174.715 175.800 0.020 0.000 1.107 22 F CA -0.799 57.201 58.000 -0.000 0.000 1.058 22 F CB 0.716 39.723 39.000 0.012 0.000 1.236 22 F HN 0.375 nan 8.300 nan 0.000 0.456 23 I N 5.938 126.214 120.570 -0.490 0.000 2.354 23 I HA 0.648 4.822 4.170 0.007 0.000 0.292 23 I C -0.355 175.379 176.117 -0.638 0.000 0.989 23 I CA -0.813 60.234 61.300 -0.422 0.000 1.188 23 I CB 1.646 39.512 38.000 -0.224 0.000 1.342 23 I HN 0.700 nan 8.210 nan 0.000 0.457 24 A N 6.530 129.023 122.820 -0.544 0.000 2.343 24 A HA 0.877 5.201 4.320 0.007 0.000 0.316 24 A C -0.676 176.777 177.584 -0.219 0.000 1.104 24 A CA -0.549 51.227 52.037 -0.436 0.000 0.768 24 A CB 1.523 19.994 19.000 -0.881 0.000 1.213 24 A HN 0.588 nan 8.150 nan 0.000 0.456 25 V N -0.324 119.595 119.914 0.009 0.000 2.925 25 V HA 0.998 5.122 4.120 0.007 0.000 0.311 25 V C 0.105 176.211 176.094 0.020 0.000 1.104 25 V CA -0.126 62.142 62.300 -0.054 0.000 0.954 25 V CB 1.431 33.213 31.823 -0.068 0.000 1.022 25 V HN 1.454 nan 8.190 nan 0.000 0.427 26 G N 1.347 109.897 108.800 -0.417 0.000 2.498 26 G HA2 0.763 4.727 3.960 0.007 0.000 0.312 26 G HA3 0.763 4.727 3.960 0.007 0.000 0.312 26 G C -2.140 172.425 174.900 -0.558 0.000 1.230 26 G CA -0.781 43.861 45.100 -0.763 0.000 0.968 26 G HN 0.698 nan 8.290 nan 0.000 0.481 27 Y N -0.595 119.710 120.300 0.008 0.000 2.524 27 Y HA 0.501 5.055 4.550 0.006 0.000 0.347 27 Y C -0.263 175.910 175.900 0.456 0.000 1.005 27 Y CA -0.794 57.512 58.100 0.343 0.000 1.025 27 Y CB 2.872 41.519 38.460 0.312 0.000 1.275 27 Y HN 0.374 nan 8.280 nan 0.000 0.460 28 V N 4.310 124.597 119.914 0.621 0.000 2.357 28 V HA 0.301 4.425 4.120 0.007 0.000 0.284 28 V C -0.339 176.004 176.094 0.414 0.000 1.018 28 V CA -0.627 61.912 62.300 0.398 0.000 0.841 28 V CB 0.745 32.703 31.823 0.224 0.000 0.991 28 V HN 0.996 nan 8.190 nan 0.000 0.437 29 D N 3.675 124.275 120.400 0.334 0.000 3.996 29 D HA -0.233 4.411 4.640 0.007 0.000 0.140 29 D C 0.402 176.874 176.300 0.288 0.000 0.829 29 D CA 1.724 55.890 54.000 0.277 0.000 1.111 29 D CB -0.416 40.571 40.800 0.313 0.000 0.516 29 D HN 0.691 nan 8.370 nan 0.000 0.517 30 D N 0.845 121.435 120.400 0.317 0.000 2.615 30 D HA 0.249 4.893 4.640 0.007 0.000 0.236 30 D C -0.441 176.289 176.300 0.716 0.000 1.233 30 D CA 0.300 54.521 54.000 0.369 0.000 0.829 30 D CB 0.299 41.152 40.800 0.089 0.000 1.024 30 D HN 0.045 nan 8.370 nan 0.000 0.490 31 T N 0.715 115.709 114.554 0.734 0.000 2.847 31 T HA 0.186 4.539 4.350 0.007 0.000 0.291 31 T C -0.138 174.850 174.700 0.480 0.000 0.998 31 T CA -0.552 61.916 62.100 0.612 0.000 0.967 31 T CB 2.559 71.762 68.868 0.558 0.000 0.954 31 T HN -0.043 nan 8.240 nan 0.000 0.441 32 Q N 2.183 122.046 119.800 0.105 0.000 2.340 32 Q HA 0.397 4.741 4.340 0.007 0.000 0.249 32 Q C -0.169 175.765 176.000 -0.111 0.000 0.957 32 Q CA -0.148 55.387 55.803 -0.447 0.000 0.882 32 Q CB 0.428 28.754 28.738 -0.687 0.000 1.235 32 Q HN 0.822 nan 8.270 nan 0.000 0.439 33 F N 1.165 120.922 119.950 -0.322 0.000 2.876 33 F HA 0.439 4.971 4.527 0.007 0.000 0.344 33 F C -0.630 175.046 175.800 -0.207 0.000 1.029 33 F CA -0.468 57.314 58.000 -0.362 0.000 1.154 33 F CB 0.590 39.246 39.000 -0.573 0.000 1.040 33 F HN 0.250 nan 8.300 nan 0.000 0.576 34 V N 2.309 121.785 119.914 -0.731 0.000 2.971 34 V HA 0.794 4.918 4.120 0.007 0.000 0.309 34 V C -1.376 174.547 176.094 -0.286 0.000 1.130 34 V CA -0.750 61.337 62.300 -0.355 0.000 0.964 34 V CB 2.360 34.006 31.823 -0.296 0.000 1.029 34 V HN 0.564 nan 8.190 nan 0.000 0.427 35 R N 4.327 124.757 120.500 -0.116 0.000 2.740 35 R HA 0.813 5.157 4.340 0.007 0.000 0.273 35 R C -2.106 174.166 176.300 -0.047 0.000 0.998 35 R CA -0.633 55.387 56.100 -0.134 0.000 0.900 35 R CB 1.936 32.146 30.300 -0.150 0.000 1.223 35 R HN 0.684 nan 8.270 nan 0.000 0.466 36 F N 1.565 121.327 119.950 -0.313 0.000 2.604 36 F HA 0.460 4.991 4.527 0.006 0.000 0.316 36 F C -1.946 173.707 175.800 -0.245 0.000 1.136 36 F CA -0.610 57.220 58.000 -0.282 0.000 0.989 36 F CB 2.345 41.046 39.000 -0.499 0.000 1.258 36 F HN 0.736 nan 8.300 nan 0.000 0.451 37 D N 2.756 122.672 120.400 -0.806 0.000 2.787 37 D HA 0.239 4.883 4.640 0.007 0.000 0.246 37 D C 0.171 176.052 176.300 -0.699 0.000 1.150 37 D CA -0.160 53.508 54.000 -0.553 0.000 0.864 37 D CB 2.375 42.987 40.800 -0.312 0.000 1.481 37 D HN 0.535 nan 8.370 nan 0.000 0.509 38 S N 2.021 117.515 115.700 -0.343 0.000 2.607 38 S HA -0.034 4.440 4.470 0.007 0.000 0.224 38 S C 0.795 175.328 174.600 -0.111 0.000 0.969 38 S CA 0.302 58.408 58.200 -0.157 0.000 0.927 38 S CB 0.216 63.502 63.200 0.142 0.000 0.772 38 S HN 0.342 nan 8.310 nan 0.000 0.533 39 D N 2.766 123.086 120.400 -0.133 0.000 2.162 39 D HA 0.278 4.921 4.640 0.007 0.000 0.205 39 D C 1.048 177.282 176.300 -0.110 0.000 0.964 39 D CA 0.914 54.857 54.000 -0.095 0.000 0.847 39 D CB -0.561 40.189 40.800 -0.083 0.000 0.988 39 D HN 0.560 nan 8.370 nan 0.000 0.480 40 A N 0.804 123.529 122.820 -0.159 0.000 2.592 40 A HA 0.188 4.512 4.320 0.007 0.000 0.250 40 A C 1.745 179.265 177.584 -0.107 0.000 1.017 40 A CA 0.664 52.613 52.037 -0.145 0.000 0.794 40 A CB -0.061 18.819 19.000 -0.199 0.000 0.917 40 A HN 0.241 nan 8.150 nan 0.000 0.515 41 A N 3.186 125.960 122.820 -0.076 0.000 1.894 41 A HA -0.110 4.213 4.320 0.007 0.000 0.220 41 A C 1.582 179.140 177.584 -0.043 0.000 1.237 41 A CA 2.243 54.250 52.037 -0.052 0.000 0.660 41 A CB -0.995 17.980 19.000 -0.042 0.000 0.835 41 A HN 2.024 nan 8.150 nan 0.000 0.461 42 S N 0.226 115.900 115.700 -0.045 0.000 2.528 42 S HA 0.575 5.048 4.470 0.007 0.000 0.303 42 S C -2.982 171.590 174.600 -0.047 0.000 1.123 42 S CA -1.667 56.516 58.200 -0.028 0.000 1.138 42 S CB 1.060 64.251 63.200 -0.014 0.000 0.984 42 S HN 0.192 nan 8.310 nan 0.000 0.474 43 P HA 0.338 nan 4.420 nan 0.000 0.271 43 P C -0.281 176.993 177.300 -0.042 0.000 1.226 43 P CA -0.208 62.792 63.100 -0.168 0.000 0.765 43 P CB 0.474 32.028 31.700 -0.243 0.000 0.835 44 R N 0.819 121.275 120.500 -0.072 0.000 2.867 44 R HA 0.583 4.927 4.340 0.007 0.000 0.268 44 R C -0.316 176.097 176.300 0.189 0.000 1.014 44 R CA -0.800 55.370 56.100 0.116 0.000 0.946 44 R CB 1.825 32.161 30.300 0.060 0.000 1.208 44 R HN 0.277 nan 8.270 nan 0.000 0.477 45 T N 0.817 115.606 114.554 0.391 0.000 2.780 45 T HA 0.218 4.572 4.350 0.007 0.000 0.294 45 T C -0.560 174.289 174.700 0.249 0.000 0.949 45 T CA -0.170 62.191 62.100 0.436 0.000 1.074 45 T CB 0.432 69.665 68.868 0.609 0.000 0.910 45 T HN 0.407 nan 8.240 nan 0.000 0.501 46 E N 5.476 125.750 120.200 0.124 0.000 2.227 46 E HA 0.438 4.792 4.350 0.007 0.000 0.268 46 E C -2.436 174.158 176.600 -0.011 0.000 0.907 46 E CA -2.432 53.925 56.400 -0.072 0.000 0.786 46 E CB 2.010 31.641 29.700 -0.114 0.000 1.191 46 E HN 0.495 nan 8.360 nan 0.000 0.411 47 P HA 0.151 nan 4.420 nan 0.000 0.274 47 P C -0.194 177.063 177.300 -0.072 0.000 1.237 47 P CA -0.251 62.858 63.100 0.016 0.000 0.793 47 P CB 1.029 32.675 31.700 -0.089 0.000 0.977 48 R N -0.154 120.292 120.500 -0.091 0.000 2.526 48 R HA 0.492 4.836 4.340 0.007 0.000 0.346 48 R C -0.211 175.990 176.300 -0.166 0.000 0.926 48 R CA -0.156 55.861 56.100 -0.139 0.000 1.147 48 R CB 0.779 30.976 30.300 -0.173 0.000 1.629 48 R HN 0.588 nan 8.270 nan 0.000 0.516 49 A N 0.945 123.614 122.820 -0.253 0.000 2.488 49 A HA 0.600 4.924 4.320 0.007 0.000 0.298 49 A C -2.351 174.959 177.584 -0.458 0.000 1.044 49 A CA -1.137 50.670 52.037 -0.382 0.000 0.693 49 A CB 1.956 20.592 19.000 -0.606 0.000 1.272 49 A HN -0.205 nan 8.150 nan 0.000 0.402 50 P HA -0.166 nan 4.420 nan 0.000 0.216 50 P C 1.449 178.718 177.300 -0.051 0.000 1.153 50 P CA 1.891 64.936 63.100 -0.093 0.000 0.858 50 P CB -0.101 31.614 31.700 0.025 0.000 0.789 51 W N -1.030 120.303 121.300 0.055 0.000 2.611 51 W HA 0.014 4.678 4.660 0.007 0.000 0.251 51 W C 1.362 177.928 176.519 0.078 0.000 1.265 51 W CA -0.015 57.362 57.345 0.052 0.000 1.295 51 W CB -1.436 28.038 29.460 0.023 0.000 1.129 51 W HN -0.058 nan 8.180 nan 0.000 0.630 52 I N 1.868 122.321 120.570 -0.195 0.000 2.617 52 I HA -0.125 4.049 4.170 0.007 0.000 0.256 52 I C 2.211 178.464 176.117 0.226 0.000 1.167 52 I CA 1.397 62.672 61.300 -0.041 0.000 1.469 52 I CB -0.294 37.594 38.000 -0.186 0.000 1.098 52 I HN -0.131 nan 8.210 nan 0.000 0.436 53 E N 0.170 120.495 120.200 0.207 0.000 2.333 53 E HA -0.263 4.091 4.350 0.007 0.000 0.198 53 E C 1.892 178.651 176.600 0.266 0.000 1.007 53 E CA 0.934 57.496 56.400 0.271 0.000 0.845 53 E CB -0.132 29.629 29.700 0.102 0.000 0.766 53 E HN 0.705 nan 8.360 nan 0.000 0.507 54 Q N 0.904 120.831 119.800 0.212 0.000 2.364 54 Q HA -0.048 4.296 4.340 0.007 0.000 0.207 54 Q C 0.194 176.305 176.000 0.184 0.000 0.970 54 Q CA 0.599 56.507 55.803 0.176 0.000 0.888 54 Q CB 0.005 28.832 28.738 0.147 0.000 0.951 54 Q HN 0.064 nan 8.270 nan 0.000 0.469 55 E N 1.986 122.299 120.200 0.189 0.000 2.384 55 E HA 0.150 4.504 4.350 0.007 0.000 0.266 55 E C 0.222 176.995 176.600 0.287 0.000 1.012 55 E CA 0.495 56.953 56.400 0.097 0.000 0.901 55 E CB 0.750 30.224 29.700 -0.377 0.000 0.967 55 E HN 0.374 nan 8.360 nan 0.000 0.435 56 G N 3.491 112.433 108.800 0.236 0.000 2.636 56 G HA2 0.078 4.042 3.960 0.007 0.000 0.246 56 G HA3 0.078 4.042 3.960 0.007 0.000 0.246 56 G C -1.297 173.842 174.900 0.398 0.000 1.216 56 G CA -0.904 44.364 45.100 0.280 0.000 0.854 56 G HN 0.324 nan 8.290 nan 0.000 0.572 57 P HA -0.127 nan 4.420 nan 0.000 0.219 57 P C 1.045 178.542 177.300 0.329 0.000 1.146 57 P CA 1.260 64.601 63.100 0.401 0.000 0.808 57 P CB 0.260 32.102 31.700 0.236 0.000 0.779 58 E N -0.595 119.750 120.200 0.241 0.000 2.118 58 E HA -0.226 4.127 4.350 0.007 0.000 0.195 58 E C 2.134 178.832 176.600 0.162 0.000 0.992 58 E CA 1.104 57.611 56.400 0.178 0.000 0.804 58 E CB -1.497 28.297 29.700 0.155 0.000 0.741 58 E HN 0.368 nan 8.360 nan 0.000 0.458 59 Y N -0.359 119.962 120.300 0.035 0.000 2.181 59 Y HA -0.221 4.333 4.550 0.007 0.000 0.288 59 Y C 1.467 177.239 175.900 -0.212 0.000 1.146 59 Y CA 1.560 59.572 58.100 -0.148 0.000 1.164 59 Y CB -0.246 38.037 38.460 -0.296 0.000 0.982 59 Y HN 0.048 nan 8.280 nan 0.000 0.515 60 W N 0.560 121.931 121.300 0.117 0.000 2.476 60 W HA -0.044 4.620 4.660 0.006 0.000 0.281 60 W C 2.041 178.554 176.519 -0.011 0.000 1.230 60 W CA 0.793 58.157 57.345 0.033 0.000 1.287 60 W CB -0.359 29.195 29.460 0.156 0.000 1.108 60 W HN -0.010 nan 8.180 nan 0.000 0.567 61 D N 0.129 120.656 120.400 0.211 0.000 2.144 61 D HA -0.159 4.485 4.640 0.007 0.000 0.199 61 D C 2.008 178.309 176.300 0.002 0.000 0.984 61 D CA 1.176 55.242 54.000 0.110 0.000 0.834 61 D CB -0.406 40.456 40.800 0.104 0.000 0.955 61 D HN 0.177 nan 8.370 nan 0.000 0.465 62 R N 0.604 121.058 120.500 -0.078 0.000 2.075 62 R HA -0.038 4.306 4.340 0.007 0.000 0.232 62 R C 1.921 178.044 176.300 -0.294 0.000 1.126 62 R CA 1.035 57.027 56.100 -0.180 0.000 0.963 62 R CB 0.080 30.255 30.300 -0.209 0.000 0.858 62 R HN 0.180 nan 8.270 nan 0.000 0.435 63 N N -0.727 117.762 118.700 -0.351 0.000 2.080 63 N HA -0.123 4.621 4.740 0.007 0.000 0.189 63 N C 1.543 176.912 175.510 -0.235 0.000 1.036 63 N CA 1.900 54.726 53.050 -0.374 0.000 0.846 63 N CB -0.220 38.149 38.487 -0.197 0.000 1.015 63 N HN 0.215 nan 8.380 nan 0.000 0.423 64 T N 1.759 116.333 114.554 0.034 0.000 2.624 64 T HA -0.218 4.136 4.350 0.007 0.000 0.268 64 T C 2.096 176.766 174.700 -0.050 0.000 1.041 64 T CA 1.671 63.849 62.100 0.130 0.000 1.159 64 T CB -0.542 68.447 68.868 0.203 0.000 0.863 64 T HN 0.361 nan 8.240 nan 0.000 0.434 65 A N 1.092 123.858 122.820 -0.089 0.000 1.903 65 A HA -0.154 4.169 4.320 0.007 0.000 0.219 65 A C 2.330 179.773 177.584 -0.235 0.000 1.191 65 A CA 1.864 53.826 52.037 -0.125 0.000 0.638 65 A CB -0.991 17.942 19.000 -0.110 0.000 0.823 65 A HN 0.568 nan 8.150 nan 0.000 0.451 66 I N -1.866 118.473 120.570 -0.386 0.000 2.127 66 I HA -0.269 3.905 4.170 0.007 0.000 0.241 66 I C 2.308 178.082 176.117 -0.572 0.000 1.075 66 I CA 1.600 62.582 61.300 -0.530 0.000 1.334 66 I CB -0.434 37.114 38.000 -0.753 0.000 1.040 66 I HN 0.324 nan 8.210 nan 0.000 0.405 67 F N 1.004 120.663 119.950 -0.484 0.000 2.206 67 F HA -0.100 4.431 4.527 0.006 0.000 0.298 67 F C 2.451 177.825 175.800 -0.709 0.000 1.090 67 F CA 1.047 58.588 58.000 -0.766 0.000 1.323 67 F CB -0.816 37.300 39.000 -1.474 0.000 1.028 67 F HN -0.117 nan 8.300 nan 0.000 0.492 68 K N 0.298 120.528 120.400 -0.283 0.000 2.032 68 K HA -0.182 4.142 4.320 0.007 0.000 0.209 68 K C 2.358 178.877 176.600 -0.134 0.000 1.048 68 K CA 1.428 57.683 56.287 -0.052 0.000 0.927 68 K CB -0.602 31.923 32.500 0.042 0.000 0.712 68 K HN 0.230 nan 8.250 nan 0.000 0.441 69 A N 1.935 124.649 122.820 -0.176 0.000 1.908 69 A HA -0.198 4.126 4.320 0.007 0.000 0.218 69 A C 1.851 179.304 177.584 -0.218 0.000 1.181 69 A CA 1.607 53.544 52.037 -0.167 0.000 0.627 69 A CB -0.527 18.375 19.000 -0.164 0.000 0.818 69 A HN 0.295 nan 8.150 nan 0.000 0.445 70 N N -0.472 118.023 118.700 -0.342 0.000 2.223 70 N HA -0.109 4.635 4.740 0.007 0.000 0.185 70 N C 1.644 176.760 175.510 -0.656 0.000 1.016 70 N CA 1.781 54.566 53.050 -0.443 0.000 0.863 70 N CB -0.345 37.781 38.487 -0.603 0.000 0.983 70 N HN 0.533 nan 8.380 nan 0.000 0.429 71 T N 1.938 116.053 114.554 -0.732 0.000 2.708 71 T HA -0.113 4.241 4.350 0.007 0.000 0.266 71 T C 1.865 176.484 174.700 -0.135 0.000 1.037 71 T CA 1.014 62.848 62.100 -0.443 0.000 1.146 71 T CB -0.110 68.701 68.868 -0.095 0.000 0.865 71 T HN 0.266 nan 8.240 nan 0.000 0.435 72 Q N 0.955 120.693 119.800 -0.105 0.000 2.119 72 Q HA -0.041 4.303 4.340 0.007 0.000 0.201 72 Q C 2.507 178.484 176.000 -0.039 0.000 0.972 72 Q CA 1.378 57.153 55.803 -0.046 0.000 0.847 72 Q CB -1.269 27.441 28.738 -0.047 0.000 0.903 72 Q HN 0.489 nan 8.270 nan 0.000 0.433 73 T N 0.552 115.070 114.554 -0.061 0.000 2.812 73 T HA -0.091 4.263 4.350 0.007 0.000 0.264 73 T C 1.562 176.215 174.700 -0.078 0.000 1.042 73 T CA 0.950 63.006 62.100 -0.074 0.000 1.140 73 T CB -0.353 68.454 68.868 -0.103 0.000 0.870 73 T HN 0.232 nan 8.240 nan 0.000 0.445 74 Y N 1.457 121.701 120.300 -0.094 0.000 2.421 74 Y HA 0.023 4.577 4.550 0.006 0.000 0.292 74 Y C 2.537 178.447 175.900 0.017 0.000 1.136 74 Y CA 0.622 58.721 58.100 -0.002 0.000 1.255 74 Y CB -0.195 38.303 38.460 0.064 0.000 0.991 74 Y HN 0.076 nan 8.280 nan 0.000 0.552 75 R N -0.319 120.248 120.500 0.111 0.000 2.090 75 R HA -0.126 4.218 4.340 0.007 0.000 0.228 75 R C 2.181 178.493 176.300 0.020 0.000 1.110 75 R CA 1.230 57.373 56.100 0.071 0.000 0.973 75 R CB -0.202 30.129 30.300 0.052 0.000 0.869 75 R HN 0.355 nan 8.270 nan 0.000 0.440 76 E N 0.423 120.615 120.200 -0.014 0.000 2.031 76 E HA -0.174 4.180 4.350 0.007 0.000 0.193 76 E C 1.794 178.345 176.600 -0.082 0.000 0.994 76 E CA 1.551 57.925 56.400 -0.043 0.000 0.800 76 E CB 0.111 29.779 29.700 -0.052 0.000 0.752 76 E HN 0.182 nan 8.360 nan 0.000 0.447 77 S N 0.888 116.519 115.700 -0.116 0.000 2.374 77 S HA -0.189 4.285 4.470 0.007 0.000 0.227 77 S C 2.026 176.513 174.600 -0.188 0.000 1.037 77 S CA 1.037 59.121 58.200 -0.192 0.000 1.024 77 S CB -0.298 62.749 63.200 -0.254 0.000 0.861 77 S HN 0.238 nan 8.310 nan 0.000 0.456 78 L N 0.981 122.166 121.223 -0.062 0.000 2.012 78 L HA -0.166 4.178 4.340 0.007 0.000 0.210 78 L C 2.716 179.559 176.870 -0.045 0.000 1.073 78 L CA 1.415 56.251 54.840 -0.006 0.000 0.748 78 L CB -0.463 41.653 42.059 0.095 0.000 0.891 78 L HN 0.244 nan 8.230 nan 0.000 0.431 79 R N 0.066 120.544 120.500 -0.037 0.000 2.096 79 R HA -0.212 4.132 4.340 0.007 0.000 0.240 79 R C 2.005 178.248 176.300 -0.095 0.000 1.139 79 R CA 2.151 58.230 56.100 -0.035 0.000 0.952 79 R CB -0.765 29.521 30.300 -0.022 0.000 0.854 79 R HN 0.536 nan 8.270 nan 0.000 0.436 80 N N 0.369 118.954 118.700 -0.191 0.000 2.084 80 N HA -0.157 4.587 4.740 0.007 0.000 0.190 80 N C 1.555 176.708 175.510 -0.594 0.000 1.030 80 N CA 0.936 53.772 53.050 -0.356 0.000 0.849 80 N CB -0.128 38.079 38.487 -0.466 0.000 1.012 80 N HN 0.021 nan 8.380 nan 0.000 0.423 81 L N 0.727 121.583 121.223 -0.611 0.000 2.291 81 L HA 0.018 4.362 4.340 0.007 0.000 0.214 81 L C 2.303 179.048 176.870 -0.208 0.000 1.120 81 L CA 0.891 55.374 54.840 -0.595 0.000 0.799 81 L CB -0.293 41.169 42.059 -0.995 0.000 0.925 81 L HN 0.093 nan 8.230 nan 0.000 0.446 82 R N -0.447 119.981 120.500 -0.119 0.000 2.081 82 R HA -0.137 4.207 4.340 0.007 0.000 0.235 82 R C 2.207 178.544 176.300 0.060 0.000 1.131 82 R CA 1.519 57.615 56.100 -0.008 0.000 0.960 82 R CB -0.531 29.784 30.300 0.024 0.000 0.856 82 R HN 0.403 nan 8.270 nan 0.000 0.436 83 G N -0.624 108.207 108.800 0.052 0.000 2.424 83 G HA2 -0.248 3.716 3.960 0.007 0.000 0.214 83 G HA3 -0.248 3.716 3.960 0.007 0.000 0.214 83 G C 0.874 175.890 174.900 0.194 0.000 1.202 83 G CA 0.510 45.678 45.100 0.114 0.000 0.793 83 G HN 0.273 nan 8.290 nan 0.000 0.534 84 Y N 0.226 120.499 120.300 -0.044 0.000 2.172 84 Y HA -0.211 4.343 4.550 0.005 0.000 0.280 84 Y C 2.397 178.172 175.900 -0.209 0.000 1.209 84 Y CA 0.944 58.960 58.100 -0.140 0.000 1.171 84 Y CB -0.857 37.494 38.460 -0.182 0.000 0.965 84 Y HN 0.372 nan 8.280 nan 0.000 0.520 85 Y N -1.233 119.130 120.300 0.104 0.000 2.497 85 Y HA 0.100 4.653 4.550 0.005 0.000 0.265 85 Y C 0.754 176.685 175.900 0.052 0.000 1.111 85 Y CA 0.220 58.362 58.100 0.071 0.000 1.288 85 Y CB -0.002 38.507 38.460 0.082 0.000 1.082 85 Y HN 0.101 nan 8.280 nan 0.000 0.536 86 N N 1.668 120.471 118.700 0.172 0.000 2.531 86 N HA -0.211 4.533 4.740 0.007 0.000 0.279 86 N C -1.455 174.126 175.510 0.119 0.000 1.267 86 N CA 0.413 53.532 53.050 0.114 0.000 0.663 86 N CB -0.766 37.769 38.487 0.079 0.000 0.886 86 N HN 0.457 nan 8.380 nan 0.000 0.544 87 Q N 0.591 120.455 119.800 0.107 0.000 2.359 87 Q HA 0.497 4.840 4.340 0.007 0.000 0.274 87 Q C -0.400 175.665 176.000 0.109 0.000 1.074 87 Q CA -0.786 55.083 55.803 0.109 0.000 0.810 87 Q CB 1.688 30.470 28.738 0.074 0.000 1.342 87 Q HN 0.574 nan 8.270 nan 0.000 0.427 88 S N -0.054 115.714 115.700 0.113 0.000 2.593 88 S HA 0.018 4.492 4.470 0.007 0.000 0.269 88 S C 0.773 175.442 174.600 0.115 0.000 1.334 88 S CA -0.341 57.915 58.200 0.093 0.000 1.015 88 S CB 0.652 63.895 63.200 0.072 0.000 0.912 88 S HN 0.813 nan 8.310 nan 0.000 0.541 89 E N 0.585 120.836 120.200 0.085 0.000 2.512 89 E HA 0.090 4.444 4.350 0.007 0.000 0.195 89 E C 1.484 178.118 176.600 0.057 0.000 1.083 89 E CA 0.431 56.880 56.400 0.083 0.000 0.873 89 E CB -0.384 29.352 29.700 0.061 0.000 0.897 89 E HN 0.691 nan 8.360 nan 0.000 0.514 90 A N 2.213 125.063 122.820 0.051 0.000 1.835 90 A HA 0.040 4.364 4.320 0.007 0.000 0.215 90 A C 1.719 179.297 177.584 -0.011 0.000 1.199 90 A CA 1.107 53.156 52.037 0.021 0.000 0.615 90 A CB -1.276 17.738 19.000 0.024 0.000 0.838 90 A HN 0.385 nan 8.150 nan 0.000 0.444 91 G N -0.386 108.412 108.800 -0.003 0.000 2.484 91 G HA2 0.363 4.327 3.960 0.007 0.000 0.235 91 G HA3 0.363 4.327 3.960 0.007 0.000 0.235 91 G C 0.043 174.720 174.900 -0.370 0.000 1.282 91 G CA 0.643 45.646 45.100 -0.161 0.000 0.857 91 G HN 0.461 nan 8.290 nan 0.000 0.571 92 S N 1.050 116.441 115.700 -0.516 0.000 2.462 92 S HA 0.557 5.031 4.470 0.007 0.000 0.294 92 S C -0.532 173.664 174.600 -0.673 0.000 1.144 92 S CA -0.828 57.123 58.200 -0.416 0.000 1.088 92 S CB 0.350 63.426 63.200 -0.207 0.000 1.009 92 S HN 0.615 nan 8.310 nan 0.000 0.484 93 H N 3.177 122.210 119.070 -0.061 0.000 2.821 93 H HA 0.516 5.075 4.556 0.005 0.000 0.373 93 H C -0.815 174.459 175.328 -0.090 0.000 1.165 93 H CA -0.625 55.337 56.048 -0.144 0.000 1.154 93 H CB 1.446 31.118 29.762 -0.149 0.000 1.765 93 H HN 0.494 nan 8.280 nan 0.000 0.549 94 I N 3.173 123.719 120.570 -0.041 0.000 2.436 94 I HA 0.284 4.458 4.170 0.007 0.000 0.289 94 I C -0.146 176.018 176.117 0.078 0.000 1.010 94 I CA -0.503 60.809 61.300 0.020 0.000 1.098 94 I CB 1.809 39.802 38.000 -0.012 0.000 1.266 94 I HN 0.241 nan 8.210 nan 0.000 0.434 95 I N 6.078 126.772 120.570 0.206 0.000 2.359 95 I HA 0.352 4.526 4.170 0.007 0.000 0.294 95 I C -0.236 176.043 176.117 0.270 0.000 0.987 95 I CA -0.425 61.044 61.300 0.281 0.000 1.225 95 I CB 1.372 39.590 38.000 0.365 0.000 1.366 95 I HN 0.529 nan 8.210 nan 0.000 0.466 96 Q N 5.579 125.537 119.800 0.264 0.000 2.348 96 Q HA 0.661 5.005 4.340 0.007 0.000 0.271 96 Q C -0.808 175.394 176.000 0.337 0.000 1.067 96 Q CA -0.938 55.024 55.803 0.265 0.000 0.839 96 Q CB 3.241 32.102 28.738 0.205 0.000 1.354 96 Q HN 0.480 nan 8.270 nan 0.000 0.447 97 R N 1.839 122.546 120.500 0.345 0.000 2.698 97 R HA 0.618 4.962 4.340 0.007 0.000 0.275 97 R C -1.882 174.546 176.300 0.214 0.000 1.001 97 R CA -0.580 55.727 56.100 0.344 0.000 0.896 97 R CB 1.784 32.366 30.300 0.469 0.000 1.218 97 R HN 0.759 nan 8.270 nan 0.000 0.462 98 M N 5.065 124.765 119.600 0.167 0.000 2.164 98 M HA 0.321 4.805 4.480 0.007 0.000 0.260 98 M C -2.126 174.193 176.300 0.032 0.000 0.974 98 M CA -0.658 54.604 55.300 -0.064 0.000 1.020 98 M CB 1.323 33.936 32.600 0.023 0.000 1.903 98 M HN 0.661 nan 8.290 nan 0.000 0.469 99 Y N 2.374 122.599 120.300 -0.126 0.000 2.524 99 Y HA 1.026 5.580 4.550 0.006 0.000 0.347 99 Y C -0.525 175.437 175.900 0.103 0.000 1.005 99 Y CA -0.394 57.731 58.100 0.041 0.000 1.025 99 Y CB 1.700 40.201 38.460 0.068 0.000 1.275 99 Y HN 0.770 nan 8.280 nan 0.000 0.460 100 G N -0.168 108.830 108.800 0.330 0.000 2.342 100 G HA2 0.456 4.420 3.960 0.007 0.000 0.297 100 G HA3 0.456 4.420 3.960 0.007 0.000 0.297 100 G C -1.847 173.230 174.900 0.294 0.000 1.313 100 G CA -0.515 44.758 45.100 0.289 0.000 0.830 100 G HN 1.490 nan 8.290 nan 0.000 0.506 101 c N -0.253 118.485 118.600 0.229 0.000 2.547 101 c HA 0.809 5.382 4.570 0.007 0.000 0.313 101 c C -1.074 173.112 174.090 0.161 0.000 1.191 101 c CA -1.398 55.030 56.329 0.165 0.000 1.474 101 c CB 1.377 43.937 42.510 0.084 0.000 2.081 101 c HN 0.617 nan 8.230 nan 0.000 0.476 102 D N 2.292 122.781 120.400 0.148 0.000 2.249 102 D HA 0.401 5.045 4.640 0.007 0.000 0.246 102 D C -0.465 175.883 176.300 0.080 0.000 1.114 102 D CA -0.008 54.066 54.000 0.124 0.000 0.854 102 D CB 1.744 42.625 40.800 0.134 0.000 1.132 102 D HN 0.583 nan 8.370 nan 0.000 0.461 103 L N 2.976 124.249 121.223 0.084 0.000 2.268 103 L HA 0.378 4.722 4.340 0.007 0.000 0.289 103 L C 0.899 177.795 176.870 0.044 0.000 1.064 103 L CA -0.073 54.807 54.840 0.067 0.000 0.824 103 L CB 0.696 42.815 42.059 0.099 0.000 1.202 103 L HN 0.410 nan 8.230 nan 0.000 0.433 104 G N 5.142 113.957 108.800 0.025 0.000 2.525 104 G HA2 0.263 4.227 3.960 0.007 0.000 0.276 104 G HA3 0.263 4.227 3.960 0.007 0.000 0.276 104 G C -1.843 173.062 174.900 0.009 0.000 1.388 104 G CA -0.367 44.739 45.100 0.011 0.000 1.050 104 G HN 0.597 nan 8.290 nan 0.000 0.520 105 P HA 0.024 nan 4.420 nan 0.000 0.215 105 P C 0.939 178.239 177.300 0.000 0.000 1.157 105 P CA 1.211 64.311 63.100 -0.001 0.000 0.856 105 P CB -0.016 31.681 31.700 -0.006 0.000 0.786 106 D N -0.539 119.859 120.400 -0.004 0.000 2.355 106 D HA 0.102 4.746 4.640 0.007 0.000 0.253 106 D C 1.121 177.417 176.300 -0.007 0.000 1.187 106 D CA 0.298 54.294 54.000 -0.007 0.000 0.900 106 D CB -1.585 39.209 40.800 -0.010 0.000 0.915 106 D HN 0.227 nan 8.370 nan 0.000 0.516 107 G N 0.295 109.095 108.800 0.000 0.000 2.305 107 G HA2 -0.310 3.654 3.960 0.007 0.000 0.287 107 G HA3 -0.310 3.654 3.960 0.007 0.000 0.287 107 G C 0.059 174.956 174.900 -0.006 0.000 1.036 107 G CA 0.065 45.166 45.100 0.002 0.000 0.887 107 G HN 0.399 nan 8.290 nan 0.000 0.505 108 R N -1.524 118.974 120.500 -0.004 0.000 2.905 108 R HA 0.569 4.913 4.340 0.007 0.000 0.260 108 R C 0.136 176.434 176.300 -0.004 0.000 1.086 108 R CA -1.561 54.533 56.100 -0.010 0.000 0.978 108 R CB 0.466 30.757 30.300 -0.016 0.000 1.215 108 R HN 0.375 nan 8.270 nan 0.000 0.480 109 L N 2.292 123.508 121.223 -0.011 0.000 2.700 109 L HA -0.095 4.249 4.340 0.007 0.000 0.272 109 L C 1.118 177.981 176.870 -0.012 0.000 1.176 109 L CA 0.247 55.081 54.840 -0.010 0.000 0.961 109 L CB 0.132 42.176 42.059 -0.025 0.000 1.249 109 L HN 0.567 nan 8.230 nan 0.000 0.487 110 L N 5.747 126.970 121.223 -0.001 0.000 2.049 110 L HA 0.166 4.510 4.340 0.007 0.000 0.203 110 L C 0.874 177.729 176.870 -0.025 0.000 1.074 110 L CA 1.296 56.133 54.840 -0.004 0.000 0.749 110 L CB -0.226 41.841 42.059 0.013 0.000 0.907 110 L HN 0.879 nan 8.230 nan 0.000 0.439 111 R N -1.649 118.828 120.500 -0.038 0.000 2.629 111 R HA 0.590 4.934 4.340 0.007 0.000 0.266 111 R C -0.546 175.636 176.300 -0.198 0.000 1.051 111 R CA -0.388 55.637 56.100 -0.125 0.000 0.895 111 R CB 0.397 30.599 30.300 -0.164 0.000 1.246 111 R HN 0.061 nan 8.270 nan 0.000 0.459 112 G N 1.091 109.755 108.800 -0.227 0.000 2.477 112 G HA2 0.513 4.477 3.960 0.007 0.000 0.304 112 G HA3 0.513 4.477 3.960 0.007 0.000 0.304 112 G C -0.891 173.781 174.900 -0.379 0.000 1.175 112 G CA -0.420 44.578 45.100 -0.170 0.000 0.907 112 G HN 0.572 nan 8.290 nan 0.000 0.509 113 H N -0.218 118.923 119.070 0.119 0.000 2.851 113 H HA 0.490 5.049 4.556 0.006 0.000 0.372 113 H C -1.557 173.891 175.328 0.201 0.000 1.158 113 H CA -0.494 55.633 56.048 0.132 0.000 1.159 113 H CB 2.986 32.812 29.762 0.106 0.000 1.757 113 H HN 0.532 nan 8.280 nan 0.000 0.546 114 D N 2.133 122.736 120.400 0.339 0.000 2.484 114 D HA 0.117 4.761 4.640 0.007 0.000 0.206 114 D C -1.234 175.286 176.300 0.368 0.000 1.322 114 D CA -0.331 53.882 54.000 0.356 0.000 0.913 114 D CB 1.336 42.337 40.800 0.334 0.000 1.559 114 D HN 0.544 nan 8.370 nan 0.000 0.565 115 Q N 1.146 121.149 119.800 0.338 0.000 2.347 115 Q HA 0.648 4.992 4.340 0.007 0.000 0.271 115 Q C -0.916 175.289 176.000 0.342 0.000 1.064 115 Q CA -0.815 55.183 55.803 0.325 0.000 0.800 115 Q CB 2.498 31.387 28.738 0.252 0.000 1.304 115 Q HN 0.175 nan 8.270 nan 0.000 0.438 116 S N 0.876 116.799 115.700 0.371 0.000 2.537 116 S HA 0.887 5.361 4.470 0.007 0.000 0.301 116 S C -1.091 173.724 174.600 0.359 0.000 1.092 116 S CA -0.693 57.735 58.200 0.380 0.000 1.048 116 S CB 1.597 65.053 63.200 0.427 0.000 1.053 116 S HN 0.658 nan 8.310 nan 0.000 0.501 117 A N 1.846 124.856 122.820 0.315 0.000 2.435 117 A HA 0.747 5.071 4.320 0.007 0.000 0.304 117 A C -2.002 175.739 177.584 0.261 0.000 1.064 117 A CA -0.533 51.681 52.037 0.295 0.000 0.727 117 A CB 1.110 20.243 19.000 0.221 0.000 1.284 117 A HN 0.735 nan 8.150 nan 0.000 0.415 118 Y N 1.420 121.761 120.300 0.068 0.000 2.328 118 Y HA 0.425 4.978 4.550 0.005 0.000 0.336 118 Y C -0.220 175.665 175.900 -0.024 0.000 0.960 118 Y CA -0.907 57.152 58.100 -0.069 0.000 1.134 118 Y CB 1.012 39.329 38.460 -0.238 0.000 1.166 118 Y HN 0.889 nan 8.280 nan 0.000 0.464 119 D N 4.196 124.390 120.400 -0.343 0.000 2.837 119 D HA -0.202 4.442 4.640 0.007 0.000 0.230 119 D C 1.255 177.502 176.300 -0.087 0.000 1.152 119 D CA 1.790 55.627 54.000 -0.273 0.000 0.736 119 D CB -1.264 39.299 40.800 -0.395 0.000 1.084 119 D HN 1.211 nan 8.370 nan 0.000 0.429 120 G N -0.400 108.395 108.800 -0.009 0.000 2.234 120 G HA2 -0.368 3.596 3.960 0.007 0.000 0.260 120 G HA3 -0.368 3.596 3.960 0.007 0.000 0.260 120 G C 0.232 175.170 174.900 0.063 0.000 0.987 120 G CA 0.858 45.977 45.100 0.031 0.000 0.625 120 G HN 0.729 nan 8.290 nan 0.000 0.532 121 K N 0.963 121.411 120.400 0.081 0.000 2.159 121 K HA 0.585 4.909 4.320 0.007 0.000 0.266 121 K C -1.024 175.688 176.600 0.188 0.000 0.975 121 K CA -0.837 55.521 56.287 0.119 0.000 0.865 121 K CB 1.571 34.137 32.500 0.109 0.000 1.087 121 K HN -0.009 nan 8.250 nan 0.000 0.446 122 D N 2.139 122.644 120.400 0.175 0.000 2.586 122 D HA -0.108 4.536 4.640 0.007 0.000 0.234 122 D C -0.212 176.247 176.300 0.266 0.000 1.132 122 D CA 0.580 54.703 54.000 0.204 0.000 0.860 122 D CB 0.169 41.060 40.800 0.151 0.000 1.159 122 D HN 0.541 nan 8.370 nan 0.000 0.490 123 Y N 3.004 123.396 120.300 0.153 0.000 2.610 123 Y HA 0.421 4.975 4.550 0.007 0.000 0.234 123 Y C 0.317 176.269 175.900 0.087 0.000 1.050 123 Y CA 0.050 58.231 58.100 0.135 0.000 1.381 123 Y CB 0.328 38.875 38.460 0.144 0.000 1.187 123 Y HN 0.427 nan 8.280 nan 0.000 0.495 124 I N 0.463 121.132 120.570 0.166 0.000 2.892 124 I HA 0.690 4.864 4.170 0.007 0.000 0.306 124 I C -1.657 174.636 176.117 0.293 0.000 1.078 124 I CA -1.104 60.241 61.300 0.074 0.000 1.032 124 I CB 2.110 40.011 38.000 -0.166 0.000 1.229 124 I HN 0.286 nan 8.210 nan 0.000 0.435 125 A N 5.359 128.410 122.820 0.385 0.000 2.540 125 A HA 0.550 4.874 4.320 0.007 0.000 0.297 125 A C -1.771 176.141 177.584 0.547 0.000 1.056 125 A CA -0.493 51.814 52.037 0.450 0.000 0.700 125 A CB 1.411 20.584 19.000 0.290 0.000 1.280 125 A HN 0.595 nan 8.150 nan 0.000 0.398 126 L N 2.016 123.511 121.223 0.453 0.000 2.416 126 L HA 0.343 4.686 4.340 0.007 0.000 0.272 126 L C 0.139 177.008 176.870 -0.002 0.000 1.161 126 L CA 0.114 54.949 54.840 -0.009 0.000 0.845 126 L CB 0.053 41.994 42.059 -0.196 0.000 1.119 126 L HN 0.744 nan 8.230 nan 0.000 0.464 127 N N 2.791 121.432 118.700 -0.097 0.000 2.364 127 N HA 0.076 4.820 4.740 0.007 0.000 0.264 127 N C 0.695 176.155 175.510 -0.084 0.000 1.263 127 N CA -0.357 52.663 53.050 -0.050 0.000 0.959 127 N CB 0.244 38.702 38.487 -0.048 0.000 1.204 127 N HN 0.644 nan 8.380 nan 0.000 0.550 128 E N -0.061 120.104 120.200 -0.059 0.000 2.118 128 E HA -0.211 4.143 4.350 0.007 0.000 0.195 128 E C 0.602 177.148 176.600 -0.090 0.000 0.992 128 E CA 1.321 57.675 56.400 -0.077 0.000 0.804 128 E CB 0.022 29.694 29.700 -0.046 0.000 0.741 128 E HN 0.595 nan 8.360 nan 0.000 0.458 129 D N 0.295 120.644 120.400 -0.086 0.000 2.310 129 D HA -0.195 4.449 4.640 0.007 0.000 0.212 129 D C 0.761 176.992 176.300 -0.116 0.000 0.965 129 D CA 0.465 54.413 54.000 -0.088 0.000 0.879 129 D CB -0.373 40.382 40.800 -0.075 0.000 0.921 129 D HN 0.322 nan 8.370 nan 0.000 0.510 130 L N -0.128 121.000 121.223 -0.159 0.000 3.634 130 L HA -0.245 4.098 4.340 0.007 0.000 0.423 130 L C 0.463 177.194 176.870 -0.231 0.000 1.253 130 L CA 0.560 55.279 54.840 -0.202 0.000 0.885 130 L CB -2.635 39.342 42.059 -0.136 0.000 1.789 130 L HN 0.396 nan 8.230 nan 0.000 0.904 131 S N -3.832 111.705 115.700 -0.271 0.000 2.648 131 S HA 0.222 4.696 4.470 0.007 0.000 0.270 131 S C 0.251 174.689 174.600 -0.271 0.000 1.034 131 S CA 0.229 58.288 58.200 -0.235 0.000 1.376 131 S CB 0.809 63.936 63.200 -0.121 0.000 1.227 131 S HN 0.521 nan 8.310 nan 0.000 0.676 132 S N -0.161 115.339 115.700 -0.332 0.000 2.599 132 S HA 0.856 5.330 4.470 0.007 0.000 0.287 132 S C -1.274 173.124 174.600 -0.337 0.000 1.105 132 S CA -0.889 57.166 58.200 -0.241 0.000 0.899 132 S CB 0.889 64.048 63.200 -0.069 0.000 1.100 132 S HN 0.454 nan 8.310 nan 0.000 0.482 133 W N 0.194 121.539 121.300 0.075 0.000 2.671 133 W HA 0.642 5.307 4.660 0.008 0.000 0.360 133 W C -0.416 176.132 176.519 0.048 0.000 1.128 133 W CA -0.726 56.672 57.345 0.089 0.000 1.184 133 W CB 1.520 31.056 29.460 0.126 0.000 1.415 133 W HN 0.578 nan 8.180 nan 0.000 0.604 134 T N 1.921 116.668 114.554 0.321 0.000 2.934 134 T HA 0.561 4.914 4.350 0.007 0.000 0.328 134 T C -0.376 174.380 174.700 0.094 0.000 1.068 134 T CA -0.532 61.666 62.100 0.163 0.000 1.018 134 T CB 0.473 69.418 68.868 0.128 0.000 1.009 134 T HN 0.522 nan 8.240 nan 0.000 0.471 135 A N 2.155 124.982 122.820 0.012 0.000 2.362 135 A HA 0.708 5.032 4.320 0.007 0.000 0.276 135 A C 1.372 178.901 177.584 -0.091 0.000 1.153 135 A CA -0.392 51.573 52.037 -0.120 0.000 0.813 135 A CB 0.254 19.152 19.000 -0.169 0.000 1.081 135 A HN 0.953 nan 8.150 nan 0.000 0.507 136 A N 2.334 125.083 122.820 -0.118 0.000 2.030 136 A HA 0.335 4.659 4.320 0.007 0.000 0.215 136 A C 0.633 178.190 177.584 -0.045 0.000 1.164 136 A CA 1.403 53.415 52.037 -0.041 0.000 0.697 136 A CB -0.209 18.800 19.000 0.017 0.000 0.827 136 A HN 0.921 nan 8.150 nan 0.000 0.457 137 D N -4.961 115.373 120.400 -0.110 0.000 2.610 137 D HA 0.355 4.999 4.640 0.007 0.000 0.271 137 D C 0.450 176.652 176.300 -0.164 0.000 1.174 137 D CA 0.079 54.029 54.000 -0.084 0.000 0.949 137 D CB 0.111 40.920 40.800 0.014 0.000 1.430 137 D HN -0.214 nan 8.370 nan 0.000 0.467 138 T N -0.456 114.006 114.554 -0.152 0.000 2.759 138 T HA -0.112 4.241 4.350 0.007 0.000 0.269 138 T C 1.783 176.314 174.700 -0.281 0.000 1.042 138 T CA 2.090 64.073 62.100 -0.194 0.000 1.140 138 T CB -0.488 68.281 68.868 -0.166 0.000 0.864 138 T HN 0.572 nan 8.240 nan 0.000 0.455 139 A N 1.311 123.931 122.820 -0.333 0.000 1.873 139 A HA 0.225 4.549 4.320 0.007 0.000 0.215 139 A C 2.645 180.107 177.584 -0.204 0.000 1.186 139 A CA 1.668 53.503 52.037 -0.336 0.000 0.616 139 A CB -1.078 17.595 19.000 -0.544 0.000 0.823 139 A HN 0.498 nan 8.150 nan 0.000 0.442 140 A N -0.702 121.861 122.820 -0.429 0.000 2.019 140 A HA -0.210 4.114 4.320 0.007 0.000 0.219 140 A C 2.066 179.361 177.584 -0.481 0.000 1.164 140 A CA 1.596 53.123 52.037 -0.851 0.000 0.644 140 A CB -0.526 17.808 19.000 -1.110 0.000 0.805 140 A HN 0.678 nan 8.150 nan 0.000 0.449 141 Q N -0.587 119.009 119.800 -0.341 0.000 2.167 141 Q HA -0.087 4.257 4.340 0.007 0.000 0.202 141 Q C 1.947 177.787 176.000 -0.266 0.000 0.970 141 Q CA 1.339 56.988 55.803 -0.257 0.000 0.855 141 Q CB -0.300 28.319 28.738 -0.198 0.000 0.911 141 Q HN 0.788 nan 8.270 nan 0.000 0.438 142 I N 0.229 120.599 120.570 -0.332 0.000 2.226 142 I HA -0.250 3.924 4.170 0.007 0.000 0.245 142 I C 2.133 178.094 176.117 -0.260 0.000 1.100 142 I CA 1.153 62.229 61.300 -0.373 0.000 1.374 142 I CB -0.484 37.045 38.000 -0.785 0.000 1.057 142 I HN 0.157 nan 8.210 nan 0.000 0.413 143 T N -0.038 114.371 114.554 -0.242 0.000 2.746 143 T HA -0.251 4.103 4.350 0.007 0.000 0.267 143 T C 1.856 176.193 174.700 -0.606 0.000 1.039 143 T CA 1.383 63.209 62.100 -0.457 0.000 1.142 143 T CB -0.275 68.207 68.868 -0.644 0.000 0.866 143 T HN 0.385 nan 8.240 nan 0.000 0.444 144 Q N 0.798 120.310 119.800 -0.481 0.000 2.014 144 Q HA -0.200 4.144 4.340 0.007 0.000 0.207 144 Q C 2.548 178.476 176.000 -0.119 0.000 0.993 144 Q CA 1.632 57.236 55.803 -0.331 0.000 0.850 144 Q CB -0.067 28.568 28.738 -0.172 0.000 0.916 144 Q HN 0.394 nan 8.270 nan 0.000 0.417 145 R N 0.251 120.696 120.500 -0.092 0.000 2.094 145 R HA -0.190 4.153 4.340 0.007 0.000 0.239 145 R C 2.480 178.792 176.300 0.019 0.000 1.137 145 R CA 1.998 58.085 56.100 -0.022 0.000 0.943 145 R CB -0.238 30.031 30.300 -0.051 0.000 0.850 145 R HN 0.175 nan 8.270 nan 0.000 0.433 146 K N -0.516 119.878 120.400 -0.011 0.000 2.044 146 K HA -0.215 4.109 4.320 0.007 0.000 0.210 146 K C 1.722 178.448 176.600 0.210 0.000 1.049 146 K CA 1.791 58.120 56.287 0.070 0.000 0.927 146 K CB -0.125 32.403 32.500 0.046 0.000 0.713 146 K HN 0.218 nan 8.250 nan 0.000 0.443 147 W N 1.388 122.610 121.300 -0.131 0.000 2.467 147 W HA -0.002 4.663 4.660 0.007 0.000 0.275 147 W C 1.818 178.369 176.519 0.053 0.000 1.239 147 W CA 0.544 57.799 57.345 -0.149 0.000 1.266 147 W CB -0.368 28.770 29.460 -0.537 0.000 1.112 147 W HN 0.265 nan 8.180 nan 0.000 0.576 148 E N -0.205 120.169 120.200 0.290 0.000 2.072 148 E HA -0.099 4.255 4.350 0.007 0.000 0.190 148 E C 2.327 179.031 176.600 0.174 0.000 0.982 148 E CA 1.435 58.001 56.400 0.277 0.000 0.803 148 E CB -0.359 29.472 29.700 0.219 0.000 0.755 148 E HN 0.093 nan 8.360 nan 0.000 0.453 149 A N 0.960 123.858 122.820 0.129 0.000 2.014 149 A HA 0.061 4.385 4.320 0.007 0.000 0.218 149 A C 2.233 179.864 177.584 0.078 0.000 1.163 149 A CA 1.288 53.376 52.037 0.085 0.000 0.652 149 A CB -0.261 18.776 19.000 0.061 0.000 0.808 149 A HN 0.264 nan 8.150 nan 0.000 0.449 150 A N -1.255 121.622 122.820 0.094 0.000 2.072 150 A HA 0.244 4.568 4.320 0.007 0.000 0.216 150 A C 1.235 178.848 177.584 0.049 0.000 1.156 150 A CA 0.791 52.863 52.037 0.058 0.000 0.701 150 A CB -0.176 18.852 19.000 0.047 0.000 0.816 150 A HN 0.483 nan 8.150 nan 0.000 0.458 151 R N -2.058 118.500 120.500 0.097 0.000 3.532 151 R HA -0.153 4.191 4.340 0.007 0.000 0.284 151 R C 0.663 177.010 176.300 0.079 0.000 1.140 151 R CA 0.406 56.567 56.100 0.103 0.000 0.768 151 R CB -2.654 27.682 30.300 0.060 0.000 1.252 151 R HN 0.291 nan 8.270 nan 0.000 0.454 152 V N -0.487 119.470 119.914 0.073 0.000 2.317 152 V HA -0.381 3.743 4.120 0.007 0.000 0.251 152 V C 2.695 178.873 176.094 0.139 0.000 1.065 152 V CA 2.422 64.714 62.300 -0.013 0.000 1.049 152 V CB -0.654 30.977 31.823 -0.321 0.000 0.651 152 V HN 0.715 nan 8.190 nan 0.000 0.450 153 A N -0.330 122.680 122.820 0.317 0.000 1.948 153 A HA -0.297 4.027 4.320 0.007 0.000 0.220 153 A C 2.188 179.754 177.584 -0.031 0.000 1.177 153 A CA 2.194 54.254 52.037 0.037 0.000 0.636 153 A CB -0.479 18.462 19.000 -0.099 0.000 0.815 153 A HN 0.693 nan 8.150 nan 0.000 0.449 154 E N -0.509 119.698 120.200 0.012 0.000 2.107 154 E HA -0.031 4.323 4.350 0.007 0.000 0.191 154 E C 2.303 178.901 176.600 -0.004 0.000 0.982 154 E CA 0.808 57.205 56.400 -0.004 0.000 0.809 154 E CB -0.259 29.445 29.700 0.007 0.000 0.756 154 E HN 0.635 nan 8.360 nan 0.000 0.459 155 A N 1.652 124.468 122.820 -0.007 0.000 1.929 155 A HA -0.121 4.203 4.320 0.007 0.000 0.216 155 A C 2.078 179.663 177.584 0.002 0.000 1.176 155 A CA 0.810 52.838 52.037 -0.015 0.000 0.628 155 A CB -0.147 18.821 19.000 -0.053 0.000 0.816 155 A HN -0.006 nan 8.150 nan 0.000 0.444 156 R N -0.299 120.196 120.500 -0.007 0.000 2.073 156 R HA -0.106 4.238 4.340 0.007 0.000 0.234 156 R C 2.315 178.646 176.300 0.052 0.000 1.134 156 R CA 1.711 57.820 56.100 0.015 0.000 0.952 156 R CB -0.846 29.451 30.300 -0.005 0.000 0.850 156 R HN 0.672 nan 8.270 nan 0.000 0.433 157 R N 0.612 121.109 120.500 -0.005 0.000 2.081 157 R HA -0.084 4.260 4.340 0.007 0.000 0.235 157 R C 2.136 178.447 176.300 0.018 0.000 1.131 157 R CA 1.581 57.673 56.100 -0.013 0.000 0.960 157 R CB -0.293 29.979 30.300 -0.047 0.000 0.856 157 R HN 0.218 nan 8.270 nan 0.000 0.436 158 A N 0.087 122.926 122.820 0.032 0.000 1.917 158 A HA -0.251 4.073 4.320 0.007 0.000 0.219 158 A C 2.021 179.658 177.584 0.088 0.000 1.182 158 A CA 1.609 53.674 52.037 0.046 0.000 0.633 158 A CB -0.880 18.146 19.000 0.044 0.000 0.819 158 A HN 0.664 nan 8.150 nan 0.000 0.448 159 Y N 0.161 120.461 120.300 0.000 0.000 2.153 159 Y HA -0.048 4.506 4.550 0.007 0.000 0.289 159 Y C 1.959 177.898 175.900 0.065 0.000 1.127 159 Y CA 1.699 59.817 58.100 0.030 0.000 1.131 159 Y CB -0.427 38.034 38.460 0.001 0.000 0.995 159 Y HN 0.182 nan 8.280 nan 0.000 0.505 160 L N 0.215 121.414 121.223 -0.040 0.000 2.042 160 L HA -0.217 4.127 4.340 0.007 0.000 0.210 160 L C 2.379 179.179 176.870 -0.117 0.000 1.076 160 L CA 1.959 56.738 54.840 -0.103 0.000 0.749 160 L CB -0.494 41.589 42.059 0.040 0.000 0.893 160 L HN 0.306 nan 8.230 nan 0.000 0.432 161 E N -0.480 119.678 120.200 -0.070 0.000 2.076 161 E HA -0.071 4.283 4.350 0.007 0.000 0.190 161 E C 1.995 178.556 176.600 -0.065 0.000 0.979 161 E CA 0.789 57.155 56.400 -0.057 0.000 0.807 161 E CB -0.144 29.534 29.700 -0.037 0.000 0.761 161 E HN 0.530 nan 8.360 nan 0.000 0.454 162 G N 1.389 110.152 108.800 -0.062 0.000 2.629 162 G HA2 -0.127 3.837 3.960 0.007 0.000 0.213 162 G HA3 -0.127 3.837 3.960 0.007 0.000 0.213 162 G C 1.439 176.309 174.900 -0.051 0.000 1.425 162 G CA -0.057 45.020 45.100 -0.038 0.000 0.929 162 G HN 0.006 nan 8.290 nan 0.000 0.527 163 L N -0.191 121.014 121.223 -0.030 0.000 2.027 163 L HA -0.109 4.235 4.340 0.007 0.000 0.206 163 L C 3.086 179.966 176.870 0.018 0.000 1.074 163 L CA 1.068 55.964 54.840 0.092 0.000 0.745 163 L CB -0.642 41.599 42.059 0.303 0.000 0.898 163 L HN 0.483 nan 8.230 nan 0.000 0.433 164 c N -0.219 118.127 118.600 -0.424 0.000 2.376 164 c HA -0.197 4.377 4.570 0.007 0.000 0.275 164 c C 2.836 176.915 174.090 -0.018 0.000 1.200 164 c CA 1.186 57.338 56.329 -0.295 0.000 1.756 164 c CB -0.561 41.630 42.510 -0.532 0.000 2.050 164 c HN 0.365 nan 8.230 nan 0.000 0.460 165 V N 0.561 120.439 119.914 -0.061 0.000 2.343 165 V HA -0.198 3.926 4.120 0.007 0.000 0.247 165 V C 2.454 178.530 176.094 -0.031 0.000 1.051 165 V CA 2.444 64.731 62.300 -0.022 0.000 1.036 165 V CB -0.753 31.048 31.823 -0.037 0.000 0.654 165 V HN 0.616 nan 8.190 nan 0.000 0.451 166 E N -1.373 118.797 120.200 -0.050 0.000 2.051 166 E HA -0.263 4.091 4.350 0.007 0.000 0.192 166 E C 2.046 178.515 176.600 -0.219 0.000 0.991 166 E CA 1.813 58.133 56.400 -0.133 0.000 0.799 166 E CB -0.201 29.409 29.700 -0.149 0.000 0.748 166 E HN 0.719 nan 8.360 nan 0.000 0.449 167 W N 0.611 121.805 121.300 -0.176 0.000 2.453 167 W HA -0.062 4.603 4.660 0.007 0.000 0.289 167 W C 2.159 178.344 176.519 -0.557 0.000 1.215 167 W CA 0.120 57.239 57.345 -0.376 0.000 1.297 167 W CB -0.268 29.067 29.460 -0.209 0.000 1.113 167 W HN 0.116 nan 8.180 nan 0.000 0.551 168 L N 1.138 122.384 121.223 0.038 0.000 2.079 168 L HA -0.172 4.172 4.340 0.007 0.000 0.210 168 L C 2.237 179.077 176.870 -0.050 0.000 1.081 168 L CA 1.936 56.833 54.840 0.095 0.000 0.752 168 L CB -0.728 41.414 42.059 0.138 0.000 0.896 168 L HN -0.064 nan 8.230 nan 0.000 0.433 169 R N -0.754 119.679 120.500 -0.112 0.000 2.092 169 R HA -0.150 4.194 4.340 0.007 0.000 0.231 169 R C 2.440 178.618 176.300 -0.203 0.000 1.119 169 R CA 1.418 57.432 56.100 -0.144 0.000 0.970 169 R CB -0.340 29.882 30.300 -0.129 0.000 0.864 169 R HN 0.407 nan 8.270 nan 0.000 0.440 170 R N 0.104 120.420 120.500 -0.306 0.000 2.073 170 R HA -0.179 4.165 4.340 0.007 0.000 0.234 170 R C 1.803 177.995 176.300 -0.180 0.000 1.134 170 R CA 1.633 57.536 56.100 -0.328 0.000 0.952 170 R CB -0.249 29.713 30.300 -0.563 0.000 0.850 170 R HN 0.162 nan 8.270 nan 0.000 0.433 171 Y N 0.626 120.882 120.300 -0.073 0.000 2.200 171 Y HA -0.120 4.433 4.550 0.007 0.000 0.290 171 Y C 2.095 177.692 175.900 -0.504 0.000 1.137 171 Y CA 0.756 58.724 58.100 -0.220 0.000 1.163 171 Y CB -0.606 37.748 38.460 -0.178 0.000 0.988 171 Y HN 0.055 nan 8.280 nan 0.000 0.518 172 L N -0.240 120.840 121.223 -0.238 0.000 2.191 172 L HA -0.188 4.156 4.340 0.007 0.000 0.212 172 L C 2.327 179.016 176.870 -0.300 0.000 1.103 172 L CA 1.491 56.123 54.840 -0.347 0.000 0.769 172 L CB -0.188 41.679 42.059 -0.321 0.000 0.908 172 L HN 0.170 nan 8.230 nan 0.000 0.438 173 E N 0.311 120.380 120.200 -0.218 0.000 2.140 173 E HA -0.108 4.246 4.350 0.007 0.000 0.191 173 E C 1.582 178.095 176.600 -0.146 0.000 0.973 173 E CA 1.095 57.397 56.400 -0.162 0.000 0.829 173 E CB 0.061 29.685 29.700 -0.126 0.000 0.781 173 E HN 0.430 nan 8.360 nan 0.000 0.466 174 N N -1.115 117.502 118.700 -0.140 0.000 2.422 174 N HA 0.090 4.834 4.740 0.007 0.000 0.181 174 N C 0.819 176.284 175.510 -0.075 0.000 1.080 174 N CA 0.611 53.633 53.050 -0.046 0.000 0.893 174 N CB 0.569 39.106 38.487 0.083 0.000 0.973 174 N HN 0.162 nan 8.380 nan 0.000 0.456 175 G N 0.866 109.437 108.800 -0.382 0.000 3.969 175 G HA2 -0.008 3.956 3.960 0.007 0.000 0.291 175 G HA3 -0.008 3.956 3.960 0.007 0.000 0.291 175 G C 1.012 175.661 174.900 -0.418 0.000 1.016 175 G CA -0.389 44.383 45.100 -0.547 0.000 0.819 175 G HN 0.177 nan 8.290 nan 0.000 0.493 176 K N 0.895 121.126 120.400 -0.281 0.000 2.089 176 K HA -0.172 4.152 4.320 0.007 0.000 0.210 176 K C 1.552 178.074 176.600 -0.130 0.000 1.048 176 K CA 1.686 57.848 56.287 -0.208 0.000 0.926 176 K CB -0.259 32.155 32.500 -0.143 0.000 0.714 176 K HN 0.321 nan 8.250 nan 0.000 0.448 177 E N 0.395 120.542 120.200 -0.088 0.000 2.171 177 E HA -0.174 4.180 4.350 0.007 0.000 0.197 177 E C 1.906 178.483 176.600 -0.038 0.000 0.997 177 E CA 2.000 58.376 56.400 -0.040 0.000 0.810 177 E CB -0.146 29.545 29.700 -0.015 0.000 0.738 177 E HN 0.766 nan 8.360 nan 0.000 0.467 178 T N -1.328 113.183 114.554 -0.072 0.000 3.046 178 T HA 0.116 4.470 4.350 0.007 0.000 0.242 178 T C 2.034 176.665 174.700 -0.116 0.000 1.018 178 T CA -0.149 61.900 62.100 -0.085 0.000 1.131 178 T CB -0.245 68.595 68.868 -0.046 0.000 0.904 178 T HN -0.007 nan 8.240 nan 0.000 0.459 179 L N 0.703 121.836 121.223 -0.150 0.000 2.109 179 L HA 0.057 4.401 4.340 0.007 0.000 0.207 179 L C 2.863 179.757 176.870 0.039 0.000 1.086 179 L CA 0.977 55.762 54.840 -0.092 0.000 0.760 179 L CB -0.434 41.438 42.059 -0.311 0.000 0.910 179 L HN 0.216 nan 8.230 nan 0.000 0.437 180 Q N -0.203 119.587 119.800 -0.016 0.000 2.444 180 Q HA 0.034 4.378 4.340 0.007 0.000 0.206 180 Q C 0.637 176.721 176.000 0.140 0.000 0.948 180 Q CA 0.240 56.098 55.803 0.092 0.000 0.946 180 Q CB 0.346 29.087 28.738 0.006 0.000 1.027 180 Q HN 0.364 nan 8.270 nan 0.000 0.513 181 R N 0.371 120.942 120.500 0.119 0.000 2.474 181 R HA 0.558 4.902 4.340 0.007 0.000 0.295 181 R C -1.303 175.128 176.300 0.218 0.000 0.980 181 R CA -0.185 55.990 56.100 0.126 0.000 0.934 181 R CB 1.252 31.593 30.300 0.069 0.000 1.101 181 R HN -0.045 nan 8.270 nan 0.000 0.469 182 A N 3.520 126.470 122.820 0.217 0.000 2.303 182 A HA 0.335 4.659 4.320 0.007 0.000 0.320 182 A C -1.398 176.365 177.584 0.298 0.000 1.192 182 A CA -0.845 51.374 52.037 0.304 0.000 0.821 182 A CB 1.058 20.183 19.000 0.208 0.000 1.188 182 A HN 0.713 nan 8.150 nan 0.000 0.492 183 D N 4.749 125.382 120.400 0.388 0.000 2.317 183 D HA 0.410 5.054 4.640 0.007 0.000 0.234 183 D C -2.354 174.159 176.300 0.356 0.000 1.112 183 D CA -1.250 52.937 54.000 0.310 0.000 0.840 183 D CB 1.298 42.257 40.800 0.265 0.000 1.078 183 D HN 0.300 nan 8.370 nan 0.000 0.486 184 P HA 0.145 nan 4.420 nan 0.000 0.272 184 P C -2.546 174.779 177.300 0.043 0.000 1.223 184 P CA -1.284 61.898 63.100 0.136 0.000 0.784 184 P CB -0.172 31.602 31.700 0.123 0.000 0.923 185 P HA 0.112 nan 4.420 nan 0.000 0.268 185 P C -0.275 177.070 177.300 0.075 0.000 1.204 185 P CA 0.195 63.293 63.100 -0.003 0.000 0.768 185 P CB 0.501 32.067 31.700 -0.223 0.000 0.842 186 K N 2.478 122.968 120.400 0.150 0.000 2.263 186 K HA 0.267 4.591 4.320 0.007 0.000 0.282 186 K C -0.085 176.632 176.600 0.194 0.000 1.089 186 K CA -0.308 56.064 56.287 0.142 0.000 0.907 186 K CB 0.160 32.739 32.500 0.131 0.000 1.148 186 K HN 0.483 nan 8.250 nan 0.000 0.470 187 T N 1.743 116.393 114.554 0.160 0.000 2.824 187 T HA 0.398 4.752 4.350 0.007 0.000 0.280 187 T C -0.427 174.421 174.700 0.246 0.000 0.995 187 T CA -0.807 61.404 62.100 0.184 0.000 1.009 187 T CB 1.167 70.081 68.868 0.077 0.000 0.955 187 T HN 0.706 nan 8.240 nan 0.000 0.452 188 H N 0.108 119.285 119.070 0.179 0.000 3.012 188 H HA 0.667 5.227 4.556 0.006 0.000 0.367 188 H C -1.883 173.619 175.328 0.289 0.000 1.211 188 H CA -0.965 55.184 56.048 0.168 0.000 1.139 188 H CB 1.076 30.895 29.762 0.096 0.000 1.838 188 H HN 0.521 nan 8.280 nan 0.000 0.550 189 V N 1.267 121.308 119.914 0.211 0.000 2.834 189 V HA 0.513 4.637 4.120 0.007 0.000 0.313 189 V C 0.357 176.670 176.094 0.364 0.000 1.060 189 V CA -0.377 62.091 62.300 0.280 0.000 0.989 189 V CB 1.714 33.768 31.823 0.386 0.000 1.041 189 V HN 0.981 nan 8.190 nan 0.000 0.459 190 T N 1.222 115.958 114.554 0.304 0.000 2.916 190 T HA 0.581 4.935 4.350 0.007 0.000 0.305 190 T C -1.586 173.041 174.700 -0.122 0.000 1.119 190 T CA -0.498 61.711 62.100 0.182 0.000 1.008 190 T CB 1.230 70.258 68.868 0.266 0.000 1.129 190 T HN 0.967 nan 8.240 nan 0.000 0.480 191 H N 2.427 121.214 119.070 -0.471 0.000 2.667 191 H HA 0.630 5.190 4.556 0.007 0.000 0.353 191 H C -1.297 173.561 175.328 -0.784 0.000 1.072 191 H CA -0.616 55.002 56.048 -0.716 0.000 1.214 191 H CB 0.913 30.072 29.762 -1.006 0.000 1.600 191 H HN 0.592 nan 8.280 nan 0.000 0.527 192 H N 4.828 123.454 119.070 -0.740 0.000 3.108 192 H HA 0.203 4.763 4.556 0.007 0.000 0.329 192 H C -2.743 172.239 175.328 -0.577 0.000 0.978 192 H CA -2.154 53.606 56.048 -0.480 0.000 1.413 192 H CB 1.612 31.215 29.762 -0.267 0.000 1.670 192 H HN 0.619 nan 8.280 nan 0.000 0.512 193 P HA -0.069 nan 4.420 nan 0.000 0.257 193 P C 1.111 178.301 177.300 -0.183 0.000 1.189 193 P CA 0.274 63.235 63.100 -0.232 0.000 0.780 193 P CB 0.886 32.548 31.700 -0.063 0.000 0.772 194 V N 2.362 122.138 119.914 -0.229 0.000 2.300 194 V HA -0.099 4.025 4.120 0.007 0.000 0.241 194 V C 1.333 177.321 176.094 -0.176 0.000 1.034 194 V CA 1.815 63.996 62.300 -0.198 0.000 1.021 194 V CB -0.372 31.312 31.823 -0.232 0.000 0.662 194 V HN 0.470 nan 8.190 nan 0.000 0.458 195 S N -1.511 114.047 115.700 -0.237 0.000 2.647 195 S HA 0.275 4.749 4.470 0.007 0.000 0.284 195 S C 0.840 175.376 174.600 -0.106 0.000 1.134 195 S CA 0.206 58.296 58.200 -0.183 0.000 1.027 195 S CB 1.308 64.284 63.200 -0.373 0.000 1.180 195 S HN 0.637 nan 8.310 nan 0.000 0.521 196 D N 0.019 120.402 120.400 -0.028 0.000 3.260 196 D HA -0.223 4.421 4.640 0.007 0.000 0.205 196 D C 0.356 176.730 176.300 0.124 0.000 1.300 196 D CA 1.992 56.023 54.000 0.052 0.000 2.160 196 D CB -1.121 39.737 40.800 0.097 0.000 1.288 196 D HN 0.932 nan 8.370 nan 0.000 0.490 197 H N -0.172 118.884 119.070 -0.024 0.000 3.676 197 H HA 0.508 5.068 4.556 0.006 0.000 0.268 197 H C -0.214 175.088 175.328 -0.042 0.000 1.127 197 H CA -0.081 55.953 56.048 -0.022 0.000 1.162 197 H CB 0.201 29.953 29.762 -0.016 0.000 1.967 197 H HN 0.228 nan 8.280 nan 0.000 0.850 198 E N 0.711 120.668 120.200 -0.404 0.000 2.429 198 E HA 0.802 5.155 4.350 0.007 0.000 0.276 198 E C -1.440 174.975 176.600 -0.310 0.000 0.953 198 E CA -0.964 55.216 56.400 -0.367 0.000 0.787 198 E CB 3.013 32.419 29.700 -0.489 0.000 1.307 198 E HN 0.383 nan 8.360 nan 0.000 0.458 199 A N 0.668 123.281 122.820 -0.344 0.000 2.577 199 A HA 0.525 4.848 4.320 0.007 0.000 0.297 199 A C -0.782 176.514 177.584 -0.480 0.000 1.060 199 A CA -0.843 50.923 52.037 -0.452 0.000 0.697 199 A CB 1.302 19.935 19.000 -0.611 0.000 1.281 199 A HN 0.494 nan 8.150 nan 0.000 0.402 200 T N 0.430 114.712 114.554 -0.454 0.000 2.897 200 T HA 0.629 4.983 4.350 0.007 0.000 0.294 200 T C -0.181 174.213 174.700 -0.511 0.000 1.004 200 T CA -0.322 61.528 62.100 -0.417 0.000 1.106 200 T CB 0.439 69.140 68.868 -0.277 0.000 0.949 200 T HN 0.492 nan 8.240 nan 0.000 0.520 201 L N 2.608 123.503 121.223 -0.547 0.000 2.298 201 L HA 0.529 4.873 4.340 0.007 0.000 0.284 201 L C 0.404 177.128 176.870 -0.242 0.000 1.013 201 L CA -0.833 53.709 54.840 -0.496 0.000 0.824 201 L CB 1.622 43.198 42.059 -0.805 0.000 1.221 201 L HN 0.618 nan 8.230 nan 0.000 0.418 202 R N 2.608 123.060 120.500 -0.079 0.000 2.295 202 R HA 0.394 4.738 4.340 0.007 0.000 0.324 202 R C -1.032 175.348 176.300 0.134 0.000 0.968 202 R CA -0.375 55.685 56.100 -0.067 0.000 0.837 202 R CB 1.354 31.435 30.300 -0.364 0.000 1.133 202 R HN 0.662 nan 8.270 nan 0.000 0.450 203 c N 6.775 125.515 118.600 0.233 0.000 2.265 203 c HA 0.491 5.065 4.570 0.007 0.000 0.332 203 c C -0.825 173.233 174.090 -0.053 0.000 1.248 203 c CA -0.681 55.713 56.329 0.108 0.000 1.727 203 c CB -0.693 41.739 42.510 -0.130 0.000 2.348 203 c HN 0.865 nan 8.230 nan 0.000 0.519 204 W N 4.003 125.259 121.300 -0.074 0.000 2.512 204 W HA 0.610 5.274 4.660 0.006 0.000 0.335 204 W C -0.012 176.540 176.519 0.055 0.000 1.088 204 W CA -0.426 56.917 57.345 -0.003 0.000 1.236 204 W CB 1.367 30.701 29.460 -0.210 0.000 1.307 204 W HN 0.863 nan 8.180 nan 0.000 0.567 205 A N 4.155 127.219 122.820 0.406 0.000 2.457 205 A HA 0.753 5.077 4.320 0.007 0.000 0.283 205 A C -1.436 176.485 177.584 0.562 0.000 1.166 205 A CA -0.551 51.681 52.037 0.324 0.000 0.740 205 A CB 0.262 19.290 19.000 0.047 0.000 1.181 205 A HN 0.640 nan 8.150 nan 0.000 0.446 206 L N 1.129 122.645 121.223 0.488 0.000 2.319 206 L HA 0.757 5.100 4.340 0.007 0.000 0.267 206 L C 1.286 178.354 176.870 0.330 0.000 1.011 206 L CA -0.446 54.641 54.840 0.412 0.000 0.818 206 L CB 1.845 44.093 42.059 0.316 0.000 1.316 206 L HN 1.160 nan 8.230 nan 0.000 0.432 207 G N 1.697 110.601 108.800 0.173 0.000 2.341 207 G HA2 -0.304 3.659 3.960 0.007 0.000 0.292 207 G HA3 -0.304 3.659 3.960 0.007 0.000 0.292 207 G C -0.306 174.697 174.900 0.172 0.000 1.021 207 G CA 0.711 45.873 45.100 0.103 0.000 0.905 207 G HN 0.557 nan 8.290 nan 0.000 0.508 208 F N -1.645 118.410 119.950 0.175 0.000 2.440 208 F HA 0.868 5.399 4.527 0.006 0.000 0.328 208 F C -0.235 175.837 175.800 0.453 0.000 1.070 208 F CA -2.639 55.466 58.000 0.176 0.000 1.011 208 F CB 1.349 40.274 39.000 -0.126 0.000 1.226 208 F HN 0.167 nan 8.300 nan 0.000 0.491 209 Y N 2.753 123.405 120.300 0.586 0.000 2.442 209 Y HA 0.475 5.029 4.550 0.006 0.000 0.330 209 Y C -2.929 173.280 175.900 0.516 0.000 1.100 209 Y CA -2.281 56.147 58.100 0.546 0.000 1.034 209 Y CB 2.324 41.005 38.460 0.367 0.000 1.285 209 Y HN 0.539 nan 8.280 nan 0.000 0.440 210 P HA 0.217 nan 4.420 nan 0.000 0.289 210 P C -0.079 177.185 177.300 -0.060 0.000 1.299 210 P CA 0.318 63.101 63.100 -0.529 0.000 0.766 210 P CB 1.016 32.406 31.700 -0.518 0.000 1.226 211 A N -0.797 121.728 122.820 -0.491 0.000 2.015 211 A HA -0.127 4.197 4.320 0.007 0.000 0.219 211 A C 1.124 178.709 177.584 0.001 0.000 1.163 211 A CA 1.079 52.846 52.037 -0.450 0.000 0.646 211 A CB -1.234 17.181 19.000 -0.975 0.000 0.806 211 A HN 0.615 nan 8.150 nan 0.000 0.448 212 E N 0.078 120.221 120.200 -0.094 0.000 2.498 212 E HA 0.332 4.686 4.350 0.007 0.000 0.252 212 E C -0.508 176.083 176.600 -0.015 0.000 1.025 212 E CA 0.513 56.864 56.400 -0.082 0.000 0.938 212 E CB -0.272 29.342 29.700 -0.143 0.000 0.947 212 E HN 0.431 nan 8.360 nan 0.000 0.478 213 I N 3.085 123.631 120.570 -0.040 0.000 3.093 213 I HA 0.396 4.570 4.170 0.007 0.000 0.308 213 I C -1.272 174.788 176.117 -0.095 0.000 1.303 213 I CA -0.526 60.719 61.300 -0.090 0.000 0.975 213 I CB 2.429 40.227 38.000 -0.337 0.000 1.286 213 I HN 0.459 nan 8.210 nan 0.000 0.459 214 T N 5.477 119.970 114.554 -0.103 0.000 3.078 214 T HA 0.459 4.813 4.350 0.007 0.000 0.328 214 T C -1.142 173.504 174.700 -0.090 0.000 0.987 214 T CA -0.261 61.791 62.100 -0.080 0.000 1.049 214 T CB 0.710 69.544 68.868 -0.057 0.000 1.011 214 T HN 0.124 nan 8.240 nan 0.000 0.463 215 L N 4.360 125.526 121.223 -0.096 0.000 2.276 215 L HA 0.639 4.983 4.340 0.007 0.000 0.286 215 L C 0.590 177.408 176.870 -0.086 0.000 1.024 215 L CA -0.122 54.647 54.840 -0.119 0.000 0.826 215 L CB 1.156 43.142 42.059 -0.122 0.000 1.211 215 L HN 0.758 nan 8.230 nan 0.000 0.422 216 T N -1.499 112.998 114.554 -0.095 0.000 2.893 216 T HA 0.583 4.937 4.350 0.007 0.000 0.293 216 T C -0.842 173.844 174.700 -0.023 0.000 1.027 216 T CA -0.785 61.311 62.100 -0.007 0.000 0.988 216 T CB 0.924 69.812 68.868 0.034 0.000 1.043 216 T HN 0.274 nan 8.240 nan 0.000 0.461 217 W N 1.052 122.435 121.300 0.137 0.000 2.449 217 W HA 0.601 5.264 4.660 0.006 0.000 0.331 217 W C 0.284 176.925 176.519 0.203 0.000 1.119 217 W CA -0.514 56.943 57.345 0.186 0.000 1.240 217 W CB 1.535 31.093 29.460 0.164 0.000 1.251 217 W HN 0.604 nan 8.180 nan 0.000 0.576 218 Q N 2.149 122.289 119.800 0.566 0.000 2.274 218 Q HA 0.226 4.569 4.340 0.007 0.000 0.268 218 Q C 0.763 176.877 176.000 0.191 0.000 1.015 218 Q CA -0.709 55.290 55.803 0.326 0.000 0.775 218 Q CB 2.632 31.520 28.738 0.250 0.000 1.256 218 Q HN 0.549 nan 8.270 nan 0.000 0.442 219 R N 1.502 121.992 120.500 -0.017 0.000 2.080 219 R HA -0.015 4.329 4.340 0.007 0.000 0.222 219 R C 0.035 176.229 176.300 -0.176 0.000 1.107 219 R CA 1.498 57.374 56.100 -0.373 0.000 0.980 219 R CB 0.588 30.654 30.300 -0.389 0.000 0.879 219 R HN 0.632 nan 8.270 nan 0.000 0.439 220 D N -3.052 117.311 120.400 -0.062 0.000 3.389 220 D HA 0.167 4.811 4.640 0.007 0.000 0.214 220 D C 0.887 177.182 176.300 -0.009 0.000 1.412 220 D CA 0.028 54.009 54.000 -0.032 0.000 1.099 220 D CB -0.363 40.417 40.800 -0.033 0.000 1.232 220 D HN 0.145 nan 8.370 nan 0.000 0.604 221 G N -0.121 108.671 108.800 -0.014 0.000 2.551 221 G HA2 -0.018 3.946 3.960 0.007 0.000 0.216 221 G HA3 -0.018 3.946 3.960 0.007 0.000 0.216 221 G C 0.301 175.189 174.900 -0.020 0.000 1.137 221 G CA 0.312 45.399 45.100 -0.022 0.000 0.798 221 G HN 0.394 nan 8.290 nan 0.000 0.536 222 E N 1.192 121.388 120.200 -0.006 0.000 2.266 222 E HA 0.403 4.757 4.350 0.007 0.000 0.277 222 E C -1.180 175.435 176.600 0.025 0.000 1.018 222 E CA -0.939 55.464 56.400 0.004 0.000 0.840 222 E CB 1.289 30.993 29.700 0.008 0.000 1.082 222 E HN -0.137 nan 8.360 nan 0.000 0.395 223 D N 1.853 122.271 120.400 0.029 0.000 2.400 223 D HA -0.027 4.616 4.640 0.007 0.000 0.238 223 D C 0.180 176.535 176.300 0.090 0.000 1.157 223 D CA 0.166 54.202 54.000 0.060 0.000 0.889 223 D CB 0.719 41.545 40.800 0.043 0.000 1.199 223 D HN 0.385 nan 8.370 nan 0.000 0.436 224 Q N 0.881 120.768 119.800 0.146 0.000 2.237 224 Q HA 0.048 4.392 4.340 0.007 0.000 0.252 224 Q C 1.179 177.257 176.000 0.132 0.000 0.877 224 Q CA -0.033 55.866 55.803 0.160 0.000 1.011 224 Q CB 0.009 28.898 28.738 0.252 0.000 1.118 224 Q HN 0.605 nan 8.270 nan 0.000 0.458 225 T N -2.032 112.579 114.554 0.095 0.000 2.685 225 T HA -0.218 4.136 4.350 0.007 0.000 0.268 225 T C 0.889 175.623 174.700 0.056 0.000 1.034 225 T CA 1.198 63.340 62.100 0.069 0.000 1.149 225 T CB 0.026 68.920 68.868 0.044 0.000 0.860 225 T HN 0.115 nan 8.240 nan 0.000 0.449 226 Q N 2.677 122.507 119.800 0.050 0.000 2.430 226 Q HA 0.321 4.665 4.340 0.007 0.000 0.245 226 Q C -1.233 174.797 176.000 0.050 0.000 1.021 226 Q CA -0.286 55.541 55.803 0.040 0.000 0.867 226 Q CB 0.795 29.550 28.738 0.029 0.000 1.210 226 Q HN 0.592 nan 8.270 nan 0.000 0.487 227 D N 1.628 122.055 120.400 0.045 0.000 2.389 227 D HA 0.113 4.757 4.640 0.007 0.000 0.256 227 D C -0.814 175.507 176.300 0.035 0.000 1.239 227 D CA -0.468 53.551 54.000 0.032 0.000 0.925 227 D CB 1.398 42.206 40.800 0.012 0.000 1.145 227 D HN 0.220 nan 8.370 nan 0.000 0.542 228 T N 0.622 115.219 114.554 0.072 0.000 2.837 228 T HA 0.147 4.501 4.350 0.007 0.000 0.285 228 T C -0.370 174.385 174.700 0.091 0.000 0.984 228 T CA -0.426 61.740 62.100 0.111 0.000 1.049 228 T CB 1.491 70.496 68.868 0.228 0.000 0.947 228 T HN 0.270 nan 8.240 nan 0.000 0.472 229 E N 4.353 124.622 120.200 0.114 0.000 2.115 229 E HA 0.356 4.710 4.350 0.007 0.000 0.282 229 E C -1.325 175.309 176.600 0.058 0.000 0.987 229 E CA -0.652 55.807 56.400 0.098 0.000 0.797 229 E CB 0.848 30.646 29.700 0.163 0.000 1.086 229 E HN 0.435 nan 8.360 nan 0.000 0.397 230 L N 5.747 126.913 121.223 -0.096 0.000 2.341 230 L HA 0.331 4.675 4.340 0.007 0.000 0.278 230 L C -0.696 175.926 176.870 -0.414 0.000 1.005 230 L CA -0.808 53.896 54.840 -0.228 0.000 0.818 230 L CB 1.689 43.681 42.059 -0.112 0.000 1.259 230 L HN 0.319 nan 8.230 nan 0.000 0.418 231 V N 0.998 120.480 119.914 -0.720 0.000 2.837 231 V HA 0.539 4.663 4.120 0.007 0.000 0.310 231 V C 0.248 176.126 176.094 -0.360 0.000 1.059 231 V CA -0.938 60.978 62.300 -0.639 0.000 1.004 231 V CB 1.151 32.376 31.823 -0.996 0.000 1.045 231 V HN 0.795 nan 8.190 nan 0.000 0.465 232 E N 1.345 121.405 120.200 -0.233 0.000 2.413 232 E HA 0.125 4.479 4.350 0.007 0.000 0.263 232 E C 0.056 176.600 176.600 -0.094 0.000 1.015 232 E CA 0.063 56.383 56.400 -0.132 0.000 0.916 232 E CB 0.514 30.161 29.700 -0.089 0.000 0.947 232 E HN 0.843 nan 8.360 nan 0.000 0.440 233 T N 4.152 118.686 114.554 -0.033 0.000 2.934 233 T HA 0.044 4.398 4.350 0.007 0.000 0.306 233 T C 0.302 175.055 174.700 0.088 0.000 1.042 233 T CA 0.309 62.445 62.100 0.061 0.000 1.145 233 T CB 0.135 69.047 68.868 0.074 0.000 0.982 233 T HN 0.421 nan 8.240 nan 0.000 0.544 234 R N 2.864 123.453 120.500 0.149 0.000 2.795 234 R HA 0.598 4.942 4.340 0.007 0.000 0.275 234 R C -3.263 173.139 176.300 0.170 0.000 0.981 234 R CA -2.503 53.679 56.100 0.138 0.000 0.917 234 R CB 1.305 31.657 30.300 0.086 0.000 1.202 234 R HN 0.275 nan 8.270 nan 0.000 0.469 235 P HA 0.097 nan 4.420 nan 0.000 0.280 235 P C -0.034 177.215 177.300 -0.085 0.000 1.244 235 P CA -0.178 62.863 63.100 -0.098 0.000 0.784 235 P CB 1.617 33.267 31.700 -0.082 0.000 0.913 236 A N 3.084 125.810 122.820 -0.157 0.000 1.970 236 A HA 0.263 4.587 4.320 0.007 0.000 0.216 236 A C 1.651 179.189 177.584 -0.077 0.000 1.170 236 A CA 1.502 53.491 52.037 -0.081 0.000 0.645 236 A CB -1.306 17.641 19.000 -0.088 0.000 0.816 236 A HN 0.708 nan 8.150 nan 0.000 0.447 237 G N -0.359 108.369 108.800 -0.121 0.000 2.179 237 G HA2 -0.218 3.746 3.960 0.007 0.000 0.220 237 G HA3 -0.218 3.746 3.960 0.007 0.000 0.220 237 G C 0.139 174.987 174.900 -0.087 0.000 0.990 237 G CA 0.819 45.865 45.100 -0.089 0.000 0.646 237 G HN 0.828 nan 8.290 nan 0.000 0.517 238 D N -0.983 119.353 120.400 -0.107 0.000 2.479 238 D HA 0.351 4.995 4.640 0.007 0.000 0.218 238 D C 1.239 177.477 176.300 -0.104 0.000 1.177 238 D CA -0.096 53.853 54.000 -0.085 0.000 0.830 238 D CB -0.005 40.759 40.800 -0.060 0.000 1.014 238 D HN 0.487 nan 8.370 nan 0.000 0.503 239 R N -1.274 119.124 120.500 -0.169 0.000 3.203 239 R HA -0.103 4.241 4.340 0.007 0.000 0.495 239 R C -0.005 176.130 176.300 -0.275 0.000 0.723 239 R CA 1.074 57.066 56.100 -0.181 0.000 1.336 239 R CB -2.440 27.823 30.300 -0.062 0.000 2.046 239 R HN 0.492 nan 8.270 nan 0.000 0.435 240 T N -1.970 112.398 114.554 -0.311 0.000 2.884 240 T HA 0.750 5.104 4.350 0.007 0.000 0.277 240 T C 0.083 174.370 174.700 -0.688 0.000 0.976 240 T CA -0.503 61.425 62.100 -0.286 0.000 0.956 240 T CB 1.181 69.986 68.868 -0.105 0.000 1.113 240 T HN 0.078 nan 8.240 nan 0.000 0.554 241 F N -0.537 119.163 119.950 -0.416 0.000 2.620 241 F HA 0.593 5.124 4.527 0.006 0.000 0.320 241 F C 0.364 175.648 175.800 -0.861 0.000 1.069 241 F CA -1.039 56.562 58.000 -0.665 0.000 0.953 241 F CB 2.469 40.979 39.000 -0.816 0.000 1.322 241 F HN 0.535 nan 8.300 nan 0.000 0.479 242 Q N 1.145 120.870 119.800 -0.124 0.000 2.451 242 Q HA 0.668 5.012 4.340 0.007 0.000 0.281 242 Q C -1.427 174.820 176.000 0.410 0.000 1.099 242 Q CA -1.294 54.654 55.803 0.242 0.000 0.806 242 Q CB 3.764 32.657 28.738 0.258 0.000 1.419 242 Q HN 0.560 nan 8.270 nan 0.000 0.427 243 K N 1.213 121.890 120.400 0.463 0.000 2.610 243 K HA 0.434 4.758 4.320 0.007 0.000 0.278 243 K C -2.038 174.625 176.600 0.105 0.000 0.964 243 K CA -0.612 55.788 56.287 0.188 0.000 0.859 243 K CB 1.758 34.370 32.500 0.187 0.000 1.434 243 K HN 0.729 nan 8.250 nan 0.000 0.410 244 W N 0.972 122.166 121.300 -0.176 0.000 3.031 244 W HA 0.834 5.498 4.660 0.007 0.000 0.337 244 W C -1.921 174.473 176.519 -0.208 0.000 1.187 244 W CA -1.084 56.042 57.345 -0.364 0.000 1.166 244 W CB 1.405 30.303 29.460 -0.936 0.000 1.437 244 W HN 0.676 nan 8.180 nan 0.000 0.551 245 A N 1.545 124.581 122.820 0.359 0.000 2.359 245 A HA 0.849 5.173 4.320 0.007 0.000 0.303 245 A C -1.297 176.699 177.584 0.688 0.000 1.066 245 A CA -0.523 51.761 52.037 0.413 0.000 0.730 245 A CB 1.182 20.297 19.000 0.192 0.000 1.211 245 A HN 1.254 nan 8.150 nan 0.000 0.439 246 A N 1.480 124.633 122.820 0.556 0.000 2.401 246 A HA 0.875 5.199 4.320 0.007 0.000 0.310 246 A C -0.478 177.065 177.584 -0.067 0.000 1.075 246 A CA -0.294 51.867 52.037 0.207 0.000 0.746 246 A CB 1.481 20.558 19.000 0.128 0.000 1.277 246 A HN 2.124 nan 8.150 nan 0.000 0.425 247 V N -0.366 119.278 119.914 -0.450 0.000 3.007 247 V HA 0.819 4.943 4.120 0.007 0.000 0.311 247 V C -0.104 175.709 176.094 -0.470 0.000 1.120 247 V CA -0.875 61.156 62.300 -0.448 0.000 0.980 247 V CB 1.117 32.574 31.823 -0.610 0.000 1.033 247 V HN 1.349 nan 8.190 nan 0.000 0.429 248 V N 1.667 121.381 119.914 -0.334 0.000 2.406 248 V HA 0.845 4.969 4.120 0.007 0.000 0.272 248 V C 0.280 176.152 176.094 -0.370 0.000 1.043 248 V CA -0.217 61.885 62.300 -0.331 0.000 0.915 248 V CB 0.701 32.393 31.823 -0.219 0.000 0.988 248 V HN 1.624 nan 8.190 nan 0.000 0.466 249 V N 2.399 122.043 119.914 -0.449 0.000 2.864 249 V HA 0.817 4.941 4.120 0.007 0.000 0.314 249 V C -2.793 173.162 176.094 -0.232 0.000 1.073 249 V CA -2.799 59.247 62.300 -0.423 0.000 0.956 249 V CB 1.846 33.183 31.823 -0.810 0.000 1.023 249 V HN 0.719 nan 8.190 nan 0.000 0.435 250 P HA 0.221 nan 4.420 nan 0.000 0.271 250 P C 0.041 177.325 177.300 -0.027 0.000 1.216 250 P CA 0.008 63.094 63.100 -0.022 0.000 0.776 250 P CB 0.599 32.334 31.700 0.059 0.000 0.881 251 S N 1.182 116.869 115.700 -0.021 0.000 3.944 251 S HA 0.262 4.736 4.470 0.007 0.000 0.215 251 S C 1.154 175.787 174.600 0.056 0.000 1.220 251 S CA -0.022 58.185 58.200 0.012 0.000 0.950 251 S CB -1.037 62.176 63.200 0.022 0.000 1.615 251 S HN 0.604 nan 8.310 nan 0.000 0.466 252 G N 0.831 109.673 108.800 0.069 0.000 2.613 252 G HA2 0.460 4.424 3.960 0.007 0.000 0.218 252 G HA3 0.460 4.424 3.960 0.007 0.000 0.218 252 G C 0.419 175.383 174.900 0.107 0.000 1.508 252 G CA 0.103 45.256 45.100 0.087 0.000 0.788 252 G HN 0.520 nan 8.290 nan 0.000 0.603 253 E N -1.555 118.726 120.200 0.135 0.000 3.872 253 E HA -0.139 4.215 4.350 0.007 0.000 0.447 253 E C 1.522 178.266 176.600 0.241 0.000 0.470 253 E CA 0.461 56.957 56.400 0.160 0.000 1.482 253 E CB -0.729 29.052 29.700 0.135 0.000 2.047 253 E HN 0.332 nan 8.360 nan 0.000 0.295 254 E N 1.413 121.739 120.200 0.210 0.000 2.152 254 E HA -0.177 4.177 4.350 0.007 0.000 0.192 254 E C 1.987 178.811 176.600 0.372 0.000 0.983 254 E CA 1.650 58.192 56.400 0.238 0.000 0.818 254 E CB -0.097 29.711 29.700 0.180 0.000 0.758 254 E HN 0.440 nan 8.360 nan 0.000 0.467 255 Q N 0.552 120.532 119.800 0.299 0.000 2.156 255 Q HA -0.287 4.057 4.340 0.007 0.000 0.211 255 Q C 1.852 177.976 176.000 0.207 0.000 0.995 255 Q CA 1.733 57.675 55.803 0.231 0.000 0.877 255 Q CB -0.492 28.339 28.738 0.154 0.000 0.920 255 Q HN 0.099 nan 8.270 nan 0.000 0.416 256 R N -0.525 120.085 120.500 0.183 0.000 2.346 256 R HA 0.061 4.405 4.340 0.007 0.000 0.199 256 R C -0.611 175.594 176.300 -0.159 0.000 1.015 256 R CA 0.197 56.293 56.100 -0.006 0.000 1.058 256 R CB 0.162 30.401 30.300 -0.102 0.000 0.921 256 R HN 0.270 nan 8.270 nan 0.000 0.475 257 Y N -0.858 119.543 120.300 0.169 0.000 2.350 257 Y HA 0.261 4.815 4.550 0.007 0.000 0.338 257 Y C -0.174 175.954 175.900 0.380 0.000 0.961 257 Y CA -0.884 57.374 58.100 0.263 0.000 1.100 257 Y CB 2.131 40.679 38.460 0.146 0.000 1.179 257 Y HN -0.112 nan 8.280 nan 0.000 0.454 258 T N -0.373 114.471 114.554 0.483 0.000 2.841 258 T HA 0.452 4.806 4.350 0.007 0.000 0.283 258 T C -0.657 173.955 174.700 -0.146 0.000 1.000 258 T CA -0.755 61.439 62.100 0.156 0.000 0.977 258 T CB 1.209 70.090 68.868 0.022 0.000 0.979 258 T HN 0.709 nan 8.240 nan 0.000 0.446 259 c N 3.043 121.254 118.600 -0.648 0.000 2.370 259 c HA 0.699 5.273 4.570 0.007 0.000 0.354 259 c C -0.738 172.810 174.090 -0.902 0.000 1.218 259 c CA -0.201 55.503 56.329 -1.043 0.000 2.154 259 c CB -0.589 41.181 42.510 -1.233 0.000 2.391 259 c HN 1.059 nan 8.230 nan 0.000 0.540 260 H N 2.672 121.547 119.070 -0.326 0.000 3.013 260 H HA 0.480 5.039 4.556 0.006 0.000 0.326 260 H C -0.313 174.913 175.328 -0.170 0.000 0.973 260 H CA -0.422 55.518 56.048 -0.179 0.000 1.369 260 H CB 1.346 31.041 29.762 -0.111 0.000 1.598 260 H HN 0.649 nan 8.280 nan 0.000 0.518 261 V N 1.238 121.114 119.914 -0.063 0.000 2.547 261 V HA 0.585 4.709 4.120 0.007 0.000 0.299 261 V C -0.348 175.721 176.094 -0.041 0.000 1.040 261 V CA -0.687 61.562 62.300 -0.085 0.000 0.913 261 V CB 1.984 33.730 31.823 -0.130 0.000 0.992 261 V HN 0.724 nan 8.190 nan 0.000 0.449 262 Q N 3.095 122.867 119.800 -0.046 0.000 2.337 262 Q HA 0.550 4.894 4.340 0.007 0.000 0.270 262 Q C -1.018 174.998 176.000 0.027 0.000 1.043 262 Q CA -0.550 55.246 55.803 -0.011 0.000 0.794 262 Q CB 2.679 31.403 28.738 -0.023 0.000 1.281 262 Q HN 0.990 nan 8.270 nan 0.000 0.446 263 H N 0.583 119.601 119.070 -0.086 0.000 3.448 263 H HA 0.308 4.868 4.556 0.006 0.000 0.311 263 H C -0.330 174.976 175.328 -0.037 0.000 1.666 263 H CA -0.429 55.569 56.048 -0.083 0.000 1.221 263 H CB 1.974 31.686 29.762 -0.084 0.000 1.749 263 H HN 0.679 nan 8.280 nan 0.000 0.659 264 E N -0.775 119.180 120.200 -0.408 0.000 2.485 264 E HA 0.130 4.484 4.350 0.007 0.000 0.213 264 E C 1.124 177.707 176.600 -0.028 0.000 0.923 264 E CA 0.249 56.520 56.400 -0.216 0.000 1.054 264 E CB 1.030 30.558 29.700 -0.287 0.000 1.077 264 E HN 0.650 nan 8.360 nan 0.000 0.509 265 G N 0.977 109.868 108.800 0.152 0.000 3.042 265 G HA2 0.169 4.132 3.960 0.007 0.000 0.212 265 G HA3 0.169 4.132 3.960 0.007 0.000 0.212 265 G C 0.347 175.351 174.900 0.174 0.000 1.166 265 G CA -0.147 45.087 45.100 0.224 0.000 0.767 265 G HN -0.036 nan 8.290 nan 0.000 0.546 266 L N 1.577 122.890 121.223 0.151 0.000 2.287 266 L HA 0.310 4.654 4.340 0.007 0.000 0.287 266 L C -0.939 175.965 176.870 0.056 0.000 1.022 266 L CA -1.826 53.070 54.840 0.094 0.000 0.814 266 L CB 2.223 44.334 42.059 0.086 0.000 1.217 266 L HN -0.048 nan 8.230 nan 0.000 0.420 267 P HA -0.098 nan 4.420 nan 0.000 0.215 267 P C -0.349 176.965 177.300 0.023 0.000 1.157 267 P CA 1.085 64.203 63.100 0.030 0.000 0.859 267 P CB 0.146 31.864 31.700 0.029 0.000 0.786 268 K N 0.939 121.355 120.400 0.025 0.000 2.244 268 K HA 0.450 4.774 4.320 0.007 0.000 0.260 268 K C -2.632 173.982 176.600 0.024 0.000 0.951 268 K CA -2.562 53.738 56.287 0.021 0.000 0.826 268 K CB 1.077 33.590 32.500 0.021 0.000 1.108 268 K HN -0.102 nan 8.250 nan 0.000 0.433 269 P HA -0.059 nan 4.420 nan 0.000 0.256 269 P C -0.494 176.824 177.300 0.031 0.000 1.189 269 P CA -0.327 62.788 63.100 0.024 0.000 0.808 269 P CB 0.217 31.930 31.700 0.020 0.000 0.793 270 L N 5.061 126.294 121.223 0.016 0.000 2.416 270 L HA 0.272 4.616 4.340 0.007 0.000 0.272 270 L C 0.610 177.466 176.870 -0.022 0.000 1.161 270 L CA 0.890 55.731 54.840 0.001 0.000 0.845 270 L CB 0.491 42.545 42.059 -0.008 0.000 1.119 270 L HN 0.480 nan 8.230 nan 0.000 0.464 271 T N 3.132 117.663 114.554 -0.038 0.000 2.848 271 T HA 0.725 5.079 4.350 0.007 0.000 0.285 271 T C -0.693 173.919 174.700 -0.148 0.000 0.995 271 T CA -0.767 61.251 62.100 -0.137 0.000 0.970 271 T CB 1.269 70.113 68.868 -0.041 0.000 0.976 271 T HN 0.358 nan 8.240 nan 0.000 0.441 272 L N 1.916 122.997 121.223 -0.236 0.000 2.333 272 L HA 0.787 5.131 4.340 0.007 0.000 0.263 272 L C 0.179 177.012 176.870 -0.061 0.000 1.014 272 L CA -0.753 54.016 54.840 -0.118 0.000 0.820 272 L CB 2.396 44.395 42.059 -0.099 0.000 1.352 272 L HN 0.764 nan 8.230 nan 0.000 0.421 273 R N -0.390 120.150 120.500 0.066 0.000 2.855 273 R HA 0.341 4.685 4.340 0.007 0.000 0.266 273 R C -1.802 174.671 176.300 0.288 0.000 1.034 273 R CA -0.811 55.409 56.100 0.199 0.000 0.944 273 R CB 1.680 32.077 30.300 0.161 0.000 1.219 273 R HN 0.575 nan 8.270 nan 0.000 0.474 274 W N 1.538 122.939 121.300 0.168 0.000 2.238 274 W HA 0.203 4.867 4.660 0.007 0.000 0.321 274 W C -0.722 175.839 176.519 0.071 0.000 1.293 274 W CA -0.020 57.401 57.345 0.127 0.000 1.204 274 W CB 0.762 30.294 29.460 0.121 0.000 1.167 274 W HN 0.382 nan 8.180 nan 0.000 0.553 275 E N 6.012 125.910 120.200 -0.505 0.000 2.182 275 E HA 0.300 4.654 4.350 0.007 0.000 0.258 275 E C -1.883 174.155 176.600 -0.936 0.000 0.879 275 E CA -1.604 54.449 56.400 -0.578 0.000 0.754 275 E CB 1.082 30.634 29.700 -0.245 0.000 1.162 275 E HN 0.244 nan 8.360 nan 0.000 0.419 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.547 63.100 -0.922 0.000 0.800 276 P CB 0.000 31.236 31.700 -0.773 0.000 0.726