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 3m85_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRFVMPGDRI GSAEEYVKGE GVYEEGGELF AAVAGKLIIK DRVAKVESIS DATA SEQUENCE PIPEIVKGDV VLGRVVDLRN SIALIEVSSK KGENRGPSNR GIGILHVSNV DATA SEQUENCE DEGYVKEISE AVGYLDILKA RVIGDNLRLS TKEEEMGVLR ALCSNCKTEM DATA SEQUENCE VREGDILKCP ECGRVEKRKI STDYGKGEW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.347 176.300 0.078 0.000 1.140 1 M CA 0.000 55.334 55.300 0.056 0.000 0.988 1 M CB 0.000 32.638 32.600 0.063 0.000 1.302 2 R N 2.391 122.934 120.500 0.072 0.000 2.339 2 R HA 0.062 4.403 4.340 0.002 0.000 0.199 2 R C 0.221 176.568 176.300 0.078 0.000 1.018 2 R CA 0.454 56.584 56.100 0.050 0.000 1.036 2 R CB -0.115 30.202 30.300 0.028 0.000 0.899 2 R HN 0.524 nan 8.270 nan 0.000 0.473 3 F N 1.881 121.820 119.950 -0.017 0.000 2.529 3 F HA 0.132 4.661 4.527 0.003 0.000 0.365 3 F C 0.145 175.937 175.800 -0.012 0.000 1.102 3 F CA -0.696 57.297 58.000 -0.012 0.000 1.271 3 F CB 0.676 39.672 39.000 -0.007 0.000 1.120 3 F HN -0.259 nan 8.300 nan 0.000 0.579 4 V N 5.549 124.918 119.914 -0.909 0.000 2.841 4 V HA 0.536 4.657 4.120 0.002 0.000 0.310 4 V C -0.614 174.969 176.094 -0.851 0.000 1.090 4 V CA -1.233 60.658 62.300 -0.682 0.000 0.930 4 V CB 1.778 33.412 31.823 -0.316 0.000 1.014 4 V HN 0.782 nan 8.190 nan 0.000 0.425 5 M N 4.270 123.584 119.600 -0.477 0.000 2.342 5 M HA 0.524 5.005 4.480 0.002 0.000 0.332 5 M C -2.539 173.700 176.300 -0.101 0.000 1.166 5 M CA -2.342 52.817 55.300 -0.236 0.000 1.086 5 M CB 1.291 33.852 32.600 -0.065 0.000 1.541 5 M HN 0.504 nan 8.290 nan 0.000 0.462 6 P HA 0.097 nan 4.420 nan 0.000 0.264 6 P C 0.674 178.028 177.300 0.089 0.000 1.193 6 P CA 0.893 64.023 63.100 0.050 0.000 0.763 6 P CB 0.527 32.255 31.700 0.047 0.000 0.810 7 G N 2.533 111.440 108.800 0.178 0.000 2.259 7 G HA2 -0.178 3.783 3.960 0.002 0.000 0.217 7 G HA3 -0.178 3.783 3.960 0.002 0.000 0.217 7 G C -0.100 174.965 174.900 0.274 0.000 1.001 7 G CA -0.277 44.947 45.100 0.207 0.000 0.627 7 G HN 0.507 nan 8.290 nan 0.000 0.501 8 D N 0.930 121.411 120.400 0.135 0.000 2.525 8 D HA 0.294 4.935 4.640 0.002 0.000 0.235 8 D C 0.885 177.186 176.300 0.002 0.000 1.137 8 D CA 0.203 54.235 54.000 0.054 0.000 0.868 8 D CB 0.487 41.261 40.800 -0.044 0.000 1.180 8 D HN 0.417 nan 8.370 nan 0.000 0.465 9 R N 2.838 123.265 120.500 -0.121 0.000 2.216 9 R HA 0.118 4.459 4.340 0.002 0.000 0.332 9 R C 0.629 176.720 176.300 -0.350 0.000 1.056 9 R CA -0.555 55.280 56.100 -0.442 0.000 0.901 9 R CB 0.281 30.382 30.300 -0.332 0.000 1.039 9 R HN 0.328 nan 8.270 nan 0.000 0.456 10 I N 2.615 122.930 120.570 -0.425 0.000 2.584 10 I HA 0.187 4.358 4.170 0.002 0.000 0.255 10 I C 1.270 177.229 176.117 -0.263 0.000 1.145 10 I CA 1.197 62.304 61.300 -0.323 0.000 1.462 10 I CB 0.019 37.821 38.000 -0.331 0.000 1.102 10 I HN 0.904 nan 8.210 nan 0.000 0.433 11 G N -1.305 107.341 108.800 -0.256 0.000 2.352 11 G HA2 0.186 4.147 3.960 0.002 0.000 0.283 11 G HA3 0.186 4.147 3.960 0.002 0.000 0.283 11 G C -1.091 173.760 174.900 -0.082 0.000 1.308 11 G CA -0.207 44.848 45.100 -0.076 0.000 0.892 11 G HN 0.002 nan 8.290 nan 0.000 0.504 12 S N -0.711 114.992 115.700 0.005 0.000 2.617 12 S HA 0.622 5.093 4.470 0.002 0.000 0.269 12 S C 1.648 176.256 174.600 0.012 0.000 1.292 12 S CA 0.874 59.064 58.200 -0.017 0.000 1.010 12 S CB 1.118 64.304 63.200 -0.024 0.000 0.944 12 S HN 1.837 nan 8.310 nan 0.000 0.536 13 A N 2.849 125.671 122.820 0.003 0.000 1.832 13 A HA -0.010 4.311 4.320 0.002 0.000 0.214 13 A C 1.739 179.322 177.584 -0.001 0.000 1.200 13 A CA 1.630 53.676 52.037 0.015 0.000 0.610 13 A CB -1.195 17.817 19.000 0.020 0.000 0.842 13 A HN 0.944 nan 8.150 nan 0.000 0.444 14 E N -0.320 119.869 120.200 -0.019 0.000 2.219 14 E HA -0.248 4.103 4.350 0.002 0.000 0.198 14 E C 1.931 178.482 176.600 -0.081 0.000 0.998 14 E CA 1.317 57.694 56.400 -0.038 0.000 0.818 14 E CB -0.121 29.557 29.700 -0.037 0.000 0.741 14 E HN 0.831 nan 8.360 nan 0.000 0.477 15 E N -0.244 119.889 120.200 -0.112 0.000 2.016 15 E HA -0.099 4.252 4.350 0.002 0.000 0.190 15 E C -0.146 176.211 176.600 -0.406 0.000 0.985 15 E CA 0.781 57.018 56.400 -0.272 0.000 0.802 15 E CB 0.244 29.789 29.700 -0.258 0.000 0.762 15 E HN 0.180 nan 8.360 nan 0.000 0.448 16 Y N -0.713 119.561 120.300 -0.044 0.000 2.524 16 Y HA 0.410 4.960 4.550 0.001 0.000 0.344 16 Y C -0.640 175.240 175.900 -0.034 0.000 1.012 16 Y CA -1.247 56.827 58.100 -0.042 0.000 1.068 16 Y CB 2.147 40.572 38.460 -0.058 0.000 1.249 16 Y HN -0.254 nan 8.280 nan 0.000 0.468 17 V N 3.590 123.600 119.914 0.160 0.000 2.370 17 V HA 0.159 4.280 4.120 0.002 0.000 0.279 17 V C -0.020 176.113 176.094 0.064 0.000 1.029 17 V CA -1.217 61.132 62.300 0.082 0.000 0.870 17 V CB 1.093 32.949 31.823 0.056 0.000 0.984 17 V HN 0.616 nan 8.190 nan 0.000 0.451 18 K N 4.220 124.649 120.400 0.047 0.000 2.484 18 K HA 0.272 4.593 4.320 0.002 0.000 0.280 18 K C 0.315 176.931 176.600 0.028 0.000 1.013 18 K CA 0.539 56.846 56.287 0.033 0.000 1.029 18 K CB 0.449 32.975 32.500 0.043 0.000 0.902 18 K HN 0.823 nan 8.250 nan 0.000 0.481 19 G N 3.100 111.910 108.800 0.017 0.000 3.251 19 G HA2 0.199 4.160 3.960 0.002 0.000 0.248 19 G HA3 0.199 4.160 3.960 0.002 0.000 0.248 19 G C -1.172 173.739 174.900 0.018 0.000 1.320 19 G CA -0.717 44.392 45.100 0.015 0.000 0.982 19 G HN 0.712 nan 8.290 nan 0.000 0.575 20 E N -0.601 119.608 120.200 0.014 0.000 2.413 20 E HA 0.347 4.698 4.350 0.002 0.000 0.263 20 E C 1.177 177.787 176.600 0.016 0.000 1.015 20 E CA 1.318 57.729 56.400 0.018 0.000 0.916 20 E CB 0.625 30.333 29.700 0.013 0.000 0.947 20 E HN 1.083 nan 8.360 nan 0.000 0.440 21 G N 1.652 110.470 108.800 0.030 0.000 2.199 21 G HA2 -0.260 3.701 3.960 0.002 0.000 0.254 21 G HA3 -0.260 3.701 3.960 0.002 0.000 0.254 21 G C 0.016 174.950 174.900 0.056 0.000 0.982 21 G CA 0.181 45.301 45.100 0.033 0.000 0.632 21 G HN 0.423 nan 8.290 nan 0.000 0.529 22 V N 0.985 120.935 119.914 0.060 0.000 2.604 22 V HA 0.746 4.867 4.120 0.002 0.000 0.305 22 V C -0.166 176.013 176.094 0.141 0.000 1.043 22 V CA -0.659 61.677 62.300 0.060 0.000 0.888 22 V CB 1.678 33.493 31.823 -0.015 0.000 0.995 22 V HN 0.709 nan 8.190 nan 0.000 0.429 23 Y N 1.898 122.246 120.300 0.081 0.000 2.562 23 Y HA 0.913 5.465 4.550 0.003 0.000 0.343 23 Y C -0.466 175.529 175.900 0.159 0.000 1.025 23 Y CA -1.289 56.864 58.100 0.088 0.000 1.082 23 Y CB 1.578 40.071 38.460 0.054 0.000 1.264 23 Y HN 0.724 nan 8.280 nan 0.000 0.478 24 E N 0.785 121.140 120.200 0.258 0.000 2.221 24 E HA 0.565 4.917 4.350 0.002 0.000 0.268 24 E C -1.471 175.308 176.600 0.298 0.000 0.933 24 E CA -0.902 55.620 56.400 0.202 0.000 0.809 24 E CB 2.214 31.988 29.700 0.124 0.000 1.190 24 E HN 0.786 nan 8.360 nan 0.000 0.406 25 E N 1.783 122.145 120.200 0.271 0.000 2.642 25 E HA 0.407 4.758 4.350 0.002 0.000 0.374 25 E C -0.585 176.125 176.600 0.184 0.000 0.961 25 E CA 0.185 56.708 56.400 0.206 0.000 0.748 25 E CB -0.069 29.748 29.700 0.195 0.000 1.516 25 E HN 1.085 nan 8.360 nan 0.000 0.388 26 G N 2.281 111.157 108.800 0.128 0.000 2.141 26 G HA2 -0.102 3.859 3.960 0.002 0.000 0.195 26 G HA3 -0.102 3.859 3.960 0.002 0.000 0.195 26 G C 0.889 175.847 174.900 0.096 0.000 1.012 26 G CA 0.359 45.522 45.100 0.106 0.000 0.696 26 G HN 1.606 nan 8.290 nan 0.000 0.508 27 G N -1.422 107.430 108.800 0.087 0.000 2.212 27 G HA2 -0.264 3.697 3.960 0.002 0.000 0.266 27 G HA3 -0.264 3.697 3.960 0.002 0.000 0.266 27 G C 0.201 175.127 174.900 0.042 0.000 0.978 27 G CA 1.071 46.206 45.100 0.057 0.000 0.632 27 G HN 0.944 nan 8.290 nan 0.000 0.537 28 E N 0.114 120.356 120.200 0.070 0.000 2.277 28 E HA 0.578 4.929 4.350 0.002 0.000 0.274 28 E C 0.728 177.278 176.600 -0.084 0.000 1.022 28 E CA -0.560 55.810 56.400 -0.049 0.000 0.853 28 E CB 1.251 30.884 29.700 -0.111 0.000 1.086 28 E HN 0.358 nan 8.360 nan 0.000 0.397 29 L N 2.394 123.467 121.223 -0.249 0.000 2.357 29 L HA 0.435 4.776 4.340 0.002 0.000 0.273 29 L C -0.292 176.214 176.870 -0.607 0.000 1.080 29 L CA -0.312 54.375 54.840 -0.256 0.000 0.803 29 L CB 0.319 42.279 42.059 -0.165 0.000 1.174 29 L HN 0.369 nan 8.230 nan 0.000 0.443 30 F N 0.197 119.840 119.950 -0.512 0.000 2.613 30 F HA 0.579 5.105 4.527 -0.001 0.000 0.314 30 F C 0.249 175.801 175.800 -0.413 0.000 1.075 30 F CA -0.796 56.852 58.000 -0.587 0.000 0.945 30 F CB 1.741 40.089 39.000 -1.088 0.000 1.310 30 F HN 0.388 nan 8.300 nan 0.000 0.467 31 A N 0.761 123.569 122.820 -0.020 0.000 2.354 31 A HA 0.603 4.924 4.320 0.002 0.000 0.281 31 A C 0.596 178.278 177.584 0.164 0.000 1.174 31 A CA 0.294 52.341 52.037 0.017 0.000 0.828 31 A CB 0.322 19.295 19.000 -0.046 0.000 1.099 31 A HN 1.001 nan 8.150 nan 0.000 0.516 32 A N 2.593 125.534 122.820 0.202 0.000 2.081 32 A HA 0.414 4.735 4.320 0.002 0.000 0.214 32 A C 0.930 178.571 177.584 0.095 0.000 1.158 32 A CA 1.320 53.501 52.037 0.240 0.000 0.724 32 A CB -0.390 18.745 19.000 0.224 0.000 0.826 32 A HN 1.898 nan 8.150 nan 0.000 0.463 33 V N -4.493 115.448 119.914 0.044 0.000 2.962 33 V HA 0.854 4.976 4.120 0.002 0.000 0.313 33 V C -0.110 175.953 176.094 -0.050 0.000 1.099 33 V CA -0.997 61.305 62.300 0.004 0.000 0.971 33 V CB 1.056 32.884 31.823 0.007 0.000 1.028 33 V HN 0.679 nan 8.190 nan 0.000 0.430 34 A N 1.824 124.610 122.820 -0.056 0.000 2.477 34 A HA 0.875 5.196 4.320 0.002 0.000 0.246 34 A C 0.814 178.349 177.584 -0.082 0.000 1.078 34 A CA 0.734 52.697 52.037 -0.123 0.000 0.770 34 A CB -0.250 18.742 19.000 -0.014 0.000 1.011 34 A HN 2.739 nan 8.150 nan 0.000 0.494 35 G N 0.947 109.646 108.800 -0.168 0.000 2.343 35 G HA2 0.311 4.272 3.960 0.002 0.000 0.289 35 G HA3 0.311 4.272 3.960 0.002 0.000 0.289 35 G C -0.848 174.022 174.900 -0.050 0.000 1.295 35 G CA -0.433 44.650 45.100 -0.028 0.000 0.869 35 G HN 0.855 nan 8.290 nan 0.000 0.522 36 K N 1.083 121.495 120.400 0.019 0.000 2.292 36 K HA 0.351 4.672 4.320 0.002 0.000 0.290 36 K C 0.245 176.828 176.600 -0.028 0.000 1.083 36 K CA -0.545 55.753 56.287 0.019 0.000 0.918 36 K CB 0.342 32.867 32.500 0.041 0.000 1.089 36 K HN 0.543 nan 8.250 nan 0.000 0.473 37 L N 6.815 128.002 121.223 -0.060 0.000 2.513 37 L HA 0.144 4.485 4.340 0.002 0.000 0.272 37 L C -0.714 176.118 176.870 -0.065 0.000 1.187 37 L CA 0.222 55.012 54.840 -0.083 0.000 0.895 37 L CB 0.240 42.229 42.059 -0.117 0.000 1.147 37 L HN 0.653 nan 8.230 nan 0.000 0.483 38 I N 5.958 126.490 120.570 -0.064 0.000 2.646 38 I HA 0.452 4.623 4.170 0.002 0.000 0.299 38 I C -0.473 175.604 176.117 -0.065 0.000 1.036 38 I CA -0.627 60.643 61.300 -0.050 0.000 1.074 38 I CB 2.345 40.329 38.000 -0.027 0.000 1.258 38 I HN 0.495 nan 8.210 nan 0.000 0.430 39 I N 4.968 125.507 120.570 -0.052 0.000 2.533 39 I HA 0.445 4.616 4.170 0.002 0.000 0.290 39 I C -0.756 175.365 176.117 0.006 0.000 1.056 39 I CA -0.639 60.636 61.300 -0.041 0.000 1.057 39 I CB 2.240 40.194 38.000 -0.076 0.000 1.240 39 I HN 0.525 nan 8.210 nan 0.000 0.423 40 K N 6.002 126.417 120.400 0.026 0.000 2.589 40 K HA 0.224 4.545 4.320 0.002 0.000 0.253 40 K C -1.246 175.378 176.600 0.040 0.000 0.974 40 K CA -0.386 55.919 56.287 0.029 0.000 0.835 40 K CB 1.384 33.893 32.500 0.015 0.000 1.272 40 K HN 0.624 nan 8.250 nan 0.000 0.444 41 D N 3.729 124.153 120.400 0.040 0.000 2.837 41 D HA -0.224 4.417 4.640 0.002 0.000 0.230 41 D C 0.396 176.724 176.300 0.047 0.000 1.152 41 D CA 1.536 55.556 54.000 0.033 0.000 0.736 41 D CB -0.674 40.139 40.800 0.022 0.000 1.084 41 D HN 0.987 nan 8.370 nan 0.000 0.429 42 R N -2.211 118.339 120.500 0.084 0.000 3.840 42 R HA -0.259 4.083 4.340 0.002 0.000 0.464 42 R C -0.469 175.937 176.300 0.176 0.000 0.986 42 R CA 1.147 57.324 56.100 0.128 0.000 1.305 42 R CB -1.340 28.979 30.300 0.031 0.000 1.950 42 R HN 0.213 nan 8.270 nan 0.000 0.526 43 V N 1.577 121.554 119.914 0.105 0.000 2.406 43 V HA 0.676 4.797 4.120 0.002 0.000 0.272 43 V C 0.112 176.225 176.094 0.031 0.000 1.043 43 V CA 0.303 62.645 62.300 0.070 0.000 0.915 43 V CB 1.165 33.011 31.823 0.038 0.000 0.988 43 V HN 0.313 nan 8.190 nan 0.000 0.466 44 A N 7.974 130.792 122.820 -0.004 0.000 2.249 44 A HA 0.720 5.041 4.320 0.002 0.000 0.314 44 A C -0.108 177.435 177.584 -0.069 0.000 1.290 44 A CA -0.641 51.335 52.037 -0.102 0.000 0.893 44 A CB 0.396 19.253 19.000 -0.238 0.000 1.165 44 A HN 0.928 nan 8.150 nan 0.000 0.530 45 K N 0.755 121.118 120.400 -0.062 0.000 2.352 45 K HA 0.833 5.154 4.320 0.002 0.000 0.240 45 K C -1.561 175.008 176.600 -0.052 0.000 1.017 45 K CA -0.794 55.468 56.287 -0.041 0.000 0.851 45 K CB 2.053 34.541 32.500 -0.020 0.000 1.261 45 K HN 0.241 nan 8.250 nan 0.000 0.451 46 V N 1.653 121.546 119.914 -0.036 0.000 2.447 46 V HA 0.184 4.305 4.120 0.002 0.000 0.292 46 V C -0.892 175.189 176.094 -0.021 0.000 1.021 46 V CA -0.821 61.454 62.300 -0.041 0.000 0.850 46 V CB 1.307 33.101 31.823 -0.049 0.000 1.005 46 V HN 0.796 nan 8.190 nan 0.000 0.426 47 E N 2.392 122.583 120.200 -0.016 0.000 2.328 47 E HA 0.153 4.504 4.350 0.002 0.000 0.265 47 E C 0.281 176.883 176.600 0.002 0.000 1.057 47 E CA 0.071 56.469 56.400 -0.002 0.000 0.916 47 E CB 0.926 30.629 29.700 0.005 0.000 0.993 47 E HN 0.630 nan 8.360 nan 0.000 0.446 48 S N 3.300 119.004 115.700 0.007 0.000 2.548 48 S HA 0.076 4.547 4.470 0.002 0.000 0.277 48 S C 1.178 175.793 174.600 0.025 0.000 1.315 48 S CA -0.735 57.472 58.200 0.011 0.000 1.050 48 S CB 0.351 63.559 63.200 0.012 0.000 0.918 48 S HN 0.579 nan 8.310 nan 0.000 0.497 49 I N 2.313 122.906 120.570 0.038 0.000 3.241 49 I HA 0.216 4.387 4.170 0.002 0.000 0.280 49 I C 0.611 176.751 176.117 0.039 0.000 1.320 49 I CA 0.283 61.614 61.300 0.053 0.000 1.413 49 I CB -0.258 37.795 38.000 0.087 0.000 1.060 49 I HN 0.423 nan 8.210 nan 0.000 0.500 50 S N 1.650 117.367 115.700 0.029 0.000 2.769 50 S HA 0.370 4.841 4.470 0.002 0.000 0.150 50 S C -2.718 171.893 174.600 0.020 0.000 1.034 50 S CA -0.850 57.364 58.200 0.024 0.000 1.096 50 S CB 0.319 63.534 63.200 0.025 0.000 1.567 50 S HN 0.057 nan 8.310 nan 0.000 0.435 51 P HA 0.365 nan 4.420 nan 0.000 0.271 51 P C -0.643 176.667 177.300 0.017 0.000 1.216 51 P CA -0.259 62.850 63.100 0.016 0.000 0.771 51 P CB 0.386 32.095 31.700 0.014 0.000 0.864 52 I N 5.862 126.442 120.570 0.016 0.000 2.337 52 I HA 0.210 4.381 4.170 0.002 0.000 0.291 52 I C -1.843 174.286 176.117 0.019 0.000 1.046 52 I CA -1.948 59.363 61.300 0.017 0.000 1.324 52 I CB 0.590 38.599 38.000 0.015 0.000 1.409 52 I HN 0.247 nan 8.210 nan 0.000 0.494 53 P HA 0.167 nan 4.420 nan 0.000 0.271 53 P C -0.822 176.494 177.300 0.026 0.000 1.218 53 P CA -0.410 62.705 63.100 0.025 0.000 0.780 53 P CB 0.639 32.358 31.700 0.033 0.000 0.901 54 E N 1.630 121.845 120.200 0.025 0.000 2.210 54 E HA 0.386 4.737 4.350 0.002 0.000 0.266 54 E C -0.681 175.936 176.600 0.029 0.000 0.883 54 E CA -0.741 55.674 56.400 0.025 0.000 0.761 54 E CB 1.166 30.879 29.700 0.020 0.000 1.156 54 E HN 0.337 nan 8.360 nan 0.000 0.412 55 I N 4.190 124.778 120.570 0.031 0.000 2.474 55 I HA 0.252 4.423 4.170 0.002 0.000 0.287 55 I C 0.069 176.203 176.117 0.029 0.000 1.048 55 I CA -0.443 60.878 61.300 0.035 0.000 1.383 55 I CB 1.026 39.050 38.000 0.039 0.000 1.412 55 I HN 0.298 nan 8.210 nan 0.000 0.531 56 V N 2.470 122.402 119.914 0.029 0.000 3.147 56 V HA 0.433 4.554 4.120 0.002 0.000 0.306 56 V C -0.356 175.753 176.094 0.025 0.000 1.209 56 V CA -1.362 60.953 62.300 0.024 0.000 1.023 56 V CB 1.686 33.521 31.823 0.020 0.000 1.059 56 V HN 0.773 nan 8.190 nan 0.000 0.435 57 K N 0.997 121.410 120.400 0.021 0.000 2.578 57 K HA 0.303 4.624 4.320 0.002 0.000 0.279 57 K C 1.276 177.889 176.600 0.021 0.000 0.983 57 K CA 1.901 58.201 56.287 0.020 0.000 1.078 57 K CB -0.180 32.329 32.500 0.016 0.000 0.852 57 K HN 2.111 nan 8.250 nan 0.000 0.490 58 G N 3.151 111.965 108.800 0.024 0.000 2.345 58 G HA2 -0.211 3.750 3.960 0.002 0.000 0.218 58 G HA3 -0.211 3.750 3.960 0.002 0.000 0.218 58 G C -0.292 174.625 174.900 0.029 0.000 1.058 58 G CA 0.104 45.218 45.100 0.023 0.000 0.632 58 G HN 0.716 nan 8.290 nan 0.000 0.508 59 D N 0.815 121.236 120.400 0.035 0.000 2.357 59 D HA 0.478 5.119 4.640 0.002 0.000 0.242 59 D C 0.721 177.060 176.300 0.066 0.000 1.153 59 D CA 0.103 54.131 54.000 0.045 0.000 0.918 59 D CB 1.766 42.596 40.800 0.051 0.000 1.181 59 D HN 0.235 nan 8.370 nan 0.000 0.435 60 V N 1.300 121.263 119.914 0.082 0.000 2.716 60 V HA 0.509 4.631 4.120 0.002 0.000 0.304 60 V C 0.376 176.624 176.094 0.256 0.000 1.053 60 V CA -0.490 61.896 62.300 0.143 0.000 0.984 60 V CB 2.032 33.925 31.823 0.116 0.000 1.021 60 V HN 0.251 nan 8.190 nan 0.000 0.467 61 V N 3.855 123.967 119.914 0.331 0.000 2.969 61 V HA 0.460 4.581 4.120 0.002 0.000 0.304 61 V C -1.344 174.785 176.094 0.058 0.000 1.192 61 V CA -0.561 61.893 62.300 0.258 0.000 0.962 61 V CB 2.278 34.168 31.823 0.113 0.000 1.045 61 V HN 0.695 nan 8.190 nan 0.000 0.428 62 L N 3.952 125.004 121.223 -0.284 0.000 2.317 62 L HA 1.025 5.366 4.340 0.002 0.000 0.281 62 L C 0.180 176.854 176.870 -0.327 0.000 1.024 62 L CA 0.679 55.132 54.840 -0.645 0.000 0.810 62 L CB 1.547 42.772 42.059 -1.388 0.000 1.240 62 L HN 0.819 nan 8.230 nan 0.000 0.427 63 G N 3.721 112.366 108.800 -0.258 0.000 2.677 63 G HA2 0.508 4.469 3.960 0.002 0.000 0.291 63 G HA3 0.508 4.469 3.960 0.002 0.000 0.291 63 G C -1.966 172.846 174.900 -0.145 0.000 1.435 63 G CA -0.905 44.097 45.100 -0.163 0.000 0.826 63 G HN 0.675 nan 8.290 nan 0.000 0.491 64 R N 0.268 120.698 120.500 -0.117 0.000 2.589 64 R HA 0.585 4.927 4.340 0.002 0.000 0.293 64 R C -0.905 175.344 176.300 -0.085 0.000 0.963 64 R CA -0.587 55.444 56.100 -0.114 0.000 0.905 64 R CB 1.949 32.171 30.300 -0.129 0.000 1.144 64 R HN 0.279 nan 8.270 nan 0.000 0.459 65 V N 6.387 126.251 119.914 -0.084 0.000 2.381 65 V HA 0.006 4.127 4.120 0.002 0.000 0.257 65 V C 1.245 177.307 176.094 -0.053 0.000 1.057 65 V CA 0.031 62.306 62.300 -0.041 0.000 1.013 65 V CB 0.908 32.724 31.823 -0.012 0.000 1.069 65 V HN 0.755 nan 8.190 nan 0.000 0.484 66 V N 0.762 120.678 119.914 0.004 0.000 3.174 66 V HA 0.299 4.420 4.120 0.002 0.000 0.254 66 V C 0.523 176.765 176.094 0.246 0.000 1.120 66 V CA 0.666 62.998 62.300 0.054 0.000 1.114 66 V CB 0.030 31.873 31.823 0.034 0.000 0.756 66 V HN 0.773 nan 8.190 nan 0.000 0.467 67 D N -0.147 120.366 120.400 0.188 0.000 2.861 67 D HA 0.350 4.991 4.640 0.002 0.000 0.216 67 D C -1.379 174.984 176.300 0.104 0.000 1.323 67 D CA -0.311 53.786 54.000 0.161 0.000 0.917 67 D CB 1.677 42.530 40.800 0.087 0.000 1.582 67 D HN 0.171 nan 8.370 nan 0.000 0.576 68 L N 4.499 125.775 121.223 0.088 0.000 2.272 68 L HA 0.502 4.843 4.340 0.002 0.000 0.284 68 L C 1.357 178.232 176.870 0.009 0.000 1.045 68 L CA -0.425 54.442 54.840 0.045 0.000 0.842 68 L CB 0.813 42.902 42.059 0.050 0.000 1.224 68 L HN 0.227 nan 8.230 nan 0.000 0.430 69 R N 1.359 121.864 120.500 0.007 0.000 2.716 69 R HA 0.276 4.617 4.340 0.002 0.000 0.202 69 R C 0.166 176.459 176.300 -0.012 0.000 1.114 69 R CA -0.778 55.321 56.100 -0.003 0.000 1.084 69 R CB 0.246 30.550 30.300 0.006 0.000 1.282 69 R HN 0.436 nan 8.270 nan 0.000 0.506 70 N N 0.277 118.968 118.700 -0.014 0.000 2.430 70 N HA -0.025 4.716 4.740 0.002 0.000 0.292 70 N C -0.504 174.977 175.510 -0.048 0.000 1.051 70 N CA 0.673 53.707 53.050 -0.026 0.000 0.917 70 N CB 1.243 39.719 38.487 -0.019 0.000 1.164 70 N HN 0.665 nan 8.380 nan 0.000 0.484 71 S N 2.063 117.712 115.700 -0.085 0.000 3.358 71 S HA -0.223 4.248 4.470 0.002 0.000 0.309 71 S C 0.086 174.522 174.600 -0.272 0.000 1.247 71 S CA 0.818 58.904 58.200 -0.190 0.000 0.961 71 S CB -2.204 60.885 63.200 -0.186 0.000 1.074 71 S HN 0.643 nan 8.310 nan 0.000 0.625 72 I N 0.343 120.843 120.570 -0.117 0.000 2.651 72 I HA 0.582 4.753 4.170 0.002 0.000 0.287 72 I C -0.359 175.755 176.117 -0.005 0.000 1.244 72 I CA -0.154 61.116 61.300 -0.049 0.000 1.061 72 I CB 1.728 39.739 38.000 0.019 0.000 1.286 72 I HN 0.474 nan 8.210 nan 0.000 0.434 73 A N 8.009 130.834 122.820 0.009 0.000 2.276 73 A HA 0.731 5.052 4.320 0.002 0.000 0.316 73 A C -0.822 176.783 177.584 0.035 0.000 1.229 73 A CA -0.473 51.579 52.037 0.026 0.000 0.851 73 A CB 0.703 19.717 19.000 0.023 0.000 1.165 73 A HN 0.654 nan 8.150 nan 0.000 0.513 74 L N 3.880 125.127 121.223 0.040 0.000 2.268 74 L HA 0.298 4.639 4.340 0.002 0.000 0.289 74 L C -0.906 175.980 176.870 0.027 0.000 1.064 74 L CA -0.376 54.486 54.840 0.036 0.000 0.824 74 L CB 0.391 42.474 42.059 0.039 0.000 1.202 74 L HN 0.548 nan 8.230 nan 0.000 0.433 75 I N 2.715 123.294 120.570 0.016 0.000 2.385 75 I HA 0.121 4.292 4.170 0.002 0.000 0.294 75 I C 0.648 176.758 176.117 -0.011 0.000 0.988 75 I CA -0.108 61.190 61.300 -0.004 0.000 1.265 75 I CB 1.417 39.411 38.000 -0.010 0.000 1.388 75 I HN 0.500 nan 8.210 nan 0.000 0.480 76 E N 5.537 125.721 120.200 -0.027 0.000 1.893 76 E HA 0.248 4.599 4.350 0.002 0.000 0.269 76 E C -1.118 175.455 176.600 -0.044 0.000 1.129 76 E CA -0.400 55.981 56.400 -0.030 0.000 0.904 76 E CB 0.547 30.225 29.700 -0.037 0.000 1.077 76 E HN 0.405 nan 8.360 nan 0.000 0.407 77 V N 4.125 124.021 119.914 -0.030 0.000 2.446 77 V HA -0.031 4.090 4.120 0.002 0.000 0.276 77 V C 1.021 177.094 176.094 -0.035 0.000 1.030 77 V CA 0.489 62.768 62.300 -0.034 0.000 1.033 77 V CB 0.970 32.787 31.823 -0.009 0.000 0.993 77 V HN 0.688 nan 8.190 nan 0.000 0.477 78 S N 3.765 119.428 115.700 -0.061 0.000 2.655 78 S HA 0.151 4.622 4.470 0.002 0.000 0.231 78 S C 0.940 175.529 174.600 -0.018 0.000 1.044 78 S CA 0.607 58.776 58.200 -0.053 0.000 0.910 78 S CB 0.433 63.576 63.200 -0.094 0.000 0.833 78 S HN 0.635 nan 8.310 nan 0.000 0.581 79 S N 0.843 116.528 115.700 -0.025 0.000 2.532 79 S HA 0.546 5.017 4.470 0.002 0.000 0.301 79 S C -1.166 173.563 174.600 0.216 0.000 1.083 79 S CA -0.762 57.495 58.200 0.095 0.000 1.025 79 S CB 1.373 64.656 63.200 0.138 0.000 1.056 79 S HN 0.468 nan 8.310 nan 0.000 0.494 80 K N 3.503 124.047 120.400 0.239 0.000 2.281 80 K HA 0.283 4.604 4.320 0.002 0.000 0.272 80 K C -0.295 176.448 176.600 0.239 0.000 1.048 80 K CA -0.575 55.854 56.287 0.237 0.000 0.898 80 K CB 0.606 33.178 32.500 0.119 0.000 1.128 80 K HN 0.615 nan 8.250 nan 0.000 0.460 81 K N 2.899 123.443 120.400 0.240 0.000 2.504 81 K HA -0.091 4.230 4.320 0.002 0.000 0.278 81 K C 0.534 177.026 176.600 -0.180 0.000 1.025 81 K CA 1.715 57.836 56.287 -0.277 0.000 1.093 81 K CB -0.028 32.169 32.500 -0.506 0.000 0.873 81 K HN 0.942 nan 8.250 nan 0.000 0.483 82 G N 3.030 111.698 108.800 -0.219 0.000 2.184 82 G HA2 -0.197 3.764 3.960 0.002 0.000 0.206 82 G HA3 -0.197 3.764 3.960 0.002 0.000 0.206 82 G C -0.484 174.378 174.900 -0.063 0.000 0.995 82 G CA -0.016 45.001 45.100 -0.138 0.000 0.651 82 G HN 0.627 nan 8.290 nan 0.000 0.511 83 E N -0.626 119.560 120.200 -0.024 0.000 2.290 83 E HA 0.386 4.738 4.350 0.002 0.000 0.274 83 E C 0.385 177.009 176.600 0.040 0.000 0.889 83 E CA -0.589 55.817 56.400 0.009 0.000 0.760 83 E CB 1.144 30.855 29.700 0.019 0.000 1.206 83 E HN 0.252 nan 8.360 nan 0.000 0.419 84 N N 0.964 119.684 118.700 0.034 0.000 2.376 84 N HA -0.061 4.680 4.740 0.002 0.000 0.177 84 N C 0.545 176.085 175.510 0.051 0.000 1.024 84 N CA 0.029 53.109 53.050 0.051 0.000 0.893 84 N CB 0.195 38.703 38.487 0.036 0.000 0.980 84 N HN 0.084 nan 8.380 nan 0.000 0.439 85 R N 1.980 122.503 120.500 0.039 0.000 2.449 85 R HA 0.154 4.495 4.340 0.002 0.000 0.296 85 R C 0.059 176.383 176.300 0.039 0.000 1.047 85 R CA -0.224 55.896 56.100 0.033 0.000 1.018 85 R CB -0.013 30.303 30.300 0.026 0.000 0.962 85 R HN 0.095 nan 8.270 nan 0.000 0.428 86 G N 6.027 114.848 108.800 0.034 0.000 2.313 86 G HA2 0.187 4.148 3.960 0.002 0.000 0.250 86 G HA3 0.187 4.148 3.960 0.002 0.000 0.250 86 G C -2.138 172.780 174.900 0.029 0.000 1.281 86 G CA -0.903 44.217 45.100 0.033 0.000 0.917 86 G HN 0.551 nan 8.290 nan 0.000 0.501 87 P HA 0.040 nan 4.420 nan 0.000 0.270 87 P C 1.139 178.451 177.300 0.021 0.000 1.227 87 P CA -0.061 63.057 63.100 0.030 0.000 0.788 87 P CB 0.816 32.537 31.700 0.036 0.000 0.926 88 S N 0.006 115.717 115.700 0.019 0.000 2.439 88 S HA -0.074 4.397 4.470 0.002 0.000 0.224 88 S C 1.028 175.635 174.600 0.013 0.000 1.029 88 S CA 0.500 58.708 58.200 0.014 0.000 0.946 88 S CB -0.703 62.505 63.200 0.012 0.000 0.797 88 S HN 0.598 nan 8.310 nan 0.000 0.504 89 N N 2.377 121.087 118.700 0.015 0.000 2.453 89 N HA 0.078 4.819 4.740 0.002 0.000 0.270 89 N C -0.045 175.473 175.510 0.015 0.000 1.195 89 N CA -0.617 52.441 53.050 0.014 0.000 0.902 89 N CB -0.186 38.310 38.487 0.015 0.000 1.186 89 N HN 0.656 nan 8.380 nan 0.000 0.510 90 R N -0.841 119.667 120.500 0.013 0.000 2.560 90 R HA 0.695 5.036 4.340 0.002 0.000 0.270 90 R C 0.142 176.445 176.300 0.006 0.000 1.074 90 R CA -0.008 56.098 56.100 0.010 0.000 1.140 90 R CB 0.760 31.065 30.300 0.008 0.000 1.073 90 R HN 0.087 nan 8.270 nan 0.000 0.527 91 G N 1.394 110.195 108.800 0.002 0.000 2.441 91 G HA2 0.092 4.053 3.960 0.002 0.000 0.222 91 G HA3 0.092 4.053 3.960 0.002 0.000 0.222 91 G C -1.177 173.724 174.900 0.002 0.000 1.254 91 G CA -0.712 44.389 45.100 0.001 0.000 0.959 91 G HN 0.447 nan 8.290 nan 0.000 0.474 92 I N 2.188 122.761 120.570 0.006 0.000 2.575 92 I HA 0.557 4.728 4.170 0.002 0.000 0.285 92 I C 1.156 177.281 176.117 0.013 0.000 1.085 92 I CA 0.546 61.852 61.300 0.009 0.000 1.403 92 I CB 0.221 38.229 38.000 0.014 0.000 1.409 92 I HN 0.900 nan 8.210 nan 0.000 0.557 93 G N 5.541 114.350 108.800 0.015 0.000 2.733 93 G HA2 0.747 4.708 3.960 0.002 0.000 0.288 93 G HA3 0.747 4.708 3.960 0.002 0.000 0.288 93 G C -1.484 173.433 174.900 0.029 0.000 1.373 93 G CA -0.468 44.645 45.100 0.021 0.000 0.895 93 G HN 0.344 nan 8.290 nan 0.000 0.479 94 I N 0.193 120.786 120.570 0.038 0.000 2.465 94 I HA 0.371 4.543 4.170 0.002 0.000 0.291 94 I C -0.445 175.711 176.117 0.066 0.000 1.014 94 I CA -0.523 60.810 61.300 0.054 0.000 1.093 94 I CB 2.194 40.234 38.000 0.067 0.000 1.267 94 I HN 0.219 nan 8.210 nan 0.000 0.431 95 L N 7.020 128.283 121.223 0.066 0.000 2.371 95 L HA 0.393 4.735 4.340 0.002 0.000 0.262 95 L C -0.647 176.274 176.870 0.086 0.000 1.054 95 L CA -0.541 54.340 54.840 0.069 0.000 0.924 95 L CB 0.060 42.145 42.059 0.043 0.000 1.295 95 L HN 0.683 nan 8.230 nan 0.000 0.441 96 H N 1.573 120.659 119.070 0.026 0.000 2.652 96 H HA 0.109 4.666 4.556 0.002 0.000 0.349 96 H C 1.250 176.600 175.328 0.037 0.000 1.099 96 H CA -0.086 55.979 56.048 0.029 0.000 1.417 96 H CB 1.517 31.295 29.762 0.026 0.000 1.457 96 H HN 0.441 nan 8.280 nan 0.000 0.568 97 V N 2.032 121.782 119.914 -0.275 0.000 2.370 97 V HA -0.329 3.793 4.120 0.002 0.000 0.252 97 V C 2.203 178.346 176.094 0.081 0.000 1.068 97 V CA 1.987 64.236 62.300 -0.085 0.000 1.061 97 V CB -1.372 30.369 31.823 -0.136 0.000 0.656 97 V HN 0.846 nan 8.190 nan 0.000 0.455 98 S N 1.846 117.675 115.700 0.214 0.000 2.374 98 S HA -0.299 4.172 4.470 0.002 0.000 0.227 98 S C 1.599 176.266 174.600 0.112 0.000 1.037 98 S CA 2.204 60.511 58.200 0.178 0.000 1.024 98 S CB -1.031 62.289 63.200 0.199 0.000 0.861 98 S HN 0.806 nan 8.310 nan 0.000 0.456 99 N N 0.883 119.657 118.700 0.122 0.000 2.422 99 N HA 0.167 4.908 4.740 0.002 0.000 0.181 99 N C 1.233 176.783 175.510 0.066 0.000 1.080 99 N CA 0.441 53.539 53.050 0.081 0.000 0.893 99 N CB -0.094 38.443 38.487 0.083 0.000 0.973 99 N HN 0.163 nan 8.380 nan 0.000 0.456 100 V N 0.363 120.316 119.914 0.066 0.000 2.469 100 V HA -0.151 3.970 4.120 0.002 0.000 0.251 100 V C 0.553 176.677 176.094 0.049 0.000 1.064 100 V CA 1.475 63.806 62.300 0.051 0.000 1.066 100 V CB -0.436 31.412 31.823 0.041 0.000 0.667 100 V HN 0.390 nan 8.190 nan 0.000 0.461 101 D N -2.907 117.526 120.400 0.055 0.000 2.694 101 D HA 0.146 4.787 4.640 0.002 0.000 0.260 101 D C 0.414 176.742 176.300 0.047 0.000 1.250 101 D CA -0.417 53.612 54.000 0.049 0.000 0.763 101 D CB 1.671 42.501 40.800 0.050 0.000 1.311 101 D HN -0.138 nan 8.370 nan 0.000 0.420 102 E N 1.034 121.256 120.200 0.037 0.000 2.072 102 E HA 0.114 4.465 4.350 0.002 0.000 0.190 102 E C 1.163 177.781 176.600 0.030 0.000 0.982 102 E CA 1.467 57.882 56.400 0.026 0.000 0.803 102 E CB -0.663 29.049 29.700 0.019 0.000 0.755 102 E HN 0.505 nan 8.360 nan 0.000 0.453 103 G N -0.771 108.058 108.800 0.049 0.000 2.518 103 G HA2 -0.099 3.862 3.960 0.002 0.000 0.284 103 G HA3 -0.099 3.862 3.960 0.002 0.000 0.284 103 G C -0.681 174.301 174.900 0.136 0.000 1.362 103 G CA -0.210 44.936 45.100 0.076 0.000 1.065 103 G HN 0.323 nan 8.290 nan 0.000 0.561 104 Y N -1.256 119.049 120.300 0.009 0.000 2.342 104 Y HA 0.512 5.063 4.550 0.002 0.000 0.334 104 Y C -0.385 175.517 175.900 0.005 0.000 1.067 104 Y CA -0.955 57.151 58.100 0.009 0.000 1.128 104 Y CB 1.829 40.294 38.460 0.008 0.000 1.200 104 Y HN 0.331 nan 8.280 nan 0.000 0.464 105 V N 6.908 127.031 119.914 0.348 0.000 2.709 105 V HA 0.440 4.561 4.120 0.002 0.000 0.308 105 V C -1.211 174.848 176.094 -0.059 0.000 1.062 105 V CA -0.630 61.706 62.300 0.060 0.000 0.901 105 V CB 2.192 34.060 31.823 0.073 0.000 1.003 105 V HN 0.810 nan 8.190 nan 0.000 0.425 106 K N 2.622 122.939 120.400 -0.138 0.000 2.350 106 K HA 0.555 4.876 4.320 0.002 0.000 0.241 106 K C -0.719 175.835 176.600 -0.078 0.000 0.994 106 K CA -0.759 55.447 56.287 -0.136 0.000 0.839 106 K CB 1.345 33.725 32.500 -0.200 0.000 1.244 106 K HN 0.713 nan 8.250 nan 0.000 0.443 107 E N 2.078 122.238 120.200 -0.065 0.000 2.513 107 E HA -0.248 4.103 4.350 0.002 0.000 0.156 107 E C 0.483 177.060 176.600 -0.039 0.000 1.740 107 E CA 0.319 56.690 56.400 -0.049 0.000 0.646 107 E CB -0.749 28.924 29.700 -0.045 0.000 1.080 107 E HN 0.686 nan 8.360 nan 0.000 0.345 108 I N 0.115 120.661 120.570 -0.041 0.000 2.761 108 I HA -0.269 3.902 4.170 0.002 0.000 0.266 108 I C 1.531 177.639 176.117 -0.014 0.000 1.239 108 I CA 1.748 63.029 61.300 -0.031 0.000 1.451 108 I CB 0.027 37.998 38.000 -0.047 0.000 1.096 108 I HN 0.198 nan 8.210 nan 0.000 0.465 109 S N 0.679 116.371 115.700 -0.013 0.000 2.474 109 S HA -0.113 4.358 4.470 0.002 0.000 0.235 109 S C 1.364 175.964 174.600 0.001 0.000 0.997 109 S CA 0.932 59.132 58.200 -0.001 0.000 0.949 109 S CB -0.294 62.903 63.200 -0.003 0.000 0.766 109 S HN 0.630 nan 8.310 nan 0.000 0.517 110 E N 0.474 120.670 120.200 -0.008 0.000 2.437 110 E HA 0.325 4.676 4.350 0.002 0.000 0.189 110 E C 1.274 177.871 176.600 -0.005 0.000 1.054 110 E CA 0.202 56.596 56.400 -0.009 0.000 0.874 110 E CB 0.206 29.895 29.700 -0.017 0.000 1.011 110 E HN 0.546 nan 8.360 nan 0.000 0.474 111 A N 0.087 122.908 122.820 0.002 0.000 2.048 111 A HA 0.225 4.546 4.320 0.002 0.000 0.197 111 A C 0.368 177.961 177.584 0.015 0.000 1.486 111 A CA 0.060 52.102 52.037 0.007 0.000 1.029 111 A CB 1.214 20.221 19.000 0.011 0.000 1.101 111 A HN 0.051 nan 8.150 nan 0.000 0.470 112 V N 0.745 120.670 119.914 0.018 0.000 2.559 112 V HA 0.592 4.713 4.120 0.002 0.000 0.289 112 V C 0.234 176.350 176.094 0.036 0.000 1.036 112 V CA -0.362 61.954 62.300 0.027 0.000 0.887 112 V CB 0.926 32.763 31.823 0.023 0.000 1.022 112 V HN 0.485 nan 8.190 nan 0.000 0.442 113 G N 1.834 110.660 108.800 0.043 0.000 2.451 113 G HA2 0.450 4.411 3.960 0.002 0.000 0.303 113 G HA3 0.450 4.411 3.960 0.002 0.000 0.303 113 G C -0.821 174.134 174.900 0.091 0.000 1.166 113 G CA -0.582 44.558 45.100 0.067 0.000 0.884 113 G HN 0.652 nan 8.290 nan 0.000 0.514 114 Y N 1.192 121.491 120.300 -0.001 0.000 2.721 114 Y HA 0.158 4.710 4.550 0.002 0.000 0.329 114 Y C 0.962 176.860 175.900 -0.004 0.000 1.211 114 Y CA 0.062 58.159 58.100 -0.004 0.000 1.512 114 Y CB 0.409 38.866 38.460 -0.005 0.000 1.249 114 Y HN 0.470 nan 8.280 nan 0.000 0.549 115 L N 3.502 124.391 121.223 -0.556 0.000 4.800 115 L HA -0.289 4.052 4.340 0.002 0.000 0.412 115 L C -0.460 176.273 176.870 -0.227 0.000 1.063 115 L CA 0.962 55.490 54.840 -0.521 0.000 1.114 115 L CB -1.947 39.731 42.059 -0.634 0.000 2.089 115 L HN 0.684 nan 8.230 nan 0.000 0.686 116 D N -0.065 120.257 120.400 -0.129 0.000 2.372 116 D HA 0.467 5.108 4.640 0.002 0.000 0.243 116 D C 0.749 176.995 176.300 -0.090 0.000 1.121 116 D CA 0.145 54.106 54.000 -0.065 0.000 0.898 116 D CB 0.663 41.458 40.800 -0.009 0.000 1.202 116 D HN 0.201 nan 8.370 nan 0.000 0.428 117 I N 2.644 123.158 120.570 -0.092 0.000 2.353 117 I HA 0.262 4.433 4.170 0.002 0.000 0.293 117 I C -0.179 175.876 176.117 -0.103 0.000 0.992 117 I CA -0.664 60.560 61.300 -0.126 0.000 1.268 117 I CB 0.642 38.542 38.000 -0.167 0.000 1.387 117 I HN 0.188 nan 8.210 nan 0.000 0.478 118 L N 4.261 125.418 121.223 -0.111 0.000 2.250 118 L HA 0.723 5.065 4.340 0.002 0.000 0.252 118 L C -0.807 176.002 176.870 -0.103 0.000 1.054 118 L CA -0.940 53.859 54.840 -0.069 0.000 0.856 118 L CB 1.270 43.319 42.059 -0.017 0.000 1.443 118 L HN 0.423 nan 8.230 nan 0.000 0.427 119 K N 0.256 120.643 120.400 -0.022 0.000 2.578 119 K HA 0.894 5.215 4.320 0.002 0.000 0.250 119 K C -1.776 174.866 176.600 0.070 0.000 0.955 119 K CA -0.319 55.989 56.287 0.036 0.000 0.825 119 K CB 1.687 34.257 32.500 0.116 0.000 1.151 119 K HN 1.136 nan 8.250 nan 0.000 0.432 120 A N 3.699 126.567 122.820 0.080 0.000 2.539 120 A HA 0.581 4.902 4.320 0.002 0.000 0.296 120 A C -1.497 176.139 177.584 0.087 0.000 1.073 120 A CA -0.891 51.189 52.037 0.071 0.000 0.700 120 A CB 1.617 20.643 19.000 0.044 0.000 1.296 120 A HN 0.800 nan 8.150 nan 0.000 0.405 121 R N 0.985 121.528 120.500 0.072 0.000 2.368 121 R HA 0.569 4.911 4.340 0.002 0.000 0.302 121 R C -1.183 175.148 176.300 0.053 0.000 1.002 121 R CA -0.419 55.720 56.100 0.066 0.000 0.929 121 R CB 1.159 31.492 30.300 0.054 0.000 1.073 121 R HN 0.498 nan 8.270 nan 0.000 0.464 122 V N 7.223 127.167 119.914 0.051 0.000 2.415 122 V HA 0.034 4.155 4.120 0.002 0.000 0.267 122 V C 0.935 177.048 176.094 0.033 0.000 1.042 122 V CA 0.072 62.396 62.300 0.040 0.000 1.000 122 V CB 0.681 32.528 31.823 0.040 0.000 1.015 122 V HN 0.742 nan 8.190 nan 0.000 0.478 123 I N 2.275 122.863 120.570 0.029 0.000 4.070 123 I HA 0.609 4.780 4.170 0.002 0.000 0.328 123 I C 0.931 177.058 176.117 0.016 0.000 1.298 123 I CA 0.354 61.668 61.300 0.023 0.000 1.173 123 I CB -0.278 37.736 38.000 0.023 0.000 1.051 123 I HN 0.497 nan 8.210 nan 0.000 0.409 124 G N -0.450 108.360 108.800 0.017 0.000 2.921 124 G HA2 0.432 4.393 3.960 0.002 0.000 0.291 124 G HA3 0.432 4.393 3.960 0.002 0.000 0.291 124 G C -1.797 173.111 174.900 0.013 0.000 1.370 124 G CA -0.373 44.733 45.100 0.011 0.000 0.847 124 G HN -0.022 nan 8.290 nan 0.000 0.532 125 D N -0.771 119.635 120.400 0.010 0.000 2.433 125 D HA 0.200 4.841 4.640 0.002 0.000 0.255 125 D C 0.575 176.882 176.300 0.012 0.000 1.226 125 D CA -0.005 54.001 54.000 0.011 0.000 1.015 125 D CB 0.481 41.285 40.800 0.008 0.000 1.091 125 D HN 0.289 nan 8.370 nan 0.000 0.527 126 N N 0.377 119.085 118.700 0.013 0.000 2.714 126 N HA -0.215 4.526 4.740 0.002 0.000 0.250 126 N C 0.068 175.588 175.510 0.017 0.000 1.117 126 N CA 0.827 53.885 53.050 0.014 0.000 0.719 126 N CB -1.380 37.114 38.487 0.011 0.000 1.081 126 N HN 0.573 nan 8.380 nan 0.000 0.557 127 L N -3.078 118.156 121.223 0.019 0.000 4.040 127 L HA -0.324 4.017 4.340 0.002 0.000 0.410 127 L C 0.488 177.374 176.870 0.025 0.000 1.187 127 L CA 0.906 55.759 54.840 0.022 0.000 0.956 127 L CB -1.166 40.904 42.059 0.020 0.000 2.022 127 L HN 0.307 nan 8.230 nan 0.000 0.897 128 R N 0.521 121.036 120.500 0.025 0.000 2.537 128 R HA 0.515 4.856 4.340 0.002 0.000 0.280 128 R C -0.046 176.275 176.300 0.034 0.000 1.058 128 R CA -0.037 56.081 56.100 0.030 0.000 1.057 128 R CB 0.603 30.917 30.300 0.022 0.000 0.973 128 R HN 0.183 nan 8.270 nan 0.000 0.438 129 L N 0.706 121.955 121.223 0.043 0.000 2.333 129 L HA 0.457 4.798 4.340 0.002 0.000 0.269 129 L C 0.033 176.933 176.870 0.049 0.000 1.010 129 L CA -0.629 54.237 54.840 0.044 0.000 0.818 129 L CB 2.117 44.200 42.059 0.040 0.000 1.306 129 L HN 0.525 nan 8.230 nan 0.000 0.430 130 S N -0.760 114.968 115.700 0.047 0.000 2.526 130 S HA 0.550 5.021 4.470 0.002 0.000 0.293 130 S C 0.033 174.662 174.600 0.048 0.000 1.092 130 S CA -0.378 57.850 58.200 0.047 0.000 0.980 130 S CB 1.693 64.918 63.200 0.041 0.000 1.048 130 S HN 0.660 nan 8.310 nan 0.000 0.483 131 T N 3.749 118.332 114.554 0.047 0.000 3.043 131 T HA 0.205 4.556 4.350 0.002 0.000 0.272 131 T C 1.367 176.094 174.700 0.045 0.000 0.990 131 T CA -0.225 61.904 62.100 0.047 0.000 0.897 131 T CB 0.136 69.031 68.868 0.045 0.000 1.111 131 T HN 0.575 nan 8.240 nan 0.000 0.529 132 K N 1.760 122.185 120.400 0.042 0.000 2.063 132 K HA -0.047 4.274 4.320 0.002 0.000 0.208 132 K C 0.671 177.292 176.600 0.035 0.000 1.048 132 K CA 0.989 57.299 56.287 0.037 0.000 0.928 132 K CB -0.051 32.469 32.500 0.033 0.000 0.713 132 K HN 0.532 nan 8.250 nan 0.000 0.442 133 E N 0.932 121.154 120.200 0.036 0.000 2.422 133 E HA -0.094 4.257 4.350 0.002 0.000 0.260 133 E C 0.727 177.350 176.600 0.039 0.000 1.108 133 E CA -0.219 56.202 56.400 0.035 0.000 0.943 133 E CB 0.590 30.312 29.700 0.036 0.000 0.961 133 E HN 0.072 nan 8.360 nan 0.000 0.443 134 E N 1.667 121.888 120.200 0.035 0.000 2.077 134 E HA -0.227 4.124 4.350 0.002 0.000 0.193 134 E C 1.693 178.322 176.600 0.048 0.000 0.989 134 E CA 1.407 57.830 56.400 0.038 0.000 0.800 134 E CB 0.064 29.783 29.700 0.031 0.000 0.746 134 E HN 0.592 nan 8.360 nan 0.000 0.452 135 E N -0.608 119.622 120.200 0.050 0.000 2.049 135 E HA -0.182 4.170 4.350 0.002 0.000 0.198 135 E C 0.068 176.715 176.600 0.080 0.000 1.007 135 E CA 0.790 57.228 56.400 0.062 0.000 0.809 135 E CB 0.017 29.750 29.700 0.055 0.000 0.749 135 E HN 0.167 nan 8.360 nan 0.000 0.450 136 M N 0.197 119.842 119.600 0.074 0.000 2.248 136 M HA 0.290 4.771 4.480 0.002 0.000 0.337 136 M C 0.689 177.035 176.300 0.075 0.000 1.121 136 M CA 0.810 56.159 55.300 0.080 0.000 1.155 136 M CB 0.407 33.048 32.600 0.069 0.000 1.514 136 M HN 0.292 nan 8.290 nan 0.000 0.452 137 G N 0.956 109.802 108.800 0.077 0.000 2.343 137 G HA2 0.264 4.225 3.960 0.002 0.000 0.289 137 G HA3 0.264 4.225 3.960 0.002 0.000 0.289 137 G C -1.707 173.245 174.900 0.087 0.000 1.295 137 G CA -1.080 44.066 45.100 0.078 0.000 0.869 137 G HN 0.554 nan 8.290 nan 0.000 0.522 138 V N 1.233 121.214 119.914 0.113 0.000 2.521 138 V HA 0.242 4.363 4.120 0.002 0.000 0.286 138 V C 1.421 177.659 176.094 0.240 0.000 1.034 138 V CA 0.207 62.594 62.300 0.144 0.000 1.045 138 V CB 1.045 32.971 31.823 0.172 0.000 0.974 138 V HN 0.600 nan 8.190 nan 0.000 0.480 139 L N 4.255 125.506 121.223 0.047 0.000 2.463 139 L HA 0.344 4.685 4.340 0.002 0.000 0.219 139 L C 1.029 177.512 176.870 -0.645 0.000 1.088 139 L CA 0.462 55.207 54.840 -0.158 0.000 0.849 139 L CB 0.096 42.066 42.059 -0.149 0.000 1.012 139 L HN 0.649 nan 8.230 nan 0.000 0.468 140 R N 0.285 120.568 120.500 -0.362 0.000 2.633 140 R HA 0.620 4.961 4.340 0.002 0.000 0.256 140 R C -2.081 174.228 176.300 0.014 0.000 1.131 140 R CA -0.258 55.628 56.100 -0.356 0.000 0.994 140 R CB 1.648 31.776 30.300 -0.287 0.000 1.261 140 R HN -0.083 nan 8.270 nan 0.000 0.446 141 A N 5.005 127.928 122.820 0.170 0.000 2.435 141 A HA 0.678 4.999 4.320 0.002 0.000 0.304 141 A C -1.277 176.357 177.584 0.083 0.000 1.064 141 A CA -0.821 51.290 52.037 0.124 0.000 0.727 141 A CB 1.460 20.555 19.000 0.158 0.000 1.284 141 A HN 0.557 nan 8.150 nan 0.000 0.415 142 L N 0.886 122.132 121.223 0.039 0.000 2.343 142 L HA 0.412 4.753 4.340 0.002 0.000 0.275 142 L C 0.513 177.405 176.870 0.037 0.000 1.056 142 L CA -0.771 54.087 54.840 0.030 0.000 0.804 142 L CB 1.485 43.549 42.059 0.008 0.000 1.203 142 L HN 0.826 nan 8.230 nan 0.000 0.440 143 C N 1.449 120.769 119.300 0.034 0.000 2.590 143 C HA -0.044 4.417 4.460 0.002 0.000 0.411 143 C C 1.981 176.990 174.990 0.032 0.000 1.420 143 C CA -0.003 59.032 59.018 0.030 0.000 1.643 143 C CB 0.118 27.872 27.740 0.024 0.000 2.528 143 C HN 0.926 nan 8.230 nan 0.000 0.606 144 S N 2.944 118.664 115.700 0.033 0.000 2.595 144 S HA -0.093 4.378 4.470 0.002 0.000 0.235 144 S C 1.533 176.152 174.600 0.030 0.000 0.974 144 S CA 1.625 59.848 58.200 0.039 0.000 0.942 144 S CB -0.569 62.651 63.200 0.034 0.000 0.766 144 S HN 0.962 nan 8.310 nan 0.000 0.536 145 N N 0.118 118.832 118.700 0.024 0.000 2.724 145 N HA 0.026 4.768 4.740 0.002 0.000 0.226 145 N C 1.624 177.145 175.510 0.018 0.000 1.030 145 N CA 1.239 54.300 53.050 0.018 0.000 1.038 145 N CB -0.398 38.097 38.487 0.013 0.000 1.475 145 N HN 0.412 nan 8.380 nan 0.000 0.472 146 C N -0.384 118.926 119.300 0.017 0.000 2.906 146 C HA 0.566 5.027 4.460 0.002 0.000 0.274 146 C C 0.454 175.454 174.990 0.017 0.000 1.257 146 C CA -0.416 58.611 59.018 0.016 0.000 1.695 146 C CB -0.518 27.229 27.740 0.012 0.000 1.958 146 C HN 0.368 nan 8.230 nan 0.000 0.619 147 K N 0.592 121.005 120.400 0.021 0.000 3.407 147 K HA -0.133 4.188 4.320 0.002 0.000 0.312 147 K C 0.003 176.612 176.600 0.015 0.000 1.302 147 K CA 1.355 57.655 56.287 0.021 0.000 0.931 147 K CB -2.649 29.864 32.500 0.021 0.000 1.257 147 K HN 0.699 nan 8.250 nan 0.000 0.454 148 T N 1.515 116.079 114.554 0.017 0.000 2.897 148 T HA 0.135 4.487 4.350 0.002 0.000 0.294 148 T C 0.439 175.153 174.700 0.023 0.000 1.004 148 T CA -0.477 61.632 62.100 0.016 0.000 1.106 148 T CB 1.443 70.321 68.868 0.016 0.000 0.949 148 T HN 0.165 nan 8.240 nan 0.000 0.520 149 E N 3.516 123.728 120.200 0.020 0.000 2.480 149 E HA -0.003 4.348 4.350 0.002 0.000 0.258 149 E C -0.029 176.606 176.600 0.059 0.000 0.984 149 E CA -0.208 56.211 56.400 0.031 0.000 0.930 149 E CB 0.353 30.061 29.700 0.013 0.000 0.936 149 E HN 0.411 nan 8.360 nan 0.000 0.466 150 M N 3.949 123.608 119.600 0.097 0.000 2.200 150 M HA 0.142 4.623 4.480 0.002 0.000 0.355 150 M C -0.381 176.024 176.300 0.175 0.000 1.283 150 M CA -0.411 54.957 55.300 0.113 0.000 1.124 150 M CB 1.077 33.742 32.600 0.110 0.000 1.625 150 M HN 0.288 nan 8.290 nan 0.000 0.463 151 V N 4.335 124.314 119.914 0.108 0.000 2.465 151 V HA 0.275 4.397 4.120 0.002 0.000 0.279 151 V C 0.613 176.742 176.094 0.058 0.000 1.045 151 V CA -0.620 61.750 62.300 0.117 0.000 0.938 151 V CB 1.464 33.326 31.823 0.065 0.000 0.986 151 V HN 0.774 nan 8.190 nan 0.000 0.467 152 R N 4.252 124.796 120.500 0.074 0.000 2.316 152 R HA 0.242 4.584 4.340 0.002 0.000 0.314 152 R C -0.296 175.987 176.300 -0.029 0.000 1.069 152 R CA -0.001 56.055 56.100 -0.074 0.000 0.959 152 R CB 0.349 30.602 30.300 -0.078 0.000 0.987 152 R HN 0.787 nan 8.270 nan 0.000 0.446 153 E N 3.585 123.753 120.200 -0.052 0.000 2.279 153 E HA 0.309 4.660 4.350 0.002 0.000 0.252 153 E C -0.110 176.467 176.600 -0.038 0.000 0.894 153 E CA 0.153 56.536 56.400 -0.029 0.000 0.785 153 E CB 1.306 30.995 29.700 -0.017 0.000 1.237 153 E HN 0.979 nan 8.360 nan 0.000 0.418 154 G N 4.256 113.038 108.800 -0.030 0.000 2.552 154 G HA2 -0.300 3.661 3.960 0.002 0.000 0.267 154 G HA3 -0.300 3.661 3.960 0.002 0.000 0.267 154 G C 0.327 175.204 174.900 -0.039 0.000 1.174 154 G CA 0.243 45.327 45.100 -0.027 0.000 0.955 154 G HN 0.592 nan 8.290 nan 0.000 0.546 155 D N 0.603 120.980 120.400 -0.039 0.000 2.369 155 D HA 0.463 5.104 4.640 0.002 0.000 0.211 155 D C 0.774 177.036 176.300 -0.063 0.000 1.077 155 D CA 0.263 54.236 54.000 -0.045 0.000 0.842 155 D CB 0.661 41.444 40.800 -0.028 0.000 0.947 155 D HN 0.425 nan 8.370 nan 0.000 0.509 156 I N 0.247 120.774 120.570 -0.071 0.000 3.002 156 I HA 0.323 4.494 4.170 0.002 0.000 0.310 156 I C -1.097 174.952 176.117 -0.114 0.000 1.087 156 I CA -0.979 60.273 61.300 -0.080 0.000 1.017 156 I CB 2.350 40.319 38.000 -0.051 0.000 1.226 156 I HN -0.364 nan 8.210 nan 0.000 0.443 157 L N 4.037 125.188 121.223 -0.120 0.000 2.317 157 L HA 0.533 4.874 4.340 0.002 0.000 0.281 157 L C -0.644 176.190 176.870 -0.059 0.000 1.024 157 L CA -0.603 54.159 54.840 -0.129 0.000 0.810 157 L CB 1.610 43.566 42.059 -0.172 0.000 1.240 157 L HN 0.424 nan 8.230 nan 0.000 0.427 158 K N 1.335 121.714 120.400 -0.035 0.000 2.316 158 K HA 0.453 4.774 4.320 0.002 0.000 0.251 158 K C -1.317 175.286 176.600 0.006 0.000 0.934 158 K CA -0.574 55.706 56.287 -0.012 0.000 0.802 158 K CB 2.099 34.593 32.500 -0.010 0.000 1.171 158 K HN 0.664 nan 8.250 nan 0.000 0.426 159 C N 6.190 125.495 119.300 0.009 0.000 2.325 159 C HA 0.450 4.911 4.460 0.002 0.000 0.347 159 C C -1.514 173.484 174.990 0.014 0.000 1.263 159 C CA -2.114 56.913 59.018 0.016 0.000 1.806 159 C CB 0.082 27.831 27.740 0.015 0.000 2.405 159 C HN 0.737 nan 8.230 nan 0.000 0.537 160 P HA -0.107 nan 4.420 nan 0.000 0.205 160 P C 1.452 178.759 177.300 0.011 0.000 1.203 160 P CA 1.260 64.368 63.100 0.014 0.000 0.926 160 P CB 0.009 31.719 31.700 0.016 0.000 0.767 161 E N -0.589 119.618 120.200 0.011 0.000 2.170 161 E HA -0.293 4.058 4.350 0.002 0.000 0.229 161 E C 1.850 178.455 176.600 0.008 0.000 1.074 161 E CA 2.371 58.776 56.400 0.009 0.000 0.930 161 E CB -1.210 28.496 29.700 0.010 0.000 0.806 161 E HN 0.359 nan 8.360 nan 0.000 0.478 162 C N -1.364 117.941 119.300 0.009 0.000 2.791 162 C HA 0.579 5.040 4.460 0.002 0.000 0.270 162 C C 2.002 176.995 174.990 0.005 0.000 1.257 162 C CA 0.616 59.638 59.018 0.007 0.000 1.699 162 C CB -0.821 26.924 27.740 0.008 0.000 1.904 162 C HN 0.710 nan 8.230 nan 0.000 0.603 163 G N 1.610 110.413 108.800 0.005 0.000 2.270 163 G HA2 -0.400 3.562 3.960 0.002 0.000 0.268 163 G HA3 -0.400 3.562 3.960 0.002 0.000 0.268 163 G C 0.601 175.501 174.900 0.001 0.000 0.982 163 G CA 0.904 46.006 45.100 0.003 0.000 0.628 163 G HN 1.037 nan 8.290 nan 0.000 0.544 164 R N -0.344 120.158 120.500 0.003 0.000 3.016 164 R HA 0.424 4.765 4.340 0.002 0.000 0.285 164 R C -0.406 175.893 176.300 -0.002 0.000 1.041 164 R CA 0.757 56.858 56.100 0.001 0.000 1.196 164 R CB 0.238 30.541 30.300 0.004 0.000 1.160 164 R HN 0.412 nan 8.270 nan 0.000 0.530 165 V N 1.045 120.956 119.914 -0.005 0.000 2.817 165 V HA 0.285 4.406 4.120 0.002 0.000 0.303 165 V C -1.363 174.722 176.094 -0.013 0.000 1.151 165 V CA -0.641 61.652 62.300 -0.012 0.000 0.929 165 V CB 2.159 33.973 31.823 -0.015 0.000 1.030 165 V HN 0.882 nan 8.190 nan 0.000 0.427 166 E N 3.174 123.361 120.200 -0.020 0.000 2.272 166 E HA 0.482 4.833 4.350 0.002 0.000 0.269 166 E C -1.258 175.321 176.600 -0.035 0.000 0.877 166 E CA -1.034 55.354 56.400 -0.020 0.000 0.755 166 E CB 2.624 32.318 29.700 -0.009 0.000 1.192 166 E HN 0.245 nan 8.360 nan 0.000 0.422 167 K N 3.062 123.444 120.400 -0.029 0.000 2.211 167 K HA 0.405 4.726 4.320 0.002 0.000 0.275 167 K C -0.669 175.912 176.600 -0.031 0.000 1.024 167 K CA -0.357 55.909 56.287 -0.035 0.000 0.887 167 K CB 0.703 33.187 32.500 -0.027 0.000 1.084 167 K HN 0.478 nan 8.250 nan 0.000 0.463 168 R N 2.062 122.536 120.500 -0.043 0.000 2.799 168 R HA 0.281 4.623 4.340 0.002 0.000 0.270 168 R C -0.621 175.664 176.300 -0.024 0.000 1.010 168 R CA -1.062 55.021 56.100 -0.028 0.000 0.916 168 R CB 0.820 31.101 30.300 -0.031 0.000 1.228 168 R HN 0.264 nan 8.270 nan 0.000 0.469 169 K N 2.498 122.898 120.400 -0.000 0.000 2.228 169 K HA 0.285 4.606 4.320 0.002 0.000 0.284 169 K C -0.365 176.250 176.600 0.024 0.000 1.088 169 K CA 0.020 56.314 56.287 0.013 0.000 0.941 169 K CB -0.603 31.912 32.500 0.025 0.000 1.158 169 K HN 0.467 nan 8.250 nan 0.000 0.438 170 I N 2.838 123.413 120.570 0.009 0.000 2.307 170 I HA 0.035 4.206 4.170 0.002 0.000 0.289 170 I C 0.810 176.970 176.117 0.070 0.000 1.021 170 I CA -0.593 60.719 61.300 0.021 0.000 1.224 170 I CB 1.350 39.299 38.000 -0.084 0.000 1.376 170 I HN 0.426 nan 8.210 nan 0.000 0.470 171 S N 3.797 119.572 115.700 0.125 0.000 2.558 171 S HA -0.069 4.402 4.470 0.002 0.000 0.287 171 S C 1.683 176.362 174.600 0.132 0.000 1.321 171 S CA 0.421 58.695 58.200 0.123 0.000 1.048 171 S CB 0.931 64.212 63.200 0.135 0.000 0.844 171 S HN 0.842 nan 8.310 nan 0.000 0.512 172 T N 1.688 116.301 114.554 0.099 0.000 2.759 172 T HA -0.152 4.199 4.350 0.002 0.000 0.269 172 T C 0.727 175.498 174.700 0.117 0.000 1.042 172 T CA 1.905 64.059 62.100 0.090 0.000 1.140 172 T CB -0.828 68.078 68.868 0.064 0.000 0.864 172 T HN 0.744 nan 8.240 nan 0.000 0.455 173 D N 0.267 120.739 120.400 0.119 0.000 2.346 173 D HA 0.141 4.782 4.640 0.002 0.000 0.248 173 D C -0.160 176.208 176.300 0.113 0.000 1.173 173 D CA -0.129 53.937 54.000 0.109 0.000 0.878 173 D CB -0.763 40.104 40.800 0.111 0.000 0.919 173 D HN 0.616 nan 8.370 nan 0.000 0.513 174 Y N 0.606 120.928 120.300 0.037 0.000 2.620 174 Y HA 0.238 4.789 4.550 0.002 0.000 0.330 174 Y C 1.803 177.717 175.900 0.023 0.000 1.186 174 Y CA 1.093 59.208 58.100 0.026 0.000 1.467 174 Y CB 0.549 39.019 38.460 0.017 0.000 1.262 174 Y HN 0.223 nan 8.280 nan 0.000 0.550 175 G N 4.078 112.659 108.800 -0.365 0.000 2.302 175 G HA2 -0.458 3.503 3.960 0.002 0.000 0.263 175 G HA3 -0.458 3.503 3.960 0.002 0.000 0.263 175 G C 1.302 176.174 174.900 -0.047 0.000 0.995 175 G CA 0.846 45.852 45.100 -0.155 0.000 0.622 175 G HN 0.656 nan 8.290 nan 0.000 0.538 176 K N 0.168 120.566 120.400 -0.005 0.000 2.152 176 K HA 0.255 4.576 4.320 0.002 0.000 0.206 176 K C 2.037 178.642 176.600 0.008 0.000 1.048 176 K CA 1.781 58.079 56.287 0.019 0.000 0.933 176 K CB -0.565 31.960 32.500 0.041 0.000 0.721 176 K HN 1.640 nan 8.250 nan 0.000 0.447 177 G N 0.477 109.271 108.800 -0.010 0.000 2.160 177 G HA2 -0.267 3.694 3.960 0.002 0.000 0.244 177 G HA3 -0.267 3.694 3.960 0.002 0.000 0.244 177 G C -0.556 174.388 174.900 0.073 0.000 1.022 177 G CA 0.504 45.609 45.100 0.008 0.000 0.741 177 G HN 0.393 nan 8.290 nan 0.000 0.508 178 E N -1.055 119.210 120.200 0.108 0.000 2.416 178 E HA 0.753 5.104 4.350 0.002 0.000 0.273 178 E C -0.006 176.762 176.600 0.279 0.000 0.935 178 E CA -0.970 55.528 56.400 0.162 0.000 0.784 178 E CB 2.025 31.764 29.700 0.065 0.000 1.301 178 E HN 0.546 nan 8.360 nan 0.000 0.454 179 W N 0.000 121.290 121.300 -0.016 0.000 2.388 179 W HA 0.000 4.661 4.660 0.002 0.000 0.303 179 W CA 0.000 57.339 57.345 -0.011 0.000 1.226 179 W CB 0.000 29.450 29.460 -0.016 0.000 1.126 179 W HN 0.000 nan 8.180 nan 0.000 0.535