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 2jfr_1_A DATA FIRST_RESID 0 DATA SEQUENCE GMASVLSAAT ATDQGPVREN NQDACLADGI LYAVADGFGA RGHHASATAL DATA SEQUENCE KTLSAGFAAA PDRDGLLEAV QQANLRVFEL LGDEPTVSGT TLTAVAVFEP DATA SEQUENCE GQGGPLVVNI GDSPLYRIRD GHMEQLTDDH SVAGELVRMG EITRHEARWH DATA SEQUENCE PQRHLLTRAL GIGPHIGPDV FGIDCGPGDR LLISSDGLFA AADEALIVDA DATA SEQUENCE ATSPDPQVAV RRLVEVANDA GGSDNTTVVV IDLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.909 174.900 0.015 0.000 0.946 0 G CA 0.000 45.108 45.100 0.014 0.000 0.502 1 M N 0.935 120.545 119.600 0.016 0.000 2.367 1 M HA 0.663 5.143 4.480 0.000 0.000 0.339 1 M C 0.894 177.207 176.300 0.022 0.000 1.177 1 M CA -0.996 54.315 55.300 0.018 0.000 1.068 1 M CB 1.021 33.630 32.600 0.016 0.000 1.602 1 M HN 0.918 nan 8.290 nan 0.000 0.457 2 A N 1.722 124.556 122.820 0.024 0.000 2.448 2 A HA 0.284 4.605 4.320 0.000 0.000 0.239 2 A C 1.184 178.786 177.584 0.031 0.000 1.080 2 A CA -0.059 51.996 52.037 0.030 0.000 0.779 2 A CB 0.045 19.065 19.000 0.033 0.000 1.026 2 A HN 0.908 nan 8.150 nan 0.000 0.499 3 S N -0.707 115.017 115.700 0.039 0.000 2.383 3 S HA -0.022 4.449 4.470 0.000 0.000 0.227 3 S C 0.634 175.253 174.600 0.032 0.000 1.026 3 S CA 1.149 59.372 58.200 0.039 0.000 0.981 3 S CB -0.118 63.114 63.200 0.053 0.000 0.818 3 S HN 0.518 nan 8.310 nan 0.000 0.472 4 V N 2.617 122.555 119.914 0.040 0.000 2.384 4 V HA 0.302 4.422 4.120 0.000 0.000 0.287 4 V C 0.677 176.788 176.094 0.029 0.000 1.020 4 V CA -0.278 62.041 62.300 0.031 0.000 0.850 4 V CB 1.445 33.311 31.823 0.070 0.000 0.987 4 V HN 0.296 nan 8.190 nan 0.000 0.436 5 L N 2.498 123.728 121.223 0.011 0.000 2.102 5 L HA 0.198 4.538 4.340 0.000 0.000 0.202 5 L C 0.694 177.574 176.870 0.016 0.000 1.076 5 L CA 0.982 55.829 54.840 0.013 0.000 0.761 5 L CB 0.072 42.134 42.059 0.005 0.000 0.921 5 L HN 0.660 nan 8.230 nan 0.000 0.444 6 S N -1.645 114.057 115.700 0.004 0.000 2.547 6 S HA 0.778 5.249 4.470 0.000 0.000 0.270 6 S C -1.053 173.538 174.600 -0.014 0.000 1.150 6 S CA -0.529 57.676 58.200 0.007 0.000 0.850 6 S CB 2.550 65.749 63.200 -0.001 0.000 1.118 6 S HN 0.208 nan 8.310 nan 0.000 0.461 7 A N 0.653 123.481 122.820 0.014 0.000 2.587 7 A HA 1.017 5.338 4.320 0.000 0.000 0.293 7 A C -1.220 176.383 177.584 0.031 0.000 1.087 7 A CA -0.459 51.573 52.037 -0.009 0.000 0.692 7 A CB 1.504 20.528 19.000 0.040 0.000 1.291 7 A HN 1.606 nan 8.150 nan 0.000 0.407 8 A N 0.011 122.843 122.820 0.019 0.000 2.587 8 A HA 0.974 5.294 4.320 0.000 0.000 0.293 8 A C -0.355 177.252 177.584 0.038 0.000 1.087 8 A CA 0.097 52.153 52.037 0.031 0.000 0.692 8 A CB 1.404 20.412 19.000 0.012 0.000 1.291 8 A HN 2.318 nan 8.150 nan 0.000 0.407 9 T N -1.681 112.898 114.554 0.041 0.000 2.896 9 T HA 0.933 5.283 4.350 0.000 0.000 0.297 9 T C -0.524 174.193 174.700 0.029 0.000 1.108 9 T CA -0.077 62.049 62.100 0.042 0.000 1.004 9 T CB 1.719 70.620 68.868 0.056 0.000 1.159 9 T HN 2.394 nan 8.240 nan 0.000 0.499 10 A N 0.924 123.760 122.820 0.027 0.000 2.594 10 A HA 0.867 5.187 4.320 0.000 0.000 0.295 10 A C -0.440 177.158 177.584 0.023 0.000 1.071 10 A CA -0.790 51.260 52.037 0.020 0.000 0.685 10 A CB 1.864 20.871 19.000 0.011 0.000 1.285 10 A HN 1.180 nan 8.150 nan 0.000 0.405 11 T N 0.030 114.596 114.554 0.020 0.000 2.916 11 T HA 0.645 4.995 4.350 0.000 0.000 0.305 11 T C -2.194 172.515 174.700 0.015 0.000 1.119 11 T CA -0.246 61.867 62.100 0.022 0.000 1.008 11 T CB 1.563 70.447 68.868 0.027 0.000 1.129 11 T HN 0.708 nan 8.240 nan 0.000 0.480 12 D N 1.519 121.928 120.400 0.015 0.000 2.990 12 D HA 0.281 4.921 4.640 0.000 0.000 0.227 12 D C 0.557 176.862 176.300 0.010 0.000 1.249 12 D CA -0.429 53.576 54.000 0.009 0.000 0.891 12 D CB 2.379 43.182 40.800 0.005 0.000 1.647 12 D HN 0.556 nan 8.370 nan 0.000 0.530 13 Q N 2.317 122.120 119.800 0.005 0.000 2.124 13 Q HA 0.098 4.438 4.340 0.000 0.000 0.202 13 Q C 0.749 176.752 176.000 0.004 0.000 0.977 13 Q CA 1.436 57.241 55.803 0.003 0.000 0.850 13 Q CB -0.094 28.640 28.738 -0.007 0.000 0.901 13 Q HN 0.768 nan 8.270 nan 0.000 0.429 14 G N -0.026 108.775 108.800 0.003 0.000 2.795 14 G HA2 -0.181 3.779 3.960 0.000 0.000 0.664 14 G HA3 -0.181 3.779 3.960 0.000 0.000 0.664 14 G C -2.235 172.665 174.900 0.000 0.000 1.381 14 G CA -0.210 44.892 45.100 0.003 0.000 0.853 14 G HN 0.290 nan 8.290 nan 0.000 0.545 15 P HA 0.212 nan 4.420 nan 0.000 0.255 15 P C 1.293 178.593 177.300 -0.000 0.000 1.248 15 P CA 0.894 63.993 63.100 -0.001 0.000 0.807 15 P CB 0.506 32.206 31.700 -0.001 0.000 1.150 16 V N -0.226 119.689 119.914 0.002 0.000 2.721 16 V HA 0.132 4.253 4.120 0.000 0.000 0.236 16 V C 1.248 177.343 176.094 0.002 0.000 1.116 16 V CA 0.510 62.811 62.300 0.003 0.000 1.148 16 V CB -0.451 31.376 31.823 0.007 0.000 0.886 16 V HN 0.001 nan 8.190 nan 0.000 0.490 17 R N 1.546 122.048 120.500 0.004 0.000 2.590 17 R HA 0.145 4.485 4.340 0.000 0.000 0.274 17 R C 0.880 177.175 176.300 -0.010 0.000 1.061 17 R CA 0.145 56.247 56.100 0.003 0.000 1.081 17 R CB 0.216 30.522 30.300 0.010 0.000 0.984 17 R HN 0.519 nan 8.270 nan 0.000 0.448 18 E N 0.933 121.124 120.200 -0.015 0.000 2.435 18 E HA -0.026 4.325 4.350 0.000 0.000 0.195 18 E C -0.343 176.221 176.600 -0.061 0.000 1.029 18 E CA 0.535 56.917 56.400 -0.030 0.000 0.865 18 E CB 0.204 29.889 29.700 -0.026 0.000 0.833 18 E HN 0.481 nan 8.360 nan 0.000 0.510 19 N N 0.104 118.764 118.700 -0.068 0.000 2.284 19 N HA 0.141 4.881 4.740 0.000 0.000 0.289 19 N C -1.227 174.245 175.510 -0.063 0.000 1.179 19 N CA -0.733 52.245 53.050 -0.120 0.000 0.774 19 N CB 1.148 39.491 38.487 -0.240 0.000 1.548 19 N HN -0.156 nan 8.380 nan 0.000 0.473 20 N N 1.163 119.824 118.700 -0.064 0.000 2.500 20 N HA 0.135 4.875 4.740 0.000 0.000 0.236 20 N C -0.617 174.899 175.510 0.009 0.000 1.022 20 N CA 0.085 53.127 53.050 -0.014 0.000 0.935 20 N CB 0.540 39.023 38.487 -0.005 0.000 1.147 20 N HN 0.527 nan 8.380 nan 0.000 0.512 21 Q N 0.705 120.532 119.800 0.045 0.000 2.280 21 Q HA 0.126 4.467 4.340 0.000 0.000 0.201 21 Q C -0.646 175.407 176.000 0.088 0.000 0.890 21 Q CA -0.125 55.736 55.803 0.097 0.000 0.947 21 Q CB 0.553 29.362 28.738 0.119 0.000 1.081 21 Q HN 0.529 nan 8.270 nan 0.000 0.502 22 D N 0.752 121.194 120.400 0.069 0.000 2.312 22 D HA 0.525 5.165 4.640 0.000 0.000 0.248 22 D C -0.570 175.766 176.300 0.060 0.000 1.086 22 D CA -0.025 54.014 54.000 0.065 0.000 0.948 22 D CB 1.298 42.133 40.800 0.057 0.000 1.162 22 D HN 0.151 nan 8.370 nan 0.000 0.446 23 A N -0.082 122.771 122.820 0.055 0.000 2.587 23 A HA 0.727 5.048 4.320 0.000 0.000 0.293 23 A C -0.816 176.793 177.584 0.042 0.000 1.087 23 A CA -0.688 51.377 52.037 0.047 0.000 0.692 23 A CB 0.999 20.027 19.000 0.047 0.000 1.291 23 A HN 0.783 nan 8.150 nan 0.000 0.407 24 C N -0.084 119.238 119.300 0.037 0.000 3.171 24 C HA 0.937 5.397 4.460 0.000 0.000 0.308 24 C C -1.392 173.613 174.990 0.024 0.000 1.334 24 C CA -0.840 58.200 59.018 0.036 0.000 1.473 24 C CB 0.704 28.473 27.740 0.048 0.000 1.866 24 C HN 1.561 nan 8.230 nan 0.000 0.465 25 L N 1.549 122.783 121.223 0.019 0.000 2.455 25 L HA 0.853 5.193 4.340 0.000 0.000 0.264 25 L C -0.540 176.316 176.870 -0.024 0.000 0.968 25 L CA -0.299 54.531 54.840 -0.018 0.000 0.827 25 L CB 1.891 43.920 42.059 -0.050 0.000 1.317 25 L HN 1.499 nan 8.230 nan 0.000 0.407 26 A N 3.669 126.450 122.820 -0.065 0.000 2.530 26 A HA 0.715 5.035 4.320 0.000 0.000 0.279 26 A C -1.926 175.517 177.584 -0.235 0.000 1.109 26 A CA -0.213 51.743 52.037 -0.135 0.000 0.763 26 A CB 0.650 19.751 19.000 0.168 0.000 1.257 26 A HN 0.714 nan 8.150 nan 0.000 0.424 27 D N 1.960 122.090 120.400 -0.450 0.000 2.452 27 D HA 0.483 5.123 4.640 0.000 0.000 0.226 27 D C 0.547 176.689 176.300 -0.264 0.000 1.366 27 D CA 0.520 54.373 54.000 -0.244 0.000 0.986 27 D CB 0.588 41.308 40.800 -0.134 0.000 1.420 27 D HN 1.744 nan 8.370 nan 0.000 0.583 28 G N 3.000 111.708 108.800 -0.154 0.000 2.574 28 G HA2 -0.310 3.650 3.960 0.000 0.000 0.301 28 G HA3 -0.310 3.650 3.960 0.000 0.000 0.301 28 G C 0.882 175.720 174.900 -0.103 0.000 1.166 28 G CA 0.795 45.854 45.100 -0.068 0.000 0.971 28 G HN 1.091 nan 8.290 nan 0.000 0.542 29 I N -0.601 119.927 120.570 -0.071 0.000 3.928 29 I HA 0.619 4.790 4.170 0.000 0.000 0.335 29 I C 0.509 176.465 176.117 -0.269 0.000 1.325 29 I CA 0.235 61.516 61.300 -0.032 0.000 1.107 29 I CB -0.151 37.867 38.000 0.031 0.000 1.014 29 I HN 0.349 nan 8.210 nan 0.000 0.400 30 L N 1.944 122.834 121.223 -0.554 0.000 2.295 30 L HA 0.589 4.930 4.340 0.000 0.000 0.285 30 L C -1.574 174.781 176.870 -0.858 0.000 1.035 30 L CA -0.286 54.153 54.840 -0.668 0.000 0.806 30 L CB 1.219 42.854 42.059 -0.707 0.000 1.214 30 L HN 0.037 nan 8.230 nan 0.000 0.426 31 Y N 3.815 123.990 120.300 -0.208 0.000 2.492 31 Y HA 0.846 5.396 4.550 0.000 0.000 0.346 31 Y C -0.046 175.785 175.900 -0.114 0.000 0.997 31 Y CA -0.514 57.513 58.100 -0.122 0.000 1.025 31 Y CB 2.200 40.606 38.460 -0.090 0.000 1.263 31 Y HN 0.787 nan 8.280 nan 0.000 0.454 32 A N 1.349 124.199 122.820 0.050 0.000 2.612 32 A HA 0.862 5.183 4.320 0.000 0.000 0.293 32 A C -2.122 175.483 177.584 0.036 0.000 1.075 32 A CA -0.727 51.320 52.037 0.016 0.000 0.680 32 A CB 1.281 20.262 19.000 -0.032 0.000 1.279 32 A HN 0.454 nan 8.150 nan 0.000 0.411 33 V N 0.192 120.126 119.914 0.032 0.000 2.735 33 V HA 0.842 4.962 4.120 0.000 0.000 0.310 33 V C 0.100 176.215 176.094 0.035 0.000 1.061 33 V CA -0.052 62.272 62.300 0.040 0.000 0.913 33 V CB 1.795 33.648 31.823 0.051 0.000 1.005 33 V HN 1.738 nan 8.190 nan 0.000 0.428 34 A N 2.304 125.149 122.820 0.042 0.000 2.353 34 A HA 0.705 5.026 4.320 0.000 0.000 0.299 34 A C -1.165 176.457 177.584 0.064 0.000 1.089 34 A CA -0.442 51.624 52.037 0.049 0.000 0.736 34 A CB 1.259 20.283 19.000 0.040 0.000 1.195 34 A HN 0.742 nan 8.150 nan 0.000 0.447 35 D N 2.859 123.308 120.400 0.082 0.000 2.454 35 D HA 0.484 5.124 4.640 0.000 0.000 0.225 35 D C 0.590 176.975 176.300 0.142 0.000 1.081 35 D CA 0.216 54.278 54.000 0.103 0.000 0.864 35 D CB 1.104 41.966 40.800 0.103 0.000 1.040 35 D HN 0.645 nan 8.370 nan 0.000 0.517 36 G N 2.298 111.164 108.800 0.111 0.000 2.539 36 G HA2 0.491 4.451 3.960 0.000 0.000 0.258 36 G HA3 0.491 4.451 3.960 0.000 0.000 0.258 36 G C -0.441 174.561 174.900 0.170 0.000 1.202 36 G CA -0.425 44.720 45.100 0.075 0.000 0.851 36 G HN 0.474 nan 8.290 nan 0.000 0.556 37 F N -0.975 119.006 119.950 0.051 0.000 2.626 37 F HA 0.838 5.365 4.527 0.000 0.000 0.311 37 F C 0.363 176.190 175.800 0.046 0.000 1.088 37 F CA -0.597 57.434 58.000 0.051 0.000 0.949 37 F CB 1.271 40.301 39.000 0.050 0.000 1.322 37 F HN 1.472 nan 8.300 nan 0.000 0.461 38 G N 0.375 109.321 108.800 0.244 0.000 2.757 38 G HA2 0.284 4.244 3.960 0.000 0.000 0.638 38 G HA3 0.284 4.244 3.960 0.000 0.000 0.638 38 G C 0.450 175.379 174.900 0.048 0.000 1.344 38 G CA -0.083 45.097 45.100 0.133 0.000 0.855 38 G HN 1.874 nan 8.290 nan 0.000 0.537 39 A N -0.750 122.089 122.820 0.031 0.000 2.024 39 A HA 0.063 4.383 4.320 0.000 0.000 0.220 39 A C 2.017 179.578 177.584 -0.039 0.000 1.164 39 A CA 2.271 54.320 52.037 0.020 0.000 0.643 39 A CB -0.206 18.802 19.000 0.014 0.000 0.806 39 A HN 0.667 nan 8.150 nan 0.000 0.451 40 R N -0.626 119.788 120.500 -0.143 0.000 2.652 40 R HA 0.183 4.523 4.340 0.000 0.000 0.372 40 R C 1.542 177.633 176.300 -0.348 0.000 1.104 40 R CA 0.431 56.316 56.100 -0.358 0.000 1.072 40 R CB -0.800 29.373 30.300 -0.212 0.000 1.367 40 R HN 0.414 nan 8.270 nan 0.000 0.577 41 G N 1.205 109.898 108.800 -0.179 0.000 2.432 41 G HA2 -0.278 3.683 3.960 0.000 0.000 0.219 41 G HA3 -0.278 3.683 3.960 0.000 0.000 0.219 41 G C 1.299 176.166 174.900 -0.055 0.000 1.135 41 G CA 0.711 45.734 45.100 -0.128 0.000 0.767 41 G HN 0.457 nan 8.290 nan 0.000 0.550 42 H N -0.344 118.675 119.070 -0.085 0.000 2.389 42 H HA -0.026 4.530 4.556 0.000 0.000 0.299 42 H C 2.009 177.369 175.328 0.053 0.000 1.081 42 H CA 1.400 57.430 56.048 -0.032 0.000 1.345 42 H CB -0.984 28.745 29.762 -0.056 0.000 1.393 42 H HN 0.580 nan 8.280 nan 0.000 0.520 43 H N 0.901 119.738 119.070 -0.387 0.000 2.387 43 H HA 0.046 4.603 4.556 0.000 0.000 0.299 43 H C 2.502 177.750 175.328 -0.134 0.000 1.090 43 H CA 0.695 56.605 56.048 -0.229 0.000 1.332 43 H CB 0.246 29.842 29.762 -0.277 0.000 1.386 43 H HN 0.504 nan 8.280 nan 0.000 0.516 44 A N 0.924 123.731 122.820 -0.022 0.000 1.858 44 A HA -0.226 4.094 4.320 0.000 0.000 0.216 44 A C 2.580 180.157 177.584 -0.013 0.000 1.190 44 A CA 1.971 53.979 52.037 -0.047 0.000 0.617 44 A CB -0.772 18.147 19.000 -0.135 0.000 0.827 44 A HN 0.520 nan 8.150 nan 0.000 0.443 45 S N 0.173 115.875 115.700 0.004 0.000 2.368 45 S HA 0.072 4.542 4.470 0.000 0.000 0.224 45 S C 2.145 176.765 174.600 0.034 0.000 1.029 45 S CA 1.315 59.531 58.200 0.028 0.000 0.988 45 S CB -0.759 62.469 63.200 0.047 0.000 0.838 45 S HN 0.898 nan 8.310 nan 0.000 0.462 46 A N 1.859 124.708 122.820 0.048 0.000 1.902 46 A HA -0.022 4.298 4.320 0.000 0.000 0.217 46 A C 2.429 180.027 177.584 0.022 0.000 1.181 46 A CA 2.065 54.129 52.037 0.045 0.000 0.623 46 A CB -1.630 17.411 19.000 0.069 0.000 0.818 46 A HN 0.556 nan 8.150 nan 0.000 0.443 47 T N 0.248 114.809 114.554 0.011 0.000 2.777 47 T HA 0.025 4.376 4.350 0.000 0.000 0.266 47 T C 2.237 176.939 174.700 0.004 0.000 1.040 47 T CA 1.434 63.531 62.100 -0.005 0.000 1.141 47 T CB -0.448 68.407 68.868 -0.022 0.000 0.868 47 T HN 0.591 nan 8.240 nan 0.000 0.444 48 A N 1.452 124.277 122.820 0.009 0.000 1.883 48 A HA -0.038 4.282 4.320 0.000 0.000 0.217 48 A C 2.290 179.882 177.584 0.012 0.000 1.186 48 A CA 1.324 53.368 52.037 0.013 0.000 0.624 48 A CB -0.860 18.149 19.000 0.016 0.000 0.822 48 A HN 0.483 nan 8.150 nan 0.000 0.444 49 L N -1.022 120.207 121.223 0.011 0.000 2.109 49 L HA -0.138 4.202 4.340 0.000 0.000 0.207 49 L C 2.613 179.487 176.870 0.006 0.000 1.086 49 L CA 1.680 56.523 54.840 0.005 0.000 0.760 49 L CB -0.464 41.599 42.059 0.006 0.000 0.910 49 L HN 0.483 nan 8.230 nan 0.000 0.437 50 K N 0.060 120.465 120.400 0.008 0.000 2.026 50 K HA -0.165 4.155 4.320 0.000 0.000 0.208 50 K C 1.996 178.605 176.600 0.014 0.000 1.048 50 K CA 1.925 58.217 56.287 0.008 0.000 0.929 50 K CB -0.006 32.496 32.500 0.004 0.000 0.713 50 K HN 0.177 nan 8.250 nan 0.000 0.439 51 T N 1.827 116.390 114.554 0.014 0.000 2.777 51 T HA -0.135 4.215 4.350 0.000 0.000 0.266 51 T C 1.686 176.407 174.700 0.035 0.000 1.040 51 T CA 1.137 63.250 62.100 0.022 0.000 1.141 51 T CB -0.190 68.689 68.868 0.019 0.000 0.868 51 T HN 0.164 nan 8.240 nan 0.000 0.444 52 L N 2.091 123.332 121.223 0.030 0.000 2.012 52 L HA -0.131 4.209 4.340 0.000 0.000 0.210 52 L C 2.630 179.540 176.870 0.066 0.000 1.073 52 L CA 2.311 57.175 54.840 0.039 0.000 0.748 52 L CB -0.928 41.134 42.059 0.005 0.000 0.891 52 L HN 0.355 nan 8.230 nan 0.000 0.431 53 S N -0.590 115.135 115.700 0.042 0.000 2.368 53 S HA -0.113 4.357 4.470 0.000 0.000 0.224 53 S C 2.119 176.775 174.600 0.093 0.000 1.029 53 S CA 0.850 59.088 58.200 0.063 0.000 0.988 53 S CB -1.040 62.172 63.200 0.020 0.000 0.838 53 S HN 0.524 nan 8.310 nan 0.000 0.462 54 A N 1.853 124.709 122.820 0.060 0.000 1.898 54 A HA 0.249 4.569 4.320 0.000 0.000 0.216 54 A C 2.395 180.015 177.584 0.061 0.000 1.181 54 A CA 1.507 53.573 52.037 0.049 0.000 0.620 54 A CB -1.700 17.317 19.000 0.030 0.000 0.819 54 A HN 0.660 nan 8.150 nan 0.000 0.442 55 G N -1.558 107.290 108.800 0.079 0.000 2.408 55 G HA2 -0.169 3.791 3.960 0.000 0.000 0.217 55 G HA3 -0.169 3.791 3.960 0.000 0.000 0.217 55 G C 1.439 176.410 174.900 0.119 0.000 1.150 55 G CA 1.055 46.204 45.100 0.082 0.000 0.776 55 G HN 0.454 nan 8.290 nan 0.000 0.542 56 F N 2.375 122.331 119.950 0.010 0.000 2.186 56 F HA 0.144 4.671 4.527 0.000 0.000 0.299 56 F C 2.741 178.552 175.800 0.017 0.000 1.090 56 F CA 1.064 59.076 58.000 0.019 0.000 1.307 56 F CB -0.169 38.831 39.000 0.000 0.000 1.019 56 F HN 0.214 nan 8.300 nan 0.000 0.489 57 A N 0.183 123.033 122.820 0.049 0.000 1.972 57 A HA -0.045 4.276 4.320 0.000 0.000 0.219 57 A C 2.335 179.860 177.584 -0.097 0.000 1.169 57 A CA 1.576 53.585 52.037 -0.047 0.000 0.635 57 A CB -1.428 17.584 19.000 0.020 0.000 0.810 57 A HN 0.442 nan 8.150 nan 0.000 0.446 58 A N -1.392 121.390 122.820 -0.062 0.000 2.066 58 A HA 0.483 4.804 4.320 0.000 0.000 0.218 58 A C 1.208 178.737 177.584 -0.092 0.000 1.157 58 A CA 1.382 53.384 52.037 -0.058 0.000 0.670 58 A CB -0.323 18.663 19.000 -0.023 0.000 0.804 58 A HN 1.442 nan 8.150 nan 0.000 0.453 59 A N -0.059 122.671 122.820 -0.151 0.000 3.124 59 A HA 0.537 4.857 4.320 0.000 0.000 0.295 59 A C -3.003 174.391 177.584 -0.315 0.000 1.199 59 A CA -0.748 51.193 52.037 -0.161 0.000 0.845 59 A CB 0.508 19.465 19.000 -0.072 0.000 1.381 59 A HN 0.086 nan 8.150 nan 0.000 0.537 60 P HA 0.288 nan 4.420 nan 0.000 0.231 60 P C -1.240 175.915 177.300 -0.241 0.000 1.811 60 P CA 0.496 63.024 63.100 -0.954 0.000 1.051 60 P CB 0.160 31.350 31.700 -0.850 0.000 1.951 61 D N -0.126 120.252 120.400 -0.037 0.000 2.652 61 D HA 0.166 4.807 4.640 0.000 0.000 0.285 61 D C 1.122 177.493 176.300 0.118 0.000 1.173 61 D CA -1.049 52.916 54.000 -0.058 0.000 0.981 61 D CB 1.012 41.711 40.800 -0.168 0.000 1.440 61 D HN -0.066 nan 8.370 nan 0.000 0.485 62 R N -0.253 120.137 120.500 -0.184 0.000 2.080 62 R HA -0.158 4.182 4.340 0.000 0.000 0.236 62 R C 0.775 177.137 176.300 0.104 0.000 1.137 62 R CA 1.951 58.079 56.100 0.046 0.000 0.943 62 R CB -0.378 29.862 30.300 -0.100 0.000 0.846 62 R HN 0.391 nan 8.270 nan 0.000 0.431 63 D N -0.562 119.852 120.400 0.024 0.000 2.144 63 D HA -0.081 4.559 4.640 0.000 0.000 0.199 63 D C 1.727 178.067 176.300 0.067 0.000 0.984 63 D CA 1.497 55.518 54.000 0.034 0.000 0.834 63 D CB -0.479 40.321 40.800 -0.001 0.000 0.955 63 D HN 0.547 nan 8.370 nan 0.000 0.465 64 G N 0.689 109.535 108.800 0.077 0.000 2.408 64 G HA2 -0.203 3.757 3.960 0.000 0.000 0.217 64 G HA3 -0.203 3.757 3.960 0.000 0.000 0.217 64 G C 1.582 176.603 174.900 0.202 0.000 1.150 64 G CA 0.453 45.608 45.100 0.093 0.000 0.776 64 G HN 0.244 nan 8.290 nan 0.000 0.542 65 L N 0.487 121.912 121.223 0.337 0.000 2.017 65 L HA 0.115 4.456 4.340 0.000 0.000 0.208 65 L C 2.685 179.665 176.870 0.183 0.000 1.073 65 L CA 1.386 56.445 54.840 0.365 0.000 0.745 65 L CB -0.502 41.799 42.059 0.402 0.000 0.894 65 L HN 0.202 nan 8.230 nan 0.000 0.432 66 L N -0.694 120.615 121.223 0.144 0.000 2.046 66 L HA -0.160 4.180 4.340 0.000 0.000 0.208 66 L C 2.568 179.478 176.870 0.067 0.000 1.077 66 L CA 1.013 55.904 54.840 0.086 0.000 0.747 66 L CB -0.706 41.392 42.059 0.066 0.000 0.896 66 L HN 0.265 nan 8.230 nan 0.000 0.432 67 E N 0.149 120.392 120.200 0.072 0.000 2.208 67 E HA -0.117 4.234 4.350 0.000 0.000 0.193 67 E C 2.274 178.910 176.600 0.060 0.000 0.988 67 E CA 1.141 57.573 56.400 0.054 0.000 0.828 67 E CB -0.177 29.550 29.700 0.045 0.000 0.763 67 E HN 0.441 nan 8.360 nan 0.000 0.478 68 A N 0.840 123.713 122.820 0.088 0.000 1.930 68 A HA -0.114 4.206 4.320 0.000 0.000 0.217 68 A C 2.551 180.171 177.584 0.060 0.000 1.175 68 A CA 1.189 53.278 52.037 0.086 0.000 0.627 68 A CB -0.498 18.585 19.000 0.139 0.000 0.815 68 A HN 0.138 nan 8.150 nan 0.000 0.443 69 V N 0.029 119.975 119.914 0.053 0.000 2.358 69 V HA -0.244 3.877 4.120 0.000 0.000 0.246 69 V C 2.713 178.818 176.094 0.018 0.000 1.047 69 V CA 1.930 64.248 62.300 0.030 0.000 1.035 69 V CB -0.710 31.128 31.823 0.025 0.000 0.658 69 V HN 0.540 nan 8.190 nan 0.000 0.452 70 Q N -0.231 119.580 119.800 0.018 0.000 2.084 70 Q HA -0.275 4.065 4.340 0.000 0.000 0.202 70 Q C 2.249 178.262 176.000 0.022 0.000 0.978 70 Q CA 1.887 57.696 55.803 0.009 0.000 0.844 70 Q CB -0.384 28.362 28.738 0.013 0.000 0.898 70 Q HN 0.718 nan 8.270 nan 0.000 0.426 71 Q N -0.167 119.652 119.800 0.031 0.000 2.084 71 Q HA -0.121 4.220 4.340 0.000 0.000 0.202 71 Q C 1.956 177.977 176.000 0.035 0.000 0.978 71 Q CA 1.330 57.154 55.803 0.035 0.000 0.844 71 Q CB -0.019 28.740 28.738 0.035 0.000 0.898 71 Q HN 0.362 nan 8.270 nan 0.000 0.426 72 A N 0.991 123.830 122.820 0.032 0.000 1.877 72 A HA -0.269 4.051 4.320 0.000 0.000 0.216 72 A C 1.783 179.388 177.584 0.035 0.000 1.186 72 A CA 1.841 53.895 52.037 0.029 0.000 0.620 72 A CB -0.989 18.026 19.000 0.024 0.000 0.822 72 A HN 0.566 nan 8.150 nan 0.000 0.443 73 N N -0.028 118.690 118.700 0.030 0.000 2.043 73 N HA -0.138 4.602 4.740 0.000 0.000 0.193 73 N C 1.570 177.131 175.510 0.084 0.000 1.037 73 N CA 1.979 55.050 53.050 0.036 0.000 0.851 73 N CB -0.390 38.094 38.487 -0.005 0.000 1.027 73 N HN 0.466 nan 8.380 nan 0.000 0.422 74 L N -0.411 120.860 121.223 0.080 0.000 2.046 74 L HA -0.113 4.227 4.340 0.000 0.000 0.208 74 L C 2.618 179.562 176.870 0.123 0.000 1.077 74 L CA 1.023 55.940 54.840 0.129 0.000 0.747 74 L CB -0.402 41.711 42.059 0.090 0.000 0.896 74 L HN 0.218 nan 8.230 nan 0.000 0.432 75 R N 0.227 120.768 120.500 0.070 0.000 2.080 75 R HA -0.143 4.198 4.340 0.000 0.000 0.236 75 R C 2.057 178.376 176.300 0.031 0.000 1.137 75 R CA 1.872 57.994 56.100 0.036 0.000 0.943 75 R CB -0.903 29.409 30.300 0.020 0.000 0.846 75 R HN 0.108 nan 8.270 nan 0.000 0.431 76 V N 0.586 120.530 119.914 0.049 0.000 2.343 76 V HA -0.195 3.926 4.120 0.000 0.000 0.247 76 V C 2.105 178.245 176.094 0.076 0.000 1.051 76 V CA 1.954 64.278 62.300 0.040 0.000 1.036 76 V CB -0.757 31.087 31.823 0.035 0.000 0.654 76 V HN 0.320 nan 8.190 nan 0.000 0.451 77 F N 1.294 121.231 119.950 -0.021 0.000 2.186 77 F HA -0.132 4.396 4.527 0.000 0.000 0.299 77 F C 2.318 178.110 175.800 -0.012 0.000 1.090 77 F CA 1.854 59.846 58.000 -0.014 0.000 1.307 77 F CB -0.294 38.705 39.000 -0.001 0.000 1.019 77 F HN 0.228 nan 8.300 nan 0.000 0.489 78 E N 0.197 120.319 120.200 -0.130 0.000 2.110 78 E HA -0.197 4.154 4.350 0.000 0.000 0.193 78 E C 2.280 178.759 176.600 -0.202 0.000 0.988 78 E CA 1.499 57.768 56.400 -0.219 0.000 0.804 78 E CB -0.266 29.390 29.700 -0.073 0.000 0.745 78 E HN 0.447 nan 8.360 nan 0.000 0.458 79 L N -0.032 121.112 121.223 -0.130 0.000 2.179 79 L HA -0.054 4.286 4.340 0.000 0.000 0.208 79 L C 1.961 178.760 176.870 -0.118 0.000 1.096 79 L CA 0.716 55.489 54.840 -0.112 0.000 0.779 79 L CB 0.094 42.101 42.059 -0.085 0.000 0.922 79 L HN 0.140 nan 8.230 nan 0.000 0.443 80 L N -1.839 119.311 121.223 -0.122 0.000 2.781 80 L HA 0.237 4.578 4.340 0.000 0.000 0.245 80 L C 2.248 179.052 176.870 -0.111 0.000 1.118 80 L CA 0.241 55.028 54.840 -0.088 0.000 0.918 80 L CB -0.144 41.883 42.059 -0.053 0.000 1.246 80 L HN 0.138 nan 8.230 nan 0.000 0.526 81 G N -0.431 108.215 108.800 -0.257 0.000 2.509 81 G HA2 -0.174 3.786 3.960 0.000 0.000 0.218 81 G HA3 -0.174 3.786 3.960 0.000 0.000 0.218 81 G C 0.905 175.701 174.900 -0.172 0.000 1.124 81 G CA 0.469 45.395 45.100 -0.289 0.000 0.776 81 G HN 0.231 nan 8.290 nan 0.000 0.547 82 D N 0.051 120.352 120.400 -0.164 0.000 2.339 82 D HA 0.081 4.721 4.640 0.000 0.000 0.217 82 D C 1.028 177.303 176.300 -0.042 0.000 1.050 82 D CA 0.020 53.967 54.000 -0.088 0.000 0.856 82 D CB 0.491 41.234 40.800 -0.095 0.000 0.922 82 D HN 0.574 nan 8.370 nan 0.000 0.518 83 E N 1.881 122.060 120.200 -0.034 0.000 2.371 83 E HA 0.080 4.430 4.350 0.000 0.000 0.257 83 E C -1.482 175.122 176.600 0.008 0.000 1.134 83 E CA -1.060 55.333 56.400 -0.012 0.000 0.919 83 E CB 1.181 30.872 29.700 -0.015 0.000 1.025 83 E HN -0.178 nan 8.360 nan 0.000 0.438 84 P HA 0.003 nan 4.420 nan 0.000 0.236 84 P C -0.273 177.048 177.300 0.035 0.000 1.177 84 P CA 0.685 63.798 63.100 0.023 0.000 0.773 84 P CB 0.082 31.793 31.700 0.019 0.000 0.878 85 T N -3.555 111.022 114.554 0.039 0.000 2.901 85 T HA 0.482 4.833 4.350 0.000 0.000 0.293 85 T C -0.446 174.295 174.700 0.068 0.000 1.084 85 T CA -0.830 61.306 62.100 0.060 0.000 1.008 85 T CB 1.700 70.606 68.868 0.065 0.000 1.170 85 T HN -0.265 nan 8.240 nan 0.000 0.509 86 V N 2.350 122.330 119.914 0.109 0.000 2.488 86 V HA 0.519 4.639 4.120 0.000 0.000 0.277 86 V C 0.252 176.402 176.094 0.093 0.000 1.046 86 V CA -0.212 62.169 62.300 0.134 0.000 0.986 86 V CB 0.927 32.881 31.823 0.218 0.000 0.989 86 V HN 1.060 nan 8.190 nan 0.000 0.475 87 S N 2.545 118.194 115.700 -0.085 0.000 2.566 87 S HA 0.959 5.430 4.470 0.000 0.000 0.298 87 S C 0.290 174.529 174.600 -0.601 0.000 1.083 87 S CA -0.054 57.904 58.200 -0.403 0.000 0.978 87 S CB 2.056 65.102 63.200 -0.257 0.000 1.073 87 S HN 1.180 nan 8.310 nan 0.000 0.491 88 G N 0.073 108.144 108.800 -1.215 0.000 2.494 88 G HA2 0.635 4.596 3.960 0.000 0.000 0.308 88 G HA3 0.635 4.596 3.960 0.000 0.000 0.308 88 G C -1.386 173.145 174.900 -0.614 0.000 1.263 88 G CA -0.309 44.364 45.100 -0.712 0.000 0.840 88 G HN 0.769 nan 8.290 nan 0.000 0.479 89 T N -0.791 113.710 114.554 -0.089 0.000 2.885 89 T HA 0.625 4.976 4.350 0.000 0.000 0.322 89 T C 0.264 175.070 174.700 0.178 0.000 1.387 89 T CA 0.532 62.680 62.100 0.081 0.000 1.041 89 T CB 1.202 70.080 68.868 0.017 0.000 1.287 89 T HN 1.465 nan 8.240 nan 0.000 0.491 90 T N 1.551 116.213 114.554 0.180 0.000 2.788 90 T HA 0.686 5.036 4.350 0.000 0.000 0.287 90 T C -0.175 174.571 174.700 0.077 0.000 1.007 90 T CA -0.628 61.544 62.100 0.120 0.000 1.005 90 T CB 0.732 69.656 68.868 0.092 0.000 1.012 90 T HN 0.650 nan 8.240 nan 0.000 0.530 91 L N 0.577 121.834 121.223 0.057 0.000 2.543 91 L HA 0.546 4.886 4.340 0.000 0.000 0.265 91 L C -1.146 175.737 176.870 0.022 0.000 0.945 91 L CA -0.355 54.506 54.840 0.036 0.000 0.869 91 L CB 2.283 44.360 42.059 0.030 0.000 1.294 91 L HN 0.925 nan 8.230 nan 0.000 0.405 92 T N 3.896 118.455 114.554 0.009 0.000 2.847 92 T HA 0.787 5.138 4.350 0.000 0.000 0.291 92 T C -0.648 174.046 174.700 -0.010 0.000 0.998 92 T CA -0.349 61.747 62.100 -0.006 0.000 0.967 92 T CB 1.553 70.407 68.868 -0.022 0.000 0.954 92 T HN 0.657 nan 8.240 nan 0.000 0.441 93 A N 3.072 125.879 122.820 -0.023 0.000 2.355 93 A HA 0.851 5.171 4.320 0.000 0.000 0.317 93 A C -0.738 176.808 177.584 -0.062 0.000 1.094 93 A CA -0.646 51.357 52.037 -0.056 0.000 0.764 93 A CB 1.214 20.160 19.000 -0.090 0.000 1.230 93 A HN 0.651 nan 8.150 nan 0.000 0.448 94 V N 1.440 121.313 119.914 -0.068 0.000 2.495 94 V HA 0.707 4.827 4.120 0.000 0.000 0.298 94 V C 0.264 176.252 176.094 -0.176 0.000 1.031 94 V CA -0.270 61.989 62.300 -0.069 0.000 0.871 94 V CB 1.591 33.415 31.823 0.002 0.000 0.988 94 V HN 1.237 nan 8.190 nan 0.000 0.432 95 A N 4.253 126.885 122.820 -0.314 0.000 2.291 95 A HA 0.691 5.012 4.320 0.000 0.000 0.311 95 A C -0.364 176.928 177.584 -0.488 0.000 1.224 95 A CA -0.458 51.206 52.037 -0.621 0.000 0.821 95 A CB 1.288 19.558 19.000 -1.217 0.000 1.172 95 A HN 0.720 nan 8.150 nan 0.000 0.494 96 V N 4.245 124.011 119.914 -0.248 0.000 2.008 96 V HA 0.117 4.237 4.120 0.000 0.000 0.262 96 V C -0.403 175.685 176.094 -0.011 0.000 1.580 96 V CA -0.092 62.168 62.300 -0.066 0.000 1.515 96 V CB -2.001 29.845 31.823 0.037 0.000 1.474 96 V HN 0.627 nan 8.190 nan 0.000 0.504 97 F N 1.238 121.243 119.950 0.092 0.000 2.506 97 F HA 0.255 4.782 4.527 0.000 0.000 0.351 97 F C 1.261 177.095 175.800 0.058 0.000 1.136 97 F CA -0.354 57.697 58.000 0.086 0.000 1.298 97 F CB 0.322 39.368 39.000 0.078 0.000 1.145 97 F HN 0.281 nan 8.300 nan 0.000 0.593 98 E N 3.325 123.687 120.200 0.269 0.000 2.409 98 E HA 0.038 4.388 4.350 0.000 0.000 0.257 98 E C -1.479 175.189 176.600 0.114 0.000 1.150 98 E CA -1.434 55.055 56.400 0.148 0.000 0.942 98 E CB -0.067 29.698 29.700 0.107 0.000 0.979 98 E HN 0.255 nan 8.360 nan 0.000 0.447 99 P HA -0.142 nan 4.420 nan 0.000 0.216 99 P C 1.211 178.518 177.300 0.010 0.000 1.150 99 P CA 1.766 64.889 63.100 0.038 0.000 0.843 99 P CB 0.094 31.811 31.700 0.028 0.000 0.787 100 G N -0.569 108.236 108.800 0.008 0.000 2.470 100 G HA2 -0.233 3.728 3.960 0.000 0.000 0.220 100 G HA3 -0.233 3.728 3.960 0.000 0.000 0.220 100 G C 1.271 176.137 174.900 -0.057 0.000 1.121 100 G CA 0.391 45.480 45.100 -0.018 0.000 0.766 100 G HN 0.354 nan 8.290 nan 0.000 0.553 101 Q N -0.495 119.260 119.800 -0.074 0.000 2.204 101 Q HA 0.327 4.667 4.340 0.000 0.000 0.209 101 Q C 1.438 177.277 176.000 -0.269 0.000 0.861 101 Q CA 0.211 55.877 55.803 -0.228 0.000 0.971 101 Q CB 0.646 29.184 28.738 -0.334 0.000 1.095 101 Q HN 0.461 nan 8.270 nan 0.000 0.486 102 G N -0.047 108.685 108.800 -0.112 0.000 2.176 102 G HA2 -0.197 3.763 3.960 0.000 0.000 0.232 102 G HA3 -0.197 3.763 3.960 0.000 0.000 0.232 102 G C 0.473 175.378 174.900 0.008 0.000 0.986 102 G CA -0.115 44.940 45.100 -0.076 0.000 0.643 102 G HN 0.800 nan 8.290 nan 0.000 0.522 103 G N -0.868 107.985 108.800 0.088 0.000 2.795 103 G HA2 0.201 4.161 3.960 0.000 0.000 0.664 103 G HA3 0.201 4.161 3.960 0.000 0.000 0.664 103 G C -2.037 173.003 174.900 0.233 0.000 1.381 103 G CA -0.003 45.180 45.100 0.139 0.000 0.853 103 G HN 0.865 nan 8.290 nan 0.000 0.545 104 P HA 0.441 nan 4.420 nan 0.000 0.266 104 P C -0.231 177.150 177.300 0.135 0.000 1.195 104 P CA 0.012 63.191 63.100 0.131 0.000 0.768 104 P CB 0.806 32.546 31.700 0.067 0.000 0.838 105 L N 4.339 125.633 121.223 0.119 0.000 2.422 105 L HA 0.638 4.978 4.340 0.000 0.000 0.264 105 L C -1.303 175.599 176.870 0.053 0.000 0.984 105 L CA -0.792 54.123 54.840 0.125 0.000 0.819 105 L CB 2.417 44.639 42.059 0.273 0.000 1.330 105 L HN 0.116 nan 8.230 nan 0.000 0.410 106 V N 5.463 125.418 119.914 0.068 0.000 2.555 106 V HA 0.779 4.900 4.120 0.000 0.000 0.302 106 V C -1.228 174.903 176.094 0.061 0.000 1.038 106 V CA -0.367 61.959 62.300 0.043 0.000 0.887 106 V CB 2.132 33.976 31.823 0.035 0.000 0.991 106 V HN 0.542 nan 8.190 nan 0.000 0.434 107 V N 6.726 126.661 119.914 0.036 0.000 2.531 107 V HA 0.607 4.727 4.120 0.000 0.000 0.301 107 V C -0.569 175.546 176.094 0.035 0.000 1.034 107 V CA -0.575 61.753 62.300 0.047 0.000 0.865 107 V CB 1.750 33.597 31.823 0.041 0.000 0.995 107 V HN 1.117 nan 8.190 nan 0.000 0.424 108 N N 3.767 122.503 118.700 0.059 0.000 2.308 108 N HA 0.798 5.538 4.740 0.000 0.000 0.283 108 N C -1.588 174.013 175.510 0.152 0.000 1.105 108 N CA -0.871 52.213 53.050 0.057 0.000 0.840 108 N CB 2.474 40.960 38.487 -0.002 0.000 1.633 108 N HN 0.474 nan 8.380 nan 0.000 0.476 109 I N 1.300 121.952 120.570 0.138 0.000 2.512 109 I HA 0.715 4.885 4.170 0.000 0.000 0.287 109 I C 0.667 176.903 176.117 0.198 0.000 1.069 109 I CA -0.275 61.161 61.300 0.228 0.000 1.056 109 I CB 1.502 39.563 38.000 0.101 0.000 1.229 109 I HN 1.079 nan 8.210 nan 0.000 0.429 110 G N 5.292 114.280 108.800 0.314 0.000 2.464 110 G HA2 -0.164 3.796 3.960 0.000 0.000 0.216 110 G HA3 -0.164 3.796 3.960 0.000 0.000 0.216 110 G C -0.650 174.181 174.900 -0.115 0.000 1.186 110 G CA 0.194 45.347 45.100 0.087 0.000 1.010 110 G HN 0.835 nan 8.290 nan 0.000 0.585 111 D N -0.842 119.507 120.400 -0.084 0.000 2.760 111 D HA 0.401 5.041 4.640 0.000 0.000 0.314 111 D C 0.092 176.339 176.300 -0.088 0.000 1.464 111 D CA 0.379 54.301 54.000 -0.130 0.000 0.797 111 D CB 0.085 40.822 40.800 -0.105 0.000 1.149 111 D HN 0.449 nan 8.370 nan 0.000 0.455 112 S N 2.220 117.878 115.700 -0.069 0.000 2.464 112 S HA 0.439 4.910 4.470 0.000 0.000 0.313 112 S C -2.502 172.045 174.600 -0.089 0.000 1.078 112 S CA -0.853 57.327 58.200 -0.033 0.000 1.096 112 S CB 1.171 64.376 63.200 0.008 0.000 1.032 112 S HN 0.190 nan 8.310 nan 0.000 0.498 113 P HA 0.294 nan 4.420 nan 0.000 0.276 113 P C -0.704 176.384 177.300 -0.353 0.000 1.244 113 P CA -0.816 62.063 63.100 -0.368 0.000 0.801 113 P CB 0.534 31.823 31.700 -0.686 0.000 1.006 114 L N 2.995 123.989 121.223 -0.382 0.000 2.295 114 L HA 0.461 4.801 4.340 0.000 0.000 0.285 114 L C -1.354 175.264 176.870 -0.420 0.000 1.035 114 L CA -0.413 54.275 54.840 -0.254 0.000 0.806 114 L CB -0.011 41.972 42.059 -0.127 0.000 1.214 114 L HN 0.256 nan 8.230 nan 0.000 0.426 115 Y N 3.743 124.031 120.300 -0.019 0.000 2.524 115 Y HA 0.633 5.184 4.550 0.000 0.000 0.344 115 Y C -0.084 175.814 175.900 -0.003 0.000 1.012 115 Y CA -0.803 57.291 58.100 -0.011 0.000 1.068 115 Y CB 1.544 40.014 38.460 0.016 0.000 1.249 115 Y HN 0.518 nan 8.280 nan 0.000 0.468 116 R N 2.002 122.601 120.500 0.165 0.000 2.514 116 R HA 0.676 5.016 4.340 0.000 0.000 0.301 116 R C -1.920 174.448 176.300 0.113 0.000 0.962 116 R CA -0.760 55.402 56.100 0.104 0.000 0.882 116 R CB 0.787 31.125 30.300 0.064 0.000 1.143 116 R HN 0.687 nan 8.270 nan 0.000 0.452 117 I N 4.168 124.786 120.570 0.081 0.000 2.355 117 I HA 0.423 4.593 4.170 0.000 0.000 0.288 117 I C -0.260 175.893 176.117 0.060 0.000 0.999 117 I CA -0.145 61.197 61.300 0.071 0.000 1.163 117 I CB 1.477 39.502 38.000 0.041 0.000 1.316 117 I HN 0.487 nan 8.210 nan 0.000 0.454 118 R N 5.200 125.749 120.500 0.082 0.000 2.533 118 R HA 0.316 4.656 4.340 0.000 0.000 0.288 118 R C -1.109 175.255 176.300 0.106 0.000 1.039 118 R CA -0.395 55.749 56.100 0.074 0.000 0.909 118 R CB 1.096 31.432 30.300 0.060 0.000 1.195 118 R HN 0.614 nan 8.270 nan 0.000 0.438 119 D N 3.391 123.837 120.400 0.077 0.000 2.751 119 D HA -0.196 4.445 4.640 0.000 0.000 0.233 119 D C 0.770 177.120 176.300 0.083 0.000 1.149 119 D CA 2.113 56.164 54.000 0.085 0.000 0.682 119 D CB -1.003 39.865 40.800 0.114 0.000 1.068 119 D HN 1.085 nan 8.370 nan 0.000 0.429 120 G N -1.138 107.681 108.800 0.033 0.000 2.199 120 G HA2 -0.334 3.627 3.960 0.000 0.000 0.254 120 G HA3 -0.334 3.627 3.960 0.000 0.000 0.254 120 G C 0.099 174.927 174.900 -0.120 0.000 0.982 120 G CA 0.421 45.488 45.100 -0.054 0.000 0.632 120 G HN 0.643 nan 8.290 nan 0.000 0.529 121 H N -0.556 118.525 119.070 0.018 0.000 2.463 121 H HA 0.736 5.292 4.556 0.000 0.000 0.332 121 H C 0.278 175.627 175.328 0.036 0.000 1.127 121 H CA -0.210 55.853 56.048 0.026 0.000 1.238 121 H CB 1.526 31.305 29.762 0.027 0.000 1.478 121 H HN 0.277 nan 8.280 nan 0.000 0.499 122 M N 2.482 122.186 119.600 0.174 0.000 2.253 122 M HA 0.338 4.818 4.480 0.000 0.000 0.314 122 M C -1.380 175.029 176.300 0.183 0.000 1.019 122 M CA -0.357 55.031 55.300 0.146 0.000 0.932 122 M CB 1.038 33.683 32.600 0.074 0.000 1.606 122 M HN 0.637 nan 8.290 nan 0.000 0.430 123 E N 3.251 123.566 120.200 0.191 0.000 2.210 123 E HA 0.245 4.595 4.350 0.000 0.000 0.266 123 E C -1.486 175.215 176.600 0.168 0.000 0.883 123 E CA -0.722 55.765 56.400 0.145 0.000 0.761 123 E CB 2.422 32.164 29.700 0.070 0.000 1.156 123 E HN 0.597 nan 8.360 nan 0.000 0.412 124 Q N 3.619 123.464 119.800 0.074 0.000 2.288 124 Q HA 0.156 4.497 4.340 0.000 0.000 0.258 124 Q C 0.078 175.977 176.000 -0.169 0.000 0.957 124 Q CA -0.046 55.647 55.803 -0.184 0.000 0.919 124 Q CB 0.663 29.224 28.738 -0.294 0.000 1.185 124 Q HN 0.684 nan 8.270 nan 0.000 0.408 125 L N 2.485 123.590 121.223 -0.196 0.000 2.463 125 L HA 0.140 4.480 4.340 0.000 0.000 0.219 125 L C 0.911 177.691 176.870 -0.150 0.000 1.088 125 L CA 0.222 54.984 54.840 -0.129 0.000 0.849 125 L CB 0.142 42.155 42.059 -0.076 0.000 1.012 125 L HN 0.658 nan 8.230 nan 0.000 0.468 126 T N -3.489 110.940 114.554 -0.207 0.000 2.943 126 T HA 0.293 4.643 4.350 0.000 0.000 0.284 126 T C -0.442 174.123 174.700 -0.226 0.000 1.015 126 T CA -0.798 61.184 62.100 -0.196 0.000 1.042 126 T CB 2.297 71.037 68.868 -0.213 0.000 1.055 126 T HN -0.179 nan 8.240 nan 0.000 0.500 127 D N 0.754 121.027 120.400 -0.212 0.000 2.350 127 D HA 0.211 4.851 4.640 0.000 0.000 0.249 127 D C -0.687 175.371 176.300 -0.402 0.000 1.119 127 D CA -0.204 53.658 54.000 -0.230 0.000 0.886 127 D CB 0.665 41.396 40.800 -0.115 0.000 1.195 127 D HN 0.378 nan 8.370 nan 0.000 0.437 128 D N 1.937 122.137 120.400 -0.332 0.000 2.277 128 D HA 0.111 4.751 4.640 0.000 0.000 0.249 128 D C -0.327 175.797 176.300 -0.292 0.000 1.134 128 D CA -0.106 53.678 54.000 -0.360 0.000 0.863 128 D CB 0.503 41.162 40.800 -0.235 0.000 1.143 128 D HN 0.431 nan 8.370 nan 0.000 0.458 129 H N 0.494 119.510 119.070 -0.089 0.000 2.820 129 H HA 0.344 4.901 4.556 0.000 0.000 0.248 129 H C 0.205 175.474 175.328 -0.098 0.000 1.714 129 H CA -0.455 55.543 56.048 -0.084 0.000 1.334 129 H CB 0.058 29.782 29.762 -0.064 0.000 1.693 129 H HN 0.208 nan 8.280 nan 0.000 0.548 130 S N -0.482 115.196 115.700 -0.037 0.000 2.651 130 S HA 0.224 4.694 4.470 0.000 0.000 0.279 130 S C 0.845 175.373 174.600 -0.120 0.000 1.148 130 S CA -0.879 57.264 58.200 -0.095 0.000 0.837 130 S CB 1.260 64.387 63.200 -0.121 0.000 1.138 130 S HN 0.129 nan 8.310 nan 0.000 0.478 131 V N 1.323 121.145 119.914 -0.153 0.000 2.332 131 V HA -0.144 3.976 4.120 0.000 0.000 0.248 131 V C 3.000 178.930 176.094 -0.273 0.000 1.055 131 V CA 2.651 64.846 62.300 -0.175 0.000 1.038 131 V CB -1.634 30.095 31.823 -0.155 0.000 0.651 131 V HN 1.006 nan 8.190 nan 0.000 0.450 132 A N 0.421 123.035 122.820 -0.342 0.000 1.898 132 A HA -0.054 4.267 4.320 0.000 0.000 0.216 132 A C 2.414 179.849 177.584 -0.249 0.000 1.181 132 A CA 1.824 53.603 52.037 -0.430 0.000 0.620 132 A CB -1.174 17.644 19.000 -0.304 0.000 0.819 132 A HN 0.533 nan 8.150 nan 0.000 0.442 133 G N -0.619 108.071 108.800 -0.184 0.000 2.422 133 G HA2 -0.150 3.810 3.960 0.000 0.000 0.218 133 G HA3 -0.150 3.810 3.960 0.000 0.000 0.218 133 G C 1.353 176.184 174.900 -0.114 0.000 1.140 133 G CA 0.888 45.899 45.100 -0.149 0.000 0.775 133 G HN 0.476 nan 8.290 nan 0.000 0.545 134 E N 0.407 120.545 120.200 -0.103 0.000 2.150 134 E HA 0.005 4.356 4.350 0.000 0.000 0.193 134 E C 2.635 179.187 176.600 -0.080 0.000 0.985 134 E CA 0.300 56.658 56.400 -0.070 0.000 0.814 134 E CB -0.204 29.460 29.700 -0.060 0.000 0.752 134 E HN 0.448 nan 8.360 nan 0.000 0.466 135 L N 0.400 121.555 121.223 -0.113 0.000 2.141 135 L HA -0.139 4.202 4.340 0.000 0.000 0.209 135 L C 2.472 179.301 176.870 -0.068 0.000 1.094 135 L CA 0.545 55.331 54.840 -0.091 0.000 0.763 135 L CB -0.416 41.571 42.059 -0.120 0.000 0.908 135 L HN -0.025 nan 8.230 nan 0.000 0.437 136 V N 0.063 119.928 119.914 -0.083 0.000 2.295 136 V HA -0.299 3.821 4.120 0.000 0.000 0.246 136 V C 2.656 178.714 176.094 -0.060 0.000 1.049 136 V CA 2.063 64.323 62.300 -0.068 0.000 1.024 136 V CB -0.697 31.074 31.823 -0.087 0.000 0.648 136 V HN 0.478 nan 8.190 nan 0.000 0.447 137 R N -0.098 120.364 120.500 -0.063 0.000 2.105 137 R HA -0.164 4.176 4.340 0.000 0.000 0.239 137 R C 1.980 178.255 176.300 -0.042 0.000 1.135 137 R CA 1.720 57.789 56.100 -0.052 0.000 0.967 137 R CB -0.187 30.089 30.300 -0.040 0.000 0.861 137 R HN 0.306 nan 8.270 nan 0.000 0.442 138 M N -0.110 119.467 119.600 -0.039 0.000 2.561 138 M HA 0.194 4.674 4.480 0.000 0.000 0.238 138 M C 0.954 177.239 176.300 -0.025 0.000 1.131 138 M CA 0.963 56.245 55.300 -0.030 0.000 1.046 138 M CB 0.006 32.589 32.600 -0.027 0.000 1.532 138 M HN 0.522 nan 8.290 nan 0.000 0.497 139 G N 1.306 110.090 108.800 -0.027 0.000 2.225 139 G HA2 -0.278 3.682 3.960 0.000 0.000 0.267 139 G HA3 -0.278 3.682 3.960 0.000 0.000 0.267 139 G C 0.780 175.674 174.900 -0.009 0.000 1.024 139 G CA 0.775 45.864 45.100 -0.019 0.000 0.784 139 G HN 0.551 nan 8.290 nan 0.000 0.507 140 E N -0.900 119.294 120.200 -0.009 0.000 2.276 140 E HA 0.279 4.629 4.350 0.000 0.000 0.193 140 E C 1.501 178.112 176.600 0.017 0.000 0.983 140 E CA 0.963 57.365 56.400 0.004 0.000 0.861 140 E CB 0.357 30.059 29.700 0.003 0.000 0.817 140 E HN 0.883 nan 8.360 nan 0.000 0.485 141 I N -1.913 118.665 120.570 0.013 0.000 3.074 141 I HA 0.398 4.568 4.170 0.000 0.000 0.310 141 I C -0.015 176.116 176.117 0.023 0.000 1.153 141 I CA -1.180 60.141 61.300 0.034 0.000 0.993 141 I CB 2.115 40.147 38.000 0.053 0.000 1.237 141 I HN -0.231 nan 8.210 nan 0.000 0.443 142 T N -0.018 114.565 114.554 0.049 0.000 2.849 142 T HA 0.334 4.684 4.350 0.000 0.000 0.284 142 T C 0.906 175.622 174.700 0.026 0.000 1.004 142 T CA -0.283 61.845 62.100 0.047 0.000 1.021 142 T CB 1.602 70.528 68.868 0.096 0.000 1.013 142 T HN 0.866 nan 8.240 nan 0.000 0.527 143 R N -0.503 120.000 120.500 0.004 0.000 2.105 143 R HA -0.168 4.172 4.340 0.000 0.000 0.239 143 R C 2.322 178.599 176.300 -0.038 0.000 1.135 143 R CA 1.892 57.965 56.100 -0.045 0.000 0.967 143 R CB -0.745 29.520 30.300 -0.059 0.000 0.861 143 R HN 0.941 nan 8.270 nan 0.000 0.442 144 H N 0.251 119.310 119.070 -0.018 0.000 2.321 144 H HA -0.069 4.487 4.556 0.000 0.000 0.300 144 H C 1.583 176.933 175.328 0.036 0.000 1.087 144 H CA 2.235 58.302 56.048 0.031 0.000 1.319 144 H CB 0.078 29.922 29.762 0.136 0.000 1.379 144 H HN 0.318 nan 8.280 nan 0.000 0.501 145 E N -0.009 120.251 120.200 0.100 0.000 2.085 145 E HA -0.211 4.139 4.350 0.000 0.000 0.194 145 E C 2.342 178.943 176.600 0.001 0.000 0.994 145 E CA 0.930 57.399 56.400 0.115 0.000 0.801 145 E CB -0.228 29.565 29.700 0.156 0.000 0.743 145 E HN 0.634 nan 8.360 nan 0.000 0.453 146 A N 1.296 124.075 122.820 -0.068 0.000 2.024 146 A HA -0.220 4.100 4.320 0.000 0.000 0.220 146 A C 1.956 179.404 177.584 -0.227 0.000 1.164 146 A CA 1.286 53.262 52.037 -0.101 0.000 0.643 146 A CB -0.429 18.490 19.000 -0.135 0.000 0.806 146 A HN 0.114 nan 8.150 nan 0.000 0.451 147 R N -1.761 118.422 120.500 -0.528 0.000 2.159 147 R HA -0.189 4.151 4.340 0.000 0.000 0.237 147 R C 1.140 176.921 176.300 -0.866 0.000 1.131 147 R CA 1.667 57.235 56.100 -0.888 0.000 0.982 147 R CB -0.265 29.053 30.300 -1.637 0.000 0.868 147 R HN 0.852 nan 8.270 nan 0.000 0.453 148 W N -1.199 120.082 121.300 -0.031 0.000 3.127 148 W HA 0.177 4.837 4.660 0.000 0.000 0.344 148 W C 0.671 177.204 176.519 0.024 0.000 1.151 148 W CA -0.897 56.439 57.345 -0.016 0.000 1.765 148 W CB 0.151 29.576 29.460 -0.057 0.000 1.085 148 W HN 0.012 nan 8.180 nan 0.000 0.596 149 H N 4.539 123.655 119.070 0.078 0.000 2.848 149 H HA 0.015 4.571 4.556 0.000 0.000 0.341 149 H C -1.345 174.037 175.328 0.089 0.000 1.060 149 H CA -0.840 55.250 56.048 0.071 0.000 1.444 149 H CB 1.665 31.435 29.762 0.014 0.000 1.446 149 H HN -0.116 nan 8.280 nan 0.000 0.583 150 P HA -0.059 nan 4.420 nan 0.000 0.234 150 P C 0.267 177.722 177.300 0.258 0.000 1.167 150 P CA 0.975 64.113 63.100 0.062 0.000 0.763 150 P CB 0.359 32.027 31.700 -0.054 0.000 0.835 151 Q N -0.447 119.593 119.800 0.401 0.000 2.179 151 Q HA 0.134 4.474 4.340 0.000 0.000 0.213 151 Q C 1.871 177.914 176.000 0.071 0.000 0.833 151 Q CA -0.250 55.681 55.803 0.213 0.000 0.990 151 Q CB 0.215 29.065 28.738 0.186 0.000 1.132 151 Q HN 0.343 nan 8.270 nan 0.000 0.493 152 R N 0.453 121.076 120.500 0.205 0.000 2.280 152 R HA -0.099 4.241 4.340 0.000 0.000 0.207 152 R C 1.387 177.697 176.300 0.016 0.000 1.043 152 R CA 1.222 57.346 56.100 0.041 0.000 1.006 152 R CB -0.395 29.926 30.300 0.035 0.000 0.885 152 R HN 0.366 nan 8.270 nan 0.000 0.467 153 H N 0.506 119.565 119.070 -0.018 0.000 2.547 153 H HA 0.191 4.747 4.556 0.000 0.000 0.266 153 H C 0.150 175.429 175.328 -0.082 0.000 0.988 153 H CA -0.086 55.936 56.048 -0.044 0.000 1.147 153 H CB -0.116 29.632 29.762 -0.024 0.000 1.365 153 H HN 0.152 nan 8.280 nan 0.000 0.589 154 L N 2.320 123.247 121.223 -0.493 0.000 2.262 154 L HA 0.294 4.635 4.340 0.000 0.000 0.288 154 L C -0.059 176.662 176.870 -0.248 0.000 1.035 154 L CA -0.541 54.054 54.840 -0.409 0.000 0.820 154 L CB 1.740 43.534 42.059 -0.442 0.000 1.204 154 L HN 0.005 nan 8.230 nan 0.000 0.424 155 L N 2.637 123.715 121.223 -0.241 0.000 2.417 155 L HA 0.191 4.531 4.340 0.000 0.000 0.268 155 L C 1.412 178.213 176.870 -0.115 0.000 1.158 155 L CA -0.048 54.692 54.840 -0.165 0.000 0.819 155 L CB 1.245 43.185 42.059 -0.197 0.000 1.112 155 L HN 0.695 nan 8.230 nan 0.000 0.458 156 T N -1.444 113.078 114.554 -0.052 0.000 3.001 156 T HA 0.183 4.533 4.350 0.000 0.000 0.251 156 T C 0.633 175.315 174.700 -0.031 0.000 1.040 156 T CA -0.188 61.888 62.100 -0.040 0.000 0.985 156 T CB 0.290 69.139 68.868 -0.031 0.000 1.011 156 T HN 0.507 nan 8.240 nan 0.000 0.509 157 R N 0.168 120.669 120.500 0.002 0.000 2.651 157 R HA 0.726 5.066 4.340 0.000 0.000 0.278 157 R C -2.019 174.315 176.300 0.056 0.000 1.010 157 R CA -0.444 55.648 56.100 -0.014 0.000 0.896 157 R CB 2.098 32.315 30.300 -0.138 0.000 1.211 157 R HN 0.332 nan 8.270 nan 0.000 0.456 158 A N 3.472 126.331 122.820 0.065 0.000 2.612 158 A HA 0.458 4.778 4.320 0.000 0.000 0.293 158 A C -1.944 175.696 177.584 0.094 0.000 1.075 158 A CA -0.712 51.412 52.037 0.145 0.000 0.680 158 A CB 1.552 20.736 19.000 0.306 0.000 1.279 158 A HN 0.661 nan 8.150 nan 0.000 0.411 159 L N 1.303 122.585 121.223 0.097 0.000 2.312 159 L HA 0.612 4.952 4.340 0.000 0.000 0.281 159 L C 1.148 178.048 176.870 0.051 0.000 1.070 159 L CA 1.350 56.219 54.840 0.049 0.000 0.805 159 L CB 1.396 43.479 42.059 0.041 0.000 1.174 159 L HN 1.917 nan 8.230 nan 0.000 0.434 160 G N 3.716 112.545 108.800 0.048 0.000 2.157 160 G HA2 -0.298 3.662 3.960 0.000 0.000 0.239 160 G HA3 -0.298 3.662 3.960 0.000 0.000 0.239 160 G C 0.513 175.517 174.900 0.173 0.000 0.982 160 G CA 0.509 45.669 45.100 0.099 0.000 0.650 160 G HN 0.866 nan 8.290 nan 0.000 0.527 161 I N -2.134 118.487 120.570 0.085 0.000 3.941 161 I HA 0.635 4.805 4.170 0.000 0.000 0.321 161 I C 0.832 176.856 176.117 -0.156 0.000 1.284 161 I CA 0.444 61.808 61.300 0.107 0.000 1.226 161 I CB 0.689 38.769 38.000 0.133 0.000 1.045 161 I HN 0.564 nan 8.210 nan 0.000 0.420 162 G N 1.220 109.678 108.800 -0.571 0.000 2.559 162 G HA2 0.382 4.343 3.960 0.000 0.000 0.291 162 G HA3 0.382 4.343 3.960 0.000 0.000 0.291 162 G C -2.781 171.524 174.900 -0.990 0.000 1.424 162 G CA -0.439 43.963 45.100 -1.163 0.000 0.786 162 G HN -0.229 nan 8.290 nan 0.000 0.485 163 P HA -0.021 nan 4.420 nan 0.000 0.229 163 P C 0.165 177.410 177.300 -0.091 0.000 1.160 163 P CA 0.838 63.764 63.100 -0.289 0.000 0.777 163 P CB 0.218 31.862 31.700 -0.094 0.000 0.814 164 H N -0.055 118.907 119.070 -0.180 0.000 2.505 164 H HA 0.525 5.081 4.556 0.000 0.000 0.338 164 H C -1.297 173.974 175.328 -0.097 0.000 1.057 164 H CA -0.854 55.130 56.048 -0.106 0.000 1.202 164 H CB 1.421 31.130 29.762 -0.088 0.000 1.466 164 H HN -0.148 nan 8.280 nan 0.000 0.499 165 I N 3.401 123.562 120.570 -0.681 0.000 2.647 165 I HA 0.421 4.591 4.170 0.000 0.000 0.295 165 I C -0.503 175.197 176.117 -0.695 0.000 1.078 165 I CA -0.342 60.622 61.300 -0.561 0.000 1.048 165 I CB 2.175 40.032 38.000 -0.239 0.000 1.239 165 I HN 0.746 nan 8.210 nan 0.000 0.421 166 G N 7.686 116.224 108.800 -0.437 0.000 3.378 166 G HA2 0.516 4.476 3.960 0.000 0.000 0.332 166 G HA3 0.516 4.476 3.960 0.000 0.000 0.332 166 G C -2.925 171.886 174.900 -0.150 0.000 1.490 166 G CA -1.101 43.860 45.100 -0.232 0.000 1.068 166 G HN 0.415 nan 8.290 nan 0.000 0.492 167 P HA 0.197 nan 4.420 nan 0.000 0.274 167 P C -0.657 176.647 177.300 0.007 0.000 1.237 167 P CA -0.310 62.771 63.100 -0.032 0.000 0.793 167 P CB 1.633 33.335 31.700 0.003 0.000 0.977 168 D N -0.104 120.340 120.400 0.073 0.000 2.372 168 D HA 0.273 4.913 4.640 0.000 0.000 0.243 168 D C -0.378 175.988 176.300 0.110 0.000 1.121 168 D CA 0.204 54.267 54.000 0.106 0.000 0.898 168 D CB 0.802 41.698 40.800 0.159 0.000 1.202 168 D HN 0.026 nan 8.370 nan 0.000 0.428 169 V N 3.189 123.189 119.914 0.142 0.000 2.777 169 V HA 0.696 4.816 4.120 0.000 0.000 0.306 169 V C -1.875 174.368 176.094 0.248 0.000 1.112 169 V CA -0.546 61.842 62.300 0.146 0.000 0.917 169 V CB 1.359 33.237 31.823 0.093 0.000 1.018 169 V HN 0.454 nan 8.190 nan 0.000 0.426 170 F N 3.309 123.280 119.950 0.034 0.000 2.693 170 F HA 0.763 5.290 4.527 0.000 0.000 0.309 170 F C 0.562 176.385 175.800 0.040 0.000 1.129 170 F CA 0.090 58.108 58.000 0.030 0.000 0.948 170 F CB 1.907 40.916 39.000 0.015 0.000 1.315 170 F HN 0.806 nan 8.300 nan 0.000 0.447 171 G N 2.781 111.428 108.800 -0.255 0.000 2.554 171 G HA2 0.415 4.375 3.960 0.000 0.000 0.238 171 G HA3 0.415 4.375 3.960 0.000 0.000 0.238 171 G C -0.758 174.242 174.900 0.166 0.000 1.259 171 G CA -0.406 44.673 45.100 -0.035 0.000 0.843 171 G HN 0.589 nan 8.290 nan 0.000 0.582 172 I N 1.039 121.674 120.570 0.109 0.000 2.330 172 I HA 0.116 4.286 4.170 0.000 0.000 0.289 172 I C -0.505 175.661 176.117 0.082 0.000 1.001 172 I CA -0.692 60.667 61.300 0.099 0.000 1.193 172 I CB 1.771 39.807 38.000 0.061 0.000 1.345 172 I HN 0.310 nan 8.210 nan 0.000 0.461 173 D N 7.702 128.153 120.400 0.085 0.000 2.374 173 D HA 0.311 4.952 4.640 0.000 0.000 0.240 173 D C -0.658 175.670 176.300 0.046 0.000 1.229 173 D CA -0.076 53.963 54.000 0.065 0.000 0.895 173 D CB 0.378 41.217 40.800 0.066 0.000 1.046 173 D HN 0.662 nan 8.370 nan 0.000 0.498 174 C N 1.519 120.843 119.300 0.040 0.000 3.318 174 C HA 1.070 5.531 4.460 0.000 0.000 0.322 174 C C 0.110 175.117 174.990 0.029 0.000 1.398 174 C CA -0.313 58.724 59.018 0.031 0.000 1.339 174 C CB 1.454 29.209 27.740 0.026 0.000 1.668 174 C HN 0.615 nan 8.230 nan 0.000 0.462 175 G N -0.382 108.432 108.800 0.023 0.000 2.488 175 G HA2 0.716 4.676 3.960 0.000 0.000 0.301 175 G HA3 0.716 4.676 3.960 0.000 0.000 0.301 175 G C -3.595 171.315 174.900 0.018 0.000 1.339 175 G CA -0.920 44.193 45.100 0.022 0.000 0.803 175 G HN 0.604 nan 8.290 nan 0.000 0.482 176 P HA 0.290 nan 4.420 nan 0.000 0.264 176 P C 1.032 178.340 177.300 0.013 0.000 1.183 176 P CA 2.086 65.195 63.100 0.014 0.000 0.763 176 P CB 0.917 32.626 31.700 0.015 0.000 0.807 177 G N 1.923 110.728 108.800 0.010 0.000 2.253 177 G HA2 -0.202 3.759 3.960 0.000 0.000 0.251 177 G HA3 -0.202 3.759 3.960 0.000 0.000 0.251 177 G C 0.100 175.006 174.900 0.010 0.000 0.998 177 G CA -0.183 44.922 45.100 0.009 0.000 0.621 177 G HN 0.501 nan 8.290 nan 0.000 0.524 178 D N 0.211 120.618 120.400 0.011 0.000 2.357 178 D HA 0.498 5.139 4.640 0.000 0.000 0.242 178 D C 0.758 177.058 176.300 0.000 0.000 1.153 178 D CA 0.101 54.108 54.000 0.012 0.000 0.918 178 D CB 0.826 41.636 40.800 0.016 0.000 1.181 178 D HN 0.534 nan 8.370 nan 0.000 0.435 179 R N 1.140 121.642 120.500 0.004 0.000 2.599 179 R HA 0.514 4.854 4.340 0.000 0.000 0.295 179 R C -1.111 175.188 176.300 -0.000 0.000 0.963 179 R CA -0.643 55.450 56.100 -0.010 0.000 0.883 179 R CB 0.733 31.028 30.300 -0.008 0.000 1.171 179 R HN 0.345 nan 8.270 nan 0.000 0.450 180 L N 4.621 125.827 121.223 -0.028 0.000 2.325 180 L HA 0.564 4.904 4.340 0.000 0.000 0.278 180 L C -0.904 175.966 176.870 0.000 0.000 1.023 180 L CA -1.265 53.569 54.840 -0.009 0.000 0.811 180 L CB 1.726 43.755 42.059 -0.051 0.000 1.249 180 L HN 0.513 nan 8.230 nan 0.000 0.431 181 L N 3.990 125.261 121.223 0.080 0.000 2.409 181 L HA 0.598 4.938 4.340 0.000 0.000 0.272 181 L C -0.906 176.077 176.870 0.189 0.000 0.980 181 L CA -0.018 54.894 54.840 0.121 0.000 0.826 181 L CB 1.594 43.736 42.059 0.138 0.000 1.268 181 L HN 0.369 nan 8.230 nan 0.000 0.407 182 I N 4.223 124.865 120.570 0.120 0.000 2.377 182 I HA 0.666 4.836 4.170 0.000 0.000 0.293 182 I C -0.095 176.114 176.117 0.153 0.000 0.987 182 I CA -0.335 61.034 61.300 0.115 0.000 1.185 182 I CB 1.775 39.811 38.000 0.060 0.000 1.341 182 I HN 0.774 nan 8.210 nan 0.000 0.455 183 S N 3.193 119.011 115.700 0.196 0.000 2.564 183 S HA 0.610 5.080 4.470 0.000 0.000 0.274 183 S C -0.314 174.370 174.600 0.140 0.000 1.124 183 S CA -0.800 57.512 58.200 0.187 0.000 0.869 183 S CB 1.740 65.103 63.200 0.273 0.000 1.105 183 S HN 0.679 nan 8.310 nan 0.000 0.472 184 S N 0.556 116.322 115.700 0.110 0.000 2.608 184 S HA 0.184 4.654 4.470 0.000 0.000 0.261 184 S C 0.800 175.470 174.600 0.116 0.000 1.314 184 S CA 0.168 58.423 58.200 0.092 0.000 0.992 184 S CB 0.212 63.458 63.200 0.077 0.000 0.935 184 S HN 0.893 nan 8.310 nan 0.000 0.564 185 D N 0.099 120.551 120.400 0.086 0.000 2.378 185 D HA -0.022 4.618 4.640 0.000 0.000 0.222 185 D C 1.644 178.004 176.300 0.100 0.000 0.980 185 D CA 0.948 55.002 54.000 0.090 0.000 0.907 185 D CB -1.042 39.783 40.800 0.041 0.000 0.899 185 D HN 0.700 nan 8.370 nan 0.000 0.527 186 G N 0.938 109.790 108.800 0.085 0.000 2.448 186 G HA2 -0.223 3.737 3.960 0.000 0.000 0.219 186 G HA3 -0.223 3.737 3.960 0.000 0.000 0.219 186 G C 1.507 176.444 174.900 0.061 0.000 1.127 186 G CA 0.741 45.880 45.100 0.065 0.000 0.766 186 G HN 0.338 nan 8.290 nan 0.000 0.552 187 L N -0.604 120.673 121.223 0.090 0.000 2.046 187 L HA 0.194 4.534 4.340 0.000 0.000 0.208 187 L C 1.777 178.607 176.870 -0.066 0.000 1.077 187 L CA 1.468 56.318 54.840 0.018 0.000 0.747 187 L CB -0.414 41.688 42.059 0.072 0.000 0.896 187 L HN 0.190 nan 8.230 nan 0.000 0.432 188 F N -0.852 119.085 119.950 -0.022 0.000 2.645 188 F HA 0.308 4.836 4.527 0.000 0.000 0.300 188 F C 2.005 177.738 175.800 -0.111 0.000 1.115 188 F CA 0.317 58.280 58.000 -0.061 0.000 1.355 188 F CB -0.428 38.532 39.000 -0.066 0.000 1.026 188 F HN 0.128 nan 8.300 nan 0.000 0.536 189 A N 0.143 122.996 122.820 0.054 0.000 1.933 189 A HA 0.072 4.393 4.320 0.000 0.000 0.218 189 A C 2.069 179.704 177.584 0.085 0.000 1.175 189 A CA 2.212 54.268 52.037 0.031 0.000 0.628 189 A CB -0.368 18.660 19.000 0.048 0.000 0.814 189 A HN 0.374 nan 8.150 nan 0.000 0.444 190 A N -2.841 120.051 122.820 0.120 0.000 1.998 190 A HA 0.648 4.969 4.320 0.000 0.000 0.180 190 A C 1.127 178.836 177.584 0.208 0.000 1.858 190 A CA 0.833 53.016 52.037 0.243 0.000 1.403 190 A CB -0.827 18.262 19.000 0.148 0.000 1.550 190 A HN 1.275 nan 8.150 nan 0.000 0.385 191 A N 0.795 123.651 122.820 0.060 0.000 2.406 191 A HA 0.409 4.729 4.320 0.000 0.000 0.243 191 A C 0.042 177.650 177.584 0.040 0.000 1.082 191 A CA 0.195 52.238 52.037 0.010 0.000 0.786 191 A CB -0.079 18.865 19.000 -0.094 0.000 1.029 191 A HN 0.412 nan 8.150 nan 0.000 0.495 192 D N 0.281 120.699 120.400 0.031 0.000 2.458 192 D HA -0.063 4.577 4.640 0.000 0.000 0.243 192 D C 1.027 177.327 176.300 -0.000 0.000 1.146 192 D CA 0.404 54.435 54.000 0.052 0.000 0.877 192 D CB 0.630 41.444 40.800 0.023 0.000 1.176 192 D HN 0.725 nan 8.370 nan 0.000 0.461 193 E N 3.171 123.416 120.200 0.075 0.000 2.118 193 E HA -0.233 4.117 4.350 0.000 0.000 0.195 193 E C 1.700 178.301 176.600 0.001 0.000 0.992 193 E CA 1.197 57.631 56.400 0.057 0.000 0.804 193 E CB 0.023 29.853 29.700 0.216 0.000 0.741 193 E HN 0.609 nan 8.360 nan 0.000 0.458 194 A N 1.021 123.847 122.820 0.009 0.000 1.933 194 A HA -0.149 4.172 4.320 0.000 0.000 0.218 194 A C 2.192 179.751 177.584 -0.042 0.000 1.175 194 A CA 1.052 53.080 52.037 -0.014 0.000 0.628 194 A CB -0.602 18.392 19.000 -0.010 0.000 0.814 194 A HN 0.317 nan 8.150 nan 0.000 0.444 195 L N -0.603 120.590 121.223 -0.050 0.000 2.017 195 L HA -0.209 4.131 4.340 0.000 0.000 0.208 195 L C 2.511 179.319 176.870 -0.104 0.000 1.073 195 L CA 1.465 56.264 54.840 -0.068 0.000 0.745 195 L CB -0.517 41.502 42.059 -0.066 0.000 0.894 195 L HN 0.396 nan 8.230 nan 0.000 0.432 196 I N -0.995 119.478 120.570 -0.162 0.000 2.163 196 I HA -0.290 3.880 4.170 0.000 0.000 0.243 196 I C 2.426 178.448 176.117 -0.158 0.000 1.085 196 I CA 1.198 62.354 61.300 -0.240 0.000 1.347 196 I CB -0.343 37.353 38.000 -0.506 0.000 1.044 196 I HN 0.027 nan 8.210 nan 0.000 0.408 197 V N 0.884 120.736 119.914 -0.103 0.000 2.343 197 V HA -0.318 3.802 4.120 0.000 0.000 0.247 197 V C 2.207 178.263 176.094 -0.063 0.000 1.051 197 V CA 2.320 64.581 62.300 -0.065 0.000 1.036 197 V CB -0.735 31.068 31.823 -0.034 0.000 0.654 197 V HN 0.508 nan 8.190 nan 0.000 0.451 198 D N 0.542 120.905 120.400 -0.062 0.000 2.104 198 D HA -0.191 4.450 4.640 0.000 0.000 0.194 198 D C 2.098 178.367 176.300 -0.053 0.000 0.994 198 D CA 1.725 55.694 54.000 -0.052 0.000 0.830 198 D CB -0.158 40.613 40.800 -0.047 0.000 0.959 198 D HN 0.371 nan 8.370 nan 0.000 0.452 199 A N 0.422 123.202 122.820 -0.065 0.000 1.877 199 A HA 0.061 4.382 4.320 0.000 0.000 0.216 199 A C 2.395 179.944 177.584 -0.058 0.000 1.186 199 A CA 2.130 54.130 52.037 -0.062 0.000 0.620 199 A CB -1.154 17.800 19.000 -0.076 0.000 0.822 199 A HN 0.354 nan 8.150 nan 0.000 0.443 200 A N -0.451 122.327 122.820 -0.070 0.000 2.067 200 A HA -0.006 4.314 4.320 0.000 0.000 0.219 200 A C 2.069 179.628 177.584 -0.040 0.000 1.158 200 A CA 2.049 54.049 52.037 -0.061 0.000 0.661 200 A CB -0.966 17.986 19.000 -0.081 0.000 0.801 200 A HN 0.763 nan 8.150 nan 0.000 0.452 201 T N -2.689 111.842 114.554 -0.038 0.000 3.122 201 T HA 0.235 4.585 4.350 0.000 0.000 0.250 201 T C 0.491 175.176 174.700 -0.025 0.000 1.067 201 T CA 0.262 62.346 62.100 -0.027 0.000 0.966 201 T CB -0.272 68.579 68.868 -0.029 0.000 1.002 201 T HN 0.124 nan 8.240 nan 0.000 0.542 202 S N 4.039 119.723 115.700 -0.027 0.000 2.544 202 S HA 0.131 4.601 4.470 0.000 0.000 0.290 202 S C -1.302 173.287 174.600 -0.018 0.000 1.276 202 S CA -0.840 57.346 58.200 -0.023 0.000 1.075 202 S CB 1.078 64.264 63.200 -0.023 0.000 0.849 202 S HN 0.262 nan 8.310 nan 0.000 0.494 203 P HA -0.102 nan 4.420 nan 0.000 0.215 203 P C 0.261 177.554 177.300 -0.010 0.000 1.153 203 P CA 0.979 64.072 63.100 -0.011 0.000 0.853 203 P CB 0.085 31.780 31.700 -0.009 0.000 0.788 204 D N -0.671 119.723 120.400 -0.010 0.000 2.325 204 D HA 0.031 4.671 4.640 0.000 0.000 0.251 204 D C -1.419 174.875 176.300 -0.010 0.000 1.196 204 D CA -2.403 51.592 54.000 -0.008 0.000 0.866 204 D CB 0.779 41.575 40.800 -0.006 0.000 1.101 204 D HN 0.033 nan 8.370 nan 0.000 0.476 205 P HA -0.180 nan 4.420 nan 0.000 0.218 205 P C 1.226 178.521 177.300 -0.009 0.000 1.148 205 P CA 0.891 63.983 63.100 -0.014 0.000 0.822 205 P CB 0.475 32.165 31.700 -0.017 0.000 0.784 206 Q N -0.257 119.541 119.800 -0.004 0.000 2.084 206 Q HA -0.082 4.259 4.340 0.000 0.000 0.202 206 Q C 2.282 178.279 176.000 -0.004 0.000 0.978 206 Q CA 1.155 56.958 55.803 -0.000 0.000 0.844 206 Q CB -1.040 27.699 28.738 0.002 0.000 0.898 206 Q HN 0.183 nan 8.270 nan 0.000 0.426 207 V N 0.884 120.794 119.914 -0.007 0.000 2.358 207 V HA -0.219 3.901 4.120 0.000 0.000 0.246 207 V C 2.406 178.491 176.094 -0.015 0.000 1.047 207 V CA 1.559 63.852 62.300 -0.011 0.000 1.035 207 V CB -1.083 30.733 31.823 -0.011 0.000 0.658 207 V HN 0.307 nan 8.190 nan 0.000 0.452 208 A N 0.843 123.653 122.820 -0.017 0.000 1.892 208 A HA -0.208 4.112 4.320 0.000 0.000 0.218 208 A C 2.421 179.991 177.584 -0.023 0.000 1.188 208 A CA 2.694 54.717 52.037 -0.024 0.000 0.631 208 A CB -0.920 18.065 19.000 -0.025 0.000 0.822 208 A HN 0.646 nan 8.150 nan 0.000 0.447 209 V N -1.709 118.195 119.914 -0.015 0.000 2.427 209 V HA -0.205 3.916 4.120 0.000 0.000 0.248 209 V C 2.379 178.466 176.094 -0.012 0.000 1.051 209 V CA 2.248 64.542 62.300 -0.010 0.000 1.048 209 V CB -1.044 30.779 31.823 0.001 0.000 0.666 209 V HN 0.590 nan 8.190 nan 0.000 0.456 210 R N 0.470 120.964 120.500 -0.011 0.000 2.073 210 R HA -0.115 4.225 4.340 0.000 0.000 0.234 210 R C 2.657 178.945 176.300 -0.019 0.000 1.134 210 R CA 1.858 57.952 56.100 -0.011 0.000 0.952 210 R CB -0.256 30.039 30.300 -0.009 0.000 0.850 210 R HN 0.493 nan 8.270 nan 0.000 0.433 211 R N 0.226 120.711 120.500 -0.024 0.000 2.092 211 R HA -0.084 4.256 4.340 0.000 0.000 0.231 211 R C 2.431 178.704 176.300 -0.044 0.000 1.119 211 R CA 1.274 57.354 56.100 -0.032 0.000 0.970 211 R CB -0.338 29.941 30.300 -0.034 0.000 0.864 211 R HN 0.268 nan 8.270 nan 0.000 0.440 212 L N 0.094 121.288 121.223 -0.047 0.000 2.017 212 L HA -0.195 4.145 4.340 0.000 0.000 0.208 212 L C 2.438 179.275 176.870 -0.055 0.000 1.073 212 L CA 1.117 55.919 54.840 -0.064 0.000 0.745 212 L CB -0.518 41.505 42.059 -0.059 0.000 0.894 212 L HN 0.007 nan 8.230 nan 0.000 0.432 213 V N -0.054 119.841 119.914 -0.032 0.000 2.287 213 V HA -0.324 3.797 4.120 0.000 0.000 0.248 213 V C 2.422 178.500 176.094 -0.026 0.000 1.053 213 V CA 2.049 64.336 62.300 -0.022 0.000 1.027 213 V CB -0.465 31.352 31.823 -0.010 0.000 0.646 213 V HN 0.480 nan 8.190 nan 0.000 0.447 214 E N -0.474 119.709 120.200 -0.027 0.000 2.077 214 E HA -0.179 4.171 4.350 0.000 0.000 0.193 214 E C 2.238 178.818 176.600 -0.034 0.000 0.989 214 E CA 1.456 57.840 56.400 -0.026 0.000 0.800 214 E CB -0.246 29.439 29.700 -0.024 0.000 0.746 214 E HN 0.449 nan 8.360 nan 0.000 0.452 215 V N 1.455 121.340 119.914 -0.048 0.000 2.287 215 V HA -0.308 3.812 4.120 0.000 0.000 0.248 215 V C 2.331 178.390 176.094 -0.058 0.000 1.053 215 V CA 1.995 64.259 62.300 -0.061 0.000 1.027 215 V CB -0.710 31.059 31.823 -0.091 0.000 0.646 215 V HN 0.342 nan 8.190 nan 0.000 0.447 216 A N 0.002 122.785 122.820 -0.061 0.000 1.930 216 A HA -0.200 4.121 4.320 0.000 0.000 0.217 216 A C 2.056 179.627 177.584 -0.022 0.000 1.175 216 A CA 1.960 53.969 52.037 -0.047 0.000 0.627 216 A CB -0.581 18.394 19.000 -0.042 0.000 0.815 216 A HN 0.584 nan 8.150 nan 0.000 0.443 217 N N 0.371 119.060 118.700 -0.018 0.000 2.216 217 N HA -0.088 4.652 4.740 0.000 0.000 0.183 217 N C 0.986 176.491 175.510 -0.009 0.000 1.017 217 N CA 1.330 54.375 53.050 -0.009 0.000 0.861 217 N CB -0.425 38.057 38.487 -0.008 0.000 0.986 217 N HN 0.384 nan 8.380 nan 0.000 0.428 218 D N 0.724 121.116 120.400 -0.014 0.000 2.182 218 D HA -0.059 4.581 4.640 0.000 0.000 0.201 218 D C 1.424 177.720 176.300 -0.007 0.000 0.986 218 D CA 0.769 54.762 54.000 -0.012 0.000 0.847 218 D CB -0.208 40.583 40.800 -0.017 0.000 0.942 218 D HN 0.242 nan 8.370 nan 0.000 0.467 219 A N -0.826 121.990 122.820 -0.006 0.000 2.235 219 A HA 0.405 4.725 4.320 0.000 0.000 0.208 219 A C 1.803 179.396 177.584 0.016 0.000 1.172 219 A CA 1.399 53.440 52.037 0.006 0.000 0.786 219 A CB 0.059 19.064 19.000 0.008 0.000 0.804 219 A HN 0.308 nan 8.150 nan 0.000 0.479 220 G N -2.918 105.888 108.800 0.010 0.000 2.624 220 G HA2 0.237 4.197 3.960 0.000 0.000 0.190 220 G HA3 0.237 4.197 3.960 0.000 0.000 0.190 220 G C 1.271 176.178 174.900 0.012 0.000 1.008 220 G CA 0.520 45.628 45.100 0.013 0.000 0.731 220 G HN 1.890 nan 8.290 nan 0.000 0.478 221 G N 0.480 109.287 108.800 0.011 0.000 2.305 221 G HA2 -0.007 3.953 3.960 0.000 0.000 0.287 221 G HA3 -0.007 3.953 3.960 0.000 0.000 0.287 221 G C 1.424 176.333 174.900 0.015 0.000 1.036 221 G CA 1.804 46.910 45.100 0.010 0.000 0.887 221 G HN 2.162 nan 8.290 nan 0.000 0.505 222 S N -1.789 113.924 115.700 0.022 0.000 2.423 222 S HA 0.098 4.568 4.470 0.000 0.000 0.231 222 S C 0.805 175.419 174.600 0.023 0.000 1.014 222 S CA 1.365 59.579 58.200 0.022 0.000 0.965 222 S CB 0.466 63.684 63.200 0.030 0.000 0.785 222 S HN 0.621 nan 8.310 nan 0.000 0.495 223 D N 0.608 121.024 120.400 0.027 0.000 2.477 223 D HA 0.389 5.029 4.640 0.000 0.000 0.234 223 D C -1.255 175.062 176.300 0.029 0.000 1.048 223 D CA -0.954 53.066 54.000 0.032 0.000 0.959 223 D CB 1.214 42.039 40.800 0.042 0.000 1.408 223 D HN 0.249 nan 8.370 nan 0.000 0.496 224 N N -0.098 118.623 118.700 0.034 0.000 2.407 224 N HA 0.211 4.951 4.740 0.000 0.000 0.250 224 N C -0.702 174.831 175.510 0.038 0.000 1.236 224 N CA 0.457 53.526 53.050 0.033 0.000 0.879 224 N CB 0.549 39.059 38.487 0.039 0.000 1.088 224 N HN 0.169 nan 8.380 nan 0.000 0.450 225 T N 1.429 116.002 114.554 0.032 0.000 2.848 225 T HA 0.420 4.770 4.350 0.000 0.000 0.285 225 T C -0.570 174.152 174.700 0.036 0.000 0.995 225 T CA -0.540 61.582 62.100 0.036 0.000 0.970 225 T CB 1.488 70.368 68.868 0.020 0.000 0.976 225 T HN 0.328 nan 8.240 nan 0.000 0.441 226 T N 2.511 117.094 114.554 0.048 0.000 2.916 226 T HA 0.693 5.043 4.350 0.000 0.000 0.298 226 T C -0.584 174.150 174.700 0.058 0.000 1.031 226 T CA -0.748 61.380 62.100 0.048 0.000 0.993 226 T CB 1.444 70.343 68.868 0.050 0.000 1.045 226 T HN 0.642 nan 8.240 nan 0.000 0.454 227 V N 0.195 120.138 119.914 0.049 0.000 2.841 227 V HA 0.963 5.083 4.120 0.000 0.000 0.310 227 V C -1.071 175.051 176.094 0.048 0.000 1.090 227 V CA -0.914 61.418 62.300 0.053 0.000 0.930 227 V CB 1.920 33.763 31.823 0.034 0.000 1.014 227 V HN 0.638 nan 8.190 nan 0.000 0.425 228 V N 4.068 124.013 119.914 0.052 0.000 2.525 228 V HA 0.599 4.720 4.120 0.000 0.000 0.299 228 V C -0.327 175.765 176.094 -0.003 0.000 1.034 228 V CA -0.470 61.855 62.300 0.041 0.000 0.863 228 V CB 1.792 33.662 31.823 0.077 0.000 0.999 228 V HN 0.831 nan 8.190 nan 0.000 0.423 229 V N 6.426 126.319 119.914 -0.035 0.000 2.459 229 V HA 0.592 4.713 4.120 0.000 0.000 0.295 229 V C -0.429 175.575 176.094 -0.151 0.000 1.029 229 V CA -0.418 61.841 62.300 -0.068 0.000 0.874 229 V CB 1.931 33.731 31.823 -0.037 0.000 0.985 229 V HN 0.734 nan 8.190 nan 0.000 0.438 230 I N 3.746 124.197 120.570 -0.198 0.000 2.447 230 I HA 0.449 4.619 4.170 0.000 0.000 0.287 230 I C -1.102 174.923 176.117 -0.153 0.000 1.023 230 I CA -0.498 60.629 61.300 -0.289 0.000 1.083 230 I CB 2.021 39.714 38.000 -0.513 0.000 1.245 230 I HN 0.437 nan 8.210 nan 0.000 0.434 231 D N 7.183 127.519 120.400 -0.106 0.000 2.233 231 D HA 0.548 5.188 4.640 0.000 0.000 0.240 231 D C -0.411 175.861 176.300 -0.045 0.000 1.074 231 D CA -0.136 53.830 54.000 -0.057 0.000 0.838 231 D CB 1.902 42.682 40.800 -0.034 0.000 1.124 231 D HN 0.274 nan 8.370 nan 0.000 0.475 232 L N 1.278 122.483 121.223 -0.030 0.000 2.334 232 L HA 0.722 5.062 4.340 0.000 0.000 0.275 232 L C 1.079 177.949 176.870 -0.001 0.000 1.036 232 L CA -0.663 54.168 54.840 -0.015 0.000 0.807 232 L CB 1.753 43.806 42.059 -0.010 0.000 1.231 232 L HN 0.340 nan 8.230 nan 0.000 0.438 233 G N 0.000 108.805 108.800 0.008 0.000 5.446 233 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 233 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 233 G CA 0.000 45.108 45.100 0.012 0.000 0.502 233 G HN 0.000 nan 8.290 nan 0.000 0.925