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 2oz1_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPDDPLVING EIEIVTRAPT PAHLADRFDE IRSGWTFRTD DTQALEMDDF DATA SEQUENCE ENSGMVFVEE ARAVWDRPEG TEGKACADCH GAVDDGMYGL RAVYPKYVES DATA SEQUENCE AGKVRTVEQM INACRTSRMG APEWDYIGPD MTAMVALIAS VSRGMPVSVA DATA SEQUENCE IDGPAQSTWE KGREIYYTRY GQLDLSCASC HEQYFDHYIR ADHLSQGQIN DATA SEQUENCE GFPSYRLKNA RLNAVHDRFR GXIRDTRGVP FAVGSPEFVA LELYVASRGN DATA SEQUENCE GLSVEGPSVR N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.800 174.900 -0.166 0.000 0.946 1 G CA 0.000 45.021 45.100 -0.132 0.000 0.502 2 P HA 0.061 nan 4.420 nan 0.000 0.222 2 P C 0.199 177.467 177.300 -0.053 0.000 1.147 2 P CA 1.238 64.233 63.100 -0.175 0.000 0.790 2 P CB 0.318 31.893 31.700 -0.208 0.000 0.780 3 D N -1.133 119.265 120.400 -0.003 0.000 2.433 3 D HA 0.057 4.696 4.640 -0.002 0.000 0.211 3 D C 0.034 176.385 176.300 0.085 0.000 1.114 3 D CA 0.087 54.109 54.000 0.037 0.000 0.837 3 D CB 0.222 41.031 40.800 0.016 0.000 0.984 3 D HN 0.140 nan 8.370 nan 0.000 0.505 4 D N 2.512 122.988 120.400 0.126 0.000 2.341 4 D HA 0.147 4.786 4.640 -0.002 0.000 0.245 4 D C -1.908 174.553 176.300 0.268 0.000 1.106 4 D CA -1.096 53.008 54.000 0.173 0.000 0.905 4 D CB 0.833 41.735 40.800 0.169 0.000 1.202 4 D HN 0.048 nan 8.370 nan 0.000 0.426 5 P HA 0.134 nan 4.420 nan 0.000 0.275 5 P C -0.637 176.636 177.300 -0.046 0.000 1.227 5 P CA -0.637 62.491 63.100 0.046 0.000 0.781 5 P CB 0.798 32.507 31.700 0.015 0.000 0.906 6 L N 4.925 125.942 121.223 -0.343 0.000 2.277 6 L HA 0.347 4.686 4.340 -0.002 0.000 0.284 6 L C -0.959 175.714 176.870 -0.329 0.000 1.028 6 L CA -0.476 53.994 54.840 -0.617 0.000 0.835 6 L CB 0.767 41.994 42.059 -1.386 0.000 1.215 6 L HN 0.061 nan 8.230 nan 0.000 0.425 7 V N 6.654 126.452 119.914 -0.193 0.000 2.448 7 V HA 0.478 4.597 4.120 -0.002 0.000 0.295 7 V C 0.107 176.142 176.094 -0.098 0.000 1.025 7 V CA -0.524 61.703 62.300 -0.122 0.000 0.859 7 V CB 1.819 33.603 31.823 -0.065 0.000 0.988 7 V HN 0.560 nan 8.190 nan 0.000 0.431 8 I N 5.147 125.664 120.570 -0.088 0.000 2.321 8 I HA 0.436 4.605 4.170 -0.002 0.000 0.291 8 I C 0.452 176.559 176.117 -0.017 0.000 0.998 8 I CA -0.340 60.928 61.300 -0.054 0.000 1.227 8 I CB 1.031 38.991 38.000 -0.067 0.000 1.368 8 I HN 0.704 nan 8.210 nan 0.000 0.466 9 N N 4.715 123.421 118.700 0.010 0.000 2.782 9 N HA -0.192 4.547 4.740 -0.002 0.000 0.251 9 N C 1.009 176.522 175.510 0.006 0.000 1.101 9 N CA 1.234 54.301 53.050 0.029 0.000 0.764 9 N CB -1.323 37.193 38.487 0.048 0.000 1.122 9 N HN 1.147 nan 8.380 nan 0.000 0.561 10 G N -0.801 107.995 108.800 -0.007 0.000 2.220 10 G HA2 -0.402 3.557 3.960 -0.002 0.000 0.269 10 G HA3 -0.402 3.557 3.960 -0.002 0.000 0.269 10 G C 0.809 175.700 174.900 -0.015 0.000 0.977 10 G CA 1.246 46.339 45.100 -0.012 0.000 0.634 10 G HN 0.605 nan 8.290 nan 0.000 0.539 11 E N -0.698 119.494 120.200 -0.013 0.000 2.306 11 E HA 0.306 4.655 4.350 -0.002 0.000 0.201 11 E C 0.869 177.457 176.600 -0.020 0.000 0.874 11 E CA 0.006 56.398 56.400 -0.013 0.000 0.972 11 E CB 0.493 30.190 29.700 -0.005 0.000 0.957 11 E HN 0.521 nan 8.360 nan 0.000 0.492 12 I N 3.082 123.635 120.570 -0.029 0.000 2.291 12 I HA 0.106 4.275 4.170 -0.002 0.000 0.292 12 I C -0.377 175.701 176.117 -0.065 0.000 1.064 12 I CA -0.194 61.083 61.300 -0.039 0.000 1.269 12 I CB 0.612 38.588 38.000 -0.040 0.000 1.418 12 I HN -0.062 nan 8.210 nan 0.000 0.485 13 E N 6.489 126.654 120.200 -0.058 0.000 2.257 13 E HA 0.263 4.612 4.350 -0.002 0.000 0.278 13 E C -0.573 175.971 176.600 -0.093 0.000 1.049 13 E CA -0.226 56.129 56.400 -0.075 0.000 0.876 13 E CB 1.018 30.687 29.700 -0.051 0.000 1.035 13 E HN 0.376 nan 8.360 nan 0.000 0.419 14 I N 3.908 124.392 120.570 -0.143 0.000 2.330 14 I HA 0.117 4.286 4.170 -0.002 0.000 0.289 14 I C -0.087 175.947 176.117 -0.138 0.000 1.001 14 I CA -0.818 60.386 61.300 -0.160 0.000 1.193 14 I CB 1.215 39.063 38.000 -0.252 0.000 1.345 14 I HN 0.257 nan 8.210 nan 0.000 0.461 15 V N 6.966 126.828 119.914 -0.087 0.000 2.403 15 V HA 0.024 4.143 4.120 -0.002 0.000 0.265 15 V C 1.552 177.612 176.094 -0.056 0.000 1.034 15 V CA 0.316 62.580 62.300 -0.060 0.000 1.036 15 V CB 0.085 31.886 31.823 -0.036 0.000 1.032 15 V HN 0.935 nan 8.190 nan 0.000 0.478 16 T N 2.188 116.712 114.554 -0.050 0.000 3.022 16 T HA 0.261 4.609 4.350 -0.002 0.000 0.250 16 T C 0.657 175.366 174.700 0.016 0.000 1.060 16 T CA -0.074 62.021 62.100 -0.008 0.000 1.013 16 T CB 0.256 69.138 68.868 0.024 0.000 0.982 16 T HN 0.539 nan 8.240 nan 0.000 0.508 17 R N 0.606 121.105 120.500 -0.001 0.000 2.538 17 R HA 0.791 5.130 4.340 -0.002 0.000 0.292 17 R C -1.427 174.868 176.300 -0.008 0.000 1.008 17 R CA -0.617 55.479 56.100 -0.007 0.000 0.896 17 R CB 2.317 32.615 30.300 -0.003 0.000 1.187 17 R HN 0.298 nan 8.270 nan 0.000 0.440 18 A N 3.422 126.236 122.820 -0.011 0.000 2.556 18 A HA 0.716 5.035 4.320 -0.002 0.000 0.294 18 A C -2.709 174.876 177.584 0.001 0.000 1.091 18 A CA -1.921 50.113 52.037 -0.005 0.000 0.704 18 A CB 1.429 20.426 19.000 -0.006 0.000 1.300 18 A HN 0.409 nan 8.150 nan 0.000 0.406 19 P HA 0.102 nan 4.420 nan 0.000 0.262 19 P C -0.007 177.300 177.300 0.012 0.000 1.182 19 P CA 0.600 63.707 63.100 0.013 0.000 0.761 19 P CB -0.018 31.688 31.700 0.010 0.000 0.795 20 T N 5.792 120.361 114.554 0.026 0.000 2.902 20 T HA 0.138 4.486 4.350 -0.002 0.000 0.301 20 T C -1.959 172.724 174.700 -0.027 0.000 1.012 20 T CA -0.535 61.581 62.100 0.025 0.000 1.151 20 T CB -0.829 68.082 68.868 0.072 0.000 0.946 20 T HN 0.345 nan 8.240 nan 0.000 0.542 21 P HA 0.161 nan 4.420 nan 0.000 0.266 21 P C 0.648 177.850 177.300 -0.163 0.000 1.195 21 P CA -0.214 62.817 63.100 -0.114 0.000 0.768 21 P CB 0.353 31.953 31.700 -0.166 0.000 0.838 22 A N 3.328 126.114 122.820 -0.056 0.000 1.958 22 A HA -0.280 4.039 4.320 -0.002 0.000 0.221 22 A C 1.861 179.447 177.584 0.004 0.000 1.178 22 A CA 2.422 54.449 52.037 -0.017 0.000 0.642 22 A CB -1.818 17.191 19.000 0.015 0.000 0.816 22 A HN 0.850 nan 8.150 nan 0.000 0.453 23 H N -2.614 116.498 119.070 0.070 0.000 2.491 23 H HA 0.136 4.690 4.556 -0.002 0.000 0.290 23 H C 1.398 176.823 175.328 0.161 0.000 1.050 23 H CA 1.418 57.558 56.048 0.152 0.000 1.309 23 H CB -0.197 29.730 29.762 0.276 0.000 1.392 23 H HN 0.357 nan 8.280 nan 0.000 0.554 24 L N -0.114 120.918 121.223 -0.319 0.000 2.731 24 L HA 0.518 4.857 4.340 -0.002 0.000 0.240 24 L C 2.146 178.937 176.870 -0.131 0.000 1.120 24 L CA 0.754 55.472 54.840 -0.204 0.000 0.913 24 L CB -0.445 41.419 42.059 -0.326 0.000 1.213 24 L HN 0.369 nan 8.230 nan 0.000 0.515 25 A N -0.425 122.345 122.820 -0.084 0.000 1.986 25 A HA -0.274 4.045 4.320 -0.002 0.000 0.220 25 A C 1.853 179.424 177.584 -0.021 0.000 1.171 25 A CA 2.013 54.032 52.037 -0.029 0.000 0.640 25 A CB -0.687 18.307 19.000 -0.011 0.000 0.811 25 A HN 0.487 nan 8.150 nan 0.000 0.451 26 D N -0.791 119.589 120.400 -0.033 0.000 2.191 26 D HA -0.203 4.436 4.640 -0.002 0.000 0.190 26 D C 2.195 178.462 176.300 -0.054 0.000 1.007 26 D CA 1.789 55.767 54.000 -0.036 0.000 0.865 26 D CB -0.034 40.739 40.800 -0.045 0.000 0.929 26 D HN 0.401 nan 8.370 nan 0.000 0.447 27 R N -1.205 119.208 120.500 -0.145 0.000 2.123 27 R HA 0.159 4.497 4.340 -0.002 0.000 0.209 27 R C 0.196 176.378 176.300 -0.196 0.000 1.078 27 R CA 0.265 56.208 56.100 -0.262 0.000 1.028 27 R CB -0.158 29.829 30.300 -0.522 0.000 0.939 27 R HN 0.179 nan 8.270 nan 0.000 0.463 28 F N 1.003 120.991 119.950 0.064 0.000 2.522 28 F HA 0.342 4.868 4.527 -0.001 0.000 0.324 28 F C 1.424 177.254 175.800 0.050 0.000 1.077 28 F CA -1.853 56.182 58.000 0.057 0.000 0.944 28 F CB 1.073 40.038 39.000 -0.059 0.000 1.175 28 F HN -0.206 nan 8.300 nan 0.000 0.468 29 D N 0.388 120.964 120.400 0.294 0.000 2.144 29 D HA -0.143 4.496 4.640 -0.002 0.000 0.199 29 D C 0.281 176.661 176.300 0.133 0.000 0.984 29 D CA 1.625 55.731 54.000 0.176 0.000 0.834 29 D CB 0.547 41.447 40.800 0.166 0.000 0.955 29 D HN 0.629 nan 8.370 nan 0.000 0.465 30 E N -0.026 120.253 120.200 0.131 0.000 2.422 30 E HA 0.206 4.555 4.350 -0.002 0.000 0.289 30 E C -1.239 175.313 176.600 -0.081 0.000 0.985 30 E CA -0.501 55.921 56.400 0.037 0.000 0.812 30 E CB 1.424 31.142 29.700 0.031 0.000 1.226 30 E HN 0.001 nan 8.360 nan 0.000 0.419 31 I N 0.410 120.932 120.570 -0.080 0.000 2.488 31 I HA 0.666 4.835 4.170 -0.002 0.000 0.299 31 I C -0.410 175.638 176.117 -0.116 0.000 0.984 31 I CA -0.788 60.408 61.300 -0.173 0.000 1.250 31 I CB 1.400 39.352 38.000 -0.079 0.000 1.389 31 I HN 0.350 nan 8.210 nan 0.000 0.488 32 R N 3.045 123.476 120.500 -0.116 0.000 2.673 32 R HA 0.427 4.766 4.340 -0.002 0.000 0.281 32 R C -0.715 175.647 176.300 0.104 0.000 0.991 32 R CA -0.843 55.258 56.100 0.003 0.000 0.896 32 R CB 2.184 32.491 30.300 0.012 0.000 1.201 32 R HN 0.831 nan 8.270 nan 0.000 0.457 33 S N 0.435 116.211 115.700 0.126 0.000 2.568 33 S HA 0.051 4.520 4.470 -0.002 0.000 0.282 33 S C 1.466 176.266 174.600 0.332 0.000 1.338 33 S CA 0.191 58.504 58.200 0.189 0.000 1.045 33 S CB 0.927 64.237 63.200 0.183 0.000 0.873 33 S HN 0.770 nan 8.310 nan 0.000 0.516 34 G N 2.824 111.801 108.800 0.296 0.000 2.498 34 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.219 34 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.219 34 G C 0.986 176.101 174.900 0.359 0.000 1.119 34 G CA 0.541 45.839 45.100 0.331 0.000 0.766 34 G HN 0.919 nan 8.290 nan 0.000 0.552 35 W N 2.175 123.550 121.300 0.126 0.000 2.363 35 W HA -0.141 4.517 4.660 -0.002 0.000 0.296 35 W C 2.729 179.266 176.519 0.029 0.000 1.212 35 W CA 2.277 59.663 57.345 0.067 0.000 1.260 35 W CB -0.167 29.313 29.460 0.033 0.000 1.131 35 W HN 0.165 nan 8.180 nan 0.000 0.530 36 T N -2.419 112.234 114.554 0.166 0.000 3.098 36 T HA -0.143 4.206 4.350 -0.002 0.000 0.266 36 T C 1.130 175.531 174.700 -0.499 0.000 1.145 36 T CA 0.827 62.809 62.100 -0.196 0.000 1.092 36 T CB -0.851 67.883 68.868 -0.224 0.000 0.908 36 T HN 0.136 nan 8.240 nan 0.000 0.526 37 F N 0.850 120.690 119.950 -0.183 0.000 2.695 37 F HA 0.448 4.974 4.527 -0.002 0.000 0.303 37 F C 1.288 176.978 175.800 -0.184 0.000 1.091 37 F CA -0.849 56.965 58.000 -0.310 0.000 1.300 37 F CB 0.304 39.072 39.000 -0.387 0.000 1.071 37 F HN -0.119 nan 8.300 nan 0.000 0.578 38 R N 0.423 120.872 120.500 -0.085 0.000 2.596 38 R HA 0.359 4.698 4.340 -0.002 0.000 0.267 38 R C 0.553 176.781 176.300 -0.120 0.000 1.026 38 R CA -0.240 55.808 56.100 -0.088 0.000 1.087 38 R CB 0.297 30.496 30.300 -0.169 0.000 1.132 38 R HN 0.080 nan 8.270 nan 0.000 0.531 39 T N -1.917 112.610 114.554 -0.045 0.000 2.802 39 T HA 0.004 4.353 4.350 -0.002 0.000 0.305 39 T C 0.690 175.322 174.700 -0.113 0.000 1.053 39 T CA -0.437 61.638 62.100 -0.041 0.000 1.058 39 T CB 0.471 69.345 68.868 0.010 0.000 0.988 39 T HN 0.339 nan 8.240 nan 0.000 0.539 40 D N 0.331 120.681 120.400 -0.083 0.000 2.117 40 D HA -0.052 4.587 4.640 -0.002 0.000 0.197 40 D C 1.758 178.032 176.300 -0.044 0.000 0.987 40 D CA 1.100 55.050 54.000 -0.084 0.000 0.829 40 D CB -0.224 40.551 40.800 -0.041 0.000 0.961 40 D HN 0.594 nan 8.370 nan 0.000 0.460 41 D N -0.496 119.893 120.400 -0.018 0.000 2.097 41 D HA -0.096 4.542 4.640 -0.002 0.000 0.195 41 D C 1.997 178.308 176.300 0.018 0.000 0.989 41 D CA 1.169 55.175 54.000 0.009 0.000 0.827 41 D CB -0.507 40.302 40.800 0.016 0.000 0.966 41 D HN 0.158 nan 8.370 nan 0.000 0.456 42 T N 0.982 115.536 114.554 0.001 0.000 2.777 42 T HA -0.130 4.218 4.350 -0.002 0.000 0.266 42 T C 1.970 176.677 174.700 0.012 0.000 1.040 42 T CA 0.935 63.044 62.100 0.016 0.000 1.141 42 T CB -0.175 68.697 68.868 0.006 0.000 0.868 42 T HN 0.223 nan 8.240 nan 0.000 0.444 43 Q N 0.594 120.326 119.800 -0.112 0.000 2.152 43 Q HA -0.121 4.218 4.340 -0.002 0.000 0.206 43 Q C 2.669 178.824 176.000 0.258 0.000 0.985 43 Q CA 1.524 57.245 55.803 -0.137 0.000 0.863 43 Q CB -0.332 28.052 28.738 -0.589 0.000 0.904 43 Q HN 0.564 nan 8.270 nan 0.000 0.422 44 A N 0.823 123.726 122.820 0.140 0.000 1.972 44 A HA -0.137 4.182 4.320 -0.002 0.000 0.219 44 A C 2.016 179.686 177.584 0.144 0.000 1.169 44 A CA 0.936 53.063 52.037 0.151 0.000 0.635 44 A CB -0.621 18.431 19.000 0.086 0.000 0.810 44 A HN 0.314 nan 8.150 nan 0.000 0.446 45 L N -0.930 120.368 121.223 0.126 0.000 2.261 45 L HA -0.179 4.160 4.340 -0.002 0.000 0.216 45 L C 2.381 179.318 176.870 0.112 0.000 1.114 45 L CA 1.675 56.576 54.840 0.101 0.000 0.777 45 L CB -0.405 41.709 42.059 0.092 0.000 0.910 45 L HN 0.542 nan 8.230 nan 0.000 0.440 46 E N -0.167 120.145 120.200 0.186 0.000 2.452 46 E HA -0.014 4.334 4.350 -0.002 0.000 0.197 46 E C 2.187 178.840 176.600 0.088 0.000 1.022 46 E CA -0.044 56.448 56.400 0.152 0.000 0.890 46 E CB 0.229 30.074 29.700 0.242 0.000 0.918 46 E HN 0.478 nan 8.360 nan 0.000 0.496 47 M N 0.423 120.098 119.600 0.124 0.000 2.492 47 M HA 0.012 4.491 4.480 -0.002 0.000 0.262 47 M C 0.008 176.337 176.300 0.050 0.000 1.090 47 M CA 0.676 56.019 55.300 0.072 0.000 1.110 47 M CB 0.364 33.032 32.600 0.113 0.000 1.407 47 M HN -0.112 nan 8.290 nan 0.000 0.470 48 D N -0.682 119.760 120.400 0.069 0.000 2.964 48 D HA 0.141 4.780 4.640 -0.002 0.000 0.234 48 D C -0.399 175.969 176.300 0.113 0.000 1.223 48 D CA -0.349 53.710 54.000 0.099 0.000 0.889 48 D CB 1.328 42.189 40.800 0.101 0.000 1.609 48 D HN -0.179 nan 8.370 nan 0.000 0.523 49 D N 2.081 122.558 120.400 0.127 0.000 2.263 49 D HA -0.094 4.545 4.640 -0.002 0.000 0.208 49 D C 1.525 177.799 176.300 -0.043 0.000 0.971 49 D CA 0.789 54.797 54.000 0.015 0.000 0.867 49 D CB 0.018 40.786 40.800 -0.053 0.000 0.929 49 D HN 0.423 nan 8.370 nan 0.000 0.492 50 F N 0.908 120.825 119.950 -0.054 0.000 2.293 50 F HA -0.001 4.525 4.527 -0.002 0.000 0.300 50 F C 2.149 177.911 175.800 -0.064 0.000 1.086 50 F CA 0.777 58.742 58.000 -0.059 0.000 1.375 50 F CB -0.119 38.854 39.000 -0.044 0.000 1.045 50 F HN -0.054 nan 8.300 nan 0.000 0.516 51 E N -0.689 119.586 120.200 0.125 0.000 2.474 51 E HA -0.009 4.340 4.350 -0.002 0.000 0.194 51 E C 0.269 176.858 176.600 -0.019 0.000 1.041 51 E CA -0.112 56.318 56.400 0.049 0.000 0.874 51 E CB -0.028 29.711 29.700 0.064 0.000 0.914 51 E HN 0.272 nan 8.360 nan 0.000 0.498 52 N N 0.315 118.982 118.700 -0.055 0.000 2.462 52 N HA 0.076 4.815 4.740 -0.002 0.000 0.242 52 N C 0.284 175.641 175.510 -0.254 0.000 1.010 52 N CA -0.148 52.830 53.050 -0.121 0.000 0.939 52 N CB 0.754 39.201 38.487 -0.066 0.000 1.127 52 N HN -0.151 nan 8.380 nan 0.000 0.509 53 S N 2.141 117.569 115.700 -0.455 0.000 2.447 53 S HA -0.077 4.392 4.470 -0.002 0.000 0.233 53 S C 1.865 176.128 174.600 -0.563 0.000 1.006 53 S CA 0.866 58.683 58.200 -0.638 0.000 0.957 53 S CB -0.030 62.578 63.200 -0.988 0.000 0.773 53 S HN 0.797 nan 8.310 nan 0.000 0.507 54 G N 1.321 109.868 108.800 -0.423 0.000 2.443 54 G HA2 -0.137 3.822 3.960 -0.002 0.000 0.219 54 G HA3 -0.137 3.822 3.960 -0.002 0.000 0.219 54 G C 1.281 176.223 174.900 0.069 0.000 1.131 54 G CA 0.510 45.657 45.100 0.078 0.000 0.775 54 G HN 0.345 nan 8.290 nan 0.000 0.547 55 M N 0.513 120.049 119.600 -0.107 0.000 2.319 55 M HA 0.046 4.525 4.480 -0.002 0.000 0.265 55 M C 2.696 178.877 176.300 -0.199 0.000 1.068 55 M CA 0.433 55.654 55.300 -0.132 0.000 1.118 55 M CB -0.747 31.754 32.600 -0.166 0.000 1.395 55 M HN 0.103 nan 8.290 nan 0.000 0.435 56 V N 0.540 120.261 119.914 -0.321 0.000 2.282 56 V HA -0.302 3.816 4.120 -0.002 0.000 0.249 56 V C 2.180 178.033 176.094 -0.402 0.000 1.057 56 V CA 2.090 64.127 62.300 -0.439 0.000 1.032 56 V CB -0.982 30.458 31.823 -0.637 0.000 0.645 56 V HN 0.263 nan 8.190 nan 0.000 0.447 57 F N -0.598 119.298 119.950 -0.090 0.000 2.234 57 F HA -0.111 4.415 4.527 -0.002 0.000 0.299 57 F C 2.309 178.061 175.800 -0.080 0.000 1.087 57 F CA 1.118 59.074 58.000 -0.074 0.000 1.340 57 F CB -0.887 38.081 39.000 -0.054 0.000 1.031 57 F HN -0.053 nan 8.300 nan 0.000 0.500 58 V N -0.222 119.730 119.914 0.065 0.000 2.427 58 V HA -0.250 3.869 4.120 -0.002 0.000 0.248 58 V C 2.336 178.406 176.094 -0.039 0.000 1.051 58 V CA 1.878 64.176 62.300 -0.002 0.000 1.048 58 V CB -0.441 31.361 31.823 -0.035 0.000 0.666 58 V HN 0.182 nan 8.190 nan 0.000 0.456 59 E N 0.446 120.600 120.200 -0.076 0.000 2.077 59 E HA -0.199 4.150 4.350 -0.002 0.000 0.193 59 E C 2.192 178.764 176.600 -0.047 0.000 0.989 59 E CA 1.426 57.774 56.400 -0.086 0.000 0.800 59 E CB -0.195 29.424 29.700 -0.136 0.000 0.746 59 E HN 0.675 nan 8.360 nan 0.000 0.452 60 E N -0.454 119.723 120.200 -0.037 0.000 2.110 60 E HA -0.136 4.213 4.350 -0.002 0.000 0.193 60 E C 1.906 178.524 176.600 0.031 0.000 0.988 60 E CA 0.964 57.362 56.400 -0.003 0.000 0.804 60 E CB -0.140 29.565 29.700 0.008 0.000 0.745 60 E HN 0.294 nan 8.360 nan 0.000 0.458 61 A N 1.205 124.046 122.820 0.035 0.000 2.015 61 A HA -0.141 4.177 4.320 -0.002 0.000 0.219 61 A C 1.949 179.600 177.584 0.111 0.000 1.163 61 A CA 0.854 52.930 52.037 0.065 0.000 0.646 61 A CB -0.264 18.758 19.000 0.038 0.000 0.806 61 A HN 0.067 nan 8.150 nan 0.000 0.448 62 R N -0.419 120.113 120.500 0.053 0.000 2.091 62 R HA -0.162 4.177 4.340 -0.002 0.000 0.238 62 R C 2.444 178.826 176.300 0.136 0.000 1.136 62 R CA 1.330 57.466 56.100 0.060 0.000 0.959 62 R CB -0.451 29.844 30.300 -0.009 0.000 0.856 62 R HN 0.528 nan 8.270 nan 0.000 0.437 63 A N 0.601 123.481 122.820 0.099 0.000 1.898 63 A HA -0.095 4.224 4.320 -0.002 0.000 0.216 63 A C 2.363 180.031 177.584 0.141 0.000 1.181 63 A CA 1.275 53.373 52.037 0.102 0.000 0.620 63 A CB -0.470 18.566 19.000 0.060 0.000 0.819 63 A HN 0.114 nan 8.150 nan 0.000 0.442 64 V N -0.994 119.015 119.914 0.158 0.000 2.332 64 V HA -0.285 3.834 4.120 -0.002 0.000 0.248 64 V C 2.251 178.483 176.094 0.230 0.000 1.055 64 V CA 1.738 64.152 62.300 0.190 0.000 1.038 64 V CB -1.079 30.869 31.823 0.209 0.000 0.651 64 V HN 0.848 nan 8.190 nan 0.000 0.450 65 W N 1.223 122.570 121.300 0.080 0.000 2.308 65 W HA -0.226 4.433 4.660 -0.002 0.000 0.301 65 W C 1.600 178.152 176.519 0.054 0.000 1.220 65 W CA 2.147 59.532 57.345 0.066 0.000 1.240 65 W CB -0.056 29.429 29.460 0.043 0.000 1.142 65 W HN 0.354 nan 8.180 nan 0.000 0.521 66 D N -0.514 119.978 120.400 0.153 0.000 2.379 66 D HA 0.031 4.670 4.640 -0.002 0.000 0.208 66 D C 0.604 176.915 176.300 0.018 0.000 1.065 66 D CA 0.186 54.224 54.000 0.064 0.000 0.848 66 D CB 0.098 40.979 40.800 0.135 0.000 0.949 66 D HN 0.071 nan 8.370 nan 0.000 0.509 67 R N 1.977 122.496 120.500 0.033 0.000 2.265 67 R HA 0.268 4.606 4.340 -0.002 0.000 0.314 67 R C -2.637 173.658 176.300 -0.008 0.000 1.053 67 R CA -1.404 54.711 56.100 0.025 0.000 0.931 67 R CB 0.960 31.293 30.300 0.055 0.000 1.024 67 R HN -0.260 nan 8.270 nan 0.000 0.457 68 P HA 0.030 nan 4.420 nan 0.000 0.267 68 P C -1.358 175.926 177.300 -0.027 0.000 1.205 68 P CA 0.302 63.379 63.100 -0.037 0.000 0.765 68 P CB 0.738 32.420 31.700 -0.029 0.000 0.828 69 E N 1.883 122.054 120.200 -0.048 0.000 2.308 69 E HA 0.582 4.931 4.350 -0.002 0.000 0.275 69 E C -0.247 176.312 176.600 -0.069 0.000 0.890 69 E CA -0.831 55.544 56.400 -0.041 0.000 0.754 69 E CB 2.178 31.863 29.700 -0.027 0.000 1.207 69 E HN 0.663 nan 8.360 nan 0.000 0.426 70 G N 0.728 109.497 108.800 -0.052 0.000 2.655 70 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.680 70 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.680 70 G C 0.629 175.502 174.900 -0.045 0.000 1.302 70 G CA -0.158 44.907 45.100 -0.058 0.000 0.872 70 G HN 0.604 nan 8.290 nan 0.000 0.540 71 T N -2.458 112.070 114.554 -0.043 0.000 2.995 71 T HA 0.079 4.428 4.350 -0.002 0.000 0.269 71 T C 1.625 176.303 174.700 -0.036 0.000 1.091 71 T CA 1.926 64.006 62.100 -0.034 0.000 1.128 71 T CB 0.023 68.873 68.868 -0.029 0.000 0.891 71 T HN 0.497 nan 8.240 nan 0.000 0.492 72 E N 1.417 121.589 120.200 -0.046 0.000 2.347 72 E HA 0.104 4.453 4.350 -0.002 0.000 0.196 72 E C 1.797 178.370 176.600 -0.045 0.000 1.008 72 E CA 0.763 57.135 56.400 -0.047 0.000 0.852 72 E CB -0.591 29.076 29.700 -0.057 0.000 0.783 72 E HN 0.785 nan 8.360 nan 0.000 0.505 73 G N 1.662 110.435 108.800 -0.046 0.000 2.147 73 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.244 73 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.244 73 G C 0.057 174.927 174.900 -0.050 0.000 1.005 73 G CA 0.560 45.635 45.100 -0.041 0.000 0.713 73 G HN 0.212 nan 8.290 nan 0.000 0.515 74 K N -0.337 120.023 120.400 -0.066 0.000 2.328 74 K HA 0.815 5.134 4.320 -0.002 0.000 0.246 74 K C 0.164 176.698 176.600 -0.109 0.000 0.955 74 K CA -0.199 56.038 56.287 -0.084 0.000 0.817 74 K CB 2.254 34.700 32.500 -0.090 0.000 1.208 74 K HN 0.492 nan 8.250 nan 0.000 0.432 75 A N 0.444 123.182 122.820 -0.136 0.000 2.322 75 A HA 0.332 4.651 4.320 -0.002 0.000 0.327 75 A C 0.986 178.381 177.584 -0.314 0.000 1.134 75 A CA -0.792 51.129 52.037 -0.193 0.000 0.831 75 A CB 0.492 19.394 19.000 -0.164 0.000 1.288 75 A HN 0.958 nan 8.150 nan 0.000 0.472 76 C N 0.168 119.166 119.300 -0.504 0.000 2.398 76 C HA -0.116 4.343 4.460 -0.002 0.000 0.276 76 C C 3.086 177.547 174.990 -0.882 0.000 1.222 76 C CA 1.575 60.095 59.018 -0.831 0.000 1.746 76 C CB -1.694 25.116 27.740 -1.549 0.000 2.039 76 C HN 0.915 nan 8.230 nan 0.000 0.470 77 A N 0.804 123.032 122.820 -0.986 0.000 2.024 77 A HA -0.211 4.108 4.320 -0.002 0.000 0.220 77 A C 1.658 179.163 177.584 -0.131 0.000 1.164 77 A CA 2.125 53.929 52.037 -0.388 0.000 0.643 77 A CB -0.541 18.383 19.000 -0.127 0.000 0.806 77 A HN 0.593 nan 8.150 nan 0.000 0.451 78 D N -1.106 119.192 120.400 -0.170 0.000 2.264 78 D HA -0.063 4.576 4.640 -0.002 0.000 0.208 78 D C 1.594 177.833 176.300 -0.101 0.000 0.966 78 D CA 1.160 55.099 54.000 -0.102 0.000 0.864 78 D CB -0.197 40.542 40.800 -0.102 0.000 0.933 78 D HN 0.518 nan 8.370 nan 0.000 0.499 79 C N -1.174 118.040 119.300 -0.144 0.000 2.800 79 C HA 0.140 4.599 4.460 -0.002 0.000 0.379 79 C C 2.032 176.873 174.990 -0.249 0.000 1.304 79 C CA -0.253 58.636 59.018 -0.215 0.000 1.960 79 C CB -0.194 27.360 27.740 -0.310 0.000 2.599 79 C HN 0.419 nan 8.230 nan 0.000 0.578 80 H N 0.636 119.702 119.070 -0.007 0.000 2.592 80 H HA 0.290 4.844 4.556 -0.002 0.000 0.265 80 H C 1.573 177.063 175.328 0.269 0.000 0.955 80 H CA 1.200 57.350 56.048 0.170 0.000 1.175 80 H CB 0.251 30.210 29.762 0.328 0.000 1.433 80 H HN 0.567 nan 8.280 nan 0.000 0.537 81 G N 0.970 109.953 108.800 0.305 0.000 2.642 81 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.231 81 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.231 81 G C -0.062 175.110 174.900 0.453 0.000 1.338 81 G CA -0.292 44.973 45.100 0.276 0.000 0.883 81 G HN 0.558 nan 8.290 nan 0.000 0.570 82 A N -1.064 121.923 122.820 0.280 0.000 2.531 82 A HA 0.516 4.834 4.320 -0.002 0.000 0.236 82 A C 1.764 179.395 177.584 0.078 0.000 1.062 82 A CA 1.020 53.178 52.037 0.202 0.000 0.760 82 A CB 0.979 20.023 19.000 0.073 0.000 0.995 82 A HN 2.255 nan 8.150 nan 0.000 0.501 83 V N 1.800 121.523 119.914 -0.319 0.000 2.427 83 V HA -0.153 3.966 4.120 -0.002 0.000 0.248 83 V C 1.735 177.602 176.094 -0.379 0.000 1.051 83 V CA 2.567 64.355 62.300 -0.855 0.000 1.048 83 V CB -0.755 30.067 31.823 -1.668 0.000 0.666 83 V HN 0.934 nan 8.190 nan 0.000 0.456 84 D N -0.079 120.188 120.400 -0.222 0.000 2.221 84 D HA -0.161 4.478 4.640 -0.002 0.000 0.204 84 D C 1.504 177.786 176.300 -0.030 0.000 0.982 84 D CA 1.691 55.629 54.000 -0.103 0.000 0.857 84 D CB 0.022 40.769 40.800 -0.088 0.000 0.934 84 D HN 0.580 nan 8.370 nan 0.000 0.475 85 D N -0.081 120.308 120.400 -0.018 0.000 2.414 85 D HA -0.012 4.626 4.640 -0.002 0.000 0.237 85 D C 2.230 178.599 176.300 0.115 0.000 0.975 85 D CA 0.678 54.694 54.000 0.027 0.000 0.917 85 D CB -0.622 40.190 40.800 0.020 0.000 1.061 85 D HN 0.170 nan 8.370 nan 0.000 0.480 86 G N 0.494 109.381 108.800 0.145 0.000 2.443 86 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.219 86 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.219 86 G C 1.361 176.382 174.900 0.202 0.000 1.131 86 G CA 0.473 45.722 45.100 0.248 0.000 0.775 86 G HN 0.099 nan 8.290 nan 0.000 0.547 87 M N -0.617 119.024 119.600 0.068 0.000 2.371 87 M HA 0.306 4.785 4.480 -0.002 0.000 0.246 87 M C 0.058 176.389 176.300 0.051 0.000 1.103 87 M CA -1.146 54.160 55.300 0.009 0.000 1.010 87 M CB -0.362 32.145 32.600 -0.155 0.000 1.457 87 M HN 0.227 nan 8.290 nan 0.000 0.486 88 Y N 1.579 121.867 120.300 -0.021 0.000 2.632 88 Y HA 0.319 4.868 4.550 -0.002 0.000 0.329 88 Y C 1.372 177.282 175.900 0.017 0.000 1.174 88 Y CA 1.728 59.820 58.100 -0.013 0.000 1.469 88 Y CB 0.315 38.769 38.460 -0.009 0.000 1.242 88 Y HN 0.631 nan 8.280 nan 0.000 0.540 89 G N 4.046 112.507 108.800 -0.565 0.000 2.304 89 G HA2 -0.371 3.587 3.960 -0.002 0.000 0.252 89 G HA3 -0.371 3.587 3.960 -0.002 0.000 0.252 89 G C 0.735 175.557 174.900 -0.130 0.000 1.014 89 G CA 0.527 45.375 45.100 -0.419 0.000 0.619 89 G HN 0.644 nan 8.290 nan 0.000 0.525 90 L N 0.513 121.716 121.223 -0.033 0.000 2.093 90 L HA 0.182 4.520 4.340 -0.002 0.000 0.208 90 L C 2.750 179.698 176.870 0.130 0.000 1.085 90 L CA 2.505 57.404 54.840 0.098 0.000 0.755 90 L CB -0.549 41.562 42.059 0.087 0.000 0.904 90 L HN 0.362 nan 8.230 nan 0.000 0.435 91 R N 0.018 120.533 120.500 0.024 0.000 2.120 91 R HA -0.093 4.245 4.340 -0.002 0.000 0.234 91 R C 2.103 178.437 176.300 0.057 0.000 1.123 91 R CA 1.438 57.557 56.100 0.031 0.000 0.975 91 R CB -0.596 29.695 30.300 -0.016 0.000 0.866 91 R HN 0.335 nan 8.270 nan 0.000 0.446 92 A N -0.284 122.546 122.820 0.016 0.000 2.015 92 A HA -0.052 4.266 4.320 -0.002 0.000 0.219 92 A C 1.864 179.468 177.584 0.033 0.000 1.163 92 A CA 1.525 53.565 52.037 0.006 0.000 0.646 92 A CB -0.292 18.680 19.000 -0.048 0.000 0.806 92 A HN 0.302 nan 8.150 nan 0.000 0.448 93 V N -5.672 114.282 119.914 0.067 0.000 3.528 93 V HA 0.381 4.499 4.120 -0.002 0.000 0.294 93 V C 0.396 176.476 176.094 -0.023 0.000 1.404 93 V CA -0.532 61.778 62.300 0.017 0.000 1.065 93 V CB -1.018 30.792 31.823 -0.023 0.000 0.904 93 V HN 0.287 nan 8.190 nan 0.000 0.435 94 Y N 1.472 121.787 120.300 0.026 0.000 2.419 94 Y HA 0.704 5.253 4.550 -0.001 0.000 0.328 94 Y C -2.175 173.759 175.900 0.056 0.000 1.162 94 Y CA -2.523 55.603 58.100 0.043 0.000 1.174 94 Y CB 1.237 39.715 38.460 0.031 0.000 1.228 94 Y HN 0.058 nan 8.280 nan 0.000 0.473 95 P HA 0.119 nan 4.420 nan 0.000 0.269 95 P C -1.333 175.979 177.300 0.020 0.000 1.215 95 P CA -0.227 63.011 63.100 0.230 0.000 0.780 95 P CB 0.435 32.271 31.700 0.225 0.000 0.898 96 K N 0.638 120.971 120.400 -0.111 0.000 2.555 96 K HA 0.359 4.678 4.320 -0.002 0.000 0.279 96 K C -1.361 175.215 176.600 -0.041 0.000 0.986 96 K CA -1.083 55.107 56.287 -0.162 0.000 0.880 96 K CB 0.725 32.974 32.500 -0.418 0.000 1.474 96 K HN 0.202 nan 8.250 nan 0.000 0.433 97 Y N 1.540 121.796 120.300 -0.074 0.000 2.620 97 Y HA 0.234 4.783 4.550 -0.001 0.000 0.330 97 Y C -0.852 175.028 175.900 -0.032 0.000 1.186 97 Y CA 0.307 58.391 58.100 -0.026 0.000 1.467 97 Y CB 0.788 39.238 38.460 -0.017 0.000 1.262 97 Y HN 0.312 nan 8.280 nan 0.000 0.550 98 V N 7.801 127.398 119.914 -0.528 0.000 2.409 98 V HA 0.110 4.229 4.120 -0.002 0.000 0.291 98 V C 0.776 176.560 176.094 -0.517 0.000 1.020 98 V CA -0.693 61.412 62.300 -0.324 0.000 0.848 98 V CB 1.474 33.230 31.823 -0.112 0.000 0.990 98 V HN 0.922 nan 8.190 nan 0.000 0.430 99 E N 2.806 122.879 120.200 -0.210 0.000 2.070 99 E HA -0.224 4.125 4.350 -0.002 0.000 0.197 99 E C 2.167 178.721 176.600 -0.077 0.000 1.004 99 E CA 2.054 58.420 56.400 -0.056 0.000 0.805 99 E CB 0.061 29.802 29.700 0.069 0.000 0.744 99 E HN 0.921 nan 8.360 nan 0.000 0.451 100 S N -0.404 115.260 115.700 -0.060 0.000 2.442 100 S HA -0.074 4.395 4.470 -0.002 0.000 0.236 100 S C 1.917 176.484 174.600 -0.056 0.000 1.007 100 S CA 0.922 59.100 58.200 -0.036 0.000 0.965 100 S CB 0.090 63.280 63.200 -0.016 0.000 0.773 100 S HN 0.316 nan 8.310 nan 0.000 0.504 101 A N 0.861 123.611 122.820 -0.116 0.000 2.115 101 A HA 0.592 4.911 4.320 -0.002 0.000 0.211 101 A C 1.784 179.284 177.584 -0.140 0.000 1.169 101 A CA 0.490 52.460 52.037 -0.111 0.000 0.787 101 A CB -1.043 17.893 19.000 -0.107 0.000 0.858 101 A HN 1.489 nan 8.150 nan 0.000 0.474 102 G N -0.236 108.410 108.800 -0.256 0.000 2.341 102 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.292 102 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.292 102 G C 0.013 174.855 174.900 -0.095 0.000 1.021 102 G CA 1.110 46.120 45.100 -0.149 0.000 0.905 102 G HN 0.632 nan 8.290 nan 0.000 0.508 103 K N -1.576 118.585 120.400 -0.397 0.000 2.587 103 K HA 0.403 4.722 4.320 -0.002 0.000 0.276 103 K C -0.177 176.340 176.600 -0.138 0.000 0.956 103 K CA -1.088 55.144 56.287 -0.092 0.000 0.857 103 K CB 2.232 34.715 32.500 -0.028 0.000 1.431 103 K HN 0.045 nan 8.250 nan 0.000 0.420 104 V N 2.734 122.693 119.914 0.076 0.000 2.529 104 V HA 0.129 4.248 4.120 -0.002 0.000 0.292 104 V C 0.075 176.228 176.094 0.097 0.000 1.028 104 V CA 0.324 62.684 62.300 0.100 0.000 1.074 104 V CB 0.492 32.412 31.823 0.162 0.000 0.958 104 V HN 0.530 nan 8.190 nan 0.000 0.481 105 R N 2.523 123.096 120.500 0.122 0.000 2.711 105 R HA 0.606 4.944 4.340 -0.002 0.000 0.284 105 R C 0.138 176.631 176.300 0.322 0.000 0.968 105 R CA -0.433 55.786 56.100 0.198 0.000 0.924 105 R CB 1.805 32.229 30.300 0.205 0.000 1.162 105 R HN 0.882 nan 8.270 nan 0.000 0.465 106 T N -1.906 112.803 114.554 0.259 0.000 2.881 106 T HA 0.214 4.562 4.350 -0.002 0.000 0.278 106 T C 1.225 175.938 174.700 0.021 0.000 0.982 106 T CA -0.798 61.429 62.100 0.213 0.000 0.989 106 T CB 0.987 69.950 68.868 0.158 0.000 1.058 106 T HN 0.116 nan 8.240 nan 0.000 0.529 107 V N 1.464 121.284 119.914 -0.156 0.000 2.332 107 V HA -0.137 3.981 4.120 -0.002 0.000 0.248 107 V C 2.745 178.700 176.094 -0.233 0.000 1.055 107 V CA 2.148 64.232 62.300 -0.359 0.000 1.038 107 V CB -1.219 30.418 31.823 -0.309 0.000 0.651 107 V HN 0.891 nan 8.190 nan 0.000 0.450 108 E N 0.238 120.294 120.200 -0.241 0.000 2.058 108 E HA -0.264 4.085 4.350 -0.002 0.000 0.194 108 E C 2.290 178.789 176.600 -0.168 0.000 0.997 108 E CA 1.568 57.775 56.400 -0.322 0.000 0.801 108 E CB -0.362 28.819 29.700 -0.866 0.000 0.746 108 E HN 0.675 nan 8.360 nan 0.000 0.450 109 Q N -0.747 119.027 119.800 -0.044 0.000 2.167 109 Q HA -0.095 4.244 4.340 -0.002 0.000 0.202 109 Q C 1.933 177.939 176.000 0.009 0.000 0.970 109 Q CA 1.005 56.842 55.803 0.057 0.000 0.855 109 Q CB -0.029 28.791 28.738 0.135 0.000 0.911 109 Q HN 0.276 nan 8.270 nan 0.000 0.438 110 M N 0.005 119.587 119.600 -0.030 0.000 2.099 110 M HA -0.094 4.385 4.480 -0.002 0.000 0.262 110 M C 2.181 178.446 176.300 -0.059 0.000 1.067 110 M CA 1.381 56.657 55.300 -0.040 0.000 1.124 110 M CB -0.756 31.785 32.600 -0.099 0.000 1.353 110 M HN 0.223 nan 8.290 nan 0.000 0.410 111 I N 0.582 121.100 120.570 -0.086 0.000 2.208 111 I HA -0.328 3.841 4.170 -0.002 0.000 0.245 111 I C 2.092 178.133 176.117 -0.127 0.000 1.097 111 I CA 1.074 62.323 61.300 -0.085 0.000 1.363 111 I CB -0.556 37.431 38.000 -0.020 0.000 1.051 111 I HN 0.322 nan 8.210 nan 0.000 0.413 112 N N 0.885 119.531 118.700 -0.091 0.000 2.244 112 N HA -0.086 4.653 4.740 -0.002 0.000 0.183 112 N C 1.818 177.277 175.510 -0.085 0.000 1.016 112 N CA 1.460 54.451 53.050 -0.098 0.000 0.866 112 N CB -0.244 38.230 38.487 -0.021 0.000 0.980 112 N HN 0.349 nan 8.380 nan 0.000 0.430 113 A N -0.063 122.727 122.820 -0.050 0.000 2.014 113 A HA -0.076 4.243 4.320 -0.002 0.000 0.218 113 A C 2.568 180.120 177.584 -0.054 0.000 1.163 113 A CA 0.824 52.839 52.037 -0.037 0.000 0.652 113 A CB -0.772 18.222 19.000 -0.010 0.000 0.808 113 A HN 0.394 nan 8.150 nan 0.000 0.449 114 C N -0.897 118.363 119.300 -0.066 0.000 2.453 114 C HA -0.057 4.402 4.460 -0.002 0.000 0.277 114 C C 2.857 177.770 174.990 -0.129 0.000 1.262 114 C CA 0.977 59.950 59.018 -0.076 0.000 1.718 114 C CB -1.213 26.494 27.740 -0.054 0.000 2.031 114 C HN 0.615 nan 8.230 nan 0.000 0.480 115 R N 0.856 121.239 120.500 -0.196 0.000 2.080 115 R HA -0.155 4.184 4.340 -0.002 0.000 0.236 115 R C 2.337 178.535 176.300 -0.169 0.000 1.137 115 R CA 2.313 58.261 56.100 -0.252 0.000 0.943 115 R CB -1.051 29.006 30.300 -0.405 0.000 0.846 115 R HN 0.753 nan 8.270 nan 0.000 0.431 116 T N -1.609 112.868 114.554 -0.129 0.000 2.812 116 T HA -0.080 4.269 4.350 -0.002 0.000 0.264 116 T C 2.055 176.714 174.700 -0.067 0.000 1.042 116 T CA 1.397 63.445 62.100 -0.087 0.000 1.140 116 T CB -0.163 68.669 68.868 -0.060 0.000 0.870 116 T HN 0.311 nan 8.240 nan 0.000 0.445 117 S N 0.344 116.007 115.700 -0.061 0.000 2.503 117 S HA 0.298 4.767 4.470 -0.002 0.000 0.215 117 S C 1.997 176.567 174.600 -0.050 0.000 1.003 117 S CA -0.537 57.636 58.200 -0.046 0.000 0.910 117 S CB -0.045 63.136 63.200 -0.033 0.000 0.790 117 S HN 0.483 nan 8.310 nan 0.000 0.514 118 R N -0.383 120.079 120.500 -0.064 0.000 2.316 118 R HA 0.466 4.804 4.340 -0.002 0.000 0.201 118 R C 1.685 177.937 176.300 -0.079 0.000 0.888 118 R CA 0.366 56.426 56.100 -0.066 0.000 1.041 118 R CB 0.058 30.320 30.300 -0.063 0.000 1.115 118 R HN 0.365 nan 8.270 nan 0.000 0.559 119 M N -0.921 118.621 119.600 -0.097 0.000 2.421 119 M HA 0.256 4.735 4.480 -0.002 0.000 0.258 119 M C 0.734 176.978 176.300 -0.093 0.000 1.122 119 M CA 0.445 55.680 55.300 -0.108 0.000 1.078 119 M CB 1.231 33.741 32.600 -0.151 0.000 1.380 119 M HN 0.321 nan 8.290 nan 0.000 0.499 120 G N 1.946 110.696 108.800 -0.083 0.000 2.225 120 G HA2 -0.216 3.742 3.960 -0.002 0.000 0.267 120 G HA3 -0.216 3.742 3.960 -0.002 0.000 0.267 120 G C 0.059 174.913 174.900 -0.077 0.000 1.024 120 G CA 0.340 45.399 45.100 -0.068 0.000 0.784 120 G HN 0.655 nan 8.290 nan 0.000 0.507 121 A N -0.332 122.422 122.820 -0.110 0.000 2.294 121 A HA 0.909 5.228 4.320 -0.002 0.000 0.330 121 A C -1.997 175.508 177.584 -0.131 0.000 1.133 121 A CA -1.518 50.441 52.037 -0.130 0.000 0.836 121 A CB 1.100 19.981 19.000 -0.198 0.000 1.190 121 A HN 0.151 nan 8.150 nan 0.000 0.492 122 P HA 0.230 nan 4.420 nan 0.000 0.275 122 P C -0.422 176.795 177.300 -0.140 0.000 1.227 122 P CA -0.256 62.798 63.100 -0.077 0.000 0.781 122 P CB 0.415 32.107 31.700 -0.014 0.000 0.906 123 E N 1.250 121.400 120.200 -0.082 0.000 2.534 123 E HA -0.078 4.271 4.350 -0.002 0.000 0.264 123 E C -0.394 176.238 176.600 0.053 0.000 0.981 123 E CA 0.415 56.780 56.400 -0.058 0.000 0.948 123 E CB 0.290 30.003 29.700 0.020 0.000 0.934 123 E HN 0.367 nan 8.360 nan 0.000 0.459 124 W N 2.084 123.381 121.300 -0.004 0.000 2.316 124 W HA 0.113 4.771 4.660 -0.002 0.000 0.321 124 W C -0.089 176.436 176.519 0.011 0.000 1.203 124 W CA -0.889 56.451 57.345 -0.008 0.000 1.214 124 W CB 0.379 29.819 29.460 -0.034 0.000 1.169 124 W HN 0.396 nan 8.180 nan 0.000 0.561 125 D N 2.082 122.631 120.400 0.248 0.000 2.520 125 D HA -0.157 4.482 4.640 -0.002 0.000 0.243 125 D C 1.100 177.504 176.300 0.173 0.000 1.160 125 D CA 0.477 54.582 54.000 0.175 0.000 0.877 125 D CB 0.302 41.168 40.800 0.111 0.000 1.150 125 D HN 0.369 nan 8.370 nan 0.000 0.494 126 Y N 2.717 123.068 120.300 0.085 0.000 2.096 126 Y HA -0.299 4.250 4.550 -0.002 0.000 0.276 126 Y C 1.920 177.832 175.900 0.020 0.000 1.209 126 Y CA 1.946 60.080 58.100 0.057 0.000 1.137 126 Y CB 0.041 38.537 38.460 0.060 0.000 0.956 126 Y HN 0.565 nan 8.280 nan 0.000 0.506 127 I N -2.302 118.388 120.570 0.200 0.000 4.009 127 I HA 0.470 4.639 4.170 -0.002 0.000 0.331 127 I C 1.026 177.149 176.117 0.009 0.000 1.462 127 I CA -0.098 61.261 61.300 0.098 0.000 1.117 127 I CB -0.305 37.793 38.000 0.163 0.000 1.091 127 I HN 0.042 nan 8.210 nan 0.000 0.410 128 G N 2.501 111.298 108.800 -0.005 0.000 2.684 128 G HA2 0.259 4.218 3.960 -0.002 0.000 0.255 128 G HA3 0.259 4.218 3.960 -0.002 0.000 0.255 128 G C -1.461 173.346 174.900 -0.155 0.000 1.219 128 G CA -0.651 44.412 45.100 -0.062 0.000 0.901 128 G HN 0.122 nan 8.290 nan 0.000 0.548 129 P HA -0.053 nan 4.420 nan 0.000 0.220 129 P C 0.856 177.949 177.300 -0.345 0.000 1.148 129 P CA 1.071 64.019 63.100 -0.253 0.000 0.803 129 P CB 0.310 31.890 31.700 -0.200 0.000 0.782 130 D N -0.733 119.377 120.400 -0.484 0.000 2.103 130 D HA -0.091 4.548 4.640 -0.002 0.000 0.199 130 D C 1.925 177.603 176.300 -1.036 0.000 0.978 130 D CA 1.056 54.504 54.000 -0.920 0.000 0.829 130 D CB -0.275 39.633 40.800 -1.487 0.000 0.981 130 D HN 0.053 nan 8.370 nan 0.000 0.464 131 M N 1.117 120.330 119.600 -0.646 0.000 2.086 131 M HA -0.110 4.369 4.480 -0.002 0.000 0.261 131 M C 2.085 178.254 176.300 -0.219 0.000 1.067 131 M CA 1.603 56.753 55.300 -0.249 0.000 1.116 131 M CB -0.715 31.843 32.600 -0.071 0.000 1.348 131 M HN -0.182 nan 8.290 nan 0.000 0.407 132 T N 0.451 114.871 114.554 -0.224 0.000 2.788 132 T HA -0.030 4.319 4.350 -0.002 0.000 0.268 132 T C 1.804 176.409 174.700 -0.158 0.000 1.044 132 T CA 1.429 63.426 62.100 -0.172 0.000 1.139 132 T CB -0.673 68.093 68.868 -0.169 0.000 0.867 132 T HN 0.533 nan 8.240 nan 0.000 0.454 133 A N 1.108 123.810 122.820 -0.196 0.000 1.929 133 A HA 0.022 4.341 4.320 -0.002 0.000 0.216 133 A C 2.205 179.743 177.584 -0.077 0.000 1.176 133 A CA 1.421 53.390 52.037 -0.114 0.000 0.628 133 A CB -0.554 18.389 19.000 -0.094 0.000 0.816 133 A HN 0.370 nan 8.150 nan 0.000 0.444 134 M N -0.149 119.385 119.600 -0.109 0.000 2.099 134 M HA -0.048 4.431 4.480 -0.002 0.000 0.262 134 M C 1.919 178.218 176.300 -0.001 0.000 1.067 134 M CA 1.594 56.898 55.300 0.008 0.000 1.124 134 M CB -0.659 32.029 32.600 0.147 0.000 1.353 134 M HN 0.113 nan 8.290 nan 0.000 0.410 135 V N 0.467 120.358 119.914 -0.038 0.000 2.392 135 V HA -0.262 3.857 4.120 -0.002 0.000 0.249 135 V C 2.548 178.613 176.094 -0.048 0.000 1.059 135 V CA 1.790 64.057 62.300 -0.056 0.000 1.051 135 V CB -1.740 30.033 31.823 -0.085 0.000 0.658 135 V HN 0.616 nan 8.190 nan 0.000 0.455 136 A N -0.205 122.588 122.820 -0.045 0.000 1.930 136 A HA -0.178 4.141 4.320 -0.002 0.000 0.217 136 A C 2.151 179.710 177.584 -0.041 0.000 1.175 136 A CA 1.958 53.976 52.037 -0.032 0.000 0.627 136 A CB -0.530 18.459 19.000 -0.017 0.000 0.815 136 A HN 0.456 nan 8.150 nan 0.000 0.443 137 L N 0.145 121.339 121.223 -0.048 0.000 2.012 137 L HA -0.144 4.195 4.340 -0.002 0.000 0.210 137 L C 2.233 179.034 176.870 -0.116 0.000 1.073 137 L CA 1.893 56.683 54.840 -0.082 0.000 0.748 137 L CB -0.511 41.498 42.059 -0.083 0.000 0.891 137 L HN 0.440 nan 8.230 nan 0.000 0.431 138 I N -0.370 120.136 120.570 -0.107 0.000 2.163 138 I HA -0.331 3.838 4.170 -0.002 0.000 0.243 138 I C 2.619 178.683 176.117 -0.088 0.000 1.085 138 I CA 1.321 62.550 61.300 -0.119 0.000 1.347 138 I CB -0.723 37.218 38.000 -0.098 0.000 1.044 138 I HN 0.395 nan 8.210 nan 0.000 0.408 139 A N 0.780 123.562 122.820 -0.063 0.000 1.883 139 A HA -0.268 4.051 4.320 -0.002 0.000 0.217 139 A C 2.505 180.060 177.584 -0.049 0.000 1.186 139 A CA 2.433 54.443 52.037 -0.044 0.000 0.624 139 A CB -1.049 17.938 19.000 -0.021 0.000 0.822 139 A HN 0.539 nan 8.150 nan 0.000 0.444 140 S N 0.171 115.839 115.700 -0.054 0.000 2.419 140 S HA -0.138 4.331 4.470 -0.002 0.000 0.235 140 S C 1.591 176.164 174.600 -0.046 0.000 1.019 140 S CA 1.609 59.778 58.200 -0.051 0.000 0.982 140 S CB -1.223 61.942 63.200 -0.058 0.000 0.789 140 S HN 1.204 nan 8.310 nan 0.000 0.490 141 V N -1.307 118.575 119.914 -0.052 0.000 3.573 141 V HA 0.399 4.518 4.120 -0.002 0.000 0.270 141 V C 0.888 177.006 176.094 0.040 0.000 1.221 141 V CA 0.707 63.002 62.300 -0.009 0.000 1.163 141 V CB -0.425 31.377 31.823 -0.034 0.000 0.847 141 V HN 0.425 nan 8.190 nan 0.000 0.468 142 S N -0.158 115.522 115.700 -0.034 0.000 2.855 142 S HA 0.409 4.878 4.470 -0.002 0.000 0.249 142 S C 0.429 174.987 174.600 -0.070 0.000 1.033 142 S CA -0.616 57.523 58.200 -0.102 0.000 1.038 142 S CB 0.084 63.176 63.200 -0.180 0.000 0.960 142 S HN 0.578 nan 8.310 nan 0.000 0.548 143 R N 1.030 121.507 120.500 -0.037 0.000 2.489 143 R HA 0.386 4.725 4.340 -0.002 0.000 0.287 143 R C 1.332 177.611 176.300 -0.034 0.000 1.053 143 R CA 0.983 57.059 56.100 -0.039 0.000 1.036 143 R CB 0.170 30.446 30.300 -0.040 0.000 0.966 143 R HN 0.411 nan 8.270 nan 0.000 0.432 144 G N 2.272 111.044 108.800 -0.047 0.000 2.195 144 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.246 144 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.246 144 G C 0.185 175.063 174.900 -0.036 0.000 0.984 144 G CA -0.213 44.862 45.100 -0.042 0.000 0.633 144 G HN 0.473 nan 8.290 nan 0.000 0.525 145 M N 1.645 121.215 119.600 -0.051 0.000 2.249 145 M HA 0.387 4.865 4.480 -0.002 0.000 0.351 145 M C -2.348 173.921 176.300 -0.052 0.000 1.180 145 M CA -1.797 53.463 55.300 -0.066 0.000 1.127 145 M CB 0.973 33.490 32.600 -0.138 0.000 1.546 145 M HN -0.101 nan 8.290 nan 0.000 0.461 146 P HA 0.124 nan 4.420 nan 0.000 0.271 146 P C -0.550 176.736 177.300 -0.023 0.000 1.220 146 P CA -0.355 62.729 63.100 -0.026 0.000 0.768 146 P CB 0.320 32.009 31.700 -0.019 0.000 0.848 147 V N 3.793 123.701 119.914 -0.009 0.000 2.540 147 V HA 0.035 4.154 4.120 -0.002 0.000 0.297 147 V C 0.659 176.757 176.094 0.006 0.000 1.024 147 V CA 1.151 63.453 62.300 0.004 0.000 1.105 147 V CB -0.286 31.549 31.823 0.020 0.000 0.938 147 V HN 0.582 nan 8.190 nan 0.000 0.482 148 S N 3.440 119.143 115.700 0.004 0.000 2.359 148 S HA 0.258 4.727 4.470 -0.002 0.000 0.148 148 S C -0.458 174.140 174.600 -0.004 0.000 1.610 148 S CA -0.578 57.620 58.200 -0.002 0.000 1.274 148 S CB 0.976 64.168 63.200 -0.013 0.000 1.380 148 S HN 0.748 nan 8.310 nan 0.000 0.380 149 V N 0.224 120.143 119.914 0.009 0.000 2.498 149 V HA 0.886 5.005 4.120 -0.002 0.000 0.279 149 V C 0.498 176.576 176.094 -0.027 0.000 1.048 149 V CA -0.910 61.392 62.300 0.005 0.000 0.967 149 V CB 0.483 32.335 31.823 0.048 0.000 0.988 149 V HN 0.653 nan 8.190 nan 0.000 0.473 150 A N 5.005 127.797 122.820 -0.047 0.000 2.488 150 A HA 0.547 4.866 4.320 -0.002 0.000 0.249 150 A C 0.778 178.285 177.584 -0.127 0.000 1.083 150 A CA 0.153 52.139 52.037 -0.086 0.000 0.768 150 A CB -0.072 18.885 19.000 -0.072 0.000 1.017 150 A HN 1.670 nan 8.150 nan 0.000 0.496 151 I N -0.807 119.598 120.570 -0.275 0.000 4.082 151 I HA 0.255 4.424 4.170 -0.002 0.000 0.337 151 I C -0.070 175.773 176.117 -0.457 0.000 1.352 151 I CA -0.299 60.668 61.300 -0.555 0.000 1.097 151 I CB 0.036 37.301 38.000 -1.226 0.000 1.048 151 I HN 0.567 nan 8.210 nan 0.000 0.393 152 D N 0.890 121.126 120.400 -0.272 0.000 2.621 152 D HA 0.582 5.221 4.640 -0.002 0.000 0.255 152 D C 0.741 176.963 176.300 -0.131 0.000 1.122 152 D CA 0.252 54.133 54.000 -0.200 0.000 1.096 152 D CB 1.040 41.730 40.800 -0.183 0.000 1.282 152 D HN 0.169 nan 8.370 nan 0.000 0.619 153 G N 0.437 109.167 108.800 -0.116 0.000 2.550 153 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.277 153 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.277 153 G C -1.410 173.401 174.900 -0.150 0.000 1.190 153 G CA 0.390 45.415 45.100 -0.126 0.000 0.971 153 G HN 0.648 nan 8.290 nan 0.000 0.559 154 P HA 0.140 nan 4.420 nan 0.000 0.231 154 P C 1.407 178.616 177.300 -0.150 0.000 1.158 154 P CA 2.188 65.056 63.100 -0.387 0.000 0.763 154 P CB -0.251 30.809 31.700 -1.067 0.000 0.805 155 A N -0.379 122.410 122.820 -0.051 0.000 2.132 155 A HA -0.061 4.258 4.320 -0.002 0.000 0.213 155 A C 2.392 180.038 177.584 0.103 0.000 1.154 155 A CA 0.440 52.519 52.037 0.071 0.000 0.753 155 A CB -0.833 18.206 19.000 0.065 0.000 0.826 155 A HN 0.140 nan 8.150 nan 0.000 0.469 156 Q N 0.862 120.689 119.800 0.046 0.000 2.030 156 Q HA -0.217 4.122 4.340 -0.002 0.000 0.204 156 Q C 2.230 178.349 176.000 0.199 0.000 0.986 156 Q CA 2.573 58.434 55.803 0.097 0.000 0.843 156 Q CB -0.192 28.556 28.738 0.016 0.000 0.904 156 Q HN 0.752 nan 8.270 nan 0.000 0.420 157 S N -0.975 114.799 115.700 0.123 0.000 2.423 157 S HA -0.108 4.361 4.470 -0.002 0.000 0.231 157 S C 1.896 176.563 174.600 0.112 0.000 1.014 157 S CA 1.404 59.668 58.200 0.107 0.000 0.965 157 S CB -0.517 62.721 63.200 0.064 0.000 0.785 157 S HN 0.357 nan 8.310 nan 0.000 0.495 158 T N 0.694 115.332 114.554 0.141 0.000 2.732 158 T HA -0.075 4.274 4.350 -0.002 0.000 0.261 158 T C 1.155 175.957 174.700 0.169 0.000 1.040 158 T CA 1.221 63.404 62.100 0.138 0.000 1.145 158 T CB -0.603 68.361 68.868 0.160 0.000 0.866 158 T HN 0.684 nan 8.240 nan 0.000 0.427 159 W N 2.226 123.558 121.300 0.053 0.000 2.325 159 W HA -0.175 4.484 4.660 -0.003 0.000 0.299 159 W C 2.037 178.566 176.519 0.017 0.000 1.215 159 W CA 1.461 58.849 57.345 0.072 0.000 1.244 159 W CB -0.142 29.347 29.460 0.048 0.000 1.140 159 W HN 0.358 nan 8.180 nan 0.000 0.523 160 E N -0.293 119.974 120.200 0.111 0.000 2.107 160 E HA -0.221 4.128 4.350 -0.002 0.000 0.191 160 E C 2.143 178.621 176.600 -0.203 0.000 0.982 160 E CA 1.139 57.473 56.400 -0.111 0.000 0.809 160 E CB -0.320 29.425 29.700 0.074 0.000 0.756 160 E HN 0.215 nan 8.360 nan 0.000 0.459 161 K N 0.439 120.779 120.400 -0.100 0.000 2.026 161 K HA -0.136 4.183 4.320 -0.002 0.000 0.208 161 K C 2.177 178.685 176.600 -0.154 0.000 1.048 161 K CA 1.476 57.702 56.287 -0.101 0.000 0.929 161 K CB -0.264 32.205 32.500 -0.051 0.000 0.713 161 K HN 0.172 nan 8.250 nan 0.000 0.439 162 G N 1.078 109.781 108.800 -0.161 0.000 2.422 162 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.218 162 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.218 162 G C 1.573 176.217 174.900 -0.427 0.000 1.140 162 G CA 0.223 45.234 45.100 -0.148 0.000 0.775 162 G HN 0.235 nan 8.290 nan 0.000 0.545 163 R N 0.589 120.538 120.500 -0.919 0.000 2.066 163 R HA -0.061 4.278 4.340 -0.002 0.000 0.232 163 R C 2.381 178.390 176.300 -0.485 0.000 1.131 163 R CA 1.653 56.909 56.100 -1.407 0.000 0.955 163 R CB -0.446 28.980 30.300 -1.457 0.000 0.851 163 R HN 0.545 nan 8.270 nan 0.000 0.432 164 E N 0.396 120.417 120.200 -0.299 0.000 2.058 164 E HA -0.202 4.147 4.350 -0.002 0.000 0.194 164 E C 2.077 178.663 176.600 -0.023 0.000 0.997 164 E CA 1.481 57.815 56.400 -0.111 0.000 0.801 164 E CB -0.132 29.511 29.700 -0.095 0.000 0.746 164 E HN 0.381 nan 8.360 nan 0.000 0.450 165 I N 0.100 120.660 120.570 -0.016 0.000 2.286 165 I HA -0.266 3.903 4.170 -0.002 0.000 0.248 165 I C 2.286 178.462 176.117 0.099 0.000 1.115 165 I CA 1.044 62.416 61.300 0.120 0.000 1.392 165 I CB -0.352 37.716 38.000 0.114 0.000 1.065 165 I HN 0.231 nan 8.210 nan 0.000 0.418 166 Y N 0.391 120.623 120.300 -0.114 0.000 2.274 166 Y HA -0.268 4.281 4.550 -0.002 0.000 0.290 166 Y C 1.617 177.323 175.900 -0.323 0.000 1.145 166 Y CA 1.730 59.708 58.100 -0.203 0.000 1.203 166 Y CB -0.058 38.270 38.460 -0.220 0.000 0.984 166 Y HN 0.132 nan 8.280 nan 0.000 0.533 167 Y N -1.180 119.133 120.300 0.022 0.000 2.507 167 Y HA 0.214 4.763 4.550 -0.001 0.000 0.254 167 Y C 0.407 176.232 175.900 -0.125 0.000 1.171 167 Y CA -0.231 57.853 58.100 -0.027 0.000 1.238 167 Y CB 0.214 38.667 38.460 -0.012 0.000 1.148 167 Y HN -0.269 nan 8.280 nan 0.000 0.525 168 T N 2.319 116.807 114.554 -0.109 0.000 2.743 168 T HA 0.279 4.628 4.350 -0.002 0.000 0.293 168 T C 0.231 174.584 174.700 -0.578 0.000 0.945 168 T CA -0.693 61.203 62.100 -0.339 0.000 1.030 168 T CB 0.397 69.008 68.868 -0.429 0.000 0.912 168 T HN 0.117 nan 8.240 nan 0.000 0.483 169 R N 2.959 123.207 120.500 -0.419 0.000 2.401 169 R HA 0.280 4.618 4.340 -0.002 0.000 0.299 169 R C -0.742 175.276 176.300 -0.470 0.000 1.064 169 R CA 0.116 56.018 56.100 -0.331 0.000 1.000 169 R CB 0.341 30.542 30.300 -0.165 0.000 0.973 169 R HN 0.625 nan 8.270 nan 0.000 0.438 170 Y N 0.588 120.858 120.300 -0.051 0.000 2.549 170 Y HA 0.535 5.084 4.550 -0.002 0.000 0.339 170 Y C 1.009 176.870 175.900 -0.064 0.000 1.053 170 Y CA -0.246 57.814 58.100 -0.067 0.000 1.105 170 Y CB 2.332 40.735 38.460 -0.095 0.000 1.258 170 Y HN 0.855 nan 8.280 nan 0.000 0.478 171 G N 1.042 109.912 108.800 0.117 0.000 2.756 171 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.678 171 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.678 171 G C 0.092 175.000 174.900 0.013 0.000 1.349 171 G CA -0.026 45.097 45.100 0.038 0.000 0.847 171 G HN 0.713 nan 8.290 nan 0.000 0.548 172 Q N -0.927 118.873 119.800 -0.000 0.000 2.297 172 Q HA 0.149 4.488 4.340 -0.002 0.000 0.204 172 Q C 2.570 178.565 176.000 -0.009 0.000 0.962 172 Q CA 1.128 56.927 55.803 -0.006 0.000 0.879 172 Q CB -0.144 28.589 28.738 -0.009 0.000 0.947 172 Q HN 0.597 nan 8.270 nan 0.000 0.462 173 L N -0.231 120.988 121.223 -0.008 0.000 2.341 173 L HA -0.008 4.330 4.340 -0.002 0.000 0.214 173 L C 0.193 177.053 176.870 -0.016 0.000 1.115 173 L CA 0.271 55.103 54.840 -0.013 0.000 0.820 173 L CB 0.041 42.091 42.059 -0.015 0.000 0.944 173 L HN 0.250 nan 8.230 nan 0.000 0.452 174 D N 0.632 121.025 120.400 -0.012 0.000 2.778 174 D HA -0.162 4.476 4.640 -0.002 0.000 0.246 174 D C -0.869 175.409 176.300 -0.035 0.000 1.107 174 D CA 0.505 54.491 54.000 -0.024 0.000 0.732 174 D CB -1.078 39.707 40.800 -0.025 0.000 1.055 174 D HN 0.099 nan 8.370 nan 0.000 0.429 175 L N 0.571 121.775 121.223 -0.032 0.000 2.386 175 L HA 0.588 4.927 4.340 -0.002 0.000 0.271 175 L C 0.789 177.621 176.870 -0.064 0.000 0.993 175 L CA -0.770 54.045 54.840 -0.042 0.000 0.819 175 L CB 2.001 44.039 42.059 -0.035 0.000 1.294 175 L HN 0.208 nan 8.230 nan 0.000 0.414 176 S N -0.053 115.588 115.700 -0.099 0.000 2.730 176 S HA 0.252 4.721 4.470 -0.002 0.000 0.284 176 S C 1.074 175.545 174.600 -0.215 0.000 1.153 176 S CA -0.711 57.394 58.200 -0.160 0.000 0.995 176 S CB 1.400 64.498 63.200 -0.170 0.000 1.058 176 S HN 0.712 nan 8.310 nan 0.000 0.552 177 C N 0.599 119.643 119.300 -0.427 0.000 2.425 177 C HA 0.080 4.539 4.460 -0.002 0.000 0.277 177 C C 3.118 177.851 174.990 -0.428 0.000 1.280 177 C CA 0.906 59.569 59.018 -0.592 0.000 1.744 177 C CB -2.131 24.747 27.740 -1.437 0.000 1.989 177 C HN 0.953 nan 8.230 nan 0.000 0.491 178 A N 0.612 123.171 122.820 -0.435 0.000 1.968 178 A HA -0.089 4.230 4.320 -0.002 0.000 0.217 178 A C 2.232 179.848 177.584 0.053 0.000 1.169 178 A CA 1.813 53.829 52.037 -0.035 0.000 0.638 178 A CB -0.710 18.241 19.000 -0.083 0.000 0.812 178 A HN 0.518 nan 8.150 nan 0.000 0.446 179 S N -0.832 114.865 115.700 -0.004 0.000 2.381 179 S HA -0.269 4.200 4.470 -0.002 0.000 0.230 179 S C 1.888 176.556 174.600 0.113 0.000 1.052 179 S CA 1.849 60.081 58.200 0.053 0.000 1.068 179 S CB -0.580 62.622 63.200 0.003 0.000 0.918 179 S HN 0.762 nan 8.310 nan 0.000 0.448 180 C N -0.590 118.706 119.300 -0.007 0.000 2.520 180 C HA 0.199 4.658 4.460 -0.002 0.000 0.291 180 C C 2.345 177.306 174.990 -0.048 0.000 1.364 180 C CA -0.180 58.789 59.018 -0.081 0.000 1.781 180 C CB -1.057 26.488 27.740 -0.326 0.000 2.171 180 C HN 0.619 nan 8.230 nan 0.000 0.516 181 H N 0.225 119.384 119.070 0.148 0.000 2.525 181 H HA 0.044 4.599 4.556 -0.002 0.000 0.275 181 H C 2.010 177.581 175.328 0.405 0.000 0.984 181 H CA 1.042 57.218 56.048 0.213 0.000 1.264 181 H CB 0.163 30.026 29.762 0.169 0.000 1.432 181 H HN 0.637 nan 8.280 nan 0.000 0.549 182 E N 0.719 121.221 120.200 0.504 0.000 2.110 182 E HA -0.041 4.308 4.350 -0.002 0.000 0.193 182 E C 1.687 178.579 176.600 0.487 0.000 0.950 182 E CA 0.046 56.791 56.400 0.576 0.000 0.840 182 E CB 0.500 30.400 29.700 0.334 0.000 0.809 182 E HN 0.308 nan 8.360 nan 0.000 0.465 183 Q N -0.946 118.969 119.800 0.192 0.000 2.187 183 Q HA -0.061 4.278 4.340 -0.002 0.000 0.199 183 Q C 0.463 176.197 176.000 -0.443 0.000 0.957 183 Q CA 1.060 56.772 55.803 -0.150 0.000 0.857 183 Q CB 0.314 28.871 28.738 -0.301 0.000 0.929 183 Q HN 0.360 nan 8.270 nan 0.000 0.453 184 Y N -0.756 119.545 120.300 0.001 0.000 2.707 184 Y HA 0.160 4.709 4.550 -0.002 0.000 0.249 184 Y C -0.232 175.695 175.900 0.046 0.000 1.166 184 Y CA -1.307 56.654 58.100 -0.230 0.000 1.184 184 Y CB 0.383 38.623 38.460 -0.367 0.000 1.240 184 Y HN 0.030 nan 8.280 nan 0.000 0.547 185 F N 0.073 120.160 119.950 0.228 0.000 2.629 185 F HA 0.167 4.693 4.527 -0.002 0.000 0.377 185 F C 0.886 176.898 175.800 0.352 0.000 1.101 185 F CA -0.193 57.907 58.000 0.167 0.000 1.301 185 F CB 0.507 39.543 39.000 0.060 0.000 1.062 185 F HN 0.178 nan 8.300 nan 0.000 0.583 186 D N 0.398 121.015 120.400 0.362 0.000 2.704 186 D HA -0.227 4.412 4.640 -0.002 0.000 0.186 186 D C -0.191 176.317 176.300 0.347 0.000 0.957 186 D CA 1.266 55.543 54.000 0.462 0.000 1.011 186 D CB -1.459 39.483 40.800 0.237 0.000 1.064 186 D HN 0.861 nan 8.370 nan 0.000 0.453 187 H N -1.224 117.962 119.070 0.193 0.000 2.500 187 H HA 0.564 5.119 4.556 -0.002 0.000 0.351 187 H C -0.262 175.113 175.328 0.078 0.000 1.281 187 H CA 0.115 56.269 56.048 0.177 0.000 1.368 187 H CB 0.357 30.225 29.762 0.177 0.000 1.616 187 H HN -0.069 nan 8.280 nan 0.000 0.591 188 Y N 0.054 120.448 120.300 0.157 0.000 2.341 188 Y HA 0.321 4.870 4.550 -0.002 0.000 0.337 188 Y C -0.066 175.861 175.900 0.045 0.000 1.014 188 Y CA -0.426 57.718 58.100 0.074 0.000 1.111 188 Y CB 0.814 39.269 38.460 -0.008 0.000 1.194 188 Y HN 0.324 nan 8.280 nan 0.000 0.462 189 I N 5.278 125.920 120.570 0.120 0.000 2.307 189 I HA 0.249 4.418 4.170 -0.002 0.000 0.289 189 I C 0.491 176.672 176.117 0.106 0.000 1.021 189 I CA -0.344 60.997 61.300 0.068 0.000 1.224 189 I CB 0.874 38.875 38.000 0.003 0.000 1.376 189 I HN 0.740 nan 8.210 nan 0.000 0.470 190 R N 5.205 125.763 120.500 0.096 0.000 3.869 190 R HA -0.338 4.001 4.340 -0.002 0.000 0.424 190 R C 1.260 177.659 176.300 0.165 0.000 0.241 190 R CA 2.207 58.361 56.100 0.089 0.000 1.351 190 R CB -1.429 28.905 30.300 0.056 0.000 0.979 190 R HN 0.716 nan 8.270 nan 0.000 0.572 191 A N 0.193 123.104 122.820 0.151 0.000 2.132 191 A HA 0.141 4.460 4.320 -0.002 0.000 0.213 191 A C -0.301 177.470 177.584 0.311 0.000 1.154 191 A CA 0.938 53.103 52.037 0.213 0.000 0.753 191 A CB -0.182 18.887 19.000 0.115 0.000 0.826 191 A HN 0.480 nan 8.150 nan 0.000 0.469 192 D N 0.507 121.023 120.400 0.194 0.000 2.371 192 D HA 0.114 4.752 4.640 -0.002 0.000 0.256 192 D C -0.300 175.959 176.300 -0.068 0.000 1.193 192 D CA 0.326 54.384 54.000 0.097 0.000 0.881 192 D CB 0.104 40.943 40.800 0.063 0.000 1.143 192 D HN 0.508 nan 8.370 nan 0.000 0.473 193 H N 2.852 121.717 119.070 -0.342 0.000 2.934 193 H HA 0.183 4.738 4.556 -0.002 0.000 0.273 193 H C 0.298 175.466 175.328 -0.267 0.000 1.121 193 H CA -0.871 54.791 56.048 -0.643 0.000 1.451 193 H CB 0.337 29.833 29.762 -0.442 0.000 1.469 193 H HN 0.269 nan 8.280 nan 0.000 0.476 194 L N 5.307 126.521 121.223 -0.016 0.000 2.615 194 L HA -0.093 4.246 4.340 -0.002 0.000 0.271 194 L C 0.898 177.541 176.870 -0.379 0.000 1.183 194 L CA 0.112 54.915 54.840 -0.061 0.000 0.933 194 L CB 0.198 42.275 42.059 0.031 0.000 1.199 194 L HN 0.692 nan 8.230 nan 0.000 0.487 195 S N 2.509 117.876 115.700 -0.555 0.000 2.623 195 S HA 0.189 4.657 4.470 -0.002 0.000 0.278 195 S C 0.530 174.829 174.600 -0.502 0.000 1.148 195 S CA -0.658 56.746 58.200 -1.327 0.000 1.028 195 S CB 0.887 63.593 63.200 -0.824 0.000 1.145 195 S HN 0.651 nan 8.310 nan 0.000 0.523 196 Q N -0.136 119.347 119.800 -0.528 0.000 2.403 196 Q HA 0.274 4.613 4.340 -0.002 0.000 0.203 196 Q C 0.795 176.670 176.000 -0.208 0.000 0.932 196 Q CA 0.269 55.912 55.803 -0.266 0.000 0.945 196 Q CB -0.099 28.334 28.738 -0.509 0.000 1.045 196 Q HN 1.109 nan 8.270 nan 0.000 0.511 197 G N 1.872 110.410 108.800 -0.438 0.000 2.333 197 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.296 197 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.296 197 G C -0.265 174.522 174.900 -0.189 0.000 1.059 197 G CA -0.090 44.624 45.100 -0.642 0.000 1.050 197 G HN 0.159 nan 8.290 nan 0.000 0.508 198 Q N -0.787 118.969 119.800 -0.073 0.000 2.260 198 Q HA 0.540 4.879 4.340 -0.002 0.000 0.242 198 Q C 1.719 177.778 176.000 0.099 0.000 0.932 198 Q CA -0.137 55.674 55.803 0.014 0.000 0.891 198 Q CB 1.199 29.953 28.738 0.027 0.000 1.222 198 Q HN 0.909 nan 8.270 nan 0.000 0.453 199 I N -1.634 118.981 120.570 0.075 0.000 3.974 199 I HA 0.110 4.279 4.170 -0.002 0.000 0.334 199 I C 1.014 177.244 176.117 0.188 0.000 1.437 199 I CA -0.118 61.234 61.300 0.086 0.000 1.113 199 I CB -0.154 37.732 38.000 -0.190 0.000 1.063 199 I HN 0.524 nan 8.210 nan 0.000 0.400 200 N N 1.758 120.544 118.700 0.144 0.000 2.364 200 N HA -0.121 4.618 4.740 -0.002 0.000 0.183 200 N C 1.732 177.316 175.510 0.123 0.000 1.022 200 N CA 1.236 54.351 53.050 0.109 0.000 0.883 200 N CB -0.371 38.154 38.487 0.065 0.000 0.965 200 N HN 0.408 nan 8.380 nan 0.000 0.438 201 G N -1.474 107.432 108.800 0.176 0.000 3.042 201 G HA2 0.128 4.086 3.960 -0.002 0.000 0.212 201 G HA3 0.128 4.086 3.960 -0.002 0.000 0.212 201 G C -0.313 174.612 174.900 0.042 0.000 1.166 201 G CA -0.507 44.648 45.100 0.093 0.000 0.767 201 G HN 0.145 nan 8.290 nan 0.000 0.546 202 F N 0.991 120.937 119.950 -0.006 0.000 2.382 202 F HA 0.401 4.927 4.527 -0.001 0.000 0.331 202 F C -1.794 173.984 175.800 -0.037 0.000 1.121 202 F CA -2.346 55.638 58.000 -0.027 0.000 1.183 202 F CB 1.371 40.337 39.000 -0.057 0.000 1.207 202 F HN -0.134 nan 8.300 nan 0.000 0.555 203 P HA 0.105 nan 4.420 nan 0.000 0.271 203 P C -1.079 176.022 177.300 -0.331 0.000 1.216 203 P CA -0.391 62.680 63.100 -0.047 0.000 0.776 203 P CB 0.647 32.330 31.700 -0.028 0.000 0.881 204 S N 2.683 117.930 115.700 -0.755 0.000 2.525 204 S HA 0.311 4.779 4.470 -0.002 0.000 0.278 204 S C -0.758 173.703 174.600 -0.232 0.000 1.234 204 S CA -0.620 57.239 58.200 -0.568 0.000 1.058 204 S CB 0.162 62.852 63.200 -0.849 0.000 0.983 204 S HN 0.384 nan 8.310 nan 0.000 0.495 205 Y N 3.344 123.540 120.300 -0.172 0.000 2.365 205 Y HA 0.431 4.980 4.550 -0.002 0.000 0.340 205 Y C 0.331 176.192 175.900 -0.065 0.000 1.016 205 Y CA -0.506 57.545 58.100 -0.081 0.000 1.196 205 Y CB 0.592 39.055 38.460 0.005 0.000 1.167 205 Y HN 0.704 nan 8.280 nan 0.000 0.509 206 R N 6.658 126.850 120.500 -0.514 0.000 2.514 206 R HA 0.308 4.647 4.340 -0.002 0.000 0.301 206 R C 0.574 176.658 176.300 -0.360 0.000 0.962 206 R CA -0.690 55.232 56.100 -0.297 0.000 0.882 206 R CB 1.476 31.647 30.300 -0.214 0.000 1.143 206 R HN 0.878 nan 8.270 nan 0.000 0.452 207 L N 2.417 123.574 121.223 -0.110 0.000 2.201 207 L HA -0.138 4.200 4.340 -0.002 0.000 0.212 207 L C 2.437 179.273 176.870 -0.057 0.000 1.105 207 L CA 1.236 56.058 54.840 -0.031 0.000 0.775 207 L CB -0.296 41.794 42.059 0.052 0.000 0.913 207 L HN 0.637 nan 8.230 nan 0.000 0.440 208 K N 1.558 121.917 120.400 -0.069 0.000 2.009 208 K HA -0.207 4.112 4.320 -0.002 0.000 0.210 208 K C 1.461 178.018 176.600 -0.072 0.000 1.049 208 K CA 2.124 58.381 56.287 -0.050 0.000 0.929 208 K CB -0.061 32.418 32.500 -0.035 0.000 0.714 208 K HN 0.575 nan 8.250 nan 0.000 0.440 209 N N -1.065 117.557 118.700 -0.131 0.000 2.187 209 N HA 0.151 4.890 4.740 -0.002 0.000 0.212 209 N C -0.198 175.208 175.510 -0.174 0.000 1.152 209 N CA 0.374 53.348 53.050 -0.127 0.000 0.872 209 N CB 0.829 39.251 38.487 -0.109 0.000 1.025 209 N HN 0.190 nan 8.380 nan 0.000 0.514 210 A N 1.306 123.962 122.820 -0.273 0.000 2.665 210 A HA -0.280 4.039 4.320 -0.002 0.000 0.301 210 A C 0.294 177.753 177.584 -0.209 0.000 1.509 210 A CA 1.423 53.303 52.037 -0.262 0.000 0.789 210 A CB -2.006 17.029 19.000 0.058 0.000 1.024 210 A HN 0.873 nan 8.150 nan 0.000 0.460 211 R N -2.046 118.155 120.500 -0.499 0.000 2.766 211 R HA 0.827 5.166 4.340 -0.002 0.000 0.270 211 R C -0.619 175.460 176.300 -0.368 0.000 1.035 211 R CA -1.276 54.640 56.100 -0.307 0.000 0.911 211 R CB 0.782 30.926 30.300 -0.259 0.000 1.243 211 R HN 0.232 nan 8.270 nan 0.000 0.460 212 L N 1.437 122.462 121.223 -0.330 0.000 2.426 212 L HA 0.270 4.609 4.340 -0.002 0.000 0.271 212 L C -0.191 176.556 176.870 -0.204 0.000 1.169 212 L CA -0.077 54.627 54.840 -0.226 0.000 0.836 212 L CB 0.482 42.387 42.059 -0.256 0.000 1.112 212 L HN 0.574 nan 8.230 nan 0.000 0.465 213 N N 2.196 120.806 118.700 -0.151 0.000 2.399 213 N HA 0.418 5.157 4.740 -0.002 0.000 0.280 213 N C -0.621 174.937 175.510 0.080 0.000 1.008 213 N CA -0.435 52.583 53.050 -0.054 0.000 0.894 213 N CB 2.200 40.662 38.487 -0.042 0.000 1.273 213 N HN 0.638 nan 8.380 nan 0.000 0.486 214 A N 1.651 124.519 122.820 0.079 0.000 2.386 214 A HA 0.181 4.500 4.320 -0.002 0.000 0.248 214 A C 1.584 179.231 177.584 0.106 0.000 1.082 214 A CA -0.389 51.708 52.037 0.099 0.000 0.789 214 A CB 0.403 19.419 19.000 0.026 0.000 1.025 214 A HN 0.497 nan 8.150 nan 0.000 0.490 215 V N 1.327 121.193 119.914 -0.081 0.000 2.278 215 V HA -0.287 3.832 4.120 -0.002 0.000 0.251 215 V C 2.186 177.829 176.094 -0.752 0.000 1.062 215 V CA 2.699 64.591 62.300 -0.679 0.000 1.038 215 V CB -1.224 30.187 31.823 -0.685 0.000 0.646 215 V HN 0.972 nan 8.190 nan 0.000 0.447 216 H N -1.064 117.711 119.070 -0.491 0.000 2.524 216 H HA -0.054 4.501 4.556 -0.002 0.000 0.282 216 H C 1.997 177.214 175.328 -0.186 0.000 1.016 216 H CA 1.187 57.005 56.048 -0.383 0.000 1.270 216 H CB -0.323 29.460 29.762 0.034 0.000 1.394 216 H HN 0.466 nan 8.280 nan 0.000 0.568 217 D N 0.325 120.743 120.400 0.029 0.000 2.091 217 D HA -0.110 4.529 4.640 -0.002 0.000 0.199 217 D C 2.338 178.662 176.300 0.040 0.000 0.980 217 D CA 0.713 54.754 54.000 0.067 0.000 0.831 217 D CB 0.211 41.056 40.800 0.075 0.000 0.987 217 D HN 0.025 nan 8.370 nan 0.000 0.460 218 R N -0.154 120.356 120.500 0.017 0.000 2.094 218 R HA -0.099 4.239 4.340 -0.002 0.000 0.239 218 R C 2.580 178.946 176.300 0.110 0.000 1.137 218 R CA 1.478 57.623 56.100 0.074 0.000 0.943 218 R CB -1.171 29.183 30.300 0.089 0.000 0.850 218 R HN 0.309 nan 8.270 nan 0.000 0.433 219 F N -0.268 119.504 119.950 -0.297 0.000 2.126 219 F HA -0.258 4.268 4.527 -0.002 0.000 0.299 219 F C 2.656 178.289 175.800 -0.278 0.000 1.096 219 F CA 0.982 58.676 58.000 -0.509 0.000 1.255 219 F CB -0.248 37.977 39.000 -1.292 0.000 0.997 219 F HN 0.153 nan 8.300 nan 0.000 0.479 220 R N 1.069 121.610 120.500 0.068 0.000 2.070 220 R HA -0.073 4.266 4.340 -0.002 0.000 0.233 220 R C 1.533 177.923 176.300 0.149 0.000 1.137 220 R CA 1.039 57.307 56.100 0.279 0.000 0.945 220 R CB -0.852 29.605 30.300 0.263 0.000 0.845 220 R HN 0.257 nan 8.270 nan 0.000 0.430 224 R N 1.983 122.480 120.500 -0.005 0.000 2.113 224 R HA -0.234 4.104 4.340 -0.002 0.000 0.244 224 R C 0.728 177.027 176.300 -0.002 0.000 1.142 224 R CA 2.617 58.712 56.100 -0.008 0.000 0.953 224 R CB -0.188 30.119 30.300 0.012 0.000 0.860 224 R HN 0.302 nan 8.270 nan 0.000 0.438 225 D N -0.324 120.082 120.400 0.011 0.000 2.352 225 D HA -0.044 4.595 4.640 -0.002 0.000 0.232 225 D C 1.122 177.424 176.300 0.002 0.000 1.055 225 D CA 1.069 55.074 54.000 0.008 0.000 0.891 225 D CB 0.389 41.199 40.800 0.017 0.000 0.897 225 D HN 0.474 nan 8.370 nan 0.000 0.529 226 T N -2.443 112.113 114.554 0.004 0.000 3.107 226 T HA 0.104 4.453 4.350 -0.002 0.000 0.249 226 T C 0.824 175.524 174.700 0.000 0.000 1.096 226 T CA -0.409 61.694 62.100 0.005 0.000 1.012 226 T CB 0.047 68.933 68.868 0.029 0.000 0.977 226 T HN 0.030 nan 8.240 nan 0.000 0.527 227 R N 0.094 120.590 120.500 -0.006 0.000 3.322 227 R HA -0.094 4.245 4.340 -0.002 0.000 0.266 227 R C 0.413 176.702 176.300 -0.018 0.000 1.072 227 R CA 0.235 56.328 56.100 -0.012 0.000 0.715 227 R CB -2.006 28.287 30.300 -0.010 0.000 1.199 227 R HN 0.679 nan 8.270 nan 0.000 0.421 228 G N -0.775 108.007 108.800 -0.030 0.000 2.788 228 G HA2 0.630 4.589 3.960 -0.002 0.000 0.293 228 G HA3 0.630 4.589 3.960 -0.002 0.000 0.293 228 G C -0.540 174.293 174.900 -0.113 0.000 1.305 228 G CA -0.609 44.455 45.100 -0.059 0.000 1.005 228 G HN 0.033 nan 8.290 nan 0.000 0.496 229 V N 2.870 122.671 119.914 -0.189 0.000 2.348 229 V HA 0.314 4.432 4.120 -0.002 0.000 0.270 229 V C -1.630 174.220 176.094 -0.407 0.000 1.037 229 V CA -1.189 60.968 62.300 -0.240 0.000 0.872 229 V CB 0.990 32.681 31.823 -0.220 0.000 1.002 229 V HN 0.616 nan 8.190 nan 0.000 0.464 230 P HA 0.185 nan 4.420 nan 0.000 0.270 230 P C -0.375 176.615 177.300 -0.517 0.000 1.223 230 P CA -0.195 62.729 63.100 -0.292 0.000 0.785 230 P CB 0.651 32.356 31.700 0.009 0.000 0.923 231 F N 0.108 119.677 119.950 -0.635 0.000 2.403 231 F HA 0.334 4.861 4.527 -0.001 0.000 0.320 231 F C 1.512 176.874 175.800 -0.730 0.000 1.176 231 F CA -0.528 56.957 58.000 -0.858 0.000 1.206 231 F CB 0.202 38.426 39.000 -1.293 0.000 1.235 231 F HN 0.301 nan 8.300 nan 0.000 0.565 232 A N 1.041 123.709 122.820 -0.253 0.000 2.462 232 A HA 0.427 4.745 4.320 -0.002 0.000 0.243 232 A C -0.242 177.317 177.584 -0.042 0.000 1.076 232 A CA -0.711 51.260 52.037 -0.111 0.000 0.773 232 A CB -0.083 18.875 19.000 -0.070 0.000 1.010 232 A HN 0.780 nan 8.150 nan 0.000 0.493 233 V N 1.456 121.446 119.914 0.127 0.000 2.599 233 V HA 0.485 4.603 4.120 -0.002 0.000 0.300 233 V C 1.215 177.206 176.094 -0.172 0.000 1.034 233 V CA 0.349 62.761 62.300 0.186 0.000 1.115 233 V CB -0.070 31.858 31.823 0.175 0.000 0.934 233 V HN 2.560 nan 8.190 nan 0.000 0.485 234 G N 2.889 111.531 108.800 -0.263 0.000 2.179 234 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.260 234 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.260 234 G C 0.355 175.210 174.900 -0.075 0.000 0.977 234 G CA 0.536 45.322 45.100 -0.522 0.000 0.641 234 G HN 2.051 nan 8.290 nan 0.000 0.533 235 S N 0.169 115.852 115.700 -0.029 0.000 2.585 235 S HA 0.566 5.035 4.470 -0.002 0.000 0.273 235 S C -0.681 173.900 174.600 -0.031 0.000 1.339 235 S CA -0.475 57.681 58.200 -0.072 0.000 1.028 235 S CB 1.955 65.043 63.200 -0.187 0.000 0.906 235 S HN -0.000 nan 8.310 nan 0.000 0.528 236 P HA -0.120 nan 4.420 nan 0.000 0.217 236 P C 1.001 178.242 177.300 -0.098 0.000 1.148 236 P CA 1.326 64.402 63.100 -0.039 0.000 0.828 236 P CB 0.009 31.675 31.700 -0.056 0.000 0.783 237 E N -1.250 118.781 120.200 -0.281 0.000 2.051 237 E HA -0.130 4.218 4.350 -0.002 0.000 0.192 237 E C 1.889 178.394 176.600 -0.158 0.000 0.991 237 E CA 1.181 57.295 56.400 -0.477 0.000 0.799 237 E CB -0.909 28.002 29.700 -1.315 0.000 0.748 237 E HN 0.322 nan 8.360 nan 0.000 0.449 238 F N -0.091 119.719 119.950 -0.234 0.000 2.259 238 F HA -0.152 4.374 4.527 -0.002 0.000 0.298 238 F C 2.079 177.865 175.800 -0.023 0.000 1.088 238 F CA -0.018 57.837 58.000 -0.241 0.000 1.358 238 F CB 0.126 38.715 39.000 -0.686 0.000 1.040 238 F HN -0.066 nan 8.300 nan 0.000 0.505 239 V N 0.139 120.242 119.914 0.315 0.000 2.343 239 V HA -0.332 3.787 4.120 -0.002 0.000 0.247 239 V C 2.499 178.751 176.094 0.263 0.000 1.051 239 V CA 1.877 64.389 62.300 0.353 0.000 1.036 239 V CB -1.128 30.850 31.823 0.258 0.000 0.654 239 V HN 0.354 nan 8.190 nan 0.000 0.451 240 A N -0.334 122.587 122.820 0.169 0.000 1.898 240 A HA -0.142 4.177 4.320 -0.002 0.000 0.216 240 A C 2.140 179.816 177.584 0.154 0.000 1.181 240 A CA 1.818 53.931 52.037 0.128 0.000 0.620 240 A CB -0.537 18.482 19.000 0.031 0.000 0.819 240 A HN 0.434 nan 8.150 nan 0.000 0.442 241 L N 0.188 121.507 121.223 0.159 0.000 2.046 241 L HA -0.139 4.200 4.340 -0.002 0.000 0.208 241 L C 2.259 179.302 176.870 0.289 0.000 1.077 241 L CA 2.591 57.523 54.840 0.154 0.000 0.747 241 L CB -0.578 41.477 42.059 -0.006 0.000 0.896 241 L HN 0.612 nan 8.230 nan 0.000 0.432 242 E N -0.912 119.563 120.200 0.458 0.000 2.077 242 E HA -0.263 4.086 4.350 -0.002 0.000 0.193 242 E C 2.180 178.951 176.600 0.285 0.000 0.989 242 E CA 1.382 58.058 56.400 0.460 0.000 0.800 242 E CB -0.199 29.755 29.700 0.424 0.000 0.746 242 E HN 0.439 nan 8.360 nan 0.000 0.452 243 L N 0.323 121.707 121.223 0.269 0.000 2.017 243 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 243 L C 2.194 179.225 176.870 0.267 0.000 1.073 243 L CA 1.864 56.855 54.840 0.253 0.000 0.745 243 L CB -0.930 41.290 42.059 0.269 0.000 0.894 243 L HN 0.251 nan 8.230 nan 0.000 0.432 244 Y N -0.625 119.733 120.300 0.097 0.000 2.133 244 Y HA -0.179 4.369 4.550 -0.002 0.000 0.287 244 Y C 2.333 178.234 175.900 0.002 0.000 1.134 244 Y CA 2.183 60.240 58.100 -0.071 0.000 1.133 244 Y CB -0.619 37.626 38.460 -0.358 0.000 0.987 244 Y HN -0.001 nan 8.280 nan 0.000 0.502 245 V N 0.836 120.686 119.914 -0.108 0.000 2.332 245 V HA -0.357 3.762 4.120 -0.002 0.000 0.248 245 V C 2.726 178.774 176.094 -0.076 0.000 1.055 245 V CA 1.829 64.046 62.300 -0.140 0.000 1.038 245 V CB -1.762 30.142 31.823 0.135 0.000 0.651 245 V HN 0.584 nan 8.190 nan 0.000 0.450 246 A N 0.842 123.683 122.820 0.034 0.000 1.917 246 A HA -0.279 4.040 4.320 -0.002 0.000 0.219 246 A C 2.555 180.162 177.584 0.037 0.000 1.182 246 A CA 2.618 54.686 52.037 0.052 0.000 0.633 246 A CB -0.902 18.156 19.000 0.097 0.000 0.819 246 A HN 0.725 nan 8.150 nan 0.000 0.448 247 S N -0.485 115.238 115.700 0.039 0.000 2.474 247 S HA -0.123 4.346 4.470 -0.002 0.000 0.235 247 S C 1.822 176.521 174.600 0.166 0.000 0.997 247 S CA 1.059 59.328 58.200 0.116 0.000 0.949 247 S CB -0.437 62.894 63.200 0.217 0.000 0.766 247 S HN 0.622 nan 8.310 nan 0.000 0.517 248 R N 0.411 120.885 120.500 -0.044 0.000 2.235 248 R HA 0.108 4.447 4.340 -0.002 0.000 0.213 248 R C 1.843 178.145 176.300 0.002 0.000 1.059 248 R CA 0.886 56.958 56.100 -0.048 0.000 0.997 248 R CB -0.302 29.854 30.300 -0.239 0.000 0.884 248 R HN 0.560 nan 8.270 nan 0.000 0.462 249 G N 0.008 108.815 108.800 0.011 0.000 3.651 249 G HA2 -0.011 3.948 3.960 -0.002 0.000 0.279 249 G HA3 -0.011 3.948 3.960 -0.002 0.000 0.279 249 G C -0.280 174.636 174.900 0.026 0.000 1.024 249 G CA -0.493 44.615 45.100 0.014 0.000 0.813 249 G HN 0.061 nan 8.290 nan 0.000 0.518 250 N N 1.521 120.248 118.700 0.046 0.000 2.386 250 N HA 0.312 5.050 4.740 -0.002 0.000 0.273 250 N C 1.354 176.877 175.510 0.021 0.000 1.331 250 N CA 1.478 54.552 53.050 0.040 0.000 0.891 250 N CB 0.946 39.472 38.487 0.064 0.000 1.139 250 N HN 0.426 nan 8.380 nan 0.000 0.487 251 G N 1.469 110.275 108.800 0.010 0.000 2.428 251 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.199 251 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.199 251 G C 0.104 175.001 174.900 -0.004 0.000 1.005 251 G CA -0.543 44.558 45.100 0.001 0.000 0.671 251 G HN 0.444 nan 8.290 nan 0.000 0.485 252 L N 2.345 123.567 121.223 -0.001 0.000 2.439 252 L HA 0.489 4.827 4.340 -0.002 0.000 0.269 252 L C 1.012 177.875 176.870 -0.011 0.000 1.179 252 L CA -0.355 54.482 54.840 -0.005 0.000 0.828 252 L CB 1.110 43.173 42.059 0.007 0.000 1.106 252 L HN 0.203 nan 8.230 nan 0.000 0.467 253 S N 0.927 116.612 115.700 -0.025 0.000 2.585 253 S HA 0.163 4.632 4.470 -0.002 0.000 0.273 253 S C -0.025 174.560 174.600 -0.025 0.000 1.339 253 S CA -0.830 57.349 58.200 -0.035 0.000 1.028 253 S CB 1.318 64.484 63.200 -0.057 0.000 0.906 253 S HN 0.294 nan 8.310 nan 0.000 0.528 254 V N 2.367 122.265 119.914 -0.028 0.000 2.585 254 V HA 0.042 4.161 4.120 -0.002 0.000 0.296 254 V C 1.087 177.162 176.094 -0.031 0.000 1.035 254 V CA 0.775 63.063 62.300 -0.020 0.000 1.084 254 V CB 0.586 32.390 31.823 -0.031 0.000 0.953 254 V HN 0.973 nan 8.190 nan 0.000 0.483 255 E N 2.424 122.614 120.200 -0.016 0.000 2.541 255 E HA 0.199 4.548 4.350 -0.002 0.000 0.219 255 E C 1.114 177.701 176.600 -0.021 0.000 0.922 255 E CA 0.047 56.428 56.400 -0.032 0.000 1.095 255 E CB 0.936 30.622 29.700 -0.024 0.000 1.112 255 E HN 0.863 nan 8.360 nan 0.000 0.516 256 G N 3.572 112.369 108.800 -0.006 0.000 2.432 256 G HA2 0.105 4.064 3.960 -0.002 0.000 0.239 256 G HA3 0.105 4.064 3.960 -0.002 0.000 0.239 256 G C -2.463 172.423 174.900 -0.023 0.000 1.291 256 G CA -0.747 44.347 45.100 -0.010 0.000 0.863 256 G HN -0.073 nan 8.290 nan 0.000 0.560 257 P HA 0.197 nan 4.420 nan 0.000 0.287 257 P C 0.064 177.358 177.300 -0.011 0.000 1.281 257 P CA -0.340 62.749 63.100 -0.018 0.000 0.781 257 P CB 1.443 33.149 31.700 0.010 0.000 0.903 258 S N 2.297 117.980 115.700 -0.029 0.000 2.693 258 S HA 0.545 5.014 4.470 -0.002 0.000 0.276 258 S C -0.063 174.571 174.600 0.057 0.000 1.192 258 S CA -0.712 57.495 58.200 0.012 0.000 0.994 258 S CB 0.790 63.994 63.200 0.007 0.000 1.012 258 S HN 0.222 nan 8.310 nan 0.000 0.550 259 V N 2.365 122.352 119.914 0.123 0.000 2.417 259 V HA 0.632 4.751 4.120 -0.002 0.000 0.291 259 V C -0.034 176.142 176.094 0.136 0.000 1.024 259 V CA -0.682 61.719 62.300 0.168 0.000 0.861 259 V CB 1.067 32.998 31.823 0.181 0.000 0.985 259 V HN 0.825 nan 8.190 nan 0.000 0.436 260 R N 2.655 123.209 120.500 0.089 0.000 2.869 260 R HA 0.488 4.827 4.340 -0.002 0.000 0.263 260 R C -0.358 175.966 176.300 0.040 0.000 1.066 260 R CA -0.904 55.227 56.100 0.053 0.000 0.960 260 R CB 1.401 31.706 30.300 0.008 0.000 1.221 260 R HN 0.830 nan 8.270 nan 0.000 0.474 261 N N 0.000 118.723 118.700 0.038 0.000 1.763 261 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 261 N CA 0.000 53.068 53.050 0.031 0.000 0.885 261 N CB 0.000 38.515 38.487 0.047 0.000 1.341 261 N HN 0.000 nan 8.380 nan 0.000 0.667