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 3lcx_1_A DATA FIRST_RESID 4 DATA SEQUENCE NLRGVMAALL TPFDQQQALD KASLRRLVQF NIQQGIDGLY VGGSTGEAFV DATA SEQUENCE QSLSERAQVL EIVAEEAKGK IKLIAHVGCV STAESQQLAA SAKRHGFDAV DATA SEQUENCE SAVTPFYYPF SLEEHCDHYR AIIDSADGLP MVVYNIPALS GVKLTLGQIY DATA SEQUENCE TLVTLPGVGA LKQTSGDLYQ MEQIRREHPD LVLYNGYDEI FASGLLAGAD DATA SEQUENCE GGIGSTYNIM GWRYQGIVKA LKEGDIQTAQ KLQTECNKVI DLLIKTGIFR DATA SEQUENCE GLKTVLHYMD VISVPLCRKP FGPVDEKCLP ELKALAQQLM Q 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.548 175.510 0.064 0.000 1.280 4 N CA 0.000 53.074 53.050 0.040 0.000 0.885 4 N CB 0.000 38.508 38.487 0.034 0.000 1.341 5 L N 0.662 121.928 121.223 0.073 0.000 2.664 5 L HA 0.319 4.659 4.340 0.000 0.000 0.233 5 L C 1.075 178.038 176.870 0.155 0.000 1.113 5 L CA -0.265 54.657 54.840 0.137 0.000 0.896 5 L CB 0.290 42.441 42.059 0.153 0.000 1.163 5 L HN 0.093 nan 8.230 nan 0.000 0.497 6 R N 0.902 121.434 120.500 0.053 0.000 2.643 6 R HA 0.426 4.766 4.340 0.000 0.000 0.270 6 R C 0.040 176.415 176.300 0.124 0.000 1.061 6 R CA 0.982 57.089 56.100 0.012 0.000 1.107 6 R CB 0.652 30.942 30.300 -0.017 0.000 0.999 6 R HN 0.136 nan 8.270 nan 0.000 0.460 7 G N 0.874 109.781 108.800 0.179 0.000 2.357 7 G HA2 0.034 3.994 3.960 0.000 0.000 0.289 7 G HA3 0.034 3.994 3.960 0.000 0.000 0.289 7 G C -1.798 173.276 174.900 0.291 0.000 1.302 7 G CA -0.593 44.632 45.100 0.209 0.000 0.936 7 G HN 0.522 nan 8.290 nan 0.000 0.513 8 V N 2.099 122.147 119.914 0.223 0.000 2.334 8 V HA 0.639 4.759 4.120 0.000 0.000 0.281 8 V C 0.021 176.239 176.094 0.207 0.000 1.016 8 V CA -0.450 61.987 62.300 0.229 0.000 0.832 8 V CB 1.111 32.976 31.823 0.069 0.000 0.999 8 V HN 0.638 nan 8.190 nan 0.000 0.439 9 M N 4.144 123.876 119.600 0.219 0.000 2.311 9 M HA 0.661 5.141 4.480 0.000 0.000 0.325 9 M C -0.044 176.287 176.300 0.051 0.000 1.061 9 M CA -0.648 54.710 55.300 0.097 0.000 0.957 9 M CB 1.651 34.225 32.600 -0.044 0.000 1.646 9 M HN 0.535 nan 8.290 nan 0.000 0.434 10 A N 2.433 125.296 122.820 0.071 0.000 2.409 10 A HA 0.672 4.992 4.320 0.000 0.000 0.262 10 A C 0.423 177.934 177.584 -0.122 0.000 1.113 10 A CA -0.486 51.534 52.037 -0.028 0.000 0.790 10 A CB 0.143 19.183 19.000 0.068 0.000 1.046 10 A HN 0.959 nan 8.150 nan 0.000 0.496 11 A N 3.023 125.689 122.820 -0.255 0.000 2.410 11 A HA 0.469 4.789 4.320 0.000 0.000 0.292 11 A C 0.067 177.580 177.584 -0.120 0.000 1.232 11 A CA -0.314 51.629 52.037 -0.157 0.000 0.893 11 A CB -0.497 18.351 19.000 -0.254 0.000 1.131 11 A HN 1.027 nan 8.150 nan 0.000 0.530 12 L N 3.843 125.021 121.223 -0.075 0.000 2.455 12 L HA 0.155 4.495 4.340 0.000 0.000 0.272 12 L C -0.021 176.747 176.870 -0.169 0.000 1.174 12 L CA 0.144 54.928 54.840 -0.093 0.000 0.869 12 L CB 0.230 42.251 42.059 -0.063 0.000 1.130 12 L HN 0.518 nan 8.230 nan 0.000 0.474 13 L N 3.844 124.961 121.223 -0.178 0.000 2.439 13 L HA 0.383 4.723 4.340 0.000 0.000 0.259 13 L C 0.343 177.046 176.870 -0.278 0.000 1.129 13 L CA -0.117 54.566 54.840 -0.261 0.000 0.803 13 L CB 1.002 42.929 42.059 -0.220 0.000 1.161 13 L HN 0.585 nan 8.230 nan 0.000 0.462 14 T N 2.669 116.985 114.554 -0.396 0.000 2.893 14 T HA 0.361 4.711 4.350 0.000 0.000 0.324 14 T C -2.440 171.694 174.700 -0.942 0.000 1.082 14 T CA -1.169 60.592 62.100 -0.566 0.000 0.983 14 T CB 1.375 69.899 68.868 -0.574 0.000 1.005 14 T HN 0.277 nan 8.240 nan 0.000 0.475 15 P HA 0.360 nan 4.420 nan 0.000 0.271 15 P C -0.856 176.075 177.300 -0.615 0.000 1.216 15 P CA -0.255 62.542 63.100 -0.505 0.000 0.771 15 P CB 0.320 31.871 31.700 -0.248 0.000 0.864 16 F N 1.046 120.972 119.950 -0.040 0.000 2.598 16 F HA 0.382 4.909 4.527 0.000 0.000 0.327 16 F C 0.943 176.727 175.800 -0.027 0.000 1.057 16 F CA -0.634 57.349 58.000 -0.028 0.000 0.957 16 F CB 0.709 39.697 39.000 -0.021 0.000 1.278 16 F HN 0.261 nan 8.300 nan 0.000 0.484 17 D N -0.645 119.873 120.400 0.197 0.000 2.511 17 D HA 0.139 4.779 4.640 0.000 0.000 0.276 17 D C 0.629 176.976 176.300 0.077 0.000 1.220 17 D CA -0.355 53.702 54.000 0.096 0.000 1.077 17 D CB 0.330 41.169 40.800 0.066 0.000 1.126 17 D HN 0.301 nan 8.370 nan 0.000 0.583 18 Q N -1.287 118.537 119.800 0.040 0.000 2.364 18 Q HA -0.095 4.245 4.340 0.000 0.000 0.207 18 Q C 0.791 176.801 176.000 0.017 0.000 0.970 18 Q CA 1.132 56.949 55.803 0.023 0.000 0.888 18 Q CB -0.092 28.653 28.738 0.013 0.000 0.951 18 Q HN 0.484 nan 8.270 nan 0.000 0.469 19 Q N -0.234 119.578 119.800 0.020 0.000 2.201 19 Q HA 0.118 4.458 4.340 0.000 0.000 0.217 19 Q C -0.236 175.755 176.000 -0.015 0.000 0.860 19 Q CA -0.027 55.778 55.803 0.004 0.000 0.984 19 Q CB 0.560 29.302 28.738 0.007 0.000 1.095 19 Q HN 0.188 nan 8.270 nan 0.000 0.477 20 Q N -2.429 117.361 119.800 -0.016 0.000 2.416 20 Q HA -0.242 4.098 4.340 0.000 0.000 0.235 20 Q C -0.295 175.647 176.000 -0.097 0.000 0.773 20 Q CA 0.845 56.575 55.803 -0.121 0.000 1.286 20 Q CB -1.926 26.690 28.738 -0.202 0.000 1.556 20 Q HN 0.433 nan 8.270 nan 0.000 0.650 21 A N 0.754 123.609 122.820 0.059 0.000 2.293 21 A HA 0.577 4.897 4.320 0.000 0.000 0.302 21 A C 0.156 177.912 177.584 0.288 0.000 1.119 21 A CA -0.478 51.633 52.037 0.123 0.000 0.823 21 A CB 0.569 19.612 19.000 0.070 0.000 1.097 21 A HN 0.274 nan 8.150 nan 0.000 0.491 22 L N 0.921 122.317 121.223 0.289 0.000 2.559 22 L HA 0.090 4.430 4.340 0.000 0.000 0.282 22 L C -0.123 176.798 176.870 0.084 0.000 1.232 22 L CA 0.643 55.605 54.840 0.203 0.000 0.885 22 L CB 0.183 42.306 42.059 0.106 0.000 1.131 22 L HN 0.643 nan 8.230 nan 0.000 0.498 23 D N 3.951 124.357 120.400 0.010 0.000 2.493 23 D HA 0.159 4.799 4.640 0.000 0.000 0.235 23 D C 0.737 177.013 176.300 -0.041 0.000 1.117 23 D CA -0.228 53.767 54.000 -0.010 0.000 0.930 23 D CB 0.650 41.436 40.800 -0.022 0.000 1.010 23 D HN 0.635 nan 8.370 nan 0.000 0.514 24 K N 1.627 122.013 120.400 -0.023 0.000 2.057 24 K HA -0.128 4.192 4.320 0.000 0.000 0.207 24 K C 1.853 178.435 176.600 -0.031 0.000 1.049 24 K CA 1.333 57.602 56.287 -0.030 0.000 0.931 24 K CB 0.072 32.561 32.500 -0.018 0.000 0.714 24 K HN 0.354 nan 8.250 nan 0.000 0.440 25 A N 1.158 123.965 122.820 -0.022 0.000 1.933 25 A HA -0.134 4.186 4.320 0.000 0.000 0.218 25 A C 2.187 179.755 177.584 -0.028 0.000 1.175 25 A CA 1.766 53.791 52.037 -0.020 0.000 0.628 25 A CB -0.434 18.559 19.000 -0.012 0.000 0.814 25 A HN 0.177 nan 8.150 nan 0.000 0.444 26 S N -0.496 115.181 115.700 -0.038 0.000 2.406 26 S HA 0.013 4.483 4.470 0.000 0.000 0.228 26 S C 1.796 176.357 174.600 -0.064 0.000 1.020 26 S CA 0.766 58.935 58.200 -0.051 0.000 0.965 26 S CB -0.290 62.875 63.200 -0.059 0.000 0.798 26 S HN 0.527 nan 8.310 nan 0.000 0.488 27 L N 1.626 122.804 121.223 -0.074 0.000 2.046 27 L HA -0.107 4.234 4.340 0.000 0.000 0.208 27 L C 2.464 179.308 176.870 -0.044 0.000 1.077 27 L CA 1.498 56.290 54.840 -0.081 0.000 0.747 27 L CB -0.277 41.726 42.059 -0.093 0.000 0.896 27 L HN 0.293 nan 8.230 nan 0.000 0.432 28 R N -0.527 119.953 120.500 -0.033 0.000 2.073 28 R HA -0.174 4.166 4.340 0.000 0.000 0.234 28 R C 2.300 178.602 176.300 0.002 0.000 1.134 28 R CA 1.383 57.473 56.100 -0.016 0.000 0.952 28 R CB -0.325 29.965 30.300 -0.016 0.000 0.850 28 R HN 0.373 nan 8.270 nan 0.000 0.433 29 R N 0.502 121.001 120.500 -0.002 0.000 2.103 29 R HA -0.168 4.172 4.340 0.000 0.000 0.242 29 R C 2.304 178.640 176.300 0.060 0.000 1.142 29 R CA 1.373 57.483 56.100 0.016 0.000 0.960 29 R CB -0.488 29.799 30.300 -0.022 0.000 0.858 29 R HN 0.117 nan 8.270 nan 0.000 0.439 30 L N 0.461 121.705 121.223 0.034 0.000 2.093 30 L HA -0.114 4.226 4.340 0.000 0.000 0.208 30 L C 1.976 178.923 176.870 0.128 0.000 1.085 30 L CA 1.480 56.375 54.840 0.091 0.000 0.755 30 L CB -0.235 41.834 42.059 0.016 0.000 0.904 30 L HN -0.072 nan 8.230 nan 0.000 0.435 31 V N -0.401 119.549 119.914 0.060 0.000 2.261 31 V HA -0.289 3.831 4.120 0.000 0.000 0.246 31 V C 2.689 178.821 176.094 0.064 0.000 1.047 31 V CA 1.796 64.122 62.300 0.044 0.000 1.015 31 V CB -0.672 31.155 31.823 0.007 0.000 0.642 31 V HN 0.500 nan 8.190 nan 0.000 0.446 32 Q N -0.976 118.866 119.800 0.069 0.000 2.135 32 Q HA -0.223 4.117 4.340 0.000 0.000 0.204 32 Q C 2.072 178.146 176.000 0.123 0.000 0.981 32 Q CA 1.864 57.710 55.803 0.073 0.000 0.856 32 Q CB -0.709 28.067 28.738 0.064 0.000 0.902 32 Q HN 0.659 nan 8.270 nan 0.000 0.425 33 F N 2.314 122.270 119.950 0.009 0.000 2.095 33 F HA -0.191 4.337 4.527 0.000 0.000 0.298 33 F C 1.869 177.698 175.800 0.048 0.000 1.104 33 F CA 1.299 59.315 58.000 0.027 0.000 1.232 33 F CB -0.366 38.653 39.000 0.031 0.000 0.987 33 F HN 0.100 nan 8.300 nan 0.000 0.475 34 N N 0.820 119.532 118.700 0.019 0.000 2.120 34 N HA -0.192 4.548 4.740 0.000 0.000 0.188 34 N C 2.130 177.599 175.510 -0.069 0.000 1.024 34 N CA 1.928 54.941 53.050 -0.061 0.000 0.852 34 N CB -0.413 38.097 38.487 0.039 0.000 1.003 34 N HN 0.364 nan 8.380 nan 0.000 0.424 35 I N 1.761 122.313 120.570 -0.029 0.000 2.163 35 I HA -0.285 3.885 4.170 0.000 0.000 0.243 35 I C 2.231 178.317 176.117 -0.051 0.000 1.085 35 I CA 1.180 62.464 61.300 -0.026 0.000 1.347 35 I CB -0.274 37.719 38.000 -0.012 0.000 1.044 35 I HN 0.146 nan 8.210 nan 0.000 0.408 36 Q N 0.207 119.964 119.800 -0.072 0.000 2.297 36 Q HA -0.249 4.092 4.340 0.000 0.000 0.208 36 Q C 1.902 177.815 176.000 -0.146 0.000 0.981 36 Q CA 1.119 56.865 55.803 -0.095 0.000 0.876 36 Q CB -0.147 28.543 28.738 -0.079 0.000 0.921 36 Q HN 0.618 nan 8.270 nan 0.000 0.446 37 Q N -0.770 118.920 119.800 -0.183 0.000 2.451 37 Q HA 0.053 4.393 4.340 0.000 0.000 0.206 37 Q C 0.672 176.658 176.000 -0.023 0.000 0.947 37 Q CA 0.413 56.146 55.803 -0.118 0.000 0.937 37 Q CB 0.557 29.244 28.738 -0.086 0.000 1.025 37 Q HN 0.522 nan 8.270 nan 0.000 0.511 38 G N 1.786 110.567 108.800 -0.032 0.000 2.182 38 G HA2 -0.269 3.691 3.960 0.000 0.000 0.248 38 G HA3 -0.269 3.691 3.960 0.000 0.000 0.248 38 G C -0.104 174.805 174.900 0.015 0.000 1.042 38 G CA -0.156 44.942 45.100 -0.004 0.000 0.775 38 G HN 0.303 nan 8.290 nan 0.000 0.501 39 I N 0.540 121.118 120.570 0.013 0.000 2.696 39 I HA 0.301 4.471 4.170 0.000 0.000 0.284 39 I C 1.233 177.373 176.117 0.038 0.000 1.129 39 I CA -0.398 60.922 61.300 0.033 0.000 1.410 39 I CB 0.691 38.715 38.000 0.041 0.000 1.399 39 I HN 0.146 nan 8.210 nan 0.000 0.579 40 D N 4.777 125.212 120.400 0.059 0.000 2.269 40 D HA 0.141 4.781 4.640 0.000 0.000 0.208 40 D C 0.635 176.968 176.300 0.056 0.000 0.963 40 D CA 1.089 55.126 54.000 0.062 0.000 0.864 40 D CB 0.186 41.040 40.800 0.090 0.000 0.936 40 D HN 0.688 nan 8.370 nan 0.000 0.505 41 G N -0.880 107.954 108.800 0.057 0.000 2.340 41 G HA2 0.478 4.438 3.960 0.000 0.000 0.299 41 G HA3 0.478 4.438 3.960 0.000 0.000 0.299 41 G C -1.971 172.956 174.900 0.043 0.000 1.291 41 G CA -0.849 44.276 45.100 0.042 0.000 0.841 41 G HN 0.037 nan 8.290 nan 0.000 0.500 42 L N -0.349 120.899 121.223 0.040 0.000 2.388 42 L HA 0.562 4.902 4.340 0.000 0.000 0.264 42 L C -1.466 175.460 176.870 0.092 0.000 0.998 42 L CA -1.001 53.868 54.840 0.049 0.000 0.817 42 L CB 2.705 44.785 42.059 0.034 0.000 1.338 42 L HN 0.630 nan 8.230 nan 0.000 0.414 43 Y N 3.011 123.256 120.300 -0.093 0.000 2.402 43 Y HA 0.567 5.117 4.550 0.000 0.000 0.332 43 Y C -0.632 175.219 175.900 -0.082 0.000 0.960 43 Y CA -0.779 57.250 58.100 -0.118 0.000 1.228 43 Y CB 1.477 39.782 38.460 -0.258 0.000 1.120 43 Y HN 0.284 nan 8.280 nan 0.000 0.491 44 V N 5.324 125.116 119.914 -0.203 0.000 2.547 44 V HA 0.835 4.955 4.120 0.000 0.000 0.299 44 V C 0.463 176.393 176.094 -0.273 0.000 1.040 44 V CA 0.166 62.364 62.300 -0.170 0.000 0.913 44 V CB 1.105 32.923 31.823 -0.008 0.000 0.992 44 V HN 1.234 nan 8.190 nan 0.000 0.449 45 G N 3.314 111.996 108.800 -0.197 0.000 2.137 45 G HA2 -0.089 3.871 3.960 0.000 0.000 0.237 45 G HA3 -0.089 3.871 3.960 0.000 0.000 0.237 45 G C 0.549 175.385 174.900 -0.107 0.000 1.002 45 G CA 0.349 45.349 45.100 -0.167 0.000 0.702 45 G HN 1.739 nan 8.290 nan 0.000 0.515 46 G N -0.481 108.226 108.800 -0.155 0.000 2.543 46 G HA2 0.574 4.534 3.960 0.000 0.000 0.267 46 G HA3 0.574 4.534 3.960 0.000 0.000 0.267 46 G C 1.332 176.126 174.900 -0.177 0.000 1.406 46 G CA 0.943 45.943 45.100 -0.167 0.000 1.048 46 G HN 0.653 nan 8.290 nan 0.000 0.548 47 S N -0.598 115.097 115.700 -0.008 0.000 2.359 47 S HA -0.165 4.305 4.470 0.000 0.000 0.224 47 S C 2.480 177.001 174.600 -0.133 0.000 1.035 47 S CA 2.028 60.293 58.200 0.107 0.000 1.018 47 S CB -0.592 62.799 63.200 0.318 0.000 0.876 47 S HN 0.597 nan 8.310 nan 0.000 0.448 48 T N 1.399 115.766 114.554 -0.311 0.000 2.881 48 T HA -0.038 4.312 4.350 0.000 0.000 0.270 48 T C 1.780 176.035 174.700 -0.742 0.000 1.068 48 T CA 1.237 62.813 62.100 -0.873 0.000 1.131 48 T CB -0.530 68.068 68.868 -0.450 0.000 0.871 48 T HN 0.569 nan 8.240 nan 0.000 0.479 49 G N 0.419 108.985 108.800 -0.391 0.000 3.026 49 G HA2 0.109 4.069 3.960 0.000 0.000 0.208 49 G HA3 0.109 4.069 3.960 0.000 0.000 0.208 49 G C 0.225 175.009 174.900 -0.194 0.000 1.169 49 G CA -0.129 44.797 45.100 -0.290 0.000 0.788 49 G HN 0.584 nan 8.290 nan 0.000 0.533 50 E N -1.557 118.526 120.200 -0.195 0.000 2.586 50 E HA -0.303 4.047 4.350 0.000 0.000 0.259 50 E C 1.717 178.354 176.600 0.062 0.000 1.107 50 E CA 0.070 56.504 56.400 0.056 0.000 0.754 50 E CB -1.415 28.415 29.700 0.215 0.000 1.335 50 E HN 0.518 nan 8.360 nan 0.000 0.411 51 A N -0.192 122.551 122.820 -0.128 0.000 1.978 51 A HA -0.136 4.184 4.320 0.000 0.000 0.220 51 A C 1.450 178.922 177.584 -0.186 0.000 1.170 51 A CA 1.378 53.281 52.037 -0.224 0.000 0.636 51 A CB -0.341 18.409 19.000 -0.417 0.000 0.810 51 A HN 0.303 nan 8.150 nan 0.000 0.448 52 F N -0.597 119.462 119.950 0.181 0.000 2.802 52 F HA 0.085 4.612 4.527 0.000 0.000 0.300 52 F C 1.516 177.404 175.800 0.147 0.000 1.168 52 F CA 0.701 58.810 58.000 0.182 0.000 1.433 52 F CB 0.028 39.144 39.000 0.193 0.000 1.115 52 F HN 0.152 nan 8.300 nan 0.000 0.582 53 V N -3.136 116.930 119.914 0.253 0.000 3.070 53 V HA 0.359 4.479 4.120 0.000 0.000 0.345 53 V C -0.053 176.098 176.094 0.096 0.000 1.403 53 V CA -0.321 62.080 62.300 0.169 0.000 1.155 53 V CB -0.703 31.225 31.823 0.176 0.000 1.140 53 V HN 0.099 nan 8.190 nan 0.000 0.505 54 Q N 1.158 121.019 119.800 0.101 0.000 2.399 54 Q HA 0.670 5.010 4.340 0.000 0.000 0.276 54 Q C 0.018 176.055 176.000 0.061 0.000 1.098 54 Q CA -0.297 55.548 55.803 0.071 0.000 0.827 54 Q CB 2.538 31.324 28.738 0.081 0.000 1.386 54 Q HN 0.614 nan 8.270 nan 0.000 0.443 55 S N 0.340 116.066 115.700 0.044 0.000 2.655 55 S HA 0.306 4.776 4.470 0.000 0.000 0.265 55 S C 1.071 175.687 174.600 0.028 0.000 1.240 55 S CA -0.655 57.567 58.200 0.037 0.000 0.986 55 S CB 0.403 63.618 63.200 0.025 0.000 0.985 55 S HN 0.670 nan 8.310 nan 0.000 0.562 56 L N 0.763 121.999 121.223 0.021 0.000 2.056 56 L HA -0.069 4.272 4.340 0.000 0.000 0.207 56 L C 3.109 179.981 176.870 0.003 0.000 1.078 56 L CA 1.563 56.407 54.840 0.007 0.000 0.749 56 L CB -0.942 41.119 42.059 0.003 0.000 0.901 56 L HN 0.930 nan 8.230 nan 0.000 0.433 57 S N 0.021 115.727 115.700 0.010 0.000 2.359 57 S HA -0.235 4.235 4.470 0.000 0.000 0.224 57 S C 1.794 176.402 174.600 0.013 0.000 1.035 57 S CA 1.725 59.933 58.200 0.013 0.000 1.018 57 S CB -0.111 63.098 63.200 0.015 0.000 0.876 57 S HN 0.439 nan 8.310 nan 0.000 0.448 58 E N 0.321 120.533 120.200 0.020 0.000 2.077 58 E HA -0.137 4.213 4.350 0.000 0.000 0.193 58 E C 2.512 179.119 176.600 0.012 0.000 0.989 58 E CA 1.105 57.522 56.400 0.029 0.000 0.800 58 E CB -0.146 29.587 29.700 0.056 0.000 0.746 58 E HN 0.472 nan 8.360 nan 0.000 0.452 59 R N 0.355 120.853 120.500 -0.003 0.000 2.096 59 R HA -0.080 4.260 4.340 0.000 0.000 0.235 59 R C 2.354 178.621 176.300 -0.054 0.000 1.127 59 R CA 1.127 57.204 56.100 -0.038 0.000 0.968 59 R CB -0.244 30.022 30.300 -0.056 0.000 0.861 59 R HN 0.114 nan 8.270 nan 0.000 0.440 60 A N 0.807 123.609 122.820 -0.030 0.000 1.930 60 A HA -0.226 4.094 4.320 0.000 0.000 0.217 60 A C 2.085 179.653 177.584 -0.026 0.000 1.175 60 A CA 1.265 53.297 52.037 -0.008 0.000 0.627 60 A CB -0.480 18.542 19.000 0.036 0.000 0.815 60 A HN 0.382 nan 8.150 nan 0.000 0.443 61 Q N -0.189 119.597 119.800 -0.023 0.000 2.096 61 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 61 Q C 1.904 177.861 176.000 -0.070 0.000 0.982 61 Q CA 2.036 57.813 55.803 -0.043 0.000 0.850 61 Q CB -0.223 28.507 28.738 -0.014 0.000 0.901 61 Q HN 0.386 nan 8.270 nan 0.000 0.422 62 V N 1.063 120.944 119.914 -0.055 0.000 2.358 62 V HA -0.273 3.847 4.120 0.000 0.000 0.246 62 V C 2.366 178.433 176.094 -0.046 0.000 1.047 62 V CA 1.462 63.727 62.300 -0.058 0.000 1.035 62 V CB -0.469 31.316 31.823 -0.064 0.000 0.658 62 V HN 0.413 nan 8.190 nan 0.000 0.452 63 L N -0.208 120.977 121.223 -0.063 0.000 2.042 63 L HA -0.262 4.078 4.340 0.000 0.000 0.210 63 L C 2.590 179.480 176.870 0.034 0.000 1.076 63 L CA 2.242 57.086 54.840 0.006 0.000 0.749 63 L CB -0.606 41.371 42.059 -0.137 0.000 0.893 63 L HN 0.457 nan 8.230 nan 0.000 0.432 64 E N 0.750 120.766 120.200 -0.307 0.000 2.031 64 E HA -0.239 4.112 4.350 0.000 0.000 0.193 64 E C 2.302 178.773 176.600 -0.215 0.000 0.994 64 E CA 1.375 57.429 56.400 -0.576 0.000 0.800 64 E CB -0.056 29.252 29.700 -0.653 0.000 0.752 64 E HN 0.445 nan 8.360 nan 0.000 0.447 65 I N 0.472 120.965 120.570 -0.129 0.000 2.286 65 I HA -0.245 3.925 4.170 0.000 0.000 0.248 65 I C 2.333 178.418 176.117 -0.053 0.000 1.115 65 I CA 0.614 61.869 61.300 -0.075 0.000 1.392 65 I CB -0.049 37.915 38.000 -0.059 0.000 1.065 65 I HN 0.071 nan 8.210 nan 0.000 0.418 66 V N 0.848 120.748 119.914 -0.024 0.000 2.427 66 V HA -0.242 3.878 4.120 0.000 0.000 0.248 66 V C 2.661 178.706 176.094 -0.082 0.000 1.051 66 V CA 1.844 64.134 62.300 -0.018 0.000 1.048 66 V CB -0.951 30.905 31.823 0.055 0.000 0.666 66 V HN 0.483 nan 8.190 nan 0.000 0.456 67 A N -0.279 122.481 122.820 -0.100 0.000 1.930 67 A HA -0.215 4.105 4.320 0.000 0.000 0.217 67 A C 2.159 179.675 177.584 -0.114 0.000 1.175 67 A CA 1.667 53.582 52.037 -0.204 0.000 0.627 67 A CB -0.438 18.476 19.000 -0.144 0.000 0.815 67 A HN 0.600 nan 8.150 nan 0.000 0.443 68 E N -0.369 119.787 120.200 -0.073 0.000 2.118 68 E HA -0.195 4.155 4.350 0.000 0.000 0.195 68 E C 1.857 178.428 176.600 -0.049 0.000 0.992 68 E CA 1.304 57.674 56.400 -0.049 0.000 0.804 68 E CB -0.061 29.614 29.700 -0.042 0.000 0.741 68 E HN 0.547 nan 8.360 nan 0.000 0.458 69 E N -0.584 119.584 120.200 -0.054 0.000 2.170 69 E HA -0.001 4.349 4.350 0.000 0.000 0.191 69 E C 1.299 177.868 176.600 -0.052 0.000 0.981 69 E CA 0.805 57.180 56.400 -0.043 0.000 0.830 69 E CB 0.453 30.133 29.700 -0.033 0.000 0.775 69 E HN 0.200 nan 8.360 nan 0.000 0.470 70 A N 0.411 123.183 122.820 -0.081 0.000 2.508 70 A HA 0.072 4.392 4.320 0.000 0.000 0.250 70 A C 0.915 178.428 177.584 -0.118 0.000 1.208 70 A CA -0.326 51.658 52.037 -0.089 0.000 0.960 70 A CB 0.382 19.329 19.000 -0.088 0.000 1.099 70 A HN -0.159 nan 8.150 nan 0.000 0.542 71 K N 0.924 121.239 120.400 -0.141 0.000 2.484 71 K HA 0.242 4.562 4.320 0.000 0.000 0.280 71 K C 1.201 177.748 176.600 -0.088 0.000 1.013 71 K CA 1.290 57.489 56.287 -0.147 0.000 1.029 71 K CB 0.117 32.536 32.500 -0.134 0.000 0.902 71 K HN 0.992 nan 8.250 nan 0.000 0.481 72 G N 3.838 112.592 108.800 -0.078 0.000 2.225 72 G HA2 -0.327 3.633 3.960 0.000 0.000 0.254 72 G HA3 -0.327 3.633 3.960 0.000 0.000 0.254 72 G C 0.973 175.851 174.900 -0.038 0.000 0.988 72 G CA 0.821 45.892 45.100 -0.048 0.000 0.625 72 G HN 0.624 nan 8.290 nan 0.000 0.527 73 K N 0.511 120.884 120.400 -0.045 0.000 2.121 73 K HA 0.396 4.716 4.320 0.000 0.000 0.203 73 K C 1.305 177.890 176.600 -0.026 0.000 1.041 73 K CA 1.486 57.754 56.287 -0.032 0.000 0.969 73 K CB 0.055 32.536 32.500 -0.033 0.000 0.799 73 K HN 0.859 nan 8.250 nan 0.000 0.456 74 I N -2.019 118.530 120.570 -0.034 0.000 3.174 74 I HA 0.492 4.662 4.170 0.000 0.000 0.313 74 I C -1.129 174.972 176.117 -0.027 0.000 1.155 74 I CA -1.164 60.125 61.300 -0.018 0.000 0.977 74 I CB 1.149 39.144 38.000 -0.008 0.000 1.248 74 I HN -0.218 nan 8.210 nan 0.000 0.453 75 K N 1.764 122.165 120.400 0.001 0.000 2.295 75 K HA 0.468 4.788 4.320 0.000 0.000 0.270 75 K C -0.912 175.682 176.600 -0.009 0.000 1.011 75 K CA -0.499 55.792 56.287 0.008 0.000 0.953 75 K CB 0.691 33.225 32.500 0.056 0.000 0.956 75 K HN 0.422 nan 8.250 nan 0.000 0.477 76 L N 3.753 124.958 121.223 -0.030 0.000 2.376 76 L HA 0.475 4.815 4.340 0.000 0.000 0.275 76 L C -0.423 176.581 176.870 0.224 0.000 0.987 76 L CA -0.346 54.474 54.840 -0.033 0.000 0.828 76 L CB 1.114 42.885 42.059 -0.480 0.000 1.249 76 L HN 0.492 nan 8.230 nan 0.000 0.409 77 I N 2.855 123.586 120.570 0.269 0.000 2.433 77 I HA 0.621 4.791 4.170 0.000 0.000 0.292 77 I C 0.078 176.218 176.117 0.037 0.000 1.001 77 I CA -0.699 60.727 61.300 0.211 0.000 1.119 77 I CB 2.073 40.163 38.000 0.150 0.000 1.289 77 I HN 0.676 nan 8.210 nan 0.000 0.438 78 A N 4.578 127.308 122.820 -0.149 0.000 2.260 78 A HA 0.330 4.651 4.320 0.000 0.000 0.312 78 A C -0.567 176.743 177.584 -0.456 0.000 1.321 78 A CA -0.317 51.401 52.037 -0.532 0.000 0.928 78 A CB -0.247 18.201 19.000 -0.920 0.000 1.158 78 A HN 0.765 nan 8.150 nan 0.000 0.542 79 H N 2.781 121.491 119.070 -0.599 0.000 3.015 79 H HA 0.349 4.905 4.556 0.000 0.000 0.268 79 H C 0.243 175.420 175.328 -0.251 0.000 1.113 79 H CA 0.188 55.972 56.048 -0.440 0.000 1.479 79 H CB 0.746 30.210 29.762 -0.496 0.000 1.493 79 H HN 0.209 nan 8.280 nan 0.000 0.486 80 V N 4.322 123.807 119.914 -0.715 0.000 3.621 80 V HA 0.218 4.338 4.120 0.000 0.000 0.285 80 V C 1.476 177.324 176.094 -0.410 0.000 1.346 80 V CA 0.674 62.697 62.300 -0.462 0.000 1.104 80 V CB 0.023 31.669 31.823 -0.296 0.000 0.913 80 V HN 0.963 nan 8.190 nan 0.000 0.432 81 G N -0.368 108.029 108.800 -0.671 0.000 2.398 81 G HA2 0.346 4.306 3.960 0.000 0.000 0.246 81 G HA3 0.346 4.306 3.960 0.000 0.000 0.246 81 G C -0.397 174.666 174.900 0.273 0.000 1.289 81 G CA 0.187 45.251 45.100 -0.060 0.000 0.869 81 G HN 0.400 nan 8.290 nan 0.000 0.543 82 C N 0.803 120.256 119.300 0.256 0.000 3.213 82 C HA 0.386 4.846 4.460 0.000 0.000 0.319 82 C C 1.670 176.690 174.990 0.050 0.000 1.386 82 C CA -0.586 58.586 59.018 0.256 0.000 1.494 82 C CB 1.404 29.230 27.740 0.144 0.000 1.905 82 C HN 0.542 nan 8.230 nan 0.000 0.456 83 V N 1.244 121.063 119.914 -0.158 0.000 2.307 83 V HA -0.097 4.023 4.120 0.000 0.000 0.245 83 V C 1.474 177.474 176.094 -0.157 0.000 1.045 83 V CA 2.206 64.310 62.300 -0.327 0.000 1.024 83 V CB -0.433 31.188 31.823 -0.337 0.000 0.651 83 V HN 0.922 nan 8.190 nan 0.000 0.449 84 S N -0.127 115.553 115.700 -0.033 0.000 2.516 84 S HA -0.022 4.448 4.470 0.000 0.000 0.282 84 S C 1.358 176.002 174.600 0.073 0.000 1.286 84 S CA 0.357 58.562 58.200 0.009 0.000 1.066 84 S CB 1.078 64.286 63.200 0.013 0.000 0.884 84 S HN 0.487 nan 8.310 nan 0.000 0.491 85 T N 5.538 120.133 114.554 0.068 0.000 2.746 85 T HA -0.067 4.283 4.350 0.000 0.000 0.267 85 T C 2.166 176.809 174.700 -0.094 0.000 1.039 85 T CA 1.553 63.644 62.100 -0.015 0.000 1.142 85 T CB -0.663 68.189 68.868 -0.026 0.000 0.866 85 T HN 0.833 nan 8.240 nan 0.000 0.444 86 A N 1.729 124.517 122.820 -0.052 0.000 1.883 86 A HA -0.195 4.125 4.320 0.000 0.000 0.217 86 A C 2.185 179.738 177.584 -0.051 0.000 1.186 86 A CA 1.891 53.896 52.037 -0.053 0.000 0.624 86 A CB -0.629 18.351 19.000 -0.033 0.000 0.822 86 A HN 0.599 nan 8.150 nan 0.000 0.444 87 E N -0.151 120.031 120.200 -0.029 0.000 2.077 87 E HA -0.124 4.226 4.350 0.000 0.000 0.193 87 E C 2.316 178.887 176.600 -0.047 0.000 0.989 87 E CA 1.302 57.688 56.400 -0.023 0.000 0.800 87 E CB -0.201 29.503 29.700 0.006 0.000 0.746 87 E HN 0.586 nan 8.360 nan 0.000 0.452 88 S N 1.118 116.781 115.700 -0.062 0.000 2.383 88 S HA -0.217 4.253 4.470 0.000 0.000 0.229 88 S C 1.941 176.455 174.600 -0.143 0.000 1.030 88 S CA 1.137 59.269 58.200 -0.114 0.000 1.002 88 S CB -0.189 62.904 63.200 -0.177 0.000 0.829 88 S HN 0.286 nan 8.310 nan 0.000 0.467 89 Q N 0.700 120.417 119.800 -0.138 0.000 2.079 89 Q HA -0.167 4.173 4.340 0.000 0.000 0.200 89 Q C 2.404 178.348 176.000 -0.094 0.000 0.974 89 Q CA 1.223 56.954 55.803 -0.120 0.000 0.840 89 Q CB -0.211 28.463 28.738 -0.107 0.000 0.898 89 Q HN 0.605 nan 8.270 nan 0.000 0.430 90 Q N 0.266 120.020 119.800 -0.078 0.000 2.124 90 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 90 Q C 1.820 177.776 176.000 -0.074 0.000 0.977 90 Q CA 0.927 56.692 55.803 -0.064 0.000 0.850 90 Q CB 0.127 28.837 28.738 -0.046 0.000 0.901 90 Q HN 0.240 nan 8.270 nan 0.000 0.429 91 L N 0.159 121.327 121.223 -0.090 0.000 2.109 91 L HA 0.004 4.345 4.340 0.000 0.000 0.207 91 L C 2.273 179.058 176.870 -0.141 0.000 1.086 91 L CA 1.752 56.523 54.840 -0.115 0.000 0.760 91 L CB -1.166 40.811 42.059 -0.136 0.000 0.910 91 L HN 0.283 nan 8.230 nan 0.000 0.437 92 A N -0.781 121.958 122.820 -0.135 0.000 1.902 92 A HA -0.115 4.206 4.320 0.000 0.000 0.217 92 A C 2.468 179.992 177.584 -0.100 0.000 1.181 92 A CA 1.630 53.591 52.037 -0.126 0.000 0.623 92 A CB -0.781 18.155 19.000 -0.108 0.000 0.818 92 A HN 0.386 nan 8.150 nan 0.000 0.443 93 A N -0.594 122.173 122.820 -0.089 0.000 1.933 93 A HA -0.058 4.262 4.320 0.000 0.000 0.218 93 A C 2.426 179.949 177.584 -0.103 0.000 1.175 93 A CA 2.016 54.005 52.037 -0.081 0.000 0.628 93 A CB -0.804 18.153 19.000 -0.072 0.000 0.814 93 A HN 0.441 nan 8.150 nan 0.000 0.444 94 S N -0.148 115.490 115.700 -0.103 0.000 2.368 94 S HA -0.034 4.436 4.470 0.000 0.000 0.225 94 S C 2.301 176.848 174.600 -0.088 0.000 1.030 94 S CA 1.119 59.248 58.200 -0.118 0.000 0.999 94 S CB -0.439 62.756 63.200 -0.008 0.000 0.844 94 S HN 0.796 nan 8.310 nan 0.000 0.459 95 A N 1.902 124.664 122.820 -0.098 0.000 1.902 95 A HA -0.140 4.180 4.320 0.000 0.000 0.217 95 A C 2.091 179.729 177.584 0.089 0.000 1.181 95 A CA 1.533 53.504 52.037 -0.109 0.000 0.623 95 A CB -0.432 18.392 19.000 -0.292 0.000 0.818 95 A HN 0.273 nan 8.150 nan 0.000 0.443 96 K N 0.173 120.577 120.400 0.007 0.000 2.062 96 K HA -0.116 4.204 4.320 0.000 0.000 0.205 96 K C 2.207 178.806 176.600 -0.002 0.000 1.051 96 K CA 1.536 57.838 56.287 0.026 0.000 0.941 96 K CB -0.400 32.093 32.500 -0.011 0.000 0.719 96 K HN 0.519 nan 8.250 nan 0.000 0.440 97 R N -0.242 120.197 120.500 -0.102 0.000 2.105 97 R HA -0.148 4.192 4.340 0.000 0.000 0.239 97 R C 1.553 177.732 176.300 -0.202 0.000 1.135 97 R CA 1.518 57.495 56.100 -0.205 0.000 0.967 97 R CB -0.185 29.897 30.300 -0.364 0.000 0.861 97 R HN 0.312 nan 8.270 nan 0.000 0.442 98 H N -1.404 117.735 119.070 0.114 0.000 2.539 98 H HA 0.184 4.740 4.556 0.000 0.000 0.269 98 H C 0.888 176.288 175.328 0.120 0.000 0.980 98 H CA 0.857 56.991 56.048 0.144 0.000 1.152 98 H CB 0.907 30.812 29.762 0.238 0.000 1.407 98 H HN 0.565 nan 8.280 nan 0.000 0.564 99 G N 0.744 109.663 108.800 0.198 0.000 2.142 99 G HA2 -0.248 3.712 3.960 0.000 0.000 0.225 99 G HA3 -0.248 3.712 3.960 0.000 0.000 0.225 99 G C -0.230 174.689 174.900 0.032 0.000 1.015 99 G CA -0.405 44.747 45.100 0.087 0.000 0.716 99 G HN 0.144 nan 8.290 nan 0.000 0.508 100 F N 0.843 120.807 119.950 0.024 0.000 2.450 100 F HA 0.322 4.849 4.527 0.000 0.000 0.339 100 F C 1.657 177.462 175.800 0.010 0.000 1.146 100 F CA 0.081 58.088 58.000 0.011 0.000 1.267 100 F CB 0.606 39.605 39.000 -0.002 0.000 1.178 100 F HN 0.062 nan 8.300 nan 0.000 0.585 101 D N 0.954 121.433 120.400 0.131 0.000 2.289 101 D HA 0.208 4.848 4.640 0.000 0.000 0.207 101 D C 0.326 176.701 176.300 0.126 0.000 0.966 101 D CA 0.764 54.822 54.000 0.097 0.000 0.868 101 D CB 0.389 41.226 40.800 0.062 0.000 0.943 101 D HN 0.408 nan 8.370 nan 0.000 0.514 102 A N -0.102 122.823 122.820 0.175 0.000 2.586 102 A HA 0.546 4.866 4.320 0.000 0.000 0.290 102 A C -1.332 176.312 177.584 0.101 0.000 1.086 102 A CA -0.541 51.576 52.037 0.133 0.000 0.665 102 A CB 1.499 20.584 19.000 0.142 0.000 1.279 102 A HN -0.080 nan 8.150 nan 0.000 0.423 103 V N -0.096 119.851 119.914 0.055 0.000 3.074 103 V HA 0.931 5.051 4.120 0.000 0.000 0.314 103 V C 0.072 176.193 176.094 0.045 0.000 1.117 103 V CA -0.141 62.149 62.300 -0.017 0.000 1.014 103 V CB 2.197 34.002 31.823 -0.031 0.000 1.057 103 V HN 1.304 nan 8.190 nan 0.000 0.438 104 S N 0.919 116.629 115.700 0.017 0.000 2.570 104 S HA 0.897 5.367 4.470 0.000 0.000 0.270 104 S C -1.485 173.212 174.600 0.162 0.000 1.149 104 S CA 0.181 58.496 58.200 0.191 0.000 0.837 104 S CB 1.831 65.218 63.200 0.312 0.000 1.124 104 S HN 1.582 nan 8.310 nan 0.000 0.465 105 A N 2.078 125.159 122.820 0.436 0.000 2.488 105 A HA 0.672 4.992 4.320 0.000 0.000 0.295 105 A C -0.605 177.421 177.584 0.737 0.000 1.045 105 A CA -0.460 51.824 52.037 0.412 0.000 0.703 105 A CB 1.180 20.289 19.000 0.181 0.000 1.271 105 A HN 1.276 nan 8.150 nan 0.000 0.400 106 V N 2.511 122.964 119.914 0.898 0.000 2.924 106 V HA 0.520 4.640 4.120 0.000 0.000 0.305 106 V C 0.988 177.326 176.094 0.406 0.000 1.073 106 V CA 0.667 63.295 62.300 0.547 0.000 1.098 106 V CB 1.353 33.412 31.823 0.394 0.000 1.000 106 V HN 1.422 nan 8.190 nan 0.000 0.484 107 T N 5.255 119.994 114.554 0.308 0.000 2.829 107 T HA 0.233 4.583 4.350 0.000 0.000 0.293 107 T C -2.478 172.373 174.700 0.253 0.000 0.970 107 T CA -0.945 61.308 62.100 0.254 0.000 1.168 107 T CB 0.390 69.326 68.868 0.113 0.000 0.911 107 T HN 0.676 nan 8.240 nan 0.000 0.535 108 P HA 0.149 nan 4.420 nan 0.000 0.261 108 P C -0.399 176.987 177.300 0.144 0.000 1.173 108 P CA -0.008 62.978 63.100 -0.191 0.000 0.760 108 P CB 0.068 31.333 31.700 -0.725 0.000 0.783 109 F N 2.153 122.192 119.950 0.150 0.000 2.746 109 F HA 0.589 5.117 4.527 0.000 0.000 0.378 109 F C 1.270 177.174 175.800 0.174 0.000 1.165 109 F CA -1.155 56.931 58.000 0.143 0.000 1.089 109 F CB -0.083 38.917 39.000 -0.000 0.000 1.439 109 F HN 0.392 nan 8.300 nan 0.000 0.516 110 Y N -1.194 119.213 120.300 0.179 0.000 2.747 110 Y HA -0.365 4.185 4.550 0.000 0.000 0.477 110 Y C -0.644 175.135 175.900 -0.201 0.000 1.168 110 Y CA 1.479 59.531 58.100 -0.082 0.000 2.775 110 Y CB -1.720 36.558 38.460 -0.304 0.000 1.067 110 Y HN 0.543 nan 8.280 nan 0.000 0.583 111 Y N 4.494 124.789 120.300 -0.008 0.000 2.299 111 Y HA 0.451 5.001 4.550 0.000 0.000 0.326 111 Y C -1.871 173.650 175.900 -0.631 0.000 1.164 111 Y CA -2.196 55.684 58.100 -0.366 0.000 1.234 111 Y CB 0.019 38.198 38.460 -0.469 0.000 1.219 111 Y HN 0.013 nan 8.280 nan 0.000 0.497 112 P HA 0.269 nan 4.420 nan 0.000 0.279 112 P C -1.264 175.654 177.300 -0.637 0.000 1.239 112 P CA 0.001 62.901 63.100 -0.333 0.000 0.789 112 P CB 0.828 32.423 31.700 -0.175 0.000 0.933 113 F N -0.072 119.860 119.950 -0.030 0.000 2.588 113 F HA 0.328 4.855 4.527 0.000 0.000 0.314 113 F C 1.061 176.829 175.800 -0.053 0.000 1.069 113 F CA -0.454 57.452 58.000 -0.157 0.000 0.931 113 F CB 1.748 40.454 39.000 -0.491 0.000 1.260 113 F HN 0.254 nan 8.300 nan 0.000 0.465 114 S N 1.319 117.114 115.700 0.160 0.000 2.645 114 S HA 0.289 4.759 4.470 0.000 0.000 0.266 114 S C 0.833 175.579 174.600 0.243 0.000 1.258 114 S CA -0.650 57.649 58.200 0.164 0.000 0.990 114 S CB 0.977 64.241 63.200 0.107 0.000 0.967 114 S HN 0.728 nan 8.310 nan 0.000 0.556 115 L N 0.435 121.801 121.223 0.238 0.000 2.083 115 L HA 0.006 4.346 4.340 0.000 0.000 0.209 115 L C 2.404 179.401 176.870 0.212 0.000 1.083 115 L CA 2.189 57.184 54.840 0.259 0.000 0.752 115 L CB -1.081 41.080 42.059 0.169 0.000 0.899 115 L HN 0.942 nan 8.230 nan 0.000 0.433 116 E N -0.035 120.252 120.200 0.145 0.000 2.106 116 E HA -0.200 4.150 4.350 0.000 0.000 0.192 116 E C 2.044 178.702 176.600 0.097 0.000 0.984 116 E CA 1.488 57.955 56.400 0.111 0.000 0.806 116 E CB -0.117 29.631 29.700 0.079 0.000 0.750 116 E HN 0.639 nan 8.360 nan 0.000 0.458 117 E N -1.077 119.168 120.200 0.074 0.000 2.106 117 E HA -0.183 4.167 4.350 0.000 0.000 0.192 117 E C 1.965 178.531 176.600 -0.057 0.000 0.984 117 E CA 1.134 57.528 56.400 -0.009 0.000 0.806 117 E CB -0.203 29.496 29.700 -0.002 0.000 0.750 117 E HN 0.508 nan 8.360 nan 0.000 0.458 118 H N -0.624 118.486 119.070 0.067 0.000 2.357 118 H HA -0.093 4.463 4.556 0.000 0.000 0.301 118 H C 2.260 177.720 175.328 0.221 0.000 1.082 118 H CA 1.384 57.489 56.048 0.095 0.000 1.342 118 H CB -0.010 29.860 29.762 0.180 0.000 1.389 118 H HN 0.177 nan 8.280 nan 0.000 0.511 119 C N 0.534 120.024 119.300 0.317 0.000 2.429 119 C HA -0.131 4.329 4.460 0.000 0.000 0.277 119 C C 2.189 177.298 174.990 0.198 0.000 1.262 119 C CA 1.093 60.267 59.018 0.259 0.000 1.733 119 C CB -0.477 27.358 27.740 0.158 0.000 2.010 119 C HN 0.626 nan 8.230 nan 0.000 0.483 120 D N -0.896 119.580 120.400 0.126 0.000 2.178 120 D HA -0.115 4.525 4.640 0.000 0.000 0.201 120 D C 1.805 178.135 176.300 0.050 0.000 0.980 120 D CA 1.233 55.274 54.000 0.068 0.000 0.842 120 D CB -0.478 40.341 40.800 0.033 0.000 0.948 120 D HN 0.657 nan 8.370 nan 0.000 0.472 121 H N -0.901 118.123 119.070 -0.076 0.000 2.299 121 H HA -0.133 4.423 4.556 0.000 0.000 0.302 121 H C 1.580 176.811 175.328 -0.160 0.000 1.078 121 H CA 1.651 57.585 56.048 -0.190 0.000 1.323 121 H CB -0.255 29.305 29.762 -0.336 0.000 1.381 121 H HN 0.129 nan 8.280 nan 0.000 0.498 122 Y N 0.621 120.969 120.300 0.079 0.000 2.181 122 Y HA -0.133 4.417 4.550 0.000 0.000 0.288 122 Y C 2.763 178.645 175.900 -0.032 0.000 1.146 122 Y CA 1.506 59.617 58.100 0.018 0.000 1.164 122 Y CB -0.215 38.294 38.460 0.081 0.000 0.982 122 Y HN 0.151 nan 8.280 nan 0.000 0.515 123 R N -0.330 120.249 120.500 0.132 0.000 2.083 123 R HA -0.197 4.143 4.340 0.000 0.000 0.237 123 R C 2.519 178.819 176.300 -0.000 0.000 1.137 123 R CA 1.325 57.461 56.100 0.060 0.000 0.951 123 R CB -0.783 29.546 30.300 0.049 0.000 0.851 123 R HN 0.338 nan 8.270 nan 0.000 0.434 124 A N 1.201 123.993 122.820 -0.046 0.000 1.902 124 A HA -0.153 4.168 4.320 0.000 0.000 0.217 124 A C 2.179 179.696 177.584 -0.111 0.000 1.181 124 A CA 1.326 53.312 52.037 -0.084 0.000 0.623 124 A CB -0.484 18.445 19.000 -0.118 0.000 0.818 124 A HN 0.197 nan 8.150 nan 0.000 0.443 125 I N -0.264 120.207 120.570 -0.165 0.000 2.252 125 I HA -0.224 3.946 4.170 0.000 0.000 0.245 125 I C 2.252 178.330 176.117 -0.065 0.000 1.102 125 I CA 1.055 62.260 61.300 -0.159 0.000 1.385 125 I CB -0.275 37.586 38.000 -0.231 0.000 1.064 125 I HN 0.298 nan 8.210 nan 0.000 0.414 126 I N 0.781 121.342 120.570 -0.014 0.000 2.264 126 I HA -0.336 3.834 4.170 0.000 0.000 0.248 126 I C 2.212 178.324 176.117 -0.009 0.000 1.111 126 I CA 1.883 63.190 61.300 0.011 0.000 1.382 126 I CB -0.553 37.470 38.000 0.038 0.000 1.060 126 I HN 0.340 nan 8.210 nan 0.000 0.418 127 D N 0.672 121.060 120.400 -0.020 0.000 2.092 127 D HA -0.182 4.459 4.640 0.000 0.000 0.193 127 D C 2.206 178.488 176.300 -0.030 0.000 0.994 127 D CA 1.697 55.684 54.000 -0.022 0.000 0.828 127 D CB 0.139 40.923 40.800 -0.026 0.000 0.963 127 D HN 0.071 nan 8.370 nan 0.000 0.450 128 S N -0.570 115.103 115.700 -0.046 0.000 2.419 128 S HA -0.107 4.363 4.470 0.000 0.000 0.233 128 S C 1.929 176.501 174.600 -0.046 0.000 1.016 128 S CA 0.875 59.043 58.200 -0.052 0.000 0.974 128 S CB -0.330 62.826 63.200 -0.073 0.000 0.786 128 S HN 0.474 nan 8.310 nan 0.000 0.492 129 A N 0.994 123.790 122.820 -0.039 0.000 2.209 129 A HA 0.044 4.364 4.320 0.000 0.000 0.212 129 A C 0.846 178.422 177.584 -0.014 0.000 1.158 129 A CA 0.796 52.816 52.037 -0.028 0.000 0.742 129 A CB -0.485 18.505 19.000 -0.016 0.000 0.790 129 A HN 0.406 nan 8.150 nan 0.000 0.472 130 D N -2.586 117.805 120.400 -0.015 0.000 2.740 130 D HA -0.119 4.522 4.640 0.000 0.000 0.231 130 D C 1.000 177.300 176.300 0.001 0.000 1.194 130 D CA 1.912 55.906 54.000 -0.009 0.000 0.673 130 D CB -1.386 39.405 40.800 -0.015 0.000 0.995 130 D HN 1.237 nan 8.370 nan 0.000 0.411 131 G N -1.285 107.518 108.800 0.006 0.000 2.339 131 G HA2 -0.238 3.722 3.960 0.000 0.000 0.209 131 G HA3 -0.238 3.722 3.960 0.000 0.000 0.209 131 G C 0.062 174.976 174.900 0.023 0.000 1.015 131 G CA -0.083 45.025 45.100 0.013 0.000 0.635 131 G HN 0.462 nan 8.290 nan 0.000 0.499 132 L N 4.066 125.306 121.223 0.027 0.000 2.453 132 L HA 0.424 4.764 4.340 0.000 0.000 0.272 132 L C -1.070 175.825 176.870 0.042 0.000 1.182 132 L CA -1.496 53.370 54.840 0.043 0.000 0.858 132 L CB -0.024 42.066 42.059 0.052 0.000 1.120 132 L HN 0.139 nan 8.230 nan 0.000 0.474 133 P HA 0.232 nan 4.420 nan 0.000 0.274 133 P C -0.824 176.516 177.300 0.067 0.000 1.256 133 P CA -0.670 62.462 63.100 0.052 0.000 0.795 133 P CB 0.825 32.556 31.700 0.053 0.000 1.038 134 M N 1.097 120.737 119.600 0.066 0.000 2.364 134 M HA 0.356 4.836 4.480 0.000 0.000 0.334 134 M C -1.586 174.773 176.300 0.098 0.000 1.107 134 M CA -0.691 54.664 55.300 0.091 0.000 0.988 134 M CB 1.362 34.020 32.600 0.097 0.000 1.673 134 M HN -0.029 nan 8.290 nan 0.000 0.441 135 V N 5.804 125.812 119.914 0.157 0.000 2.334 135 V HA 0.405 4.525 4.120 0.000 0.000 0.281 135 V C -0.423 175.792 176.094 0.201 0.000 1.016 135 V CA -0.907 61.504 62.300 0.186 0.000 0.832 135 V CB 1.161 33.149 31.823 0.274 0.000 0.999 135 V HN 0.743 nan 8.190 nan 0.000 0.439 136 V N 5.413 125.371 119.914 0.072 0.000 2.637 136 V HA 0.119 4.240 4.120 0.000 0.000 0.296 136 V C -0.349 175.891 176.094 0.243 0.000 1.046 136 V CA -0.075 62.231 62.300 0.011 0.000 1.066 136 V CB 0.787 32.466 31.823 -0.241 0.000 0.968 136 V HN 0.719 nan 8.190 nan 0.000 0.483 137 Y N 5.758 126.186 120.300 0.212 0.000 2.345 137 Y HA 0.372 4.923 4.550 0.000 0.000 0.331 137 Y C -0.025 175.961 175.900 0.142 0.000 0.959 137 Y CA -1.816 56.395 58.100 0.185 0.000 1.204 137 Y CB 1.144 39.783 38.460 0.298 0.000 1.135 137 Y HN 0.751 nan 8.280 nan 0.000 0.477 138 N N 7.346 126.202 118.700 0.259 0.000 2.469 138 N HA 0.394 5.134 4.740 0.000 0.000 0.253 138 N C -1.393 174.105 175.510 -0.021 0.000 0.970 138 N CA -0.211 52.875 53.050 0.059 0.000 0.940 138 N CB 0.734 39.253 38.487 0.053 0.000 1.128 138 N HN 0.799 nan 8.380 nan 0.000 0.503 139 I N 5.719 126.190 120.570 -0.165 0.000 2.787 139 I HA 0.329 4.500 4.170 0.000 0.000 0.275 139 I C -2.278 173.773 176.117 -0.110 0.000 1.371 139 I CA -2.094 59.100 61.300 -0.176 0.000 0.949 139 I CB 1.534 39.310 38.000 -0.373 0.000 1.407 139 I HN 0.414 nan 8.210 nan 0.000 0.557 140 P HA -0.198 nan 4.420 nan 0.000 0.216 140 P C 1.596 178.896 177.300 0.000 0.000 1.153 140 P CA 1.914 65.013 63.100 -0.002 0.000 0.858 140 P CB 0.216 31.935 31.700 0.031 0.000 0.789 141 A N -1.254 121.589 122.820 0.039 0.000 1.908 141 A HA -0.186 4.134 4.320 0.000 0.000 0.218 141 A C 2.015 179.592 177.584 -0.012 0.000 1.181 141 A CA 1.747 53.812 52.037 0.047 0.000 0.627 141 A CB -1.435 17.650 19.000 0.142 0.000 0.818 141 A HN 0.097 nan 8.150 nan 0.000 0.445 142 L N -0.196 120.994 121.223 -0.056 0.000 2.221 142 L HA 0.005 4.345 4.340 0.000 0.000 0.202 142 L C 2.868 179.595 176.870 -0.237 0.000 1.074 142 L CA 2.115 56.878 54.840 -0.129 0.000 0.795 142 L CB -0.701 41.283 42.059 -0.124 0.000 0.960 142 L HN 0.547 nan 8.230 nan 0.000 0.458 143 S N -1.056 114.510 115.700 -0.224 0.000 2.414 143 S HA 0.128 4.598 4.470 0.000 0.000 0.227 143 S C 1.701 176.278 174.600 -0.039 0.000 1.022 143 S CA 0.642 58.722 58.200 -0.200 0.000 0.958 143 S CB -0.218 62.940 63.200 -0.070 0.000 0.797 143 S HN 0.498 nan 8.310 nan 0.000 0.493 144 G N 0.183 108.964 108.800 -0.032 0.000 2.159 144 G HA2 -0.214 3.746 3.960 0.000 0.000 0.256 144 G HA3 -0.214 3.746 3.960 0.000 0.000 0.256 144 G C -0.013 174.905 174.900 0.030 0.000 0.977 144 G CA 0.061 45.159 45.100 -0.003 0.000 0.652 144 G HN 0.916 nan 8.290 nan 0.000 0.531 145 V N 1.104 121.044 119.914 0.043 0.000 2.294 145 V HA 0.441 4.561 4.120 0.000 0.000 0.272 145 V C 0.559 176.666 176.094 0.021 0.000 1.027 145 V CA -0.487 61.846 62.300 0.056 0.000 0.823 145 V CB 1.475 33.349 31.823 0.085 0.000 1.030 145 V HN 0.329 nan 8.190 nan 0.000 0.457 146 K N 6.094 126.508 120.400 0.023 0.000 2.244 146 K HA 0.451 4.771 4.320 0.000 0.000 0.263 146 K C -0.330 176.280 176.600 0.017 0.000 1.103 146 K CA -0.495 55.804 56.287 0.020 0.000 0.966 146 K CB 0.256 32.770 32.500 0.024 0.000 1.429 146 K HN 0.615 nan 8.250 nan 0.000 0.434 147 L N 3.006 124.232 121.223 0.005 0.000 2.461 147 L HA 0.082 4.422 4.340 0.000 0.000 0.272 147 L C 1.083 177.960 176.870 0.011 0.000 1.197 147 L CA -0.149 54.692 54.840 0.001 0.000 0.836 147 L CB 0.564 42.613 42.059 -0.016 0.000 1.105 147 L HN 0.646 nan 8.230 nan 0.000 0.477 148 T N -0.788 113.777 114.554 0.017 0.000 2.902 148 T HA 0.224 4.574 4.350 0.000 0.000 0.280 148 T C 1.071 175.782 174.700 0.019 0.000 0.992 148 T CA -0.814 61.295 62.100 0.015 0.000 1.015 148 T CB 1.345 70.226 68.868 0.022 0.000 1.044 148 T HN 0.631 nan 8.240 nan 0.000 0.520 149 L N 1.376 122.601 121.223 0.003 0.000 2.081 149 L HA 0.036 4.376 4.340 0.000 0.000 0.212 149 L C 2.480 179.398 176.870 0.079 0.000 1.080 149 L CA 2.152 57.003 54.840 0.018 0.000 0.754 149 L CB -1.127 40.913 42.059 -0.032 0.000 0.893 149 L HN 0.997 nan 8.230 nan 0.000 0.433 150 G N -0.977 107.860 108.800 0.062 0.000 2.421 150 G HA2 -0.276 3.684 3.960 0.000 0.000 0.216 150 G HA3 -0.276 3.684 3.960 0.000 0.000 0.216 150 G C 1.356 176.350 174.900 0.157 0.000 1.171 150 G CA 0.703 45.864 45.100 0.102 0.000 0.775 150 G HN 0.516 nan 8.290 nan 0.000 0.543 151 Q N -0.220 119.639 119.800 0.098 0.000 2.124 151 Q HA 0.028 4.368 4.340 0.000 0.000 0.202 151 Q C 2.565 178.600 176.000 0.059 0.000 0.977 151 Q CA 0.825 56.677 55.803 0.082 0.000 0.850 151 Q CB -0.179 28.590 28.738 0.052 0.000 0.901 151 Q HN 0.501 nan 8.270 nan 0.000 0.429 152 I N -0.023 120.577 120.570 0.050 0.000 2.179 152 I HA -0.318 3.852 4.170 0.000 0.000 0.242 152 I C 2.321 178.439 176.117 0.003 0.000 1.088 152 I CA 1.332 62.632 61.300 -0.000 0.000 1.357 152 I CB -0.262 37.737 38.000 -0.002 0.000 1.051 152 I HN 0.223 nan 8.210 nan 0.000 0.409 153 Y N 1.506 121.823 120.300 0.028 0.000 2.128 153 Y HA -0.335 4.215 4.550 0.000 0.000 0.284 153 Y C 2.626 178.577 175.900 0.085 0.000 1.154 153 Y CA 2.360 60.538 58.100 0.130 0.000 1.149 153 Y CB -0.732 37.819 38.460 0.151 0.000 0.976 153 Y HN 0.071 nan 8.280 nan 0.000 0.505 154 T N 1.466 116.015 114.554 -0.008 0.000 2.708 154 T HA -0.184 4.167 4.350 0.000 0.000 0.266 154 T C 2.015 176.637 174.700 -0.130 0.000 1.037 154 T CA 1.851 63.907 62.100 -0.073 0.000 1.146 154 T CB -0.519 68.397 68.868 0.080 0.000 0.865 154 T HN 0.330 nan 8.240 nan 0.000 0.435 155 L N 0.532 121.691 121.223 -0.106 0.000 2.056 155 L HA -0.028 4.312 4.340 0.000 0.000 0.207 155 L C 2.616 179.347 176.870 -0.232 0.000 1.078 155 L CA 0.831 55.573 54.840 -0.163 0.000 0.749 155 L CB -0.556 41.381 42.059 -0.203 0.000 0.901 155 L HN 0.127 nan 8.230 nan 0.000 0.433 156 V N -0.019 119.744 119.914 -0.252 0.000 2.759 156 V HA -0.193 3.927 4.120 0.000 0.000 0.256 156 V C 2.396 178.350 176.094 -0.233 0.000 1.080 156 V CA 2.095 64.226 62.300 -0.282 0.000 1.101 156 V CB -0.578 30.987 31.823 -0.430 0.000 0.698 156 V HN 0.663 nan 8.190 nan 0.000 0.477 157 T N -3.047 111.347 114.554 -0.266 0.000 3.086 157 T HA 0.260 4.610 4.350 0.000 0.000 0.250 157 T C 0.607 175.225 174.700 -0.137 0.000 1.074 157 T CA -0.162 61.804 62.100 -0.223 0.000 0.988 157 T CB -0.261 68.358 68.868 -0.415 0.000 0.988 157 T HN 0.232 nan 8.240 nan 0.000 0.530 158 L N 3.006 124.157 121.223 -0.120 0.000 2.506 158 L HA 0.235 4.575 4.340 0.000 0.000 0.281 158 L C -1.827 175.019 176.870 -0.040 0.000 1.228 158 L CA -1.775 53.030 54.840 -0.059 0.000 0.850 158 L CB 0.004 42.041 42.059 -0.036 0.000 1.110 158 L HN 0.076 nan 8.230 nan 0.000 0.496 159 P HA 0.071 nan 4.420 nan 0.000 0.271 159 P C 0.596 177.895 177.300 -0.000 0.000 1.226 159 P CA 0.474 63.570 63.100 -0.008 0.000 0.765 159 P CB 1.151 32.851 31.700 0.001 0.000 0.835 160 G N 1.909 110.708 108.800 -0.001 0.000 2.195 160 G HA2 -0.190 3.770 3.960 0.000 0.000 0.224 160 G HA3 -0.190 3.770 3.960 0.000 0.000 0.224 160 G C -0.116 174.789 174.900 0.007 0.000 0.990 160 G CA -0.309 44.796 45.100 0.009 0.000 0.639 160 G HN 0.515 nan 8.290 nan 0.000 0.514 161 V N 1.988 121.893 119.914 -0.015 0.000 2.389 161 V HA 0.555 4.675 4.120 0.000 0.000 0.264 161 V C 1.544 177.623 176.094 -0.026 0.000 1.049 161 V CA 0.980 63.261 62.300 -0.033 0.000 0.932 161 V CB 1.045 32.811 31.823 -0.094 0.000 1.011 161 V HN 0.566 nan 8.190 nan 0.000 0.475 162 G N 3.531 112.333 108.800 0.003 0.000 2.887 162 G HA2 0.576 4.536 3.960 0.000 0.000 0.211 162 G HA3 0.576 4.536 3.960 0.000 0.000 0.211 162 G C 0.330 175.224 174.900 -0.009 0.000 1.152 162 G CA 0.780 45.883 45.100 0.004 0.000 0.769 162 G HN 0.931 nan 8.290 nan 0.000 0.541 163 A N -0.969 121.851 122.820 0.000 0.000 2.536 163 A HA 0.728 5.048 4.320 0.000 0.000 0.293 163 A C -2.340 175.246 177.584 0.004 0.000 1.119 163 A CA -0.579 51.447 52.037 -0.018 0.000 0.654 163 A CB 1.261 20.287 19.000 0.042 0.000 1.291 163 A HN 0.763 nan 8.150 nan 0.000 0.439 164 L N 0.052 121.277 121.223 0.004 0.000 2.470 164 L HA 0.629 4.969 4.340 0.000 0.000 0.268 164 L C -0.638 176.316 176.870 0.140 0.000 0.964 164 L CA -0.252 54.612 54.840 0.039 0.000 0.839 164 L CB 1.840 43.868 42.059 -0.052 0.000 1.276 164 L HN 0.692 nan 8.230 nan 0.000 0.403 165 K N 3.967 124.467 120.400 0.166 0.000 2.268 165 K HA 0.323 4.643 4.320 0.000 0.000 0.276 165 K C -0.773 175.898 176.600 0.118 0.000 1.080 165 K CA -0.479 55.868 56.287 0.099 0.000 0.910 165 K CB 0.702 33.061 32.500 -0.236 0.000 1.163 165 K HN 0.588 nan 8.250 nan 0.000 0.465 166 Q N 2.939 122.785 119.800 0.076 0.000 2.503 166 Q HA 0.124 4.464 4.340 0.000 0.000 0.227 166 Q C -0.908 175.097 176.000 0.008 0.000 1.109 166 Q CA 0.028 55.864 55.803 0.056 0.000 0.922 166 Q CB 1.304 30.069 28.738 0.046 0.000 1.249 166 Q HN 0.491 nan 8.270 nan 0.000 0.530 167 T N 1.432 115.970 114.554 -0.027 0.000 3.477 167 T HA 0.283 4.633 4.350 0.000 0.000 0.347 167 T C -0.180 174.413 174.700 -0.179 0.000 1.567 167 T CA -0.012 61.915 62.100 -0.287 0.000 1.169 167 T CB 0.036 68.716 68.868 -0.313 0.000 1.196 167 T HN 0.276 nan 8.240 nan 0.000 0.768 168 S N 0.664 116.412 115.700 0.080 0.000 2.536 168 S HA 0.604 5.074 4.470 0.000 0.000 0.271 168 S C 1.013 175.846 174.600 0.389 0.000 1.134 168 S CA -0.533 57.845 58.200 0.296 0.000 0.897 168 S CB 1.479 64.767 63.200 0.147 0.000 1.094 168 S HN 0.482 nan 8.310 nan 0.000 0.473 169 G N 1.435 110.436 108.800 0.334 0.000 3.042 169 G HA2 0.113 4.073 3.960 0.000 0.000 0.212 169 G HA3 0.113 4.073 3.960 0.000 0.000 0.212 169 G C 0.106 175.076 174.900 0.116 0.000 1.166 169 G CA -0.118 45.087 45.100 0.174 0.000 0.767 169 G HN 0.688 nan 8.290 nan 0.000 0.546 170 D N 1.141 121.614 120.400 0.121 0.000 2.383 170 D HA 0.114 4.754 4.640 0.000 0.000 0.245 170 D C 1.447 177.817 176.300 0.116 0.000 1.263 170 D CA -0.261 53.804 54.000 0.108 0.000 0.936 170 D CB 0.333 41.189 40.800 0.093 0.000 1.053 170 D HN 0.087 nan 8.370 nan 0.000 0.507 171 L N 3.576 124.871 121.223 0.120 0.000 2.599 171 L HA -0.079 4.261 4.340 0.000 0.000 0.230 171 L C 1.507 178.480 176.870 0.172 0.000 1.141 171 L CA 0.101 55.011 54.840 0.117 0.000 0.877 171 L CB -0.319 41.792 42.059 0.087 0.000 1.009 171 L HN 0.445 nan 8.230 nan 0.000 0.447 172 Y N 1.157 121.474 120.300 0.029 0.000 2.243 172 Y HA -0.196 4.354 4.550 0.000 0.000 0.293 172 Y C 2.522 178.441 175.900 0.030 0.000 1.124 172 Y CA 1.401 59.516 58.100 0.024 0.000 1.159 172 Y CB -0.298 38.175 38.460 0.022 0.000 1.008 172 Y HN 0.194 nan 8.280 nan 0.000 0.527 173 Q N -0.579 119.219 119.800 -0.003 0.000 2.119 173 Q HA -0.206 4.134 4.340 0.000 0.000 0.201 173 Q C 2.242 178.230 176.000 -0.019 0.000 0.972 173 Q CA 1.742 57.482 55.803 -0.105 0.000 0.847 173 Q CB -0.141 28.566 28.738 -0.053 0.000 0.903 173 Q HN 0.492 nan 8.270 nan 0.000 0.433 174 M N 1.165 120.787 119.600 0.037 0.000 2.065 174 M HA -0.230 4.250 4.480 0.000 0.000 0.259 174 M C 1.781 178.106 176.300 0.041 0.000 1.071 174 M CA 2.400 57.724 55.300 0.040 0.000 1.109 174 M CB -0.291 32.340 32.600 0.052 0.000 1.313 174 M HN 0.312 nan 8.290 nan 0.000 0.408 175 E N -0.509 119.732 120.200 0.068 0.000 2.150 175 E HA -0.222 4.128 4.350 0.000 0.000 0.193 175 E C 1.839 178.477 176.600 0.063 0.000 0.985 175 E CA 1.833 58.277 56.400 0.073 0.000 0.814 175 E CB -0.850 28.913 29.700 0.104 0.000 0.752 175 E HN 0.753 nan 8.360 nan 0.000 0.466 176 Q N -0.052 119.765 119.800 0.027 0.000 2.167 176 Q HA -0.023 4.317 4.340 0.000 0.000 0.202 176 Q C 2.268 178.290 176.000 0.037 0.000 0.970 176 Q CA 1.561 57.354 55.803 -0.018 0.000 0.855 176 Q CB -0.138 28.492 28.738 -0.179 0.000 0.911 176 Q HN 0.428 nan 8.270 nan 0.000 0.438 177 I N 0.088 120.690 120.570 0.053 0.000 2.353 177 I HA -0.216 3.954 4.170 0.000 0.000 0.248 177 I C 2.433 178.651 176.117 0.169 0.000 1.119 177 I CA 0.679 62.055 61.300 0.126 0.000 1.417 177 I CB -0.032 37.992 38.000 0.040 0.000 1.078 177 I HN 0.066 nan 8.210 nan 0.000 0.421 178 R N 1.543 122.095 120.500 0.087 0.000 2.090 178 R HA -0.149 4.191 4.340 0.000 0.000 0.228 178 R C 2.243 178.585 176.300 0.070 0.000 1.110 178 R CA 1.509 57.651 56.100 0.070 0.000 0.973 178 R CB -0.492 29.829 30.300 0.034 0.000 0.869 178 R HN 0.197 nan 8.270 nan 0.000 0.440 179 R N 0.036 120.572 120.500 0.059 0.000 2.066 179 R HA -0.118 4.222 4.340 0.000 0.000 0.232 179 R C 1.965 178.272 176.300 0.011 0.000 1.131 179 R CA 1.911 58.031 56.100 0.033 0.000 0.955 179 R CB -0.337 29.982 30.300 0.030 0.000 0.851 179 R HN 0.260 nan 8.270 nan 0.000 0.432 180 E N -0.276 119.934 120.200 0.017 0.000 2.150 180 E HA -0.119 4.231 4.350 0.000 0.000 0.193 180 E C -0.375 176.038 176.600 -0.312 0.000 0.985 180 E CA 1.202 57.523 56.400 -0.132 0.000 0.814 180 E CB 0.198 29.823 29.700 -0.125 0.000 0.752 180 E HN 0.556 nan 8.360 nan 0.000 0.466 181 H N -0.563 118.533 119.070 0.042 0.000 2.423 181 H HA 0.213 4.769 4.556 0.000 0.000 0.237 181 H C -1.961 173.370 175.328 0.005 0.000 1.391 181 H CA -1.847 54.217 56.048 0.028 0.000 1.453 181 H CB 1.266 31.038 29.762 0.016 0.000 1.484 181 H HN 0.092 nan 8.280 nan 0.000 0.505 182 P HA -0.148 nan 4.420 nan 0.000 0.221 182 P C 0.116 177.436 177.300 0.033 0.000 1.145 182 P CA 1.129 64.254 63.100 0.041 0.000 0.795 182 P CB 0.653 32.365 31.700 0.020 0.000 0.775 183 D N -0.557 119.870 120.400 0.045 0.000 2.388 183 D HA 0.125 4.765 4.640 0.000 0.000 0.221 183 D C 0.380 176.687 176.300 0.012 0.000 1.133 183 D CA -0.233 53.781 54.000 0.023 0.000 0.831 183 D CB 0.297 41.111 40.800 0.023 0.000 0.962 183 D HN 0.180 nan 8.370 nan 0.000 0.502 184 L N 1.533 122.767 121.223 0.018 0.000 2.276 184 L HA 0.176 4.517 4.340 0.000 0.000 0.286 184 L C -0.289 176.523 176.870 -0.096 0.000 1.061 184 L CA -0.465 54.355 54.840 -0.035 0.000 0.807 184 L CB 1.572 43.603 42.059 -0.047 0.000 1.177 184 L HN -0.298 nan 8.230 nan 0.000 0.429 185 V N 6.993 126.818 119.914 -0.148 0.000 2.485 185 V HA 0.080 4.200 4.120 0.000 0.000 0.287 185 V C 0.339 176.211 176.094 -0.370 0.000 1.022 185 V CA 0.060 62.192 62.300 -0.281 0.000 1.067 185 V CB 0.567 32.187 31.823 -0.339 0.000 0.967 185 V HN 0.551 nan 8.190 nan 0.000 0.479 186 L N 6.738 127.758 121.223 -0.340 0.000 2.318 186 L HA 0.483 4.823 4.340 0.000 0.000 0.277 186 L C -1.146 175.594 176.870 -0.216 0.000 1.008 186 L CA -0.596 54.103 54.840 -0.236 0.000 0.846 186 L CB 1.160 43.153 42.059 -0.109 0.000 1.220 186 L HN 0.574 nan 8.230 nan 0.000 0.423 187 Y N 2.574 122.859 120.300 -0.026 0.000 2.350 187 Y HA 0.172 4.722 4.550 0.000 0.000 0.340 187 Y C 0.618 176.505 175.900 -0.023 0.000 1.006 187 Y CA -0.546 57.540 58.100 -0.024 0.000 1.166 187 Y CB 0.626 39.032 38.460 -0.090 0.000 1.168 187 Y HN 0.550 nan 8.280 nan 0.000 0.502 188 N N 1.468 120.275 118.700 0.179 0.000 2.497 188 N HA 0.208 4.948 4.740 0.000 0.000 0.268 188 N C 0.952 176.529 175.510 0.110 0.000 1.171 188 N CA 0.371 53.504 53.050 0.137 0.000 0.948 188 N CB 0.834 39.408 38.487 0.144 0.000 1.069 188 N HN 0.882 nan 8.380 nan 0.000 0.460 189 G N 1.994 110.796 108.800 0.003 0.000 2.833 189 G HA2 -0.017 3.943 3.960 0.000 0.000 0.210 189 G HA3 -0.017 3.943 3.960 0.000 0.000 0.210 189 G C -0.488 174.304 174.900 -0.180 0.000 1.139 189 G CA 0.072 45.077 45.100 -0.158 0.000 0.771 189 G HN 0.526 nan 8.290 nan 0.000 0.535 190 Y N 2.338 122.684 120.300 0.076 0.000 2.518 190 Y HA 0.273 4.824 4.550 0.000 0.000 0.344 190 Y C 0.767 176.746 175.900 0.133 0.000 0.982 190 Y CA -1.759 56.390 58.100 0.082 0.000 1.234 190 Y CB 1.173 39.683 38.460 0.083 0.000 1.114 190 Y HN 0.023 nan 8.280 nan 0.000 0.515 191 D N 1.616 122.172 120.400 0.260 0.000 2.158 191 D HA -0.208 4.432 4.640 0.000 0.000 0.197 191 D C 1.331 177.844 176.300 0.355 0.000 0.995 191 D CA 1.566 55.718 54.000 0.254 0.000 0.846 191 D CB 0.077 40.974 40.800 0.162 0.000 0.941 191 D HN 0.609 nan 8.370 nan 0.000 0.456 192 E N 0.100 120.464 120.200 0.273 0.000 2.463 192 E HA -0.072 4.278 4.350 0.000 0.000 0.201 192 E C 1.583 178.299 176.600 0.193 0.000 1.045 192 E CA 0.499 57.019 56.400 0.200 0.000 0.872 192 E CB -0.360 29.405 29.700 0.108 0.000 0.797 192 E HN 0.622 nan 8.360 nan 0.000 0.538 193 I N -4.438 116.282 120.570 0.249 0.000 3.994 193 I HA 0.302 4.473 4.170 0.000 0.000 0.323 193 I C 0.964 177.227 176.117 0.243 0.000 1.501 193 I CA -0.544 60.877 61.300 0.202 0.000 1.112 193 I CB 0.061 38.148 38.000 0.145 0.000 1.254 193 I HN -0.170 nan 8.210 nan 0.000 0.495 194 F N 3.240 123.301 119.950 0.184 0.000 2.045 194 F HA -0.342 4.185 4.527 0.000 0.000 0.297 194 F C 2.505 178.386 175.800 0.136 0.000 1.114 194 F CA 2.771 60.884 58.000 0.187 0.000 1.207 194 F CB -0.257 38.924 39.000 0.302 0.000 0.964 194 F HN 0.244 nan 8.300 nan 0.000 0.486 195 A N -0.730 122.178 122.820 0.146 0.000 1.883 195 A HA -0.219 4.101 4.320 0.000 0.000 0.217 195 A C 2.368 179.921 177.584 -0.052 0.000 1.186 195 A CA 2.329 54.368 52.037 0.003 0.000 0.624 195 A CB -1.407 17.648 19.000 0.092 0.000 0.822 195 A HN 0.473 nan 8.150 nan 0.000 0.444 196 S N -0.598 115.107 115.700 0.009 0.000 2.382 196 S HA -0.051 4.419 4.470 0.000 0.000 0.228 196 S C 2.030 176.620 174.600 -0.017 0.000 1.027 196 S CA 1.088 59.292 58.200 0.006 0.000 0.991 196 S CB -0.591 62.631 63.200 0.037 0.000 0.823 196 S HN 0.794 nan 8.310 nan 0.000 0.469 197 G N 1.433 110.214 108.800 -0.031 0.000 2.408 197 G HA2 -0.094 3.866 3.960 0.000 0.000 0.217 197 G HA3 -0.094 3.866 3.960 0.000 0.000 0.217 197 G C 1.330 176.161 174.900 -0.114 0.000 1.150 197 G CA 0.417 45.492 45.100 -0.042 0.000 0.776 197 G HN 0.412 nan 8.290 nan 0.000 0.542 198 L N -0.410 120.671 121.223 -0.238 0.000 2.027 198 L HA -0.012 4.328 4.340 0.000 0.000 0.206 198 L C 2.698 179.497 176.870 -0.118 0.000 1.074 198 L CA 0.508 55.203 54.840 -0.241 0.000 0.745 198 L CB -0.415 41.417 42.059 -0.379 0.000 0.898 198 L HN 0.221 nan 8.230 nan 0.000 0.433 199 L N 0.481 121.652 121.223 -0.087 0.000 2.079 199 L HA -0.168 4.172 4.340 0.000 0.000 0.210 199 L C 2.518 179.375 176.870 -0.022 0.000 1.081 199 L CA 2.024 56.839 54.840 -0.042 0.000 0.752 199 L CB -0.722 41.322 42.059 -0.024 0.000 0.896 199 L HN 0.157 nan 8.230 nan 0.000 0.433 200 A N -1.611 121.200 122.820 -0.015 0.000 2.119 200 A HA 0.320 4.640 4.320 0.000 0.000 0.217 200 A C 1.841 179.430 177.584 0.009 0.000 1.153 200 A CA 1.126 53.170 52.037 0.011 0.000 0.692 200 A CB -0.623 18.395 19.000 0.030 0.000 0.799 200 A HN 0.788 nan 8.150 nan 0.000 0.458 201 G N -2.880 105.910 108.800 -0.015 0.000 2.425 201 G HA2 0.264 4.224 3.960 0.000 0.000 0.177 201 G HA3 0.264 4.224 3.960 0.000 0.000 0.177 201 G C 0.388 175.268 174.900 -0.033 0.000 0.999 201 G CA -0.005 45.087 45.100 -0.014 0.000 0.723 201 G HN 1.347 nan 8.290 nan 0.000 0.491 202 A N 0.517 123.307 122.820 -0.050 0.000 2.531 202 A HA 0.481 4.802 4.320 0.000 0.000 0.236 202 A C 1.048 178.583 177.584 -0.082 0.000 1.062 202 A CA 1.281 53.279 52.037 -0.065 0.000 0.760 202 A CB 0.341 19.293 19.000 -0.080 0.000 0.995 202 A HN 0.217 nan 8.150 nan 0.000 0.501 203 D N 0.402 120.752 120.400 -0.083 0.000 2.346 203 D HA 0.348 4.988 4.640 0.000 0.000 0.206 203 D C 0.848 177.132 176.300 -0.027 0.000 1.001 203 D CA 1.708 55.661 54.000 -0.078 0.000 0.871 203 D CB 0.339 41.057 40.800 -0.136 0.000 0.943 203 D HN 0.865 nan 8.370 nan 0.000 0.518 204 G N -2.047 106.767 108.800 0.025 0.000 2.393 204 G HA2 0.505 4.465 3.960 0.000 0.000 0.264 204 G HA3 0.505 4.465 3.960 0.000 0.000 0.264 204 G C -0.706 174.428 174.900 0.390 0.000 1.221 204 G CA -0.182 45.045 45.100 0.212 0.000 0.912 204 G HN 0.330 nan 8.290 nan 0.000 0.483 205 G N -1.143 108.005 108.800 0.579 0.000 2.673 205 G HA2 0.620 4.580 3.960 0.000 0.000 0.292 205 G HA3 0.620 4.580 3.960 0.000 0.000 0.292 205 G C -1.853 173.215 174.900 0.279 0.000 1.450 205 G CA -0.570 44.857 45.100 0.544 0.000 0.837 205 G HN 0.749 nan 8.290 nan 0.000 0.505 206 I N 0.452 120.936 120.570 -0.143 0.000 2.498 206 I HA 0.741 4.911 4.170 0.000 0.000 0.290 206 I C 0.310 175.877 176.117 -0.917 0.000 1.032 206 I CA -0.611 60.335 61.300 -0.589 0.000 1.073 206 I CB 2.479 39.994 38.000 -0.808 0.000 1.251 206 I HN 0.853 nan 8.210 nan 0.000 0.426 207 G N 2.466 110.363 108.800 -1.506 0.000 2.703 207 G HA2 0.332 4.292 3.960 0.000 0.000 0.294 207 G HA3 0.332 4.292 3.960 0.000 0.000 0.294 207 G C -0.138 174.268 174.900 -0.824 0.000 1.451 207 G CA -0.303 44.045 45.100 -1.254 0.000 0.869 207 G HN 0.475 nan 8.290 nan 0.000 0.516 208 S N -0.226 115.256 115.700 -0.363 0.000 2.355 208 S HA -0.135 4.335 4.470 0.000 0.000 0.222 208 S C 2.735 177.312 174.600 -0.038 0.000 1.031 208 S CA 2.165 60.287 58.200 -0.130 0.000 0.993 208 S CB -0.285 62.949 63.200 0.056 0.000 0.859 208 S HN 1.112 nan 8.310 nan 0.000 0.453 209 T N -0.784 113.781 114.554 0.018 0.000 3.113 209 T HA -0.028 4.322 4.350 0.000 0.000 0.263 209 T C 1.306 176.159 174.700 0.254 0.000 1.143 209 T CA 0.583 62.774 62.100 0.150 0.000 1.090 209 T CB -0.539 68.457 68.868 0.214 0.000 0.922 209 T HN 0.304 nan 8.240 nan 0.000 0.521 210 Y N 2.409 122.642 120.300 -0.111 0.000 2.403 210 Y HA 0.059 4.609 4.550 0.000 0.000 0.291 210 Y C 2.418 178.306 175.900 -0.019 0.000 1.143 210 Y CA -0.468 57.577 58.100 -0.092 0.000 1.257 210 Y CB -1.012 37.335 38.460 -0.188 0.000 0.984 210 Y HN 0.362 nan 8.280 nan 0.000 0.550 211 N N 0.566 119.366 118.700 0.166 0.000 2.166 211 N HA -0.143 4.597 4.740 0.000 0.000 0.186 211 N C 1.783 177.452 175.510 0.264 0.000 1.019 211 N CA 1.973 55.128 53.050 0.176 0.000 0.856 211 N CB -0.161 38.406 38.487 0.132 0.000 0.993 211 N HN 0.550 nan 8.380 nan 0.000 0.426 212 I N -2.401 118.290 120.570 0.202 0.000 3.939 212 I HA 0.207 4.377 4.170 0.000 0.000 0.313 212 I C 0.981 177.080 176.117 -0.031 0.000 1.274 212 I CA 0.291 61.734 61.300 0.238 0.000 1.301 212 I CB 0.167 38.278 38.000 0.184 0.000 1.105 212 I HN -0.094 nan 8.210 nan 0.000 0.427 213 M N -0.141 119.297 119.600 -0.270 0.000 3.731 213 M HA 0.562 5.042 4.480 0.000 0.000 0.442 213 M C 0.838 176.695 176.300 -0.738 0.000 1.776 213 M CA -0.229 54.466 55.300 -1.008 0.000 0.646 213 M CB 0.360 32.454 32.600 -0.844 0.000 1.439 213 M HN -0.050 nan 8.290 nan 0.000 0.523 214 G N 1.433 110.061 108.800 -0.287 0.000 2.462 214 G HA2 -0.213 3.747 3.960 0.000 0.000 0.220 214 G HA3 -0.213 3.747 3.960 0.000 0.000 0.220 214 G C 0.931 175.739 174.900 -0.153 0.000 1.121 214 G CA 1.205 46.231 45.100 -0.123 0.000 0.758 214 G HN 0.964 nan 8.290 nan 0.000 0.559 215 W N 0.724 121.956 121.300 -0.112 0.000 2.392 215 W HA 0.122 4.782 4.660 0.000 0.000 0.279 215 W C 2.252 178.672 176.519 -0.166 0.000 1.225 215 W CA 0.491 57.763 57.345 -0.122 0.000 1.233 215 W CB -0.215 29.185 29.460 -0.101 0.000 1.122 215 W HN 0.019 nan 8.180 nan 0.000 0.561 216 R N -0.543 119.542 120.500 -0.690 0.000 2.092 216 R HA -0.122 4.218 4.340 0.000 0.000 0.231 216 R C 2.029 177.975 176.300 -0.591 0.000 1.119 216 R CA 1.714 57.444 56.100 -0.617 0.000 0.970 216 R CB -0.786 29.004 30.300 -0.849 0.000 0.864 216 R HN 0.263 nan 8.270 nan 0.000 0.440 217 Y N 0.746 120.756 120.300 -0.484 0.000 2.263 217 Y HA -0.126 4.424 4.550 0.000 0.000 0.292 217 Y C 2.555 178.268 175.900 -0.311 0.000 1.130 217 Y CA 0.844 58.555 58.100 -0.649 0.000 1.179 217 Y CB -0.153 37.528 38.460 -1.298 0.000 0.998 217 Y HN -0.044 nan 8.280 nan 0.000 0.532 218 Q N -0.348 119.390 119.800 -0.102 0.000 2.124 218 Q HA -0.104 4.237 4.340 0.000 0.000 0.202 218 Q C 2.565 178.590 176.000 0.042 0.000 0.977 218 Q CA 1.370 57.179 55.803 0.010 0.000 0.850 218 Q CB -0.900 27.857 28.738 0.031 0.000 0.901 218 Q HN 0.599 nan 8.270 nan 0.000 0.429 219 G N 0.637 109.441 108.800 0.007 0.000 2.408 219 G HA2 -0.176 3.784 3.960 0.000 0.000 0.217 219 G HA3 -0.176 3.784 3.960 0.000 0.000 0.217 219 G C 1.558 176.484 174.900 0.044 0.000 1.150 219 G CA 0.340 45.455 45.100 0.025 0.000 0.776 219 G HN 0.295 nan 8.290 nan 0.000 0.542 220 I N 0.259 120.866 120.570 0.063 0.000 2.315 220 I HA -0.126 4.044 4.170 0.000 0.000 0.248 220 I C 2.726 178.952 176.117 0.181 0.000 1.117 220 I CA 0.275 61.664 61.300 0.148 0.000 1.404 220 I CB -0.129 38.046 38.000 0.290 0.000 1.071 220 I HN 0.022 nan 8.210 nan 0.000 0.419 221 V N 1.097 121.152 119.914 0.235 0.000 2.261 221 V HA -0.338 3.782 4.120 0.000 0.000 0.246 221 V C 2.560 178.709 176.094 0.092 0.000 1.047 221 V CA 2.119 64.523 62.300 0.174 0.000 1.015 221 V CB -0.626 31.315 31.823 0.197 0.000 0.642 221 V HN 0.414 nan 8.190 nan 0.000 0.446 222 K N 0.016 120.463 120.400 0.079 0.000 2.063 222 K HA -0.220 4.100 4.320 0.000 0.000 0.208 222 K C 2.156 178.781 176.600 0.042 0.000 1.048 222 K CA 1.723 58.042 56.287 0.052 0.000 0.928 222 K CB -0.362 32.165 32.500 0.045 0.000 0.713 222 K HN 0.433 nan 8.250 nan 0.000 0.442 223 A N 1.255 124.102 122.820 0.045 0.000 1.877 223 A HA -0.127 4.193 4.320 0.000 0.000 0.216 223 A C 2.115 179.716 177.584 0.028 0.000 1.186 223 A CA 1.385 53.442 52.037 0.034 0.000 0.620 223 A CB -0.607 18.413 19.000 0.034 0.000 0.822 223 A HN 0.333 nan 8.150 nan 0.000 0.443 224 L N -0.720 120.522 121.223 0.032 0.000 2.141 224 L HA -0.142 4.198 4.340 0.000 0.000 0.209 224 L C 2.551 179.430 176.870 0.015 0.000 1.094 224 L CA 1.689 56.539 54.840 0.018 0.000 0.763 224 L CB -0.400 41.663 42.059 0.007 0.000 0.908 224 L HN 0.464 nan 8.230 nan 0.000 0.437 225 K N 0.199 120.612 120.400 0.022 0.000 2.362 225 K HA -0.122 4.198 4.320 0.000 0.000 0.200 225 K C 0.923 177.533 176.600 0.016 0.000 1.046 225 K CA 0.943 57.242 56.287 0.019 0.000 0.952 225 K CB 0.327 32.843 32.500 0.026 0.000 0.753 225 K HN 0.206 nan 8.250 nan 0.000 0.466 226 E N -0.420 119.790 120.200 0.017 0.000 2.558 226 E HA 0.092 4.442 4.350 0.000 0.000 0.205 226 E C 0.460 177.067 176.600 0.012 0.000 1.006 226 E CA 0.307 56.715 56.400 0.014 0.000 0.961 226 E CB 0.911 30.621 29.700 0.016 0.000 1.044 226 E HN 0.475 nan 8.360 nan 0.000 0.465 227 G N 2.728 111.534 108.800 0.011 0.000 2.244 227 G HA2 -0.312 3.648 3.960 0.000 0.000 0.274 227 G HA3 -0.312 3.648 3.960 0.000 0.000 0.274 227 G C 0.246 175.151 174.900 0.010 0.000 1.002 227 G CA 0.907 46.012 45.100 0.009 0.000 0.740 227 G HN 0.280 nan 8.290 nan 0.000 0.516 228 D N 0.461 120.869 120.400 0.012 0.000 2.741 228 D HA 0.273 4.913 4.640 0.000 0.000 0.233 228 D C 2.093 178.401 176.300 0.014 0.000 1.160 228 D CA -0.318 53.689 54.000 0.012 0.000 1.003 228 D CB -0.768 40.041 40.800 0.014 0.000 1.064 228 D HN 0.547 nan 8.370 nan 0.000 0.503 229 I N -0.942 119.635 120.570 0.012 0.000 2.850 229 I HA -0.197 3.973 4.170 0.000 0.000 0.266 229 I C 1.592 177.717 176.117 0.013 0.000 1.257 229 I CA 0.871 62.179 61.300 0.013 0.000 1.465 229 I CB 0.078 38.084 38.000 0.010 0.000 1.091 229 I HN 0.110 nan 8.210 nan 0.000 0.467 230 Q N 1.925 121.732 119.800 0.011 0.000 2.049 230 Q HA -0.138 4.202 4.340 0.000 0.000 0.198 230 Q C 2.363 178.370 176.000 0.011 0.000 0.971 230 Q CA 2.987 58.796 55.803 0.010 0.000 0.833 230 Q CB -0.499 28.244 28.738 0.009 0.000 0.896 230 Q HN 0.753 nan 8.270 nan 0.000 0.434 231 T N -2.626 111.936 114.554 0.012 0.000 2.985 231 T HA 0.148 4.498 4.350 0.000 0.000 0.266 231 T C 1.843 176.551 174.700 0.012 0.000 1.076 231 T CA 0.768 62.875 62.100 0.012 0.000 1.135 231 T CB -0.377 68.499 68.868 0.013 0.000 0.890 231 T HN 0.237 nan 8.240 nan 0.000 0.480 232 A N 2.014 124.846 122.820 0.019 0.000 1.908 232 A HA -0.148 4.172 4.320 0.000 0.000 0.218 232 A C 2.454 180.054 177.584 0.027 0.000 1.181 232 A CA 1.622 53.677 52.037 0.030 0.000 0.627 232 A CB -0.773 18.248 19.000 0.036 0.000 0.818 232 A HN 0.649 nan 8.150 nan 0.000 0.445 233 Q N -0.926 118.887 119.800 0.021 0.000 2.172 233 Q HA -0.114 4.226 4.340 0.000 0.000 0.200 233 Q C 2.131 178.137 176.000 0.010 0.000 0.964 233 Q CA 1.069 56.884 55.803 0.020 0.000 0.855 233 Q CB -0.142 28.606 28.738 0.017 0.000 0.918 233 Q HN 0.500 nan 8.270 nan 0.000 0.444 234 K N 1.655 122.058 120.400 0.005 0.000 2.002 234 K HA -0.130 4.190 4.320 0.000 0.000 0.209 234 K C 1.945 178.534 176.600 -0.018 0.000 1.048 234 K CA 1.196 57.481 56.287 -0.002 0.000 0.930 234 K CB -0.398 32.102 32.500 0.001 0.000 0.714 234 K HN 0.224 nan 8.250 nan 0.000 0.438 235 L N 0.873 122.079 121.223 -0.029 0.000 2.012 235 L HA -0.229 4.111 4.340 0.000 0.000 0.210 235 L C 2.869 179.679 176.870 -0.100 0.000 1.073 235 L CA 1.651 56.444 54.840 -0.078 0.000 0.748 235 L CB -0.482 41.526 42.059 -0.086 0.000 0.891 235 L HN 0.277 nan 8.230 nan 0.000 0.431 236 Q N -0.277 119.501 119.800 -0.037 0.000 2.124 236 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 236 Q C 2.048 178.046 176.000 -0.003 0.000 0.977 236 Q CA 2.301 58.104 55.803 0.001 0.000 0.850 236 Q CB -0.287 28.492 28.738 0.068 0.000 0.901 236 Q HN 0.345 nan 8.270 nan 0.000 0.429 237 T N 0.926 115.478 114.554 -0.004 0.000 2.746 237 T HA -0.122 4.228 4.350 0.000 0.000 0.267 237 T C 1.348 176.040 174.700 -0.013 0.000 1.039 237 T CA 1.369 63.469 62.100 0.000 0.000 1.142 237 T CB -0.167 68.703 68.868 0.003 0.000 0.866 237 T HN 0.301 nan 8.240 nan 0.000 0.444 238 E N 0.633 120.810 120.200 -0.037 0.000 2.072 238 E HA -0.070 4.280 4.350 0.000 0.000 0.191 238 E C 2.589 179.151 176.600 -0.065 0.000 0.985 238 E CA 0.651 57.023 56.400 -0.047 0.000 0.801 238 E CB -0.763 28.900 29.700 -0.063 0.000 0.750 238 E HN 0.495 nan 8.360 nan 0.000 0.452 239 C N 1.131 120.365 119.300 -0.110 0.000 2.413 239 C HA -0.110 4.350 4.460 0.000 0.000 0.276 239 C C 2.366 177.360 174.990 0.005 0.000 1.248 239 C CA 0.711 59.667 59.018 -0.103 0.000 1.742 239 C CB -1.365 26.271 27.740 -0.173 0.000 2.017 239 C HN 0.510 nan 8.230 nan 0.000 0.481 240 N N 0.244 118.957 118.700 0.022 0.000 2.309 240 N HA -0.115 4.625 4.740 0.000 0.000 0.182 240 N C 1.684 177.212 175.510 0.030 0.000 1.018 240 N CA 0.809 53.885 53.050 0.043 0.000 0.876 240 N CB -0.094 38.419 38.487 0.044 0.000 0.972 240 N HN 0.622 nan 8.380 nan 0.000 0.434 241 K N 0.573 120.983 120.400 0.017 0.000 2.097 241 K HA -0.033 4.287 4.320 0.000 0.000 0.205 241 K C 2.006 178.621 176.600 0.024 0.000 1.050 241 K CA 0.722 57.019 56.287 0.018 0.000 0.938 241 K CB 0.041 32.548 32.500 0.012 0.000 0.718 241 K HN -0.023 nan 8.250 nan 0.000 0.442 242 V N 1.643 121.570 119.914 0.022 0.000 2.283 242 V HA -0.218 3.903 4.120 0.000 0.000 0.243 242 V C 2.142 178.265 176.094 0.049 0.000 1.039 242 V CA 1.551 63.871 62.300 0.033 0.000 1.016 242 V CB -0.319 31.517 31.823 0.020 0.000 0.650 242 V HN 0.245 nan 8.190 nan 0.000 0.449 243 I N 0.228 120.834 120.570 0.060 0.000 2.208 243 I HA -0.287 3.883 4.170 0.000 0.000 0.245 243 I C 2.256 178.403 176.117 0.051 0.000 1.097 243 I CA 1.712 63.055 61.300 0.072 0.000 1.363 243 I CB -0.506 37.551 38.000 0.096 0.000 1.051 243 I HN 0.326 nan 8.210 nan 0.000 0.413 244 D N 0.555 120.979 120.400 0.040 0.000 2.116 244 D HA -0.222 4.418 4.640 0.000 0.000 0.193 244 D C 1.938 178.256 176.300 0.029 0.000 0.998 244 D CA 1.295 55.312 54.000 0.029 0.000 0.836 244 D CB -0.261 40.554 40.800 0.024 0.000 0.951 244 D HN 0.184 nan 8.370 nan 0.000 0.449 245 L N 0.203 121.447 121.223 0.034 0.000 2.056 245 L HA -0.044 4.296 4.340 0.000 0.000 0.207 245 L C 2.063 178.956 176.870 0.038 0.000 1.078 245 L CA 1.350 56.212 54.840 0.037 0.000 0.749 245 L CB -0.486 41.599 42.059 0.043 0.000 0.901 245 L HN 0.067 nan 8.230 nan 0.000 0.433 246 L N -0.895 120.355 121.223 0.044 0.000 2.079 246 L HA -0.250 4.090 4.340 0.000 0.000 0.210 246 L C 2.549 179.434 176.870 0.024 0.000 1.081 246 L CA 1.513 56.378 54.840 0.042 0.000 0.752 246 L CB -0.550 41.543 42.059 0.057 0.000 0.896 246 L HN 0.291 nan 8.230 nan 0.000 0.433 247 I N -0.240 120.343 120.570 0.022 0.000 2.252 247 I HA -0.280 3.890 4.170 0.000 0.000 0.245 247 I C 2.508 178.629 176.117 0.006 0.000 1.102 247 I CA 1.349 62.653 61.300 0.008 0.000 1.385 247 I CB -0.161 37.845 38.000 0.010 0.000 1.064 247 I HN 0.207 nan 8.210 nan 0.000 0.414 248 K N 0.101 120.510 120.400 0.014 0.000 2.057 248 K HA -0.156 4.164 4.320 0.000 0.000 0.206 248 K C 2.066 178.677 176.600 0.018 0.000 1.050 248 K CA 2.016 58.312 56.287 0.015 0.000 0.935 248 K CB -0.348 32.164 32.500 0.019 0.000 0.715 248 K HN 0.464 nan 8.250 nan 0.000 0.439 249 T N -2.303 112.265 114.554 0.024 0.000 3.043 249 T HA 0.147 4.497 4.350 0.000 0.000 0.263 249 T C 0.800 175.514 174.700 0.023 0.000 1.094 249 T CA 0.367 62.484 62.100 0.029 0.000 1.127 249 T CB 0.211 69.103 68.868 0.041 0.000 0.905 249 T HN 0.286 nan 8.240 nan 0.000 0.490 250 G N 0.449 109.252 108.800 0.005 0.000 3.438 250 G HA2 -0.019 3.941 3.960 0.000 0.000 0.684 250 G HA3 -0.019 3.941 3.960 0.000 0.000 0.684 250 G C 0.187 175.060 174.900 -0.045 0.000 1.192 250 G CA -0.365 44.725 45.100 -0.017 0.000 1.013 250 G HN 0.268 nan 8.290 nan 0.000 0.530 251 I N 2.185 122.682 120.570 -0.121 0.000 2.113 251 I HA -0.133 4.037 4.170 0.000 0.000 0.238 251 I C 2.624 178.780 176.117 0.066 0.000 1.070 251 I CA 1.450 62.713 61.300 -0.062 0.000 1.332 251 I CB -0.382 37.557 38.000 -0.101 0.000 1.044 251 I HN 0.519 nan 8.210 nan 0.000 0.402 252 F N 1.611 121.511 119.950 -0.085 0.000 2.102 252 F HA -0.197 4.330 4.527 0.000 0.000 0.298 252 F C 2.766 178.490 175.800 -0.127 0.000 1.105 252 F CA 1.524 59.434 58.000 -0.150 0.000 1.239 252 F CB -1.392 37.418 39.000 -0.317 0.000 0.991 252 F HN 0.147 nan 8.300 nan 0.000 0.474 253 R N 0.175 120.708 120.500 0.055 0.000 2.115 253 R HA 0.008 4.348 4.340 0.000 0.000 0.230 253 R C 2.410 178.721 176.300 0.018 0.000 1.111 253 R CA 1.387 57.499 56.100 0.020 0.000 0.976 253 R CB -1.504 28.808 30.300 0.020 0.000 0.870 253 R HN 0.265 nan 8.270 nan 0.000 0.445 254 G N 1.789 110.610 108.800 0.035 0.000 2.402 254 G HA2 -0.149 3.811 3.960 0.000 0.000 0.216 254 G HA3 -0.149 3.811 3.960 0.000 0.000 0.216 254 G C 1.522 176.451 174.900 0.049 0.000 1.162 254 G CA 0.583 45.709 45.100 0.043 0.000 0.777 254 G HN 0.166 nan 8.290 nan 0.000 0.539 255 L N 0.001 121.264 121.223 0.066 0.000 2.017 255 L HA -0.071 4.269 4.340 0.000 0.000 0.208 255 L C 2.965 179.850 176.870 0.026 0.000 1.073 255 L CA 1.355 56.235 54.840 0.066 0.000 0.745 255 L CB -0.299 41.811 42.059 0.086 0.000 0.894 255 L HN 0.170 nan 8.230 nan 0.000 0.432 256 K N -0.753 119.648 120.400 0.000 0.000 2.147 256 K HA -0.126 4.194 4.320 0.000 0.000 0.205 256 K C 2.058 178.608 176.600 -0.083 0.000 1.049 256 K CA 1.687 57.948 56.287 -0.044 0.000 0.936 256 K CB -0.216 32.252 32.500 -0.053 0.000 0.722 256 K HN 0.295 nan 8.250 nan 0.000 0.446 257 T N 0.859 115.352 114.554 -0.102 0.000 2.777 257 T HA -0.086 4.264 4.350 0.000 0.000 0.266 257 T C 2.013 176.553 174.700 -0.267 0.000 1.040 257 T CA 1.001 62.949 62.100 -0.254 0.000 1.141 257 T CB -0.110 68.657 68.868 -0.167 0.000 0.868 257 T HN -0.063 nan 8.240 nan 0.000 0.444 258 V N 1.636 121.540 119.914 -0.017 0.000 2.295 258 V HA -0.130 3.990 4.120 0.000 0.000 0.246 258 V C 2.492 178.614 176.094 0.045 0.000 1.049 258 V CA 1.531 63.897 62.300 0.110 0.000 1.024 258 V CB -0.695 31.205 31.823 0.127 0.000 0.648 258 V HN 0.420 nan 8.190 nan 0.000 0.447 259 L N -0.484 120.730 121.223 -0.015 0.000 2.127 259 L HA -0.231 4.109 4.340 0.000 0.000 0.211 259 L C 2.590 179.394 176.870 -0.110 0.000 1.089 259 L CA 1.946 56.730 54.840 -0.094 0.000 0.757 259 L CB -0.810 41.195 42.059 -0.090 0.000 0.899 259 L HN 0.520 nan 8.230 nan 0.000 0.434 260 H N -0.776 118.174 119.070 -0.200 0.000 2.363 260 H HA -0.185 4.371 4.556 0.000 0.000 0.301 260 H C 2.092 177.363 175.328 -0.094 0.000 1.074 260 H CA 1.686 57.611 56.048 -0.205 0.000 1.354 260 H CB 0.084 29.655 29.762 -0.319 0.000 1.397 260 H HN 0.247 nan 8.280 nan 0.000 0.516 261 Y N 0.445 120.685 120.300 -0.100 0.000 2.421 261 Y HA -0.068 4.482 4.550 0.000 0.000 0.292 261 Y C 2.332 178.148 175.900 -0.139 0.000 1.136 261 Y CA 0.645 58.665 58.100 -0.133 0.000 1.255 261 Y CB -0.307 38.149 38.460 -0.006 0.000 0.991 261 Y HN 0.223 nan 8.280 nan 0.000 0.552 262 M N -0.403 119.194 119.600 -0.006 0.000 2.505 262 M HA 0.024 4.504 4.480 0.000 0.000 0.230 262 M C -0.209 175.995 176.300 -0.161 0.000 1.153 262 M CA 0.430 55.684 55.300 -0.078 0.000 0.997 262 M CB 0.122 32.638 32.600 -0.139 0.000 1.606 262 M HN 0.022 nan 8.290 nan 0.000 0.481 263 D N -0.864 119.432 120.400 -0.174 0.000 2.983 263 D HA -0.162 4.478 4.640 0.000 0.000 0.225 263 D C 0.887 177.079 176.300 -0.179 0.000 1.174 263 D CA 0.466 54.361 54.000 -0.175 0.000 0.831 263 D CB -1.374 39.355 40.800 -0.118 0.000 1.104 263 D HN 0.232 nan 8.370 nan 0.000 0.421 264 V N -0.140 119.625 119.914 -0.247 0.000 2.426 264 V HA 0.017 4.137 4.120 0.000 0.000 0.242 264 V C 1.497 177.502 176.094 -0.147 0.000 1.036 264 V CA 1.415 63.553 62.300 -0.269 0.000 1.044 264 V CB -0.045 31.471 31.823 -0.513 0.000 0.688 264 V HN 0.410 nan 8.190 nan 0.000 0.462 265 I N -2.980 117.525 120.570 -0.108 0.000 2.493 265 I HA 0.477 4.647 4.170 0.000 0.000 0.298 265 I C 1.041 177.196 176.117 0.064 0.000 0.998 265 I CA -0.245 61.032 61.300 -0.039 0.000 1.137 265 I CB 2.111 40.078 38.000 -0.054 0.000 1.310 265 I HN -0.147 nan 8.210 nan 0.000 0.445 266 S N 3.415 119.148 115.700 0.056 0.000 2.383 266 S HA 0.041 4.511 4.470 0.000 0.000 0.227 266 S C 0.656 175.336 174.600 0.133 0.000 1.026 266 S CA 0.703 58.970 58.200 0.113 0.000 0.981 266 S CB -0.150 63.078 63.200 0.047 0.000 0.818 266 S HN 0.551 nan 8.310 nan 0.000 0.472 267 V N 2.845 122.766 119.914 0.011 0.000 2.569 267 V HA 0.305 4.425 4.120 0.000 0.000 0.301 267 V C -2.262 173.747 176.094 -0.142 0.000 1.044 267 V CA -1.578 60.654 62.300 -0.114 0.000 0.874 267 V CB 2.081 33.882 31.823 -0.037 0.000 1.002 267 V HN 0.062 nan 8.190 nan 0.000 0.424 268 P HA 0.132 nan 4.420 nan 0.000 0.255 268 P C -0.072 177.179 177.300 -0.082 0.000 1.427 268 P CA 0.042 63.031 63.100 -0.186 0.000 0.863 268 P CB 0.372 31.892 31.700 -0.301 0.000 1.444 269 L N 0.116 121.326 121.223 -0.021 0.000 2.418 269 L HA 0.246 4.586 4.340 0.000 0.000 0.265 269 L C 0.889 177.855 176.870 0.161 0.000 1.143 269 L CA -0.162 54.709 54.840 0.051 0.000 0.809 269 L CB 0.795 42.885 42.059 0.052 0.000 1.124 269 L HN 0.075 nan 8.230 nan 0.000 0.456 270 C N 1.620 121.009 119.300 0.149 0.000 2.486 270 C HA 0.550 5.010 4.460 0.000 0.000 0.348 270 C C 0.653 175.735 174.990 0.153 0.000 1.203 270 C CA -0.958 58.178 59.018 0.198 0.000 1.911 270 C CB 2.002 29.757 27.740 0.025 0.000 2.340 270 C HN 0.701 nan 8.230 nan 0.000 0.511 271 R N 1.417 121.968 120.500 0.085 0.000 2.531 271 R HA 0.265 4.605 4.340 0.000 0.000 0.273 271 R C -0.248 176.144 176.300 0.153 0.000 1.070 271 R CA -0.526 55.543 56.100 -0.052 0.000 1.112 271 R CB 0.428 30.534 30.300 -0.322 0.000 1.049 271 R HN 0.529 nan 8.270 nan 0.000 0.508 272 K N 2.733 123.159 120.400 0.043 0.000 2.414 272 K HA 0.034 4.354 4.320 0.000 0.000 0.272 272 K C -1.258 175.346 176.600 0.007 0.000 0.993 272 K CA -1.117 55.192 56.287 0.036 0.000 0.964 272 K CB 0.355 32.852 32.500 -0.004 0.000 0.925 272 K HN 0.470 nan 8.250 nan 0.000 0.487 273 P HA -0.006 nan 4.420 nan 0.000 0.245 273 P C -0.151 177.080 177.300 -0.115 0.000 1.212 273 P CA 0.091 63.126 63.100 -0.108 0.000 0.774 273 P CB 0.167 31.778 31.700 -0.149 0.000 0.999 274 F N 1.394 121.360 119.950 0.027 0.000 2.572 274 F HA 0.299 4.827 4.527 0.000 0.000 0.370 274 F C 1.860 177.671 175.800 0.019 0.000 1.103 274 F CA 0.574 58.593 58.000 0.032 0.000 1.286 274 F CB 0.130 39.175 39.000 0.076 0.000 1.105 274 F HN -0.076 nan 8.300 nan 0.000 0.583 275 G N 2.748 111.657 108.800 0.183 0.000 2.531 275 G HA2 0.619 4.579 3.960 0.000 0.000 0.313 275 G HA3 0.619 4.579 3.960 0.000 0.000 0.313 275 G C -2.688 172.275 174.900 0.105 0.000 1.238 275 G CA -1.434 43.729 45.100 0.106 0.000 0.994 275 G HN 0.411 nan 8.290 nan 0.000 0.493 276 P HA 0.235 nan 4.420 nan 0.000 0.274 276 P C -0.053 177.274 177.300 0.045 0.000 1.246 276 P CA -0.361 62.767 63.100 0.047 0.000 0.795 276 P CB 1.130 32.847 31.700 0.029 0.000 1.006 277 V N 1.775 121.709 119.914 0.035 0.000 2.655 277 V HA -0.032 4.088 4.120 0.000 0.000 0.300 277 V C 1.109 177.227 176.094 0.040 0.000 1.044 277 V CA 0.235 62.558 62.300 0.038 0.000 1.095 277 V CB -0.217 31.626 31.823 0.034 0.000 0.952 277 V HN 0.610 nan 8.190 nan 0.000 0.485 278 D N 3.605 124.029 120.400 0.041 0.000 2.450 278 D HA -0.004 4.636 4.640 0.000 0.000 0.247 278 D C 1.265 177.592 176.300 0.044 0.000 1.162 278 D CA 0.212 54.234 54.000 0.037 0.000 0.879 278 D CB 0.946 41.766 40.800 0.033 0.000 1.163 278 D HN 0.684 nan 8.370 nan 0.000 0.472 279 E N 2.833 123.058 120.200 0.041 0.000 2.147 279 E HA -0.250 4.100 4.350 0.000 0.000 0.199 279 E C 1.501 178.130 176.600 0.047 0.000 1.005 279 E CA 1.192 57.621 56.400 0.048 0.000 0.810 279 E CB 0.123 29.846 29.700 0.039 0.000 0.736 279 E HN 0.534 nan 8.360 nan 0.000 0.460 280 K N -0.070 120.353 120.400 0.038 0.000 2.280 280 K HA -0.105 4.215 4.320 0.000 0.000 0.202 280 K C 1.873 178.497 176.600 0.040 0.000 1.047 280 K CA 0.944 57.252 56.287 0.034 0.000 0.942 280 K CB -0.023 32.493 32.500 0.027 0.000 0.739 280 K HN 0.216 nan 8.250 nan 0.000 0.457 281 C N 0.518 119.848 119.300 0.050 0.000 2.594 281 C HA 0.166 4.626 4.460 0.000 0.000 0.265 281 C C 2.228 177.268 174.990 0.083 0.000 1.351 281 C CA -0.241 58.812 59.018 0.059 0.000 1.744 281 C CB -0.712 27.063 27.740 0.059 0.000 1.890 281 C HN 0.407 nan 8.230 nan 0.000 0.551 282 L N 1.458 122.738 121.223 0.096 0.000 2.046 282 L HA -0.106 4.234 4.340 0.000 0.000 0.208 282 L C -0.299 176.623 176.870 0.088 0.000 1.077 282 L CA 1.799 56.724 54.840 0.142 0.000 0.747 282 L CB -1.864 40.285 42.059 0.150 0.000 0.896 282 L HN 0.190 nan 8.230 nan 0.000 0.432 283 P HA -0.191 nan 4.420 nan 0.000 0.215 283 P C 1.316 178.625 177.300 0.015 0.000 1.157 283 P CA 1.396 64.501 63.100 0.008 0.000 0.874 283 P CB 0.083 31.789 31.700 0.010 0.000 0.790 284 E N -0.916 119.307 120.200 0.039 0.000 2.106 284 E HA -0.105 4.245 4.350 0.000 0.000 0.192 284 E C 1.996 178.638 176.600 0.070 0.000 0.984 284 E CA 0.775 57.202 56.400 0.046 0.000 0.806 284 E CB -0.536 29.192 29.700 0.047 0.000 0.750 284 E HN 0.208 nan 8.360 nan 0.000 0.458 285 L N 0.889 122.178 121.223 0.111 0.000 2.056 285 L HA -0.182 4.158 4.340 0.000 0.000 0.207 285 L C 2.345 179.330 176.870 0.191 0.000 1.078 285 L CA 1.151 56.098 54.840 0.178 0.000 0.749 285 L CB -0.289 41.921 42.059 0.250 0.000 0.901 285 L HN 0.036 nan 8.230 nan 0.000 0.433 286 K N 0.141 120.578 120.400 0.061 0.000 2.057 286 K HA -0.149 4.171 4.320 0.000 0.000 0.207 286 K C 2.230 178.792 176.600 -0.064 0.000 1.049 286 K CA 1.442 57.613 56.287 -0.193 0.000 0.931 286 K CB -0.275 31.983 32.500 -0.404 0.000 0.714 286 K HN 0.277 nan 8.250 nan 0.000 0.440 287 A N 1.522 124.329 122.820 -0.021 0.000 1.930 287 A HA -0.142 4.178 4.320 0.000 0.000 0.217 287 A C 2.092 179.699 177.584 0.037 0.000 1.175 287 A CA 1.058 53.096 52.037 0.002 0.000 0.627 287 A CB -0.442 18.562 19.000 0.006 0.000 0.815 287 A HN 0.245 nan 8.150 nan 0.000 0.443 288 L N -0.095 121.166 121.223 0.063 0.000 2.017 288 L HA -0.035 4.305 4.340 0.000 0.000 0.208 288 L C 2.596 179.532 176.870 0.109 0.000 1.073 288 L CA 2.286 57.176 54.840 0.084 0.000 0.745 288 L CB -0.990 41.125 42.059 0.094 0.000 0.894 288 L HN 0.316 nan 8.230 nan 0.000 0.432 289 A N -1.106 121.791 122.820 0.129 0.000 1.908 289 A HA -0.248 4.072 4.320 0.000 0.000 0.218 289 A C 2.255 179.908 177.584 0.114 0.000 1.181 289 A CA 1.734 53.862 52.037 0.151 0.000 0.627 289 A CB -0.678 18.444 19.000 0.204 0.000 0.818 289 A HN 0.601 nan 8.150 nan 0.000 0.445 290 Q N -0.177 119.663 119.800 0.066 0.000 2.030 290 Q HA -0.257 4.083 4.340 0.000 0.000 0.204 290 Q C 2.412 178.450 176.000 0.063 0.000 0.986 290 Q CA 2.338 58.167 55.803 0.043 0.000 0.843 290 Q CB -0.502 28.241 28.738 0.009 0.000 0.904 290 Q HN 0.990 nan 8.270 nan 0.000 0.420 291 Q N -0.413 119.430 119.800 0.072 0.000 2.079 291 Q HA -0.107 4.233 4.340 0.000 0.000 0.200 291 Q C 2.222 178.301 176.000 0.132 0.000 0.974 291 Q CA 1.331 57.183 55.803 0.083 0.000 0.840 291 Q CB -0.600 28.183 28.738 0.074 0.000 0.898 291 Q HN 0.281 nan 8.270 nan 0.000 0.430 292 L N 0.070 121.402 121.223 0.182 0.000 2.013 292 L HA -0.186 4.154 4.340 0.000 0.000 0.212 292 L C 2.737 179.762 176.870 0.259 0.000 1.073 292 L CA 1.606 56.636 54.840 0.316 0.000 0.753 292 L CB -0.453 41.826 42.059 0.366 0.000 0.890 292 L HN 0.392 nan 8.230 nan 0.000 0.432 293 M N -1.385 118.318 119.600 0.172 0.000 2.358 293 M HA -0.118 4.362 4.480 0.000 0.000 0.264 293 M C 0.395 176.715 176.300 0.033 0.000 1.064 293 M CA 0.949 56.307 55.300 0.097 0.000 1.093 293 M CB -0.132 32.516 32.600 0.079 0.000 1.401 293 M HN 0.301 nan 8.290 nan 0.000 0.440 294 Q N 0.000 119.831 119.800 0.052 0.000 2.315 294 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 294 Q CA 0.000 55.819 55.803 0.026 0.000 1.022 294 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 294 Q HN 0.000 nan 8.270 nan 0.000 0.481