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 3hjq_1_A DATA FIRST_RESID 25 DATA SEQUENCE ATADTSPERL AAIAKDALGA LNDVILKHGV TYPEYRVFKQ WLIDVGEGGE DATA SEQUENCE WPLFLDVFIE HSVEEVLARS RKGTMGSIEG PYYIENSPEL PSKCTLPMRE DATA SEQUENCE EDEKITPLVF SGQVTDLDGN GLAGAKVELW HADNDGYYSQ FAPHLPEWNL DATA SEQUENCE RGTIIADEEG RYEITTIQPA PYQIPTDGPT GQFIEAQNGH PWRPAHLHLI DATA SEQUENCE VSAPGKESVT TQLYFKGGEW IDSDVASATK PELILDPKTG DDGKNYVTYN DATA SEQUENCE FVLDPA 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.578 177.584 -0.011 0.000 1.274 25 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 25 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 26 T N -0.511 114.038 114.554 -0.008 0.000 2.906 26 T HA 1.001 5.312 4.350 -0.066 0.000 0.295 26 T C -0.090 174.606 174.700 -0.008 0.000 1.075 26 T CA -0.084 62.010 62.100 -0.009 0.000 1.005 26 T CB 1.911 70.775 68.868 -0.007 0.000 1.136 26 T HN 2.263 nan 8.240 nan 0.000 0.498 27 A N 0.943 123.758 122.820 -0.009 0.000 2.530 27 A HA 0.792 5.073 4.320 -0.066 0.000 0.288 27 A C -0.794 176.786 177.584 -0.006 0.000 1.172 27 A CA -0.731 51.302 52.037 -0.007 0.000 0.733 27 A CB 1.303 20.298 19.000 -0.008 0.000 1.320 27 A HN 1.003 nan 8.150 nan 0.000 0.419 28 D N -0.550 119.847 120.400 -0.005 0.000 2.892 28 D HA 0.290 4.891 4.640 -0.066 0.000 0.291 28 D C -0.287 176.011 176.300 -0.004 0.000 1.341 28 D CA -0.105 53.892 54.000 -0.004 0.000 0.844 28 D CB 0.062 40.861 40.800 -0.003 0.000 1.093 28 D HN 0.230 nan 8.370 nan 0.000 0.480 29 T N 0.953 115.504 114.554 -0.006 0.000 2.928 29 T HA 0.221 4.532 4.350 -0.066 0.000 0.305 29 T C 0.708 175.405 174.700 -0.005 0.000 1.035 29 T CA -0.278 61.819 62.100 -0.005 0.000 1.145 29 T CB 0.804 69.668 68.868 -0.007 0.000 0.963 29 T HN 0.436 nan 8.240 nan 0.000 0.545 30 S N 3.955 119.653 115.700 -0.004 0.000 2.617 30 S HA 0.270 4.700 4.470 -0.066 0.000 0.269 30 S C -1.605 172.992 174.600 -0.004 0.000 1.292 30 S CA -1.393 56.805 58.200 -0.004 0.000 1.010 30 S CB 0.906 64.104 63.200 -0.002 0.000 0.944 30 S HN 0.392 nan 8.310 nan 0.000 0.536 31 P HA -0.116 nan 4.420 nan 0.000 0.219 31 P C 1.196 178.494 177.300 -0.003 0.000 1.146 31 P CA 1.198 64.295 63.100 -0.005 0.000 0.808 31 P CB 0.060 31.758 31.700 -0.004 0.000 0.779 32 E N -0.085 120.114 120.200 -0.002 0.000 2.107 32 E HA -0.162 4.148 4.350 -0.066 0.000 0.191 32 E C 2.330 178.929 176.600 -0.001 0.000 0.982 32 E CA 0.467 56.867 56.400 -0.001 0.000 0.809 32 E CB -0.068 29.632 29.700 -0.000 0.000 0.756 32 E HN 0.009 nan 8.360 nan 0.000 0.459 33 R N 0.258 120.757 120.500 -0.001 0.000 2.075 33 R HA -0.103 4.197 4.340 -0.066 0.000 0.226 33 R C 2.509 178.807 176.300 -0.002 0.000 1.114 33 R CA 0.877 56.977 56.100 -0.001 0.000 0.972 33 R CB -0.246 30.053 30.300 -0.001 0.000 0.869 33 R HN 0.222 nan 8.270 nan 0.000 0.437 34 L N 1.018 122.239 121.223 -0.004 0.000 2.079 34 L HA -0.098 4.203 4.340 -0.066 0.000 0.210 34 L C 2.233 179.100 176.870 -0.004 0.000 1.081 34 L CA 2.159 56.995 54.840 -0.006 0.000 0.752 34 L CB -0.614 41.440 42.059 -0.009 0.000 0.896 34 L HN 0.267 nan 8.230 nan 0.000 0.433 35 A N -0.530 122.288 122.820 -0.003 0.000 1.877 35 A HA -0.099 4.182 4.320 -0.066 0.000 0.216 35 A C 2.455 180.040 177.584 0.001 0.000 1.186 35 A CA 1.843 53.879 52.037 -0.001 0.000 0.620 35 A CB -1.217 17.782 19.000 -0.001 0.000 0.822 35 A HN 0.568 nan 8.150 nan 0.000 0.443 36 A N -0.381 122.439 122.820 0.001 0.000 1.933 36 A HA -0.042 4.239 4.320 -0.066 0.000 0.218 36 A C 2.111 179.697 177.584 0.004 0.000 1.175 36 A CA 1.524 53.562 52.037 0.003 0.000 0.628 36 A CB -0.552 18.449 19.000 0.003 0.000 0.814 36 A HN 0.498 nan 8.150 nan 0.000 0.444 37 I N -0.507 120.064 120.570 0.002 0.000 2.233 37 I HA -0.199 3.931 4.170 -0.066 0.000 0.243 37 I C 2.953 179.073 176.117 0.004 0.000 1.093 37 I CA 0.999 62.300 61.300 0.003 0.000 1.380 37 I CB -0.273 37.726 38.000 -0.000 0.000 1.067 37 I HN 0.324 nan 8.210 nan 0.000 0.413 38 A N 0.694 123.516 122.820 0.002 0.000 1.898 38 A HA -0.256 4.025 4.320 -0.066 0.000 0.216 38 A C 2.360 179.949 177.584 0.008 0.000 1.181 38 A CA 1.925 53.964 52.037 0.004 0.000 0.620 38 A CB -0.555 18.445 19.000 -0.001 0.000 0.819 38 A HN 0.350 nan 8.150 nan 0.000 0.442 39 K N 0.270 120.674 120.400 0.007 0.000 2.009 39 K HA -0.260 4.020 4.320 -0.066 0.000 0.210 39 K C 1.520 178.126 176.600 0.011 0.000 1.049 39 K CA 2.163 58.456 56.287 0.009 0.000 0.929 39 K CB -0.307 32.197 32.500 0.007 0.000 0.714 39 K HN 0.595 nan 8.250 nan 0.000 0.440 40 D N 0.057 120.463 120.400 0.011 0.000 2.234 40 D HA -0.070 4.530 4.640 -0.066 0.000 0.205 40 D C 1.715 178.025 176.300 0.018 0.000 0.962 40 D CA 1.033 55.042 54.000 0.014 0.000 0.855 40 D CB -0.315 40.493 40.800 0.013 0.000 0.951 40 D HN 0.306 nan 8.370 nan 0.000 0.500 41 A N 1.011 123.842 122.820 0.018 0.000 1.877 41 A HA -0.073 4.207 4.320 -0.066 0.000 0.216 41 A C 2.374 179.977 177.584 0.031 0.000 1.186 41 A CA 1.226 53.278 52.037 0.025 0.000 0.620 41 A CB -0.885 18.129 19.000 0.023 0.000 0.822 41 A HN 0.281 nan 8.150 nan 0.000 0.443 42 L N -0.908 120.331 121.223 0.027 0.000 2.072 42 L HA -0.054 4.247 4.340 -0.066 0.000 0.205 42 L C 2.880 179.766 176.870 0.027 0.000 1.079 42 L CA 0.921 55.780 54.840 0.032 0.000 0.752 42 L CB -1.036 41.039 42.059 0.027 0.000 0.906 42 L HN 0.484 nan 8.230 nan 0.000 0.436 43 G N 0.184 108.996 108.800 0.020 0.000 2.513 43 G HA2 -0.333 3.587 3.960 -0.066 0.000 0.219 43 G HA3 -0.333 3.587 3.960 -0.066 0.000 0.219 43 G C 1.777 176.688 174.900 0.019 0.000 1.160 43 G CA 1.093 46.203 45.100 0.016 0.000 0.767 43 G HN 0.471 nan 8.290 nan 0.000 0.571 44 A N 0.392 123.226 122.820 0.023 0.000 1.851 44 A HA 0.004 4.284 4.320 -0.066 0.000 0.216 44 A C 2.397 179.996 177.584 0.026 0.000 1.195 44 A CA 1.741 53.793 52.037 0.026 0.000 0.622 44 A CB -0.511 18.508 19.000 0.030 0.000 0.831 44 A HN 0.295 nan 8.150 nan 0.000 0.444 45 L N 0.152 121.393 121.223 0.030 0.000 2.027 45 L HA -0.131 4.170 4.340 -0.066 0.000 0.206 45 L C 2.074 178.952 176.870 0.014 0.000 1.074 45 L CA 1.988 56.842 54.840 0.024 0.000 0.745 45 L CB -1.985 40.107 42.059 0.055 0.000 0.898 45 L HN 0.504 nan 8.230 nan 0.000 0.433 46 N N -0.366 118.346 118.700 0.020 0.000 2.137 46 N HA -0.216 4.484 4.740 -0.066 0.000 0.190 46 N C 1.252 176.764 175.510 0.003 0.000 1.017 46 N CA 1.359 54.413 53.050 0.007 0.000 0.859 46 N CB -0.001 38.491 38.487 0.007 0.000 1.002 46 N HN 0.391 nan 8.380 nan 0.000 0.428 47 D N 0.212 120.619 120.400 0.011 0.000 2.144 47 D HA -0.067 4.534 4.640 -0.066 0.000 0.200 47 D C 2.055 178.374 176.300 0.031 0.000 0.978 47 D CA 0.591 54.600 54.000 0.015 0.000 0.833 47 D CB -0.207 40.603 40.800 0.017 0.000 0.961 47 D HN 0.072 nan 8.370 nan 0.000 0.470 48 V N 1.726 121.661 119.914 0.035 0.000 2.295 48 V HA -0.219 3.862 4.120 -0.066 0.000 0.246 48 V C 2.596 178.737 176.094 0.077 0.000 1.049 48 V CA 1.069 63.411 62.300 0.070 0.000 1.024 48 V CB -0.329 31.497 31.823 0.005 0.000 0.648 48 V HN 0.198 nan 8.190 nan 0.000 0.447 49 I N -0.436 120.136 120.570 0.005 0.000 2.194 49 I HA -0.297 3.833 4.170 -0.066 0.000 0.246 49 I C 2.337 178.456 176.117 0.003 0.000 1.093 49 I CA 1.722 63.011 61.300 -0.018 0.000 1.355 49 I CB -0.363 37.608 38.000 -0.048 0.000 1.046 49 I HN 0.300 nan 8.210 nan 0.000 0.413 50 L N 0.432 121.657 121.223 0.004 0.000 2.056 50 L HA -0.203 4.098 4.340 -0.066 0.000 0.207 50 L C 2.660 179.532 176.870 0.003 0.000 1.078 50 L CA 1.274 56.112 54.840 -0.003 0.000 0.749 50 L CB -0.568 41.486 42.059 -0.008 0.000 0.901 50 L HN 0.228 nan 8.230 nan 0.000 0.433 51 K N -0.069 120.343 120.400 0.021 0.000 2.026 51 K HA -0.201 4.080 4.320 -0.066 0.000 0.208 51 K C 1.606 178.142 176.600 -0.106 0.000 1.048 51 K CA 1.684 57.943 56.287 -0.046 0.000 0.929 51 K CB -0.007 32.463 32.500 -0.050 0.000 0.713 51 K HN 0.372 nan 8.250 nan 0.000 0.439 52 H N -1.428 117.620 119.070 -0.037 0.000 2.529 52 H HA 0.244 4.761 4.556 -0.066 0.000 0.277 52 H C 0.511 175.817 175.328 -0.036 0.000 1.004 52 H CA 0.494 56.520 56.048 -0.037 0.000 1.167 52 H CB 0.930 30.664 29.762 -0.046 0.000 1.445 52 H HN 0.499 nan 8.280 nan 0.000 0.554 53 G N 1.133 109.967 108.800 0.057 0.000 2.323 53 G HA2 -0.299 3.622 3.960 -0.066 0.000 0.292 53 G HA3 -0.299 3.622 3.960 -0.066 0.000 0.292 53 G C 0.113 175.020 174.900 0.013 0.000 1.040 53 G CA 0.286 45.398 45.100 0.021 0.000 0.942 53 G HN 0.290 nan 8.290 nan 0.000 0.506 54 V N 1.084 120.997 119.914 -0.001 0.000 2.720 54 V HA 0.336 4.416 4.120 -0.066 0.000 0.307 54 V C 1.494 177.564 176.094 -0.042 0.000 1.071 54 V CA 1.017 63.300 62.300 -0.028 0.000 1.199 54 V CB 0.528 32.315 31.823 -0.060 0.000 0.900 54 V HN 0.914 nan 8.190 nan 0.000 0.494 55 T N 1.819 116.369 114.554 -0.007 0.000 2.936 55 T HA 0.404 4.715 4.350 -0.066 0.000 0.282 55 T C 0.766 175.480 174.700 0.024 0.000 1.003 55 T CA -0.413 61.697 62.100 0.017 0.000 1.005 55 T CB 0.749 69.655 68.868 0.064 0.000 1.097 55 T HN 0.394 nan 8.240 nan 0.000 0.532 56 Y N 1.280 121.633 120.300 0.089 0.000 2.165 56 Y HA 0.004 4.515 4.550 -0.066 0.000 0.286 56 Y C -0.603 175.402 175.900 0.175 0.000 1.155 56 Y CA 1.868 60.057 58.100 0.149 0.000 1.164 56 Y CB -1.511 37.009 38.460 0.100 0.000 0.978 56 Y HN 0.563 nan 8.280 nan 0.000 0.513 57 P HA -0.142 nan 4.420 nan 0.000 0.216 57 P C 0.986 178.373 177.300 0.145 0.000 1.153 57 P CA 1.837 65.043 63.100 0.177 0.000 0.848 57 P CB 0.005 31.777 31.700 0.119 0.000 0.787 58 E N -1.432 118.840 120.200 0.120 0.000 2.097 58 E HA -0.260 4.050 4.350 -0.066 0.000 0.196 58 E C 1.993 178.690 176.600 0.161 0.000 1.000 58 E CA 1.157 57.612 56.400 0.092 0.000 0.804 58 E CB -0.767 28.955 29.700 0.037 0.000 0.740 58 E HN 0.278 nan 8.360 nan 0.000 0.454 59 Y N 1.670 122.006 120.300 0.059 0.000 2.165 59 Y HA -0.234 4.277 4.550 -0.066 0.000 0.286 59 Y C 2.166 178.170 175.900 0.173 0.000 1.155 59 Y CA 1.720 59.890 58.100 0.116 0.000 1.164 59 Y CB -0.063 38.378 38.460 -0.031 0.000 0.978 59 Y HN -0.154 nan 8.280 nan 0.000 0.513 60 R N -0.902 119.629 120.500 0.051 0.000 2.075 60 R HA -0.116 4.185 4.340 -0.066 0.000 0.232 60 R C 2.244 178.532 176.300 -0.019 0.000 1.126 60 R CA 1.525 57.604 56.100 -0.035 0.000 0.963 60 R CB -0.598 29.756 30.300 0.089 0.000 0.858 60 R HN 0.250 nan 8.270 nan 0.000 0.435 61 V N 0.793 120.741 119.914 0.057 0.000 2.287 61 V HA -0.280 3.801 4.120 -0.066 0.000 0.248 61 V C 1.919 178.095 176.094 0.137 0.000 1.053 61 V CA 1.957 64.305 62.300 0.081 0.000 1.027 61 V CB -0.543 31.323 31.823 0.072 0.000 0.646 61 V HN 0.293 nan 8.190 nan 0.000 0.447 62 F N 0.942 120.858 119.950 -0.056 0.000 2.102 62 F HA -0.237 4.250 4.527 -0.066 0.000 0.298 62 F C 2.601 178.402 175.800 0.002 0.000 1.105 62 F CA 2.242 60.222 58.000 -0.034 0.000 1.239 62 F CB -0.103 38.858 39.000 -0.065 0.000 0.991 62 F HN -0.002 nan 8.300 nan 0.000 0.474 63 K N 0.157 120.356 120.400 -0.334 0.000 2.044 63 K HA -0.326 3.954 4.320 -0.066 0.000 0.210 63 K C 2.199 178.679 176.600 -0.200 0.000 1.049 63 K CA 2.031 58.074 56.287 -0.407 0.000 0.927 63 K CB -0.328 31.912 32.500 -0.435 0.000 0.713 63 K HN 0.287 nan 8.250 nan 0.000 0.443 64 Q N -0.088 119.662 119.800 -0.084 0.000 2.084 64 Q HA -0.195 4.106 4.340 -0.066 0.000 0.202 64 Q C 1.662 177.659 176.000 -0.006 0.000 0.978 64 Q CA 2.168 57.950 55.803 -0.034 0.000 0.844 64 Q CB -0.531 28.211 28.738 0.006 0.000 0.898 64 Q HN 0.536 nan 8.270 nan 0.000 0.426 65 W N 0.033 121.248 121.300 -0.142 0.000 2.358 65 W HA -0.155 4.464 4.660 -0.067 0.000 0.303 65 W C 1.375 177.746 176.519 -0.247 0.000 1.208 65 W CA 1.518 58.771 57.345 -0.153 0.000 1.274 65 W CB -0.242 29.169 29.460 -0.081 0.000 1.138 65 W HN 0.218 nan 8.180 nan 0.000 0.515 66 L N 0.139 121.253 121.223 -0.182 0.000 2.046 66 L HA -0.248 4.053 4.340 -0.066 0.000 0.208 66 L C 2.464 179.137 176.870 -0.328 0.000 1.077 66 L CA 1.551 56.171 54.840 -0.367 0.000 0.747 66 L CB -0.808 41.114 42.059 -0.230 0.000 0.896 66 L HN 0.014 nan 8.230 nan 0.000 0.432 67 I N -0.244 120.189 120.570 -0.228 0.000 2.179 67 I HA -0.314 3.816 4.170 -0.066 0.000 0.242 67 I C 2.119 178.097 176.117 -0.232 0.000 1.088 67 I CA 1.303 62.502 61.300 -0.169 0.000 1.357 67 I CB -0.436 37.493 38.000 -0.118 0.000 1.051 67 I HN 0.278 nan 8.210 nan 0.000 0.409 68 D N 0.546 120.772 120.400 -0.290 0.000 2.123 68 D HA -0.145 4.456 4.640 -0.066 0.000 0.196 68 D C 2.378 178.385 176.300 -0.487 0.000 0.992 68 D CA 1.120 54.930 54.000 -0.317 0.000 0.833 68 D CB -0.522 40.113 40.800 -0.275 0.000 0.954 68 D HN 0.143 nan 8.370 nan 0.000 0.455 69 V N 1.164 120.580 119.914 -0.830 0.000 2.252 69 V HA -0.239 3.842 4.120 -0.066 0.000 0.249 69 V C 2.567 178.187 176.094 -0.790 0.000 1.056 69 V CA 2.249 63.892 62.300 -1.095 0.000 1.022 69 V CB -1.121 29.543 31.823 -1.932 0.000 0.641 69 V HN 0.285 nan 8.190 nan 0.000 0.445 70 G N -0.935 107.565 108.800 -0.499 0.000 2.421 70 G HA2 -0.218 3.703 3.960 -0.066 0.000 0.216 70 G HA3 -0.218 3.703 3.960 -0.066 0.000 0.216 70 G C 1.458 176.286 174.900 -0.119 0.000 1.171 70 G CA 0.781 45.807 45.100 -0.124 0.000 0.775 70 G HN 0.578 nan 8.290 nan 0.000 0.543 71 E N 0.125 120.237 120.200 -0.146 0.000 2.204 71 E HA -0.037 4.274 4.350 -0.066 0.000 0.194 71 E C 2.522 179.056 176.600 -0.110 0.000 0.989 71 E CA 0.516 56.853 56.400 -0.105 0.000 0.824 71 E CB -0.143 29.498 29.700 -0.098 0.000 0.756 71 E HN 0.411 nan 8.360 nan 0.000 0.477 72 G N 0.146 108.845 108.800 -0.168 0.000 2.920 72 G HA2 0.099 4.019 3.960 -0.066 0.000 0.208 72 G HA3 0.099 4.019 3.960 -0.066 0.000 0.208 72 G C 1.038 175.871 174.900 -0.111 0.000 1.159 72 G CA 0.162 45.178 45.100 -0.140 0.000 0.784 72 G HN 0.345 nan 8.290 nan 0.000 0.535 73 G N 0.298 109.036 108.800 -0.103 0.000 2.283 73 G HA2 -0.273 3.648 3.960 -0.066 0.000 0.280 73 G HA3 -0.273 3.648 3.960 -0.066 0.000 0.280 73 G C 0.525 175.388 174.900 -0.061 0.000 1.029 73 G CA 0.563 45.635 45.100 -0.047 0.000 0.840 73 G HN 0.552 nan 8.290 nan 0.000 0.505 74 E N -1.612 118.474 120.200 -0.190 0.000 2.499 74 E HA 0.192 4.503 4.350 -0.066 0.000 0.199 74 E C 1.532 178.018 176.600 -0.190 0.000 1.016 74 E CA -0.658 55.630 56.400 -0.187 0.000 0.933 74 E CB 0.091 29.649 29.700 -0.236 0.000 1.050 74 E HN 0.781 nan 8.360 nan 0.000 0.462 75 W N 1.134 122.416 121.300 -0.031 0.000 2.379 75 W HA -0.079 4.542 4.660 -0.065 0.000 0.307 75 W C -0.843 175.711 176.519 0.057 0.000 1.200 75 W CA 0.698 58.048 57.345 0.008 0.000 1.297 75 W CB -1.007 28.433 29.460 -0.033 0.000 1.140 75 W HN 0.213 nan 8.180 nan 0.000 0.507 76 P HA -0.249 nan 4.420 nan 0.000 0.213 76 P C 1.696 179.014 177.300 0.030 0.000 1.170 76 P CA 1.455 64.608 63.100 0.087 0.000 0.902 76 P CB -0.396 31.305 31.700 0.003 0.000 0.789 77 L N -0.967 120.250 121.223 -0.010 0.000 1.976 77 L HA -0.230 4.071 4.340 -0.066 0.000 0.223 77 L C 2.281 179.212 176.870 0.101 0.000 1.081 77 L CA 2.059 56.897 54.840 -0.004 0.000 0.784 77 L CB -1.652 40.421 42.059 0.023 0.000 0.896 77 L HN -0.089 nan 8.230 nan 0.000 0.438 78 F N -1.029 118.963 119.950 0.069 0.000 2.146 78 F HA -0.153 4.335 4.527 -0.065 0.000 0.298 78 F C 2.019 178.010 175.800 0.319 0.000 1.096 78 F CA 1.677 59.806 58.000 0.215 0.000 1.275 78 F CB -0.148 38.892 39.000 0.067 0.000 1.008 78 F HN 0.108 nan 8.300 nan 0.000 0.480 79 L N -0.043 121.391 121.223 0.352 0.000 2.109 79 L HA -0.150 4.150 4.340 -0.066 0.000 0.207 79 L C 2.043 178.939 176.870 0.044 0.000 1.086 79 L CA 1.087 56.065 54.840 0.229 0.000 0.760 79 L CB -0.742 41.506 42.059 0.316 0.000 0.910 79 L HN 0.013 nan 8.230 nan 0.000 0.437 80 D N -0.405 120.004 120.400 0.015 0.000 2.144 80 D HA -0.147 4.454 4.640 -0.066 0.000 0.199 80 D C 2.331 178.572 176.300 -0.097 0.000 0.984 80 D CA 1.122 55.098 54.000 -0.039 0.000 0.834 80 D CB -0.138 40.621 40.800 -0.068 0.000 0.955 80 D HN 0.099 nan 8.370 nan 0.000 0.465 81 V N -0.056 119.734 119.914 -0.207 0.000 2.323 81 V HA -0.164 3.916 4.120 -0.066 0.000 0.244 81 V C 1.747 177.522 176.094 -0.531 0.000 1.041 81 V CA 1.300 63.333 62.300 -0.445 0.000 1.025 81 V CB -0.357 31.038 31.823 -0.713 0.000 0.656 81 V HN 0.078 nan 8.190 nan 0.000 0.451 82 F N -1.649 118.159 119.950 -0.237 0.000 2.731 82 F HA 0.323 4.812 4.527 -0.063 0.000 0.298 82 F C 1.699 177.465 175.800 -0.057 0.000 1.106 82 F CA 0.361 58.245 58.000 -0.193 0.000 1.329 82 F CB 0.298 38.966 39.000 -0.553 0.000 1.100 82 F HN 0.028 nan 8.300 nan 0.000 0.592 83 I N -1.389 119.202 120.570 0.036 0.000 4.228 83 I HA 0.007 4.138 4.170 -0.066 0.000 0.298 83 I C 2.029 178.045 176.117 -0.168 0.000 1.206 83 I CA 0.460 61.720 61.300 -0.067 0.000 1.322 83 I CB -0.743 37.276 38.000 0.031 0.000 1.411 83 I HN 0.028 nan 8.210 nan 0.000 0.454 84 E N 1.836 122.000 120.200 -0.060 0.000 2.273 84 E HA -0.285 4.025 4.350 -0.066 0.000 0.198 84 E C 2.066 178.639 176.600 -0.045 0.000 1.002 84 E CA 1.860 58.236 56.400 -0.040 0.000 0.828 84 E CB -0.153 29.547 29.700 0.001 0.000 0.747 84 E HN 0.726 nan 8.360 nan 0.000 0.491 85 H N -1.521 117.549 119.070 -0.001 0.000 2.456 85 H HA 0.081 4.598 4.556 -0.065 0.000 0.296 85 H C 1.920 177.257 175.328 0.015 0.000 1.079 85 H CA 1.511 57.561 56.048 0.003 0.000 1.322 85 H CB -0.257 29.500 29.762 -0.007 0.000 1.388 85 H HN -0.049 nan 8.280 nan 0.000 0.538 86 S N 0.048 115.473 115.700 -0.458 0.000 2.414 86 S HA -0.048 4.383 4.470 -0.066 0.000 0.227 86 S C 2.181 176.732 174.600 -0.081 0.000 1.022 86 S CA 0.851 58.921 58.200 -0.217 0.000 0.958 86 S CB -0.108 62.925 63.200 -0.278 0.000 0.797 86 S HN 0.315 nan 8.310 nan 0.000 0.493 87 V N 2.171 122.038 119.914 -0.080 0.000 2.453 87 V HA -0.113 3.968 4.120 -0.066 0.000 0.247 87 V C 2.591 178.682 176.094 -0.004 0.000 1.048 87 V CA 1.877 64.158 62.300 -0.031 0.000 1.049 87 V CB -0.642 31.166 31.823 -0.026 0.000 0.672 87 V HN 0.478 nan 8.190 nan 0.000 0.457 88 E N 1.463 121.668 120.200 0.010 0.000 2.072 88 E HA -0.267 4.044 4.350 -0.066 0.000 0.191 88 E C 2.127 178.750 176.600 0.038 0.000 0.985 88 E CA 1.979 58.398 56.400 0.031 0.000 0.801 88 E CB -0.517 29.211 29.700 0.047 0.000 0.750 88 E HN 0.649 nan 8.360 nan 0.000 0.452 89 E N -0.128 120.100 120.200 0.046 0.000 2.209 89 E HA -0.150 4.161 4.350 -0.066 0.000 0.196 89 E C 1.893 178.513 176.600 0.034 0.000 0.993 89 E CA 1.223 57.653 56.400 0.050 0.000 0.819 89 E CB 0.091 29.832 29.700 0.069 0.000 0.745 89 E HN 0.246 nan 8.360 nan 0.000 0.477 90 V N 1.078 121.004 119.914 0.021 0.000 2.237 90 V HA -0.260 3.820 4.120 -0.066 0.000 0.245 90 V C 2.416 178.521 176.094 0.019 0.000 1.046 90 V CA 1.634 63.944 62.300 0.016 0.000 1.007 90 V CB -0.546 31.281 31.823 0.007 0.000 0.638 90 V HN 0.351 nan 8.190 nan 0.000 0.445 91 L N 1.060 122.294 121.223 0.019 0.000 2.043 91 L HA -0.149 4.152 4.340 -0.066 0.000 0.212 91 L C 2.429 179.316 176.870 0.028 0.000 1.075 91 L CA 2.407 57.260 54.840 0.022 0.000 0.752 91 L CB -1.059 41.012 42.059 0.021 0.000 0.891 91 L HN 0.265 nan 8.230 nan 0.000 0.432 92 A N -0.761 122.079 122.820 0.033 0.000 2.084 92 A HA -0.251 4.030 4.320 -0.066 0.000 0.221 92 A C 2.396 180.001 177.584 0.035 0.000 1.161 92 A CA 1.809 53.870 52.037 0.039 0.000 0.653 92 A CB -0.621 18.407 19.000 0.045 0.000 0.802 92 A HN 0.546 nan 8.150 nan 0.000 0.457 93 R N -0.137 120.381 120.500 0.030 0.000 2.148 93 R HA -0.065 4.236 4.340 -0.066 0.000 0.223 93 R C 1.970 178.285 176.300 0.025 0.000 1.088 93 R CA 1.428 57.544 56.100 0.026 0.000 0.985 93 R CB -0.120 30.194 30.300 0.023 0.000 0.880 93 R HN 0.688 nan 8.270 nan 0.000 0.451 94 S N -0.567 115.148 115.700 0.025 0.000 2.539 94 S HA 0.207 4.638 4.470 -0.066 0.000 0.221 94 S C 0.495 175.111 174.600 0.026 0.000 0.987 94 S CA -0.519 57.695 58.200 0.023 0.000 0.929 94 S CB 0.434 63.646 63.200 0.020 0.000 0.832 94 S HN 0.039 nan 8.310 nan 0.000 0.492 95 R N 0.739 121.258 120.500 0.031 0.000 2.460 95 R HA 0.488 4.788 4.340 -0.066 0.000 0.303 95 R C -0.096 176.228 176.300 0.040 0.000 0.968 95 R CA -0.413 55.709 56.100 0.037 0.000 0.889 95 R CB 1.270 31.596 30.300 0.043 0.000 1.123 95 R HN 0.108 nan 8.270 nan 0.000 0.455 96 K N 0.508 120.932 120.400 0.040 0.000 2.360 96 K HA 0.137 4.417 4.320 -0.066 0.000 0.196 96 K C 1.066 177.695 176.600 0.048 0.000 1.049 96 K CA 0.010 56.321 56.287 0.039 0.000 1.049 96 K CB 0.977 33.495 32.500 0.031 0.000 0.881 96 K HN 0.747 nan 8.250 nan 0.000 0.542 97 G N 0.291 109.127 108.800 0.061 0.000 2.468 97 G HA2 -0.010 3.911 3.960 -0.066 0.000 0.264 97 G HA3 -0.010 3.911 3.960 -0.066 0.000 0.264 97 G C -0.309 174.653 174.900 0.103 0.000 1.460 97 G CA -0.477 44.672 45.100 0.081 0.000 1.060 97 G HN 0.044 nan 8.290 nan 0.000 0.543 98 T N 2.243 116.889 114.554 0.154 0.000 2.934 98 T HA 0.144 4.455 4.350 -0.066 0.000 0.306 98 T C 0.889 175.698 174.700 0.183 0.000 1.042 98 T CA -0.125 62.100 62.100 0.209 0.000 1.145 98 T CB 0.198 69.297 68.868 0.385 0.000 0.982 98 T HN 0.176 nan 8.240 nan 0.000 0.544 99 M N 3.178 122.877 119.600 0.166 0.000 2.255 99 M HA 0.113 4.553 4.480 -0.066 0.000 0.356 99 M C 1.117 177.493 176.300 0.127 0.000 1.338 99 M CA 0.019 55.396 55.300 0.129 0.000 0.962 99 M CB -1.095 31.577 32.600 0.120 0.000 1.877 99 M HN 0.757 nan 8.290 nan 0.000 0.463 100 G N 1.501 110.356 108.800 0.092 0.000 2.522 100 G HA2 0.571 4.492 3.960 -0.066 0.000 0.304 100 G HA3 0.571 4.492 3.960 -0.066 0.000 0.304 100 G C -0.634 174.302 174.900 0.061 0.000 1.210 100 G CA -0.366 44.776 45.100 0.070 0.000 0.960 100 G HN 0.717 nan 8.290 nan 0.000 0.497 101 S N -1.816 113.908 115.700 0.042 0.000 2.688 101 S HA 0.531 4.961 4.470 -0.066 0.000 0.275 101 S C -0.154 174.470 174.600 0.041 0.000 1.175 101 S CA -0.713 57.514 58.200 0.045 0.000 0.818 101 S CB 0.848 64.070 63.200 0.036 0.000 1.157 101 S HN 0.965 nan 8.310 nan 0.000 0.482 102 I N 0.692 121.292 120.570 0.051 0.000 2.836 102 I HA 0.332 4.462 4.170 -0.066 0.000 0.285 102 I C 1.299 177.472 176.117 0.094 0.000 1.174 102 I CA 0.061 61.397 61.300 0.059 0.000 1.405 102 I CB 0.465 38.498 38.000 0.056 0.000 1.385 102 I HN 0.937 nan 8.210 nan 0.000 0.594 103 E N 3.747 124.008 120.200 0.102 0.000 2.158 103 E HA 0.129 4.440 4.350 -0.066 0.000 0.191 103 E C 1.083 177.802 176.600 0.198 0.000 0.982 103 E CA 0.792 57.299 56.400 0.178 0.000 0.823 103 E CB -0.070 29.688 29.700 0.098 0.000 0.766 103 E HN 1.087 nan 8.360 nan 0.000 0.468 104 G N 0.642 109.494 108.800 0.086 0.000 2.855 104 G HA2 -0.210 3.710 3.960 -0.066 0.000 0.352 104 G HA3 -0.210 3.710 3.960 -0.066 0.000 0.352 104 G C -2.219 172.572 174.900 -0.180 0.000 1.415 104 G CA -0.171 44.915 45.100 -0.023 0.000 0.871 104 G HN 0.231 nan 8.290 nan 0.000 0.543 105 P HA 0.247 nan 4.420 nan 0.000 0.262 105 P C 0.371 177.140 177.300 -0.885 0.000 1.304 105 P CA 0.747 63.453 63.100 -0.656 0.000 0.859 105 P CB -0.022 31.161 31.700 -0.862 0.000 1.310 106 Y N -2.794 117.188 120.300 -0.530 0.000 2.531 106 Y HA 0.219 4.731 4.550 -0.063 0.000 0.249 106 Y C 0.729 176.332 175.900 -0.495 0.000 1.168 106 Y CA -1.083 56.523 58.100 -0.824 0.000 1.226 106 Y CB -0.088 37.642 38.460 -1.217 0.000 1.177 106 Y HN -0.145 nan 8.280 nan 0.000 0.527 107 Y N 2.367 122.348 120.300 -0.532 0.000 2.526 107 Y HA 0.346 4.856 4.550 -0.067 0.000 0.330 107 Y C -0.544 175.052 175.900 -0.507 0.000 1.156 107 Y CA -0.979 56.479 58.100 -1.070 0.000 1.419 107 Y CB 0.149 38.108 38.460 -0.834 0.000 1.250 107 Y HN 0.033 nan 8.280 nan 0.000 0.540 108 I N 6.388 126.347 120.570 -1.018 0.000 2.436 108 I HA 0.220 4.350 4.170 -0.066 0.000 0.289 108 I C -0.161 175.396 176.117 -0.934 0.000 1.010 108 I CA -0.712 60.159 61.300 -0.715 0.000 1.098 108 I CB 1.503 39.409 38.000 -0.157 0.000 1.266 108 I HN 0.594 nan 8.210 nan 0.000 0.434 109 E N 5.192 124.920 120.200 -0.786 0.000 2.409 109 E HA 0.087 4.397 4.350 -0.066 0.000 0.257 109 E C 0.062 176.543 176.600 -0.200 0.000 1.150 109 E CA -0.059 56.062 56.400 -0.464 0.000 0.942 109 E CB 0.215 29.779 29.700 -0.226 0.000 0.979 109 E HN 0.529 nan 8.360 nan 0.000 0.447 110 N N 0.518 119.119 118.700 -0.164 0.000 2.747 110 N HA -0.174 4.527 4.740 -0.066 0.000 0.249 110 N C -0.500 174.715 175.510 -0.492 0.000 1.107 110 N CA 1.039 53.967 53.050 -0.203 0.000 0.707 110 N CB -1.423 36.999 38.487 -0.108 0.000 1.054 110 N HN 0.573 nan 8.380 nan 0.000 0.555 111 S N 0.045 115.384 115.700 -0.603 0.000 2.563 111 S HA 0.287 4.718 4.470 -0.066 0.000 0.284 111 S C -2.270 171.874 174.600 -0.759 0.000 1.331 111 S CA -0.843 56.722 58.200 -1.058 0.000 1.047 111 S CB 0.849 63.797 63.200 -0.419 0.000 0.859 111 S HN 0.034 nan 8.310 nan 0.000 0.514 112 P HA 0.163 nan 4.420 nan 0.000 0.268 112 P C -0.348 176.796 177.300 -0.259 0.000 1.204 112 P CA -0.141 62.664 63.100 -0.492 0.000 0.768 112 P CB 0.202 31.638 31.700 -0.441 0.000 0.842 113 E N 2.142 122.240 120.200 -0.170 0.000 2.392 113 E HA 0.241 4.552 4.350 -0.066 0.000 0.264 113 E C -0.162 176.406 176.600 -0.052 0.000 1.024 113 E CA -0.080 56.267 56.400 -0.089 0.000 0.903 113 E CB 0.281 29.942 29.700 -0.064 0.000 0.963 113 E HN 0.374 nan 8.360 nan 0.000 0.432 114 L N 3.229 124.442 121.223 -0.017 0.000 2.327 114 L HA 0.525 4.825 4.340 -0.066 0.000 0.258 114 L C -2.281 174.608 176.870 0.032 0.000 1.024 114 L CA -2.330 52.516 54.840 0.010 0.000 0.825 114 L CB 1.911 43.986 42.059 0.027 0.000 1.386 114 L HN 0.406 nan 8.230 nan 0.000 0.417 115 P HA 0.093 nan 4.420 nan 0.000 0.277 115 P C 0.401 177.752 177.300 0.084 0.000 1.271 115 P CA -0.462 62.671 63.100 0.055 0.000 0.795 115 P CB 0.951 32.680 31.700 0.048 0.000 1.101 116 S N -0.280 115.476 115.700 0.093 0.000 2.383 116 S HA -0.174 4.257 4.470 -0.066 0.000 0.229 116 S C 0.796 175.489 174.600 0.155 0.000 1.030 116 S CA 1.075 59.355 58.200 0.134 0.000 1.002 116 S CB -0.555 62.715 63.200 0.116 0.000 0.829 116 S HN 0.566 nan 8.310 nan 0.000 0.467 117 K N 0.820 121.289 120.400 0.115 0.000 2.307 117 K HA 0.543 4.823 4.320 -0.066 0.000 0.263 117 K C -0.910 175.752 176.600 0.103 0.000 0.973 117 K CA -0.553 55.804 56.287 0.117 0.000 0.846 117 K CB 1.139 33.692 32.500 0.088 0.000 1.100 117 K HN 0.568 nan 8.250 nan 0.000 0.438 118 C N -0.152 119.218 119.300 0.117 0.000 3.320 118 C HA 0.642 5.062 4.460 -0.066 0.000 0.335 118 C C -0.737 174.315 174.990 0.103 0.000 1.430 118 C CA -0.872 58.204 59.018 0.097 0.000 1.271 118 C CB 1.232 29.027 27.740 0.091 0.000 1.609 118 C HN 0.717 nan 8.230 nan 0.000 0.457 119 T N 1.743 116.347 114.554 0.084 0.000 2.855 119 T HA 0.580 4.891 4.350 -0.066 0.000 0.281 119 T C -0.147 174.602 174.700 0.081 0.000 1.007 119 T CA -0.352 61.798 62.100 0.083 0.000 1.009 119 T CB 1.011 69.918 68.868 0.064 0.000 0.983 119 T HN 0.627 nan 8.240 nan 0.000 0.455 120 L N 4.282 125.560 121.223 0.091 0.000 2.439 120 L HA 0.287 4.588 4.340 -0.066 0.000 0.269 120 L C -1.783 175.127 176.870 0.067 0.000 1.179 120 L CA -1.928 52.962 54.840 0.084 0.000 0.828 120 L CB 0.203 42.321 42.059 0.098 0.000 1.106 120 L HN 0.349 nan 8.230 nan 0.000 0.467 121 P HA 0.113 nan 4.420 nan 0.000 0.268 121 P C -0.837 176.494 177.300 0.052 0.000 1.204 121 P CA 0.078 63.218 63.100 0.066 0.000 0.768 121 P CB 0.816 32.572 31.700 0.094 0.000 0.842 122 M N 0.311 119.935 119.600 0.040 0.000 2.644 122 M HA 0.569 5.009 4.480 -0.066 0.000 0.273 122 M C -0.798 175.514 176.300 0.021 0.000 1.253 122 M CA -1.174 54.141 55.300 0.024 0.000 0.852 122 M CB 2.466 35.082 32.600 0.025 0.000 1.708 122 M HN -0.032 nan 8.290 nan 0.000 0.471 123 R N 0.591 121.099 120.500 0.013 0.000 2.583 123 R HA 0.272 4.573 4.340 -0.066 0.000 0.268 123 R C 0.768 177.079 176.300 0.018 0.000 1.101 123 R CA -0.473 55.635 56.100 0.014 0.000 1.180 123 R CB 0.680 30.987 30.300 0.011 0.000 1.128 123 R HN 0.766 nan 8.270 nan 0.000 0.568 124 E N 1.318 121.528 120.200 0.017 0.000 2.118 124 E HA -0.254 4.056 4.350 -0.066 0.000 0.195 124 E C 1.441 178.052 176.600 0.019 0.000 0.992 124 E CA 1.502 57.913 56.400 0.018 0.000 0.804 124 E CB 0.082 29.791 29.700 0.015 0.000 0.741 124 E HN 0.505 nan 8.360 nan 0.000 0.458 125 E N 1.226 121.439 120.200 0.022 0.000 2.065 125 E HA -0.207 4.104 4.350 -0.066 0.000 0.201 125 E C 1.789 178.405 176.600 0.026 0.000 1.016 125 E CA 1.602 58.017 56.400 0.026 0.000 0.818 125 E CB -0.135 29.585 29.700 0.035 0.000 0.749 125 E HN 0.208 nan 8.360 nan 0.000 0.453 126 D N 0.509 120.925 120.400 0.027 0.000 2.228 126 D HA -0.168 4.433 4.640 -0.066 0.000 0.203 126 D C 1.309 177.623 176.300 0.023 0.000 0.988 126 D CA 0.930 54.946 54.000 0.027 0.000 0.864 126 D CB -0.210 40.605 40.800 0.024 0.000 0.928 126 D HN 0.420 nan 8.370 nan 0.000 0.469 127 E N 0.297 120.509 120.200 0.021 0.000 2.478 127 E HA -0.094 4.216 4.350 -0.066 0.000 0.198 127 E C 1.354 177.963 176.600 0.014 0.000 1.046 127 E CA 0.439 56.849 56.400 0.018 0.000 0.870 127 E CB 0.130 29.841 29.700 0.019 0.000 0.818 127 E HN 0.045 nan 8.360 nan 0.000 0.527 128 K N 0.246 120.655 120.400 0.014 0.000 2.459 128 K HA 0.092 4.373 4.320 -0.066 0.000 0.193 128 K C 0.505 177.109 176.600 0.006 0.000 1.030 128 K CA 0.294 56.588 56.287 0.011 0.000 1.026 128 K CB 0.301 32.809 32.500 0.014 0.000 0.809 128 K HN 0.025 nan 8.250 nan 0.000 0.504 129 I N 1.277 121.850 120.570 0.004 0.000 2.488 129 I HA 0.104 4.234 4.170 -0.066 0.000 0.299 129 I C 0.191 176.297 176.117 -0.019 0.000 0.984 129 I CA -0.690 60.606 61.300 -0.007 0.000 1.250 129 I CB 1.043 39.041 38.000 -0.004 0.000 1.389 129 I HN -0.100 nan 8.210 nan 0.000 0.488 130 T N 7.260 121.794 114.554 -0.034 0.000 2.849 130 T HA 0.051 4.362 4.350 -0.066 0.000 0.289 130 T C -2.257 172.407 174.700 -0.059 0.000 1.010 130 T CA -0.324 61.748 62.100 -0.046 0.000 1.161 130 T CB -0.430 68.402 68.868 -0.060 0.000 0.989 130 T HN 0.335 nan 8.240 nan 0.000 0.523 131 P HA 0.265 nan 4.420 nan 0.000 0.271 131 P C -0.711 176.520 177.300 -0.115 0.000 1.218 131 P CA -0.612 62.445 63.100 -0.071 0.000 0.780 131 P CB 0.480 32.135 31.700 -0.076 0.000 0.901 132 L N 4.174 125.340 121.223 -0.095 0.000 2.333 132 L HA 0.458 4.759 4.340 -0.066 0.000 0.280 132 L C -1.223 175.613 176.870 -0.058 0.000 1.004 132 L CA -0.476 54.311 54.840 -0.089 0.000 0.820 132 L CB 1.694 43.718 42.059 -0.058 0.000 1.247 132 L HN 0.024 nan 8.230 nan 0.000 0.416 133 V N 5.925 125.750 119.914 -0.147 0.000 2.357 133 V HA 0.386 4.467 4.120 -0.066 0.000 0.284 133 V C -0.769 175.419 176.094 0.157 0.000 1.018 133 V CA -0.368 61.884 62.300 -0.080 0.000 0.841 133 V CB 1.125 32.709 31.823 -0.398 0.000 0.991 133 V HN 0.632 nan 8.190 nan 0.000 0.437 134 F N 4.565 124.580 119.950 0.108 0.000 2.403 134 F HA 0.707 5.193 4.527 -0.068 0.000 0.355 134 F C 0.185 176.145 175.800 0.268 0.000 1.119 134 F CA 0.143 58.260 58.000 0.195 0.000 1.007 134 F CB 1.418 40.540 39.000 0.204 0.000 1.194 134 F HN 0.436 nan 8.300 nan 0.000 0.443 135 S N 3.183 118.712 115.700 -0.285 0.000 2.607 135 S HA 1.002 5.432 4.470 -0.066 0.000 0.303 135 S C -0.151 173.995 174.600 -0.757 0.000 1.086 135 S CA -0.222 57.728 58.200 -0.416 0.000 0.995 135 S CB 1.763 64.836 63.200 -0.212 0.000 1.084 135 S HN 1.176 nan 8.310 nan 0.000 0.507 136 G N 0.578 108.705 108.800 -1.122 0.000 2.333 136 G HA2 0.438 4.359 3.960 -0.066 0.000 0.288 136 G HA3 0.438 4.359 3.960 -0.066 0.000 0.288 136 G C -2.225 172.220 174.900 -0.759 0.000 1.286 136 G CA -0.623 44.001 45.100 -0.794 0.000 0.865 136 G HN 0.685 nan 8.290 nan 0.000 0.506 137 Q N -0.454 119.213 119.800 -0.221 0.000 2.315 137 Q HA 0.595 4.896 4.340 -0.066 0.000 0.273 137 Q C -1.366 174.773 176.000 0.231 0.000 1.053 137 Q CA -0.756 55.052 55.803 0.008 0.000 0.817 137 Q CB 2.604 31.309 28.738 -0.055 0.000 1.326 137 Q HN 0.637 nan 8.270 nan 0.000 0.423 138 V N 3.262 123.369 119.914 0.321 0.000 2.461 138 V HA 0.482 4.562 4.120 -0.066 0.000 0.275 138 V C 0.429 176.620 176.094 0.162 0.000 1.047 138 V CA 0.175 62.651 62.300 0.293 0.000 0.955 138 V CB 0.694 32.683 31.823 0.278 0.000 0.988 138 V HN 0.912 nan 8.190 nan 0.000 0.471 139 T N 0.928 115.564 114.554 0.137 0.000 2.864 139 T HA 0.622 4.933 4.350 -0.066 0.000 0.289 139 T C -0.681 174.066 174.700 0.079 0.000 1.082 139 T CA -0.738 61.411 62.100 0.082 0.000 1.009 139 T CB 2.183 71.079 68.868 0.048 0.000 1.234 139 T HN 0.690 nan 8.240 nan 0.000 0.526 140 D N 0.684 121.116 120.400 0.054 0.000 2.511 140 D HA 0.287 4.887 4.640 -0.066 0.000 0.276 140 D C 1.416 177.740 176.300 0.040 0.000 1.220 140 D CA -0.891 53.138 54.000 0.048 0.000 1.077 140 D CB -0.059 40.763 40.800 0.037 0.000 1.126 140 D HN 0.259 nan 8.370 nan 0.000 0.583 141 L N -0.180 121.064 121.223 0.035 0.000 2.127 141 L HA -0.095 4.205 4.340 -0.066 0.000 0.211 141 L C 1.467 178.347 176.870 0.017 0.000 1.089 141 L CA 1.682 56.538 54.840 0.027 0.000 0.757 141 L CB -1.087 40.988 42.059 0.025 0.000 0.899 141 L HN 0.450 nan 8.230 nan 0.000 0.434 142 D N -1.263 119.146 120.400 0.015 0.000 2.305 142 D HA 0.131 4.732 4.640 -0.066 0.000 0.206 142 D C 1.689 177.992 176.300 0.004 0.000 0.974 142 D CA 1.084 55.090 54.000 0.008 0.000 0.871 142 D CB 0.503 41.308 40.800 0.009 0.000 0.947 142 D HN 0.366 nan 8.370 nan 0.000 0.516 143 G N 0.952 109.757 108.800 0.008 0.000 2.154 143 G HA2 -0.224 3.696 3.960 -0.066 0.000 0.186 143 G HA3 -0.224 3.696 3.960 -0.066 0.000 0.186 143 G C -0.192 174.711 174.900 0.005 0.000 1.000 143 G CA -0.514 44.587 45.100 0.002 0.000 0.664 143 G HN 0.310 nan 8.290 nan 0.000 0.513 144 N N 0.990 119.698 118.700 0.012 0.000 2.468 144 N HA 0.457 5.158 4.740 -0.066 0.000 0.265 144 N C 1.039 176.564 175.510 0.024 0.000 1.199 144 N CA 0.265 53.324 53.050 0.015 0.000 0.928 144 N CB 0.919 39.416 38.487 0.017 0.000 1.059 144 N HN 0.440 nan 8.380 nan 0.000 0.467 145 G N 1.618 110.432 108.800 0.022 0.000 2.559 145 G HA2 0.200 4.121 3.960 -0.066 0.000 0.235 145 G HA3 0.200 4.121 3.960 -0.066 0.000 0.235 145 G C -0.350 174.576 174.900 0.044 0.000 1.266 145 G CA -0.346 44.774 45.100 0.034 0.000 0.847 145 G HN 0.448 nan 8.290 nan 0.000 0.583 146 L N 1.684 122.944 121.223 0.061 0.000 2.342 146 L HA 0.499 4.800 4.340 -0.066 0.000 0.276 146 L C 0.745 177.653 176.870 0.063 0.000 0.997 146 L CA -0.841 54.035 54.840 0.061 0.000 0.838 146 L CB 1.526 43.628 42.059 0.071 0.000 1.224 146 L HN 0.680 nan 8.230 nan 0.000 0.416 147 A N 1.952 124.801 122.820 0.049 0.000 2.366 147 A HA 0.579 4.859 4.320 -0.066 0.000 0.249 147 A C 1.248 178.859 177.584 0.044 0.000 1.084 147 A CA 0.658 52.723 52.037 0.046 0.000 0.794 147 A CB 0.370 19.391 19.000 0.035 0.000 1.034 147 A HN 1.133 nan 8.150 nan 0.000 0.491 148 G N -0.880 107.945 108.800 0.043 0.000 2.184 148 G HA2 0.138 4.059 3.960 -0.066 0.000 0.264 148 G HA3 0.138 4.059 3.960 -0.066 0.000 0.264 148 G C 0.548 175.472 174.900 0.041 0.000 0.975 148 G CA 0.592 45.714 45.100 0.037 0.000 0.642 148 G HN 2.141 nan 8.290 nan 0.000 0.536 149 A N 0.107 122.961 122.820 0.057 0.000 2.354 149 A HA 0.683 4.964 4.320 -0.066 0.000 0.269 149 A C 0.432 178.048 177.584 0.053 0.000 1.109 149 A CA 0.113 52.187 52.037 0.062 0.000 0.800 149 A CB 0.545 19.602 19.000 0.095 0.000 1.045 149 A HN 0.437 nan 8.150 nan 0.000 0.489 150 K N 1.514 121.929 120.400 0.025 0.000 2.324 150 K HA 0.575 4.856 4.320 -0.066 0.000 0.253 150 K C -1.567 175.010 176.600 -0.039 0.000 0.932 150 K CA -0.750 55.541 56.287 0.006 0.000 0.799 150 K CB 2.308 34.810 32.500 0.003 0.000 1.154 150 K HN 0.305 nan 8.250 nan 0.000 0.425 151 V N 2.436 122.316 119.914 -0.057 0.000 2.334 151 V HA 0.181 4.262 4.120 -0.066 0.000 0.281 151 V C -0.310 175.765 176.094 -0.033 0.000 1.016 151 V CA -0.800 61.425 62.300 -0.125 0.000 0.832 151 V CB 1.052 32.734 31.823 -0.235 0.000 0.999 151 V HN 0.707 nan 8.190 nan 0.000 0.439 152 E N 4.073 124.282 120.200 0.015 0.000 2.130 152 E HA 0.482 4.792 4.350 -0.066 0.000 0.284 152 E C -0.898 175.854 176.600 0.253 0.000 1.018 152 E CA -0.516 55.978 56.400 0.156 0.000 0.817 152 E CB 1.853 31.692 29.700 0.232 0.000 1.078 152 E HN 0.450 nan 8.360 nan 0.000 0.396 153 L N 5.278 126.663 121.223 0.269 0.000 2.346 153 L HA 0.664 4.964 4.340 -0.066 0.000 0.276 153 L C -1.784 175.380 176.870 0.490 0.000 1.006 153 L CA -0.444 54.548 54.840 0.254 0.000 0.817 153 L CB 0.723 42.842 42.059 0.101 0.000 1.272 153 L HN 0.625 nan 8.230 nan 0.000 0.421 154 W N 5.129 126.550 121.300 0.202 0.000 3.372 154 W HA 0.736 5.360 4.660 -0.060 0.000 0.315 154 W C -1.739 174.996 176.519 0.359 0.000 1.223 154 W CA -0.583 56.899 57.345 0.228 0.000 1.202 154 W CB 0.593 30.210 29.460 0.262 0.000 1.367 154 W HN 0.916 nan 8.180 nan 0.000 0.531 155 H N 1.408 120.618 119.070 0.234 0.000 2.967 155 H HA 0.722 5.241 4.556 -0.063 0.000 0.318 155 H C -1.288 173.796 175.328 -0.407 0.000 1.375 155 H CA -0.733 55.289 56.048 -0.043 0.000 1.132 155 H CB 0.868 30.520 29.762 -0.184 0.000 1.848 155 H HN 0.968 nan 8.280 nan 0.000 0.524 156 A N 1.239 123.559 122.820 -0.833 0.000 2.366 156 A HA 0.288 4.569 4.320 -0.066 0.000 0.249 156 A C 0.027 177.459 177.584 -0.253 0.000 1.084 156 A CA 0.206 51.723 52.037 -0.867 0.000 0.794 156 A CB -0.127 18.337 19.000 -0.894 0.000 1.034 156 A HN 0.767 nan 8.150 nan 0.000 0.491 157 D N -0.061 120.254 120.400 -0.142 0.000 2.433 157 D HA 0.058 4.658 4.640 -0.066 0.000 0.255 157 D C 0.631 176.968 176.300 0.062 0.000 1.226 157 D CA -0.434 53.563 54.000 -0.004 0.000 1.015 157 D CB 0.183 41.001 40.800 0.029 0.000 1.091 157 D HN 0.435 nan 8.370 nan 0.000 0.527 158 N N -0.948 117.798 118.700 0.077 0.000 2.417 158 N HA -0.147 4.554 4.740 -0.066 0.000 0.187 158 N C 0.247 175.834 175.510 0.130 0.000 1.027 158 N CA 0.925 54.026 53.050 0.086 0.000 0.891 158 N CB -0.042 38.482 38.487 0.062 0.000 0.956 158 N HN 0.328 nan 8.380 nan 0.000 0.442 159 D N -1.132 119.381 120.400 0.188 0.000 2.328 159 D HA 0.144 4.745 4.640 -0.066 0.000 0.221 159 D C 0.896 177.306 176.300 0.182 0.000 1.072 159 D CA 0.536 54.695 54.000 0.264 0.000 0.850 159 D CB -0.021 41.051 40.800 0.455 0.000 0.922 159 D HN 0.343 nan 8.370 nan 0.000 0.516 160 G N 0.953 109.836 108.800 0.138 0.000 2.160 160 G HA2 -0.302 3.619 3.960 -0.066 0.000 0.251 160 G HA3 -0.302 3.619 3.960 -0.066 0.000 0.251 160 G C -0.184 174.741 174.900 0.042 0.000 1.008 160 G CA 0.026 45.199 45.100 0.120 0.000 0.724 160 G HN 0.321 nan 8.290 nan 0.000 0.514 161 Y N -1.149 119.219 120.300 0.113 0.000 2.420 161 Y HA 0.685 5.194 4.550 -0.068 0.000 0.334 161 Y C 0.290 176.140 175.900 -0.083 0.000 1.094 161 Y CA -1.089 57.077 58.100 0.110 0.000 1.126 161 Y CB 1.275 39.825 38.460 0.151 0.000 1.217 161 Y HN 0.136 nan 8.280 nan 0.000 0.462 162 Y N 0.415 120.765 120.300 0.082 0.000 2.377 162 Y HA 0.304 4.818 4.550 -0.059 0.000 0.339 162 Y C 0.276 176.242 175.900 0.109 0.000 1.011 162 Y CA -1.238 56.866 58.100 0.008 0.000 1.093 162 Y CB 1.623 39.949 38.460 -0.224 0.000 1.201 162 Y HN 0.592 nan 8.280 nan 0.000 0.455 163 S N 2.465 118.276 115.700 0.185 0.000 2.552 163 S HA 0.022 4.452 4.470 -0.066 0.000 0.289 163 S C 0.218 174.848 174.600 0.049 0.000 1.304 163 S CA 0.034 58.259 58.200 0.041 0.000 1.063 163 S CB 0.606 63.794 63.200 -0.020 0.000 0.848 163 S HN 0.915 nan 8.310 nan 0.000 0.499 164 Q N -0.154 119.555 119.800 -0.150 0.000 2.360 164 Q HA -0.188 4.112 4.340 -0.066 0.000 0.192 164 Q C -0.478 175.178 176.000 -0.573 0.000 0.615 164 Q CA 1.685 57.262 55.803 -0.377 0.000 1.355 164 Q CB -1.734 26.709 28.738 -0.491 0.000 1.324 164 Q HN 0.896 nan 8.270 nan 0.000 0.885 165 F N -0.485 119.485 119.950 0.033 0.000 2.791 165 F HA 0.591 5.079 4.527 -0.066 0.000 0.316 165 F C 0.272 176.163 175.800 0.153 0.000 1.134 165 F CA 0.294 58.366 58.000 0.120 0.000 1.222 165 F CB 1.764 40.880 39.000 0.193 0.000 1.034 165 F HN 0.086 nan 8.300 nan 0.000 0.516 166 A N -0.177 122.724 122.820 0.135 0.000 2.512 166 A HA 0.524 4.804 4.320 -0.066 0.000 0.290 166 A C -2.296 175.262 177.584 -0.042 0.000 1.041 166 A CA -0.869 51.243 52.037 0.127 0.000 0.911 166 A CB 0.675 19.783 19.000 0.179 0.000 1.407 166 A HN 0.001 nan 8.150 nan 0.000 0.398 167 P HA -0.188 nan 4.420 nan 0.000 0.222 167 P C 1.054 178.332 177.300 -0.037 0.000 1.142 167 P CA 1.726 64.811 63.100 -0.026 0.000 0.788 167 P CB -0.016 31.690 31.700 0.009 0.000 0.767 168 H N -2.240 116.757 119.070 -0.122 0.000 2.563 168 H HA 0.174 4.689 4.556 -0.068 0.000 0.264 168 H C 0.419 175.680 175.328 -0.111 0.000 0.957 168 H CA -0.007 55.966 56.048 -0.125 0.000 1.173 168 H CB -0.528 29.136 29.762 -0.164 0.000 1.420 168 H HN 0.126 nan 8.280 nan 0.000 0.551 169 L N 2.714 123.593 121.223 -0.572 0.000 2.312 169 L HA 0.356 4.657 4.340 -0.066 0.000 0.281 169 L C -2.073 174.660 176.870 -0.228 0.000 1.070 169 L CA -2.166 52.429 54.840 -0.409 0.000 0.805 169 L CB 1.152 42.956 42.059 -0.425 0.000 1.174 169 L HN -0.048 nan 8.230 nan 0.000 0.434 170 P HA -0.076 nan 4.420 nan 0.000 0.264 170 P C 0.428 177.619 177.300 -0.182 0.000 1.179 170 P CA -0.006 63.020 63.100 -0.125 0.000 0.763 170 P CB 0.449 32.116 31.700 -0.054 0.000 0.806 171 E N 1.460 121.490 120.200 -0.284 0.000 2.204 171 E HA -0.187 4.123 4.350 -0.066 0.000 0.195 171 E C 0.187 176.380 176.600 -0.677 0.000 0.990 171 E CA 1.187 57.252 56.400 -0.558 0.000 0.821 171 E CB -0.357 28.887 29.700 -0.760 0.000 0.750 171 E HN 0.559 nan 8.360 nan 0.000 0.477 172 W N 1.715 122.991 121.300 -0.039 0.000 2.926 172 W HA 0.325 4.944 4.660 -0.068 0.000 0.419 172 W C 0.147 176.655 176.519 -0.018 0.000 0.993 172 W CA -1.060 56.272 57.345 -0.022 0.000 2.025 172 W CB 0.159 29.608 29.460 -0.019 0.000 1.152 172 W HN -0.097 nan 8.180 nan 0.000 0.659 173 N N 2.297 121.055 118.700 0.097 0.000 2.359 173 N HA -0.052 4.648 4.740 -0.066 0.000 0.261 173 N C 0.788 176.318 175.510 0.033 0.000 1.267 173 N CA 0.706 53.781 53.050 0.041 0.000 0.864 173 N CB 0.421 38.889 38.487 -0.033 0.000 1.063 173 N HN 0.272 nan 8.380 nan 0.000 0.474 174 L N 0.999 122.217 121.223 -0.008 0.000 3.737 174 L HA -0.305 3.996 4.340 -0.066 0.000 0.418 174 L C -0.263 176.615 176.870 0.013 0.000 1.216 174 L CA 0.825 55.585 54.840 -0.133 0.000 0.915 174 L CB -1.367 40.420 42.059 -0.453 0.000 1.834 174 L HN 0.634 nan 8.230 nan 0.000 0.943 175 R N -0.550 120.047 120.500 0.162 0.000 2.725 175 R HA 0.848 5.148 4.340 -0.066 0.000 0.277 175 R C 0.141 176.540 176.300 0.166 0.000 0.987 175 R CA -0.228 56.033 56.100 0.269 0.000 0.901 175 R CB 2.262 32.820 30.300 0.429 0.000 1.207 175 R HN 0.117 nan 8.270 nan 0.000 0.463 176 G N 0.083 108.954 108.800 0.118 0.000 2.411 176 G HA2 0.254 4.174 3.960 -0.066 0.000 0.295 176 G HA3 0.254 4.174 3.960 -0.066 0.000 0.295 176 G C -1.423 173.487 174.900 0.017 0.000 1.542 176 G CA -0.567 44.536 45.100 0.006 0.000 0.814 176 G HN 0.312 nan 8.290 nan 0.000 0.557 177 T N 1.569 116.098 114.554 -0.042 0.000 2.963 177 T HA 0.451 4.762 4.350 -0.066 0.000 0.343 177 T C 0.083 174.782 174.700 -0.001 0.000 1.146 177 T CA -0.119 61.970 62.100 -0.017 0.000 1.016 177 T CB 0.357 69.192 68.868 -0.055 0.000 1.046 177 T HN 0.402 nan 8.240 nan 0.000 0.496 178 I N 4.077 124.660 120.570 0.022 0.000 2.416 178 I HA 0.199 4.330 4.170 -0.066 0.000 0.288 178 I C 0.301 176.446 176.117 0.047 0.000 1.051 178 I CA -0.375 60.952 61.300 0.045 0.000 1.375 178 I CB 0.493 38.536 38.000 0.072 0.000 1.407 178 I HN 0.417 nan 8.210 nan 0.000 0.516 179 I N 6.425 127.029 120.570 0.056 0.000 2.301 179 I HA 0.303 4.434 4.170 -0.066 0.000 0.292 179 I C 0.793 176.968 176.117 0.096 0.000 1.046 179 I CA -0.293 61.042 61.300 0.059 0.000 1.282 179 I CB 0.231 38.254 38.000 0.039 0.000 1.409 179 I HN 0.616 nan 8.210 nan 0.000 0.484 180 A N 5.970 128.860 122.820 0.118 0.000 2.407 180 A HA 0.279 4.560 4.320 -0.066 0.000 0.248 180 A C 0.351 178.002 177.584 0.112 0.000 1.082 180 A CA -0.521 51.615 52.037 0.165 0.000 0.785 180 A CB 0.135 19.264 19.000 0.216 0.000 1.020 180 A HN 0.781 nan 8.150 nan 0.000 0.489 181 D N 0.912 121.374 120.400 0.103 0.000 2.363 181 D HA 0.148 4.748 4.640 -0.066 0.000 0.240 181 D C 0.867 177.201 176.300 0.058 0.000 1.236 181 D CA 0.230 54.271 54.000 0.068 0.000 0.927 181 D CB 0.248 41.081 40.800 0.055 0.000 1.150 181 D HN 0.566 nan 8.370 nan 0.000 0.458 182 E N -0.029 120.197 120.200 0.043 0.000 2.236 182 E HA -0.290 4.021 4.350 -0.066 0.000 0.205 182 E C 1.154 177.776 176.600 0.035 0.000 1.028 182 E CA 1.746 58.167 56.400 0.035 0.000 0.827 182 E CB -0.541 29.174 29.700 0.026 0.000 0.735 182 E HN 0.575 nan 8.360 nan 0.000 0.470 183 E N -0.344 119.877 120.200 0.034 0.000 2.478 183 E HA 0.126 4.436 4.350 -0.066 0.000 0.194 183 E C 1.044 177.672 176.600 0.046 0.000 1.045 183 E CA 0.639 57.057 56.400 0.030 0.000 0.868 183 E CB 0.277 29.986 29.700 0.014 0.000 0.885 183 E HN 0.429 nan 8.360 nan 0.000 0.505 184 G N 2.287 111.130 108.800 0.070 0.000 2.182 184 G HA2 -0.299 3.622 3.960 -0.066 0.000 0.248 184 G HA3 -0.299 3.622 3.960 -0.066 0.000 0.248 184 G C 0.038 175.025 174.900 0.145 0.000 1.042 184 G CA 0.082 45.251 45.100 0.115 0.000 0.775 184 G HN 0.144 nan 8.290 nan 0.000 0.501 185 R N -0.835 119.723 120.500 0.097 0.000 2.598 185 R HA 0.734 5.035 4.340 -0.066 0.000 0.279 185 R C -0.195 176.175 176.300 0.117 0.000 0.984 185 R CA -0.658 55.448 56.100 0.010 0.000 0.999 185 R CB 1.177 31.445 30.300 -0.054 0.000 1.114 185 R HN 0.614 nan 8.270 nan 0.000 0.493 186 Y N -2.041 118.298 120.300 0.065 0.000 2.552 186 Y HA 0.431 4.940 4.550 -0.068 0.000 0.337 186 Y C -1.123 174.823 175.900 0.076 0.000 1.094 186 Y CA -1.135 57.020 58.100 0.091 0.000 1.028 186 Y CB 1.738 40.288 38.460 0.150 0.000 1.321 186 Y HN 0.498 nan 8.280 nan 0.000 0.456 187 E N 4.317 124.651 120.200 0.222 0.000 2.279 187 E HA 0.495 4.806 4.350 -0.066 0.000 0.252 187 E C -1.901 174.858 176.600 0.265 0.000 0.894 187 E CA -0.551 55.959 56.400 0.183 0.000 0.785 187 E CB 1.135 30.892 29.700 0.094 0.000 1.237 187 E HN 0.829 nan 8.360 nan 0.000 0.418 188 I N 3.152 123.943 120.570 0.369 0.000 2.389 188 I HA 0.280 4.411 4.170 -0.066 0.000 0.288 188 I C -0.063 176.213 176.117 0.264 0.000 0.999 188 I CA -0.698 60.797 61.300 0.326 0.000 1.129 188 I CB 2.113 40.356 38.000 0.405 0.000 1.288 188 I HN 0.280 nan 8.210 nan 0.000 0.444 189 T N 4.029 118.684 114.554 0.169 0.000 2.829 189 T HA 0.536 4.847 4.350 -0.066 0.000 0.282 189 T C -0.059 174.705 174.700 0.107 0.000 0.990 189 T CA -0.248 61.916 62.100 0.106 0.000 1.028 189 T CB 1.864 70.772 68.868 0.067 0.000 0.951 189 T HN 0.736 nan 8.240 nan 0.000 0.460 190 T N 1.374 115.979 114.554 0.086 0.000 2.598 190 T HA 0.666 4.977 4.350 -0.066 0.000 0.289 190 T C -1.200 173.536 174.700 0.060 0.000 1.056 190 T CA -0.787 61.378 62.100 0.109 0.000 1.088 190 T CB 0.599 69.584 68.868 0.195 0.000 1.519 190 T HN 0.634 nan 8.240 nan 0.000 0.488 191 I N 0.746 121.375 120.570 0.097 0.000 2.664 191 I HA 0.756 4.887 4.170 -0.066 0.000 0.308 191 I C -0.172 175.902 176.117 -0.071 0.000 0.984 191 I CA -0.941 60.376 61.300 0.028 0.000 1.213 191 I CB 1.474 39.507 38.000 0.054 0.000 1.379 191 I HN 0.549 nan 8.210 nan 0.000 0.501 192 Q N 5.752 125.463 119.800 -0.149 0.000 2.281 192 Q HA 0.397 4.698 4.340 -0.066 0.000 0.267 192 Q C -2.483 173.338 176.000 -0.299 0.000 1.053 192 Q CA -1.202 54.408 55.803 -0.321 0.000 0.905 192 Q CB 0.593 29.150 28.738 -0.301 0.000 1.195 192 Q HN 0.443 nan 8.270 nan 0.000 0.398 193 P HA 0.244 nan 4.420 nan 0.000 0.272 193 P C -1.472 175.730 177.300 -0.163 0.000 1.230 193 P CA -0.198 62.771 63.100 -0.218 0.000 0.788 193 P CB 1.074 32.628 31.700 -0.243 0.000 0.949 194 A N 2.427 125.233 122.820 -0.023 0.000 2.354 194 A HA 0.720 5.001 4.320 -0.066 0.000 0.321 194 A C -2.573 175.131 177.584 0.200 0.000 1.125 194 A CA -2.042 50.031 52.037 0.059 0.000 0.799 194 A CB -0.133 18.911 19.000 0.073 0.000 1.293 194 A HN 0.350 nan 8.150 nan 0.000 0.452 195 P HA 0.099 nan 4.420 nan 0.000 0.264 195 P C -1.274 176.403 177.300 0.628 0.000 1.183 195 P CA 0.796 64.192 63.100 0.494 0.000 0.763 195 P CB -0.010 31.976 31.700 0.477 0.000 0.807 196 Y N 2.365 122.953 120.300 0.481 0.000 2.352 196 Y HA 0.359 4.865 4.550 -0.073 0.000 0.339 196 Y C -0.081 175.856 175.900 0.061 0.000 0.992 196 Y CA -0.898 57.371 58.100 0.282 0.000 1.100 196 Y CB 1.482 40.070 38.460 0.214 0.000 1.192 196 Y HN 0.295 nan 8.280 nan 0.000 0.458 197 Q N 7.256 126.453 119.800 -1.005 0.000 2.274 197 Q HA 0.407 4.707 4.340 -0.066 0.000 0.256 197 Q C -0.146 175.083 176.000 -1.285 0.000 0.927 197 Q CA -0.849 54.080 55.803 -1.456 0.000 0.939 197 Q CB 0.838 28.537 28.738 -1.731 0.000 1.201 197 Q HN 0.858 nan 8.270 nan 0.000 0.426 198 I N 1.353 121.475 120.570 -0.746 0.000 2.938 198 I HA 0.359 4.489 4.170 -0.066 0.000 0.285 198 I C -2.221 173.707 176.117 -0.315 0.000 1.182 198 I CA -2.125 58.962 61.300 -0.354 0.000 1.388 198 I CB 0.315 38.281 38.000 -0.057 0.000 1.390 198 I HN 0.460 nan 8.210 nan 0.000 0.600 199 P HA 0.061 nan 4.420 nan 0.000 0.265 199 P C 0.057 177.316 177.300 -0.067 0.000 1.193 199 P CA 0.113 63.164 63.100 -0.082 0.000 0.765 199 P CB 0.625 32.344 31.700 0.032 0.000 0.823 200 T N -2.756 111.752 114.554 -0.078 0.000 3.016 200 T HA 0.072 4.383 4.350 -0.066 0.000 0.271 200 T C 0.411 175.108 174.700 -0.004 0.000 0.968 200 T CA -0.095 61.981 62.100 -0.041 0.000 0.891 200 T CB -0.528 68.288 68.868 -0.086 0.000 1.149 200 T HN 0.297 nan 8.240 nan 0.000 0.524 201 D N 1.363 121.759 120.400 -0.007 0.000 2.352 201 D HA 0.443 5.044 4.640 -0.066 0.000 0.236 201 D C 0.916 177.222 176.300 0.011 0.000 1.148 201 D CA -0.421 53.582 54.000 0.006 0.000 0.844 201 D CB -0.002 40.801 40.800 0.005 0.000 0.933 201 D HN 0.546 nan 8.370 nan 0.000 0.507 202 G N -0.048 108.762 108.800 0.017 0.000 3.042 202 G HA2 0.422 4.343 3.960 -0.066 0.000 0.278 202 G HA3 0.422 4.343 3.960 -0.066 0.000 0.278 202 G C -2.099 172.817 174.900 0.027 0.000 1.371 202 G CA -1.716 43.383 45.100 -0.001 0.000 1.009 202 G HN -0.246 nan 8.290 nan 0.000 0.523 203 P HA -0.029 nan 4.420 nan 0.000 0.219 203 P C 1.800 179.244 177.300 0.240 0.000 1.146 203 P CA 1.473 64.567 63.100 -0.010 0.000 0.808 203 P CB 0.210 31.621 31.700 -0.482 0.000 0.779 204 T N -1.295 113.358 114.554 0.164 0.000 2.770 204 T HA -0.037 4.273 4.350 -0.066 0.000 0.263 204 T C 2.041 176.990 174.700 0.415 0.000 1.039 204 T CA 1.668 64.006 62.100 0.397 0.000 1.142 204 T CB -1.154 67.920 68.868 0.344 0.000 0.868 204 T HN 0.163 nan 8.240 nan 0.000 0.435 205 G N 0.529 109.465 108.800 0.228 0.000 2.422 205 G HA2 -0.186 3.735 3.960 -0.066 0.000 0.218 205 G HA3 -0.186 3.735 3.960 -0.066 0.000 0.218 205 G C 1.467 176.462 174.900 0.159 0.000 1.140 205 G CA 0.406 45.597 45.100 0.152 0.000 0.775 205 G HN 0.433 nan 8.290 nan 0.000 0.545 206 Q N -0.942 118.975 119.800 0.195 0.000 2.124 206 Q HA -0.108 4.192 4.340 -0.066 0.000 0.202 206 Q C 2.130 178.251 176.000 0.202 0.000 0.977 206 Q CA 1.039 56.950 55.803 0.180 0.000 0.850 206 Q CB -0.211 28.648 28.738 0.201 0.000 0.901 206 Q HN 0.535 nan 8.270 nan 0.000 0.429 207 F N 0.516 120.559 119.950 0.155 0.000 2.146 207 F HA -0.155 4.333 4.527 -0.066 0.000 0.298 207 F C 1.655 177.450 175.800 -0.009 0.000 1.096 207 F CA 1.199 59.208 58.000 0.015 0.000 1.275 207 F CB -0.103 38.975 39.000 0.130 0.000 1.008 207 F HN -0.013 nan 8.300 nan 0.000 0.480 208 I N 0.055 120.602 120.570 -0.040 0.000 2.286 208 I HA -0.188 3.943 4.170 -0.066 0.000 0.245 208 I C 2.354 178.398 176.117 -0.122 0.000 1.104 208 I CA 1.381 62.592 61.300 -0.149 0.000 1.397 208 I CB -0.500 37.530 38.000 0.051 0.000 1.072 208 I HN 0.110 nan 8.210 nan 0.000 0.417 209 E N 1.736 121.912 120.200 -0.039 0.000 2.058 209 E HA -0.232 4.079 4.350 -0.066 0.000 0.194 209 E C 2.122 178.689 176.600 -0.056 0.000 0.997 209 E CA 1.854 58.239 56.400 -0.025 0.000 0.801 209 E CB -0.230 29.477 29.700 0.011 0.000 0.746 209 E HN 0.403 nan 8.360 nan 0.000 0.450 210 A N 0.512 123.284 122.820 -0.080 0.000 2.070 210 A HA -0.190 4.091 4.320 -0.066 0.000 0.220 210 A C 1.835 179.332 177.584 -0.146 0.000 1.159 210 A CA 1.654 53.633 52.037 -0.097 0.000 0.656 210 A CB -0.579 18.366 19.000 -0.093 0.000 0.800 210 A HN 0.539 nan 8.150 nan 0.000 0.453 211 Q N -1.569 118.101 119.800 -0.217 0.000 2.188 211 Q HA 0.160 4.460 4.340 -0.066 0.000 0.212 211 Q C -0.401 175.523 176.000 -0.126 0.000 0.846 211 Q CA -0.111 55.567 55.803 -0.209 0.000 0.989 211 Q CB -0.091 28.443 28.738 -0.341 0.000 1.114 211 Q HN 0.352 nan 8.270 nan 0.000 0.488 212 N N 0.593 119.246 118.700 -0.080 0.000 2.708 212 N HA -0.157 4.543 4.740 -0.066 0.000 0.249 212 N C 0.127 175.635 175.510 -0.003 0.000 1.097 212 N CA 1.252 54.288 53.050 -0.023 0.000 0.710 212 N CB -1.458 37.026 38.487 -0.004 0.000 1.032 212 N HN 0.655 nan 8.380 nan 0.000 0.551 213 G N -0.735 108.038 108.800 -0.045 0.000 2.535 213 G HA2 0.425 4.346 3.960 -0.066 0.000 0.282 213 G HA3 0.425 4.346 3.960 -0.066 0.000 0.282 213 G C -0.107 174.822 174.900 0.049 0.000 1.350 213 G CA -0.267 44.816 45.100 -0.028 0.000 1.039 213 G HN 0.560 nan 8.290 nan 0.000 0.509 214 H N -1.636 117.453 119.070 0.031 0.000 2.690 214 H HA 0.508 5.027 4.556 -0.062 0.000 0.368 214 H C -2.532 172.749 175.328 -0.078 0.000 1.150 214 H CA -2.099 53.958 56.048 0.016 0.000 1.174 214 H CB 2.678 32.476 29.762 0.061 0.000 1.684 214 H HN 0.272 nan 8.280 nan 0.000 0.538 215 P HA 0.162 nan 4.420 nan 0.000 0.248 215 P C -1.129 175.897 177.300 -0.457 0.000 1.708 215 P CA -0.231 62.699 63.100 -0.284 0.000 1.062 215 P CB -0.524 30.968 31.700 -0.346 0.000 1.562 216 W N 1.206 122.395 121.300 -0.186 0.000 2.469 216 W HA 0.426 5.056 4.660 -0.051 0.000 0.320 216 W C 0.773 177.173 176.519 -0.200 0.000 1.086 216 W CA -0.593 56.469 57.345 -0.471 0.000 1.211 216 W CB 1.417 29.878 29.460 -1.665 0.000 1.298 216 W HN -0.263 nan 8.180 nan 0.000 0.525 217 R N 3.766 124.416 120.500 0.250 0.000 2.532 217 R HA 0.407 4.708 4.340 -0.066 0.000 0.295 217 R C -2.234 174.383 176.300 0.528 0.000 0.968 217 R CA -1.883 54.436 56.100 0.364 0.000 0.916 217 R CB 1.026 31.587 30.300 0.434 0.000 1.124 217 R HN 0.126 nan 8.270 nan 0.000 0.463 218 P HA -0.067 nan 4.420 nan 0.000 0.269 218 P C -0.499 177.184 177.300 0.638 0.000 1.211 218 P CA -0.017 63.419 63.100 0.560 0.000 0.781 218 P CB 0.436 32.375 31.700 0.398 0.000 0.877 219 A N 2.411 125.544 122.820 0.522 0.000 2.483 219 A HA 0.344 4.624 4.320 -0.066 0.000 0.238 219 A C 0.568 178.444 177.584 0.488 0.000 1.070 219 A CA 0.336 52.624 52.037 0.419 0.000 0.770 219 A CB -0.480 18.695 19.000 0.292 0.000 1.008 219 A HN 0.897 nan 8.150 nan 0.000 0.497 220 H N -0.215 118.957 119.070 0.169 0.000 3.068 220 H HA 0.516 5.033 4.556 -0.064 0.000 0.342 220 H C -2.162 172.990 175.328 -0.294 0.000 1.284 220 H CA -1.013 54.913 56.048 -0.205 0.000 1.181 220 H CB 0.336 29.789 29.762 -0.515 0.000 1.898 220 H HN 0.494 nan 8.280 nan 0.000 0.540 221 L N 2.520 123.488 121.223 -0.424 0.000 2.325 221 L HA 0.384 4.684 4.340 -0.066 0.000 0.278 221 L C 0.189 176.728 176.870 -0.551 0.000 1.023 221 L CA -0.832 53.743 54.840 -0.441 0.000 0.811 221 L CB 1.436 43.208 42.059 -0.479 0.000 1.249 221 L HN 0.520 nan 8.230 nan 0.000 0.431 222 H N 3.814 122.543 119.070 -0.568 0.000 2.463 222 H HA 0.672 5.190 4.556 -0.064 0.000 0.332 222 H C -0.896 173.898 175.328 -0.890 0.000 1.127 222 H CA -0.452 55.010 56.048 -0.976 0.000 1.238 222 H CB 2.135 30.589 29.762 -2.180 0.000 1.478 222 H HN 0.323 nan 8.280 nan 0.000 0.499 223 L N 3.725 124.648 121.223 -0.499 0.000 2.493 223 L HA 0.409 4.710 4.340 -0.066 0.000 0.265 223 L C -0.540 176.257 176.870 -0.122 0.000 0.954 223 L CA -0.309 54.383 54.840 -0.247 0.000 0.844 223 L CB 2.352 44.230 42.059 -0.303 0.000 1.302 223 L HN 0.426 nan 8.230 nan 0.000 0.405 224 I N 3.241 123.825 120.570 0.023 0.000 2.355 224 I HA 0.501 4.632 4.170 -0.066 0.000 0.288 224 I C -0.738 175.284 176.117 -0.159 0.000 0.999 224 I CA -0.868 60.389 61.300 -0.072 0.000 1.163 224 I CB 1.874 39.832 38.000 -0.070 0.000 1.316 224 I HN 0.212 nan 8.210 nan 0.000 0.454 225 V N 5.060 124.825 119.914 -0.249 0.000 2.417 225 V HA 0.527 4.607 4.120 -0.066 0.000 0.291 225 V C -0.038 175.987 176.094 -0.116 0.000 1.024 225 V CA -0.299 61.836 62.300 -0.274 0.000 0.861 225 V CB 1.650 33.126 31.823 -0.578 0.000 0.985 225 V HN 0.768 nan 8.190 nan 0.000 0.436 226 S N 2.307 117.971 115.700 -0.059 0.000 2.599 226 S HA 0.973 5.404 4.470 -0.066 0.000 0.287 226 S C -0.454 174.153 174.600 0.012 0.000 1.105 226 S CA -0.385 57.806 58.200 -0.015 0.000 0.899 226 S CB 2.154 65.349 63.200 -0.009 0.000 1.100 226 S HN 1.248 nan 8.310 nan 0.000 0.482 227 A N 1.804 124.636 122.820 0.021 0.000 2.604 227 A HA 0.790 5.071 4.320 -0.066 0.000 0.295 227 A C -3.331 174.269 177.584 0.025 0.000 1.067 227 A CA -1.562 50.493 52.037 0.030 0.000 0.683 227 A CB 0.674 19.701 19.000 0.044 0.000 1.281 227 A HN 0.497 nan 8.150 nan 0.000 0.407 228 P HA 0.359 nan 4.420 nan 0.000 0.262 228 P C 1.033 178.345 177.300 0.021 0.000 1.199 228 P CA 2.084 65.197 63.100 0.021 0.000 0.763 228 P CB 0.668 32.380 31.700 0.020 0.000 0.790 229 G N 1.626 110.437 108.800 0.019 0.000 2.176 229 G HA2 -0.199 3.722 3.960 -0.066 0.000 0.253 229 G HA3 -0.199 3.722 3.960 -0.066 0.000 0.253 229 G C 0.141 175.054 174.900 0.021 0.000 0.979 229 G CA -0.145 44.966 45.100 0.018 0.000 0.641 229 G HN 0.467 nan 8.290 nan 0.000 0.530 230 K N 0.805 121.218 120.400 0.023 0.000 2.118 230 K HA 0.516 4.796 4.320 -0.066 0.000 0.254 230 K C 0.125 176.738 176.600 0.021 0.000 0.961 230 K CA -0.891 55.411 56.287 0.026 0.000 0.876 230 K CB 1.492 34.012 32.500 0.034 0.000 1.077 230 K HN 0.434 nan 8.250 nan 0.000 0.440 231 E N 1.321 121.535 120.200 0.023 0.000 2.257 231 E HA 0.083 4.394 4.350 -0.066 0.000 0.278 231 E C -0.681 175.929 176.600 0.017 0.000 1.049 231 E CA -0.080 56.331 56.400 0.019 0.000 0.876 231 E CB 0.645 30.358 29.700 0.021 0.000 1.035 231 E HN 0.357 nan 8.360 nan 0.000 0.419 232 S N 2.457 118.160 115.700 0.006 0.000 2.558 232 S HA 0.015 4.446 4.470 -0.066 0.000 0.287 232 S C -0.389 174.205 174.600 -0.010 0.000 1.321 232 S CA -0.354 57.840 58.200 -0.009 0.000 1.048 232 S CB 1.122 64.310 63.200 -0.020 0.000 0.844 232 S HN 0.465 nan 8.310 nan 0.000 0.512 233 V N 3.915 123.812 119.914 -0.028 0.000 2.540 233 V HA 0.530 4.610 4.120 -0.066 0.000 0.302 233 V C -0.328 175.731 176.094 -0.058 0.000 1.035 233 V CA -0.325 61.965 62.300 -0.017 0.000 0.873 233 V CB 2.085 33.929 31.823 0.035 0.000 0.992 233 V HN 0.897 nan 8.190 nan 0.000 0.428 234 T N 5.309 119.844 114.554 -0.032 0.000 2.771 234 T HA 0.616 4.926 4.350 -0.066 0.000 0.281 234 T C -0.296 174.392 174.700 -0.020 0.000 0.982 234 T CA -0.068 62.011 62.100 -0.036 0.000 0.978 234 T CB 1.289 70.145 68.868 -0.021 0.000 0.930 234 T HN 0.889 nan 8.240 nan 0.000 0.447 235 T N 2.666 117.185 114.554 -0.058 0.000 2.754 235 T HA 0.575 4.885 4.350 -0.066 0.000 0.296 235 T C -1.762 172.830 174.700 -0.179 0.000 1.205 235 T CA -0.617 61.449 62.100 -0.057 0.000 1.009 235 T CB 1.766 70.654 68.868 0.034 0.000 1.368 235 T HN 0.579 nan 8.240 nan 0.000 0.509 236 Q N 0.631 120.288 119.800 -0.238 0.000 2.416 236 Q HA 0.690 4.991 4.340 -0.066 0.000 0.281 236 Q C -1.544 174.107 176.000 -0.582 0.000 1.067 236 Q CA -0.826 54.673 55.803 -0.505 0.000 0.809 236 Q CB 2.813 31.152 28.738 -0.664 0.000 1.418 236 Q HN 0.470 nan 8.270 nan 0.000 0.411 237 L N 1.306 122.066 121.223 -0.773 0.000 2.381 237 L HA 0.625 4.926 4.340 -0.066 0.000 0.268 237 L C -1.251 175.018 176.870 -1.002 0.000 0.997 237 L CA -0.701 53.686 54.840 -0.756 0.000 0.818 237 L CB 1.215 42.899 42.059 -0.625 0.000 1.310 237 L HN 0.606 nan 8.230 nan 0.000 0.416 238 Y N 0.420 120.400 120.300 -0.535 0.000 2.753 238 Y HA 0.641 5.146 4.550 -0.074 0.000 0.324 238 Y C -0.825 174.609 175.900 -0.777 0.000 1.147 238 Y CA -0.801 57.006 58.100 -0.489 0.000 1.173 238 Y CB 1.466 39.836 38.460 -0.151 0.000 1.361 238 Y HN 0.176 nan 8.280 nan 0.000 0.545 239 F N 0.488 120.547 119.950 0.182 0.000 2.518 239 F HA 0.375 4.895 4.527 -0.011 0.000 0.323 239 F C -0.023 175.821 175.800 0.074 0.000 1.129 239 F CA -1.282 56.773 58.000 0.092 0.000 0.920 239 F CB 1.663 40.694 39.000 0.051 0.000 1.160 239 F HN 0.167 nan 8.300 nan 0.000 0.440 240 K N 1.644 122.160 120.400 0.193 0.000 2.524 240 K HA 0.236 4.516 4.320 -0.066 0.000 0.279 240 K C 1.219 177.875 176.600 0.093 0.000 0.993 240 K CA 1.341 57.694 56.287 0.110 0.000 1.030 240 K CB 0.228 32.781 32.500 0.088 0.000 0.891 240 K HN 0.986 nan 8.250 nan 0.000 0.488 241 G N 2.476 111.305 108.800 0.047 0.000 2.189 241 G HA2 -0.280 3.641 3.960 -0.066 0.000 0.267 241 G HA3 -0.280 3.641 3.960 -0.066 0.000 0.267 241 G C 0.457 175.357 174.900 0.000 0.000 0.975 241 G CA 0.273 45.380 45.100 0.012 0.000 0.644 241 G HN 0.971 nan 8.290 nan 0.000 0.537 242 G N -0.215 108.618 108.800 0.054 0.000 2.491 242 G HA2 0.441 4.361 3.960 -0.066 0.000 0.238 242 G HA3 0.441 4.361 3.960 -0.066 0.000 0.238 242 G C 0.123 175.007 174.900 -0.026 0.000 1.277 242 G CA 0.362 45.497 45.100 0.060 0.000 0.851 242 G HN 0.416 nan 8.290 nan 0.000 0.573 243 E N -0.073 120.054 120.200 -0.121 0.000 2.390 243 E HA 0.199 4.509 4.350 -0.066 0.000 0.261 243 E C -0.154 176.328 176.600 -0.197 0.000 1.076 243 E CA 0.061 56.225 56.400 -0.393 0.000 0.905 243 E CB 0.183 29.454 29.700 -0.714 0.000 0.984 243 E HN 0.553 nan 8.360 nan 0.000 0.427 244 W N 1.107 122.365 121.300 -0.070 0.000 3.207 244 W HA -0.287 4.333 4.660 -0.066 0.000 0.291 244 W C 0.998 177.520 176.519 0.005 0.000 1.105 244 W CA 0.041 57.370 57.345 -0.026 0.000 0.612 244 W CB -1.925 27.571 29.460 0.061 0.000 2.140 244 W HN 0.505 nan 8.180 nan 0.000 1.420 245 I N 0.880 121.521 120.570 0.117 0.000 2.676 245 I HA -0.176 3.955 4.170 -0.066 0.000 0.259 245 I C 1.685 177.786 176.117 -0.026 0.000 1.194 245 I CA 1.880 63.192 61.300 0.020 0.000 1.473 245 I CB -0.084 37.913 38.000 -0.004 0.000 1.096 245 I HN -0.041 nan 8.210 nan 0.000 0.443 246 D N -1.065 119.346 120.400 0.019 0.000 2.395 246 D HA 0.188 4.788 4.640 -0.066 0.000 0.213 246 D C 0.613 176.955 176.300 0.070 0.000 1.110 246 D CA 0.527 54.534 54.000 0.010 0.000 0.835 246 D CB 0.319 41.116 40.800 -0.005 0.000 0.965 246 D HN 0.351 nan 8.370 nan 0.000 0.505 247 S N 0.142 115.938 115.700 0.160 0.000 2.701 247 S HA 0.056 4.487 4.470 -0.066 0.000 0.228 247 S C -0.490 174.321 174.600 0.353 0.000 0.948 247 S CA -0.841 57.518 58.200 0.264 0.000 1.129 247 S CB 0.491 63.919 63.200 0.380 0.000 1.352 247 S HN -0.137 nan 8.310 nan 0.000 0.446 248 D N 1.463 121.973 120.400 0.183 0.000 2.450 248 D HA 0.047 4.648 4.640 -0.066 0.000 0.247 248 D C 1.280 177.601 176.300 0.036 0.000 1.162 248 D CA 0.087 54.171 54.000 0.139 0.000 0.879 248 D CB 1.502 42.300 40.800 -0.003 0.000 1.163 248 D HN 0.103 nan 8.370 nan 0.000 0.472 249 V N 4.245 124.153 119.914 -0.010 0.000 2.568 249 V HA -0.221 3.860 4.120 -0.066 0.000 0.253 249 V C 1.875 177.800 176.094 -0.282 0.000 1.072 249 V CA 2.528 64.708 62.300 -0.200 0.000 1.084 249 V CB -0.502 31.160 31.823 -0.270 0.000 0.676 249 V HN 0.724 nan 8.190 nan 0.000 0.469 250 A N -1.255 121.439 122.820 -0.209 0.000 2.251 250 A HA 0.184 4.464 4.320 -0.066 0.000 0.209 250 A C 1.323 178.798 177.584 -0.181 0.000 1.187 250 A CA 0.847 52.751 52.037 -0.221 0.000 0.823 250 A CB -0.283 18.637 19.000 -0.135 0.000 0.846 250 A HN 0.989 nan 8.150 nan 0.000 0.486 251 S N -2.018 113.563 115.700 -0.197 0.000 3.581 251 S HA -0.243 4.188 4.470 -0.066 0.000 0.354 251 S C 0.890 175.361 174.600 -0.215 0.000 1.059 251 S CA 0.776 58.810 58.200 -0.277 0.000 1.060 251 S CB -1.875 60.973 63.200 -0.587 0.000 0.908 251 S HN 1.529 nan 8.310 nan 0.000 0.475 252 A N 0.058 122.808 122.820 -0.117 0.000 2.431 252 A HA 0.415 4.695 4.320 -0.066 0.000 0.239 252 A C 0.980 178.542 177.584 -0.038 0.000 1.230 252 A CA 0.593 52.613 52.037 -0.028 0.000 0.928 252 A CB 0.104 19.119 19.000 0.025 0.000 1.006 252 A HN 0.843 nan 8.150 nan 0.000 0.520 253 T N -0.329 114.075 114.554 -0.251 0.000 2.851 253 T HA 0.535 4.846 4.350 -0.066 0.000 0.298 253 T C -0.364 174.198 174.700 -0.229 0.000 0.977 253 T CA -0.192 61.577 62.100 -0.553 0.000 1.126 253 T CB 0.979 69.414 68.868 -0.721 0.000 0.916 253 T HN 0.279 nan 8.240 nan 0.000 0.529 254 K N 3.465 123.797 120.400 -0.113 0.000 2.318 254 K HA 0.406 4.686 4.320 -0.066 0.000 0.249 254 K C -2.082 174.506 176.600 -0.019 0.000 0.942 254 K CA -2.512 53.757 56.287 -0.031 0.000 0.808 254 K CB 2.055 34.576 32.500 0.034 0.000 1.189 254 K HN 0.163 nan 8.250 nan 0.000 0.428 255 P HA -0.162 nan 4.420 nan 0.000 0.216 255 P C 0.217 177.542 177.300 0.043 0.000 1.150 255 P CA 1.255 64.358 63.100 0.005 0.000 0.837 255 P CB 0.311 32.014 31.700 0.005 0.000 0.786 256 E N -0.798 119.440 120.200 0.062 0.000 2.267 256 E HA -0.104 4.207 4.350 -0.066 0.000 0.197 256 E C 1.229 177.920 176.600 0.152 0.000 0.998 256 E CA 0.840 57.300 56.400 0.101 0.000 0.830 256 E CB -0.766 28.996 29.700 0.104 0.000 0.751 256 E HN 0.306 nan 8.360 nan 0.000 0.491 257 L N 0.220 121.513 121.223 0.117 0.000 2.769 257 L HA 0.297 4.598 4.340 -0.066 0.000 0.240 257 L C -0.017 176.893 176.870 0.066 0.000 1.163 257 L CA -0.295 54.591 54.840 0.077 0.000 0.962 257 L CB 0.275 42.404 42.059 0.116 0.000 1.258 257 L HN -0.012 nan 8.230 nan 0.000 0.513 258 I N 1.352 121.967 120.570 0.075 0.000 2.297 258 I HA 0.198 4.329 4.170 -0.066 0.000 0.291 258 I C -0.115 176.016 176.117 0.023 0.000 1.033 258 I CA -0.257 61.068 61.300 0.041 0.000 1.253 258 I CB 0.891 38.916 38.000 0.042 0.000 1.396 258 I HN 0.041 nan 8.210 nan 0.000 0.476 259 L N 5.644 126.829 121.223 -0.063 0.000 2.421 259 L HA 0.380 4.680 4.340 -0.066 0.000 0.263 259 L C 0.018 176.945 176.870 0.094 0.000 1.122 259 L CA -0.219 54.632 54.840 0.019 0.000 0.804 259 L CB 0.571 42.605 42.059 -0.041 0.000 1.150 259 L HN 0.504 nan 8.230 nan 0.000 0.457 260 D N 1.868 122.345 120.400 0.129 0.000 2.443 260 D HA 0.284 4.885 4.640 -0.066 0.000 0.281 260 D C -2.479 173.909 176.300 0.147 0.000 1.210 260 D CA -1.593 52.486 54.000 0.132 0.000 0.875 260 D CB 0.856 41.709 40.800 0.088 0.000 1.125 260 D HN 0.117 nan 8.370 nan 0.000 0.503 261 P HA 0.214 nan 4.420 nan 0.000 0.271 261 P C -0.563 176.822 177.300 0.142 0.000 1.218 261 P CA -0.415 62.798 63.100 0.188 0.000 0.780 261 P CB 1.008 32.839 31.700 0.218 0.000 0.901 262 K N 0.923 121.414 120.400 0.151 0.000 2.182 262 K HA 0.408 4.688 4.320 -0.066 0.000 0.262 262 K C 0.122 176.822 176.600 0.166 0.000 0.957 262 K CA -0.503 55.858 56.287 0.124 0.000 0.842 262 K CB 1.641 34.197 32.500 0.094 0.000 1.099 262 K HN 0.382 nan 8.250 nan 0.000 0.438 263 T N 0.528 115.156 114.554 0.123 0.000 2.845 263 T HA 0.529 4.840 4.350 -0.066 0.000 0.288 263 T C 0.285 175.071 174.700 0.144 0.000 0.980 263 T CA -0.471 61.717 62.100 0.146 0.000 1.071 263 T CB 0.732 69.651 68.868 0.084 0.000 0.941 263 T HN 0.598 nan 8.240 nan 0.000 0.487 264 G N 2.537 111.471 108.800 0.222 0.000 2.511 264 G HA2 0.309 4.230 3.960 -0.066 0.000 0.316 264 G HA3 0.309 4.230 3.960 -0.066 0.000 0.316 264 G C 0.559 175.519 174.900 0.099 0.000 1.210 264 G CA -0.618 44.562 45.100 0.133 0.000 0.969 264 G HN 0.778 nan 8.290 nan 0.000 0.492 265 D N 0.125 120.555 120.400 0.050 0.000 2.263 265 D HA -0.128 4.472 4.640 -0.066 0.000 0.208 265 D C 1.719 178.052 176.300 0.056 0.000 0.971 265 D CA 1.304 55.328 54.000 0.040 0.000 0.867 265 D CB 0.073 40.883 40.800 0.017 0.000 0.929 265 D HN 0.576 nan 8.370 nan 0.000 0.492 266 D N -0.095 120.358 120.400 0.089 0.000 2.378 266 D HA -0.002 4.599 4.640 -0.066 0.000 0.227 266 D C 1.576 177.929 176.300 0.088 0.000 1.012 266 D CA 0.837 54.894 54.000 0.095 0.000 0.905 266 D CB -0.519 40.360 40.800 0.132 0.000 0.895 266 D HN 0.214 nan 8.370 nan 0.000 0.532 267 G N 0.244 109.098 108.800 0.091 0.000 2.155 267 G HA2 -0.342 3.579 3.960 -0.066 0.000 0.257 267 G HA3 -0.342 3.579 3.960 -0.066 0.000 0.257 267 G C 0.059 174.990 174.900 0.052 0.000 0.983 267 G CA 0.365 45.503 45.100 0.063 0.000 0.676 267 G HN 0.490 nan 8.290 nan 0.000 0.528 268 K N 0.359 120.808 120.400 0.082 0.000 2.143 268 K HA 0.318 4.598 4.320 -0.066 0.000 0.272 268 K C 0.258 176.827 176.600 -0.052 0.000 1.001 268 K CA -0.573 55.682 56.287 -0.053 0.000 0.915 268 K CB 0.813 33.182 32.500 -0.219 0.000 1.047 268 K HN 0.337 nan 8.250 nan 0.000 0.458 269 N N 1.921 120.550 118.700 -0.119 0.000 2.458 269 N HA 0.114 4.814 4.740 -0.066 0.000 0.270 269 N C -1.262 174.169 175.510 -0.131 0.000 1.102 269 N CA -0.153 52.875 53.050 -0.037 0.000 0.967 269 N CB 0.449 38.914 38.487 -0.037 0.000 1.078 269 N HN 0.325 nan 8.380 nan 0.000 0.471 270 Y N 1.009 121.353 120.300 0.074 0.000 2.393 270 Y HA 0.591 5.103 4.550 -0.063 0.000 0.341 270 Y C -0.056 175.901 175.900 0.095 0.000 0.988 270 Y CA -0.755 57.394 58.100 0.081 0.000 1.078 270 Y CB 1.705 40.193 38.460 0.046 0.000 1.203 270 Y HN 0.128 nan 8.280 nan 0.000 0.453 271 V N 2.301 122.365 119.914 0.249 0.000 2.969 271 V HA 0.600 4.681 4.120 -0.066 0.000 0.304 271 V C -1.199 174.936 176.094 0.068 0.000 1.192 271 V CA -0.414 61.998 62.300 0.188 0.000 0.962 271 V CB 2.593 34.576 31.823 0.267 0.000 1.045 271 V HN 0.806 nan 8.190 nan 0.000 0.428 272 T N 5.761 120.319 114.554 0.006 0.000 2.792 272 T HA 0.614 4.925 4.350 -0.066 0.000 0.280 272 T C -1.584 173.054 174.700 -0.104 0.000 0.990 272 T CA -0.181 61.843 62.100 -0.127 0.000 0.960 272 T CB 1.101 69.894 68.868 -0.126 0.000 0.939 272 T HN 0.604 nan 8.240 nan 0.000 0.439 273 Y N 2.886 122.958 120.300 -0.381 0.000 2.386 273 Y HA 0.437 4.948 4.550 -0.065 0.000 0.334 273 Y C -0.713 174.935 175.900 -0.420 0.000 1.002 273 Y CA -0.974 56.919 58.100 -0.345 0.000 1.068 273 Y CB 1.463 39.767 38.460 -0.260 0.000 1.203 273 Y HN 0.691 nan 8.280 nan 0.000 0.443 274 N N 4.280 122.635 118.700 -0.576 0.000 2.466 274 N HA 0.558 5.259 4.740 -0.066 0.000 0.294 274 N C -1.793 173.488 175.510 -0.381 0.000 1.129 274 N CA -0.629 52.222 53.050 -0.331 0.000 0.931 274 N CB 1.557 39.916 38.487 -0.214 0.000 1.193 274 N HN 0.287 nan 8.380 nan 0.000 0.500 275 F N 0.333 120.400 119.950 0.194 0.000 2.469 275 F HA 0.491 4.978 4.527 -0.068 0.000 0.332 275 F C -0.228 175.636 175.800 0.106 0.000 1.103 275 F CA -1.017 57.101 58.000 0.197 0.000 0.979 275 F CB 1.394 40.527 39.000 0.221 0.000 1.137 275 F HN 0.047 nan 8.300 nan 0.000 0.463 276 V N 5.077 125.146 119.914 0.257 0.000 2.378 276 V HA 0.382 4.462 4.120 -0.066 0.000 0.288 276 V C -0.220 175.963 176.094 0.148 0.000 1.016 276 V CA -0.748 61.642 62.300 0.151 0.000 0.840 276 V CB 1.418 33.288 31.823 0.079 0.000 0.994 276 V HN 0.556 nan 8.190 nan 0.000 0.431 277 L N 3.484 124.778 121.223 0.119 0.000 2.325 277 L HA 0.563 4.864 4.340 -0.066 0.000 0.279 277 L C -0.181 176.728 176.870 0.065 0.000 1.054 277 L CA -0.637 54.258 54.840 0.091 0.000 0.804 277 L CB 1.705 43.812 42.059 0.079 0.000 1.200 277 L HN 0.562 nan 8.230 nan 0.000 0.436 278 D N 3.296 123.729 120.400 0.055 0.000 2.339 278 D HA 0.208 4.808 4.640 -0.066 0.000 0.245 278 D C -2.262 174.059 176.300 0.036 0.000 1.115 278 D CA -0.738 53.288 54.000 0.042 0.000 0.917 278 D CB 0.493 41.316 40.800 0.038 0.000 1.192 278 D HN 0.285 nan 8.370 nan 0.000 0.428 279 P HA 0.093 nan 4.420 nan 0.000 0.267 279 P C -0.806 176.508 177.300 0.022 0.000 1.205 279 P CA -0.266 62.849 63.100 0.025 0.000 0.765 279 P CB 0.623 32.336 31.700 0.022 0.000 0.828 280 A N 0.000 122.832 122.820 0.021 0.000 2.254 280 A HA 0.000 4.281 4.320 -0.066 0.000 0.244 280 A CA 0.000 52.047 52.037 0.017 0.000 0.836 280 A CB 0.000 19.009 19.000 0.016 0.000 0.831 280 A HN 0.000 nan 8.150 nan 0.000 0.486