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 1kqb_1_B DATA FIRST_RESID 2 DATA SEQUENCE DIISVALKRH STKAFDASKK LTAEEAEKIK TLLQYSPSST NSQPWHFIVA DATA SEQUENCE STEEGKARVA KSAAGTYVFN ERKMLDASHV VVFCAKTAMD DAWLERVVDQ DATA SEQUENCE EEADGRFNTP EAKAANHKGR TYFADMHRVD LKDDDQWMAK QVYLNVGNFL DATA SEQUENCE LGVGAMGLDA VPIEGFDAAI LDEEFGLKEK GFTSLVVVPV GHHSVEDFNA DATA SEQUENCE TLPKSRLPLS TIVTEC 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.291 176.300 -0.015 0.000 2.045 2 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 2 D CB 0.000 40.794 40.800 -0.011 0.000 0.688 3 I N 4.004 124.565 120.570 -0.016 0.000 2.493 3 I HA -0.044 4.133 4.170 0.012 0.000 0.254 3 I C 1.362 177.470 176.117 -0.015 0.000 1.160 3 I CA 1.028 62.317 61.300 -0.018 0.000 1.445 3 I CB -0.035 37.954 38.000 -0.017 0.000 1.086 3 I HN 0.614 nan 8.210 nan 0.000 0.433 4 I N -0.304 120.259 120.570 -0.012 0.000 2.353 4 I HA -0.162 4.015 4.170 0.012 0.000 0.248 4 I C 2.445 178.556 176.117 -0.011 0.000 1.119 4 I CA 1.009 62.303 61.300 -0.010 0.000 1.417 4 I CB -1.578 36.418 38.000 -0.007 0.000 1.078 4 I HN 0.162 nan 8.210 nan 0.000 0.421 5 S N 0.803 116.496 115.700 -0.011 0.000 2.382 5 S HA -0.090 4.387 4.470 0.012 0.000 0.228 5 S C 2.277 176.869 174.600 -0.013 0.000 1.027 5 S CA 0.891 59.084 58.200 -0.011 0.000 0.991 5 S CB -0.282 62.911 63.200 -0.011 0.000 0.823 5 S HN 0.244 nan 8.310 nan 0.000 0.469 6 V N 2.087 121.992 119.914 -0.016 0.000 2.295 6 V HA -0.201 3.926 4.120 0.012 0.000 0.246 6 V C 2.692 178.774 176.094 -0.020 0.000 1.049 6 V CA 1.741 64.028 62.300 -0.020 0.000 1.024 6 V CB -1.236 30.569 31.823 -0.029 0.000 0.648 6 V HN 0.545 nan 8.190 nan 0.000 0.447 7 A N -0.350 122.459 122.820 -0.019 0.000 1.933 7 A HA -0.140 4.187 4.320 0.012 0.000 0.218 7 A C 2.149 179.726 177.584 -0.011 0.000 1.175 7 A CA 1.726 53.754 52.037 -0.016 0.000 0.628 7 A CB -0.529 18.464 19.000 -0.012 0.000 0.814 7 A HN 0.528 nan 8.150 nan 0.000 0.444 8 L N -1.671 119.545 121.223 -0.011 0.000 2.478 8 L HA -0.009 4.338 4.340 0.012 0.000 0.223 8 L C 2.311 179.174 176.870 -0.013 0.000 1.140 8 L CA 1.247 56.081 54.840 -0.010 0.000 0.842 8 L CB -0.084 41.968 42.059 -0.011 0.000 0.953 8 L HN 0.283 nan 8.230 nan 0.000 0.452 9 K N 0.844 121.238 120.400 -0.011 0.000 2.350 9 K HA 0.061 4.388 4.320 0.012 0.000 0.196 9 K C 0.814 177.422 176.600 0.013 0.000 1.084 9 K CA -0.110 56.171 56.287 -0.011 0.000 0.967 9 K CB 0.317 32.811 32.500 -0.011 0.000 0.950 9 K HN 0.155 nan 8.250 nan 0.000 0.512 10 R N 1.397 121.904 120.500 0.012 0.000 2.756 10 R HA 0.092 4.439 4.340 0.012 0.000 0.264 10 R C -0.066 176.270 176.300 0.060 0.000 1.026 10 R CA 0.119 56.230 56.100 0.018 0.000 1.121 10 R CB -0.060 30.217 30.300 -0.038 0.000 0.999 10 R HN 0.280 nan 8.270 nan 0.000 0.449 11 H N -1.435 117.559 119.070 -0.126 0.000 3.017 11 H HA 0.286 4.849 4.556 0.011 0.000 0.346 11 H C -1.472 173.770 175.328 -0.144 0.000 1.286 11 H CA -1.125 54.840 56.048 -0.138 0.000 1.120 11 H CB 1.230 30.880 29.762 -0.186 0.000 1.860 11 H HN 0.564 nan 8.280 nan 0.000 0.542 12 S N 1.531 117.088 115.700 -0.238 0.000 2.422 12 S HA 0.158 4.635 4.470 0.012 0.000 0.283 12 S C -0.153 174.210 174.600 -0.395 0.000 1.163 12 S CA -0.271 57.770 58.200 -0.265 0.000 1.054 12 S CB -0.149 62.997 63.200 -0.090 0.000 0.967 12 S HN 0.524 nan 8.310 nan 0.000 0.499 13 T N 5.096 119.303 114.554 -0.578 0.000 2.853 13 T HA 0.085 4.442 4.350 0.012 0.000 0.298 13 T C 1.161 175.637 174.700 -0.373 0.000 0.978 13 T CA -0.258 61.477 62.100 -0.608 0.000 1.152 13 T CB 0.396 68.684 68.868 -0.966 0.000 0.914 13 T HN 0.387 nan 8.240 nan 0.000 0.539 14 K N 1.208 121.407 120.400 -0.335 0.000 2.354 14 K HA 0.405 4.732 4.320 0.012 0.000 0.194 14 K C 0.433 176.999 176.600 -0.056 0.000 1.038 14 K CA 0.049 56.217 56.287 -0.198 0.000 1.052 14 K CB 0.792 32.999 32.500 -0.487 0.000 0.861 14 K HN 0.649 nan 8.250 nan 0.000 0.535 15 A N 0.911 123.637 122.820 -0.156 0.000 2.491 15 A HA 0.631 4.958 4.320 0.012 0.000 0.293 15 A C -1.382 176.138 177.584 -0.106 0.000 1.047 15 A CA -0.718 51.318 52.037 -0.001 0.000 0.735 15 A CB 0.554 19.597 19.000 0.072 0.000 1.281 15 A HN 0.014 nan 8.150 nan 0.000 0.398 16 F N 1.063 121.062 119.950 0.082 0.000 2.470 16 F HA 0.448 4.981 4.527 0.010 0.000 0.329 16 F C 0.583 176.425 175.800 0.070 0.000 1.072 16 F CA -0.360 57.688 58.000 0.081 0.000 0.989 16 F CB 1.451 40.486 39.000 0.059 0.000 1.193 16 F HN 0.571 nan 8.300 nan 0.000 0.481 17 D N 1.758 122.313 120.400 0.259 0.000 2.393 17 D HA 0.234 4.881 4.640 0.012 0.000 0.232 17 D C 0.813 177.211 176.300 0.164 0.000 1.192 17 D CA 0.042 54.135 54.000 0.155 0.000 0.882 17 D CB 1.410 42.266 40.800 0.094 0.000 1.038 17 D HN 0.652 nan 8.370 nan 0.000 0.499 18 A N 3.082 125.979 122.820 0.129 0.000 2.186 18 A HA -0.154 4.173 4.320 0.012 0.000 0.219 18 A C 1.967 179.591 177.584 0.067 0.000 1.159 18 A CA 1.604 53.695 52.037 0.090 0.000 0.680 18 A CB -0.264 18.776 19.000 0.067 0.000 0.787 18 A HN 0.564 nan 8.150 nan 0.000 0.467 19 S N -1.149 114.590 115.700 0.065 0.000 2.524 19 S HA 0.109 4.586 4.470 0.012 0.000 0.216 19 S C 0.496 175.127 174.600 0.051 0.000 0.987 19 S CA -0.160 58.067 58.200 0.045 0.000 0.909 19 S CB 0.090 63.306 63.200 0.027 0.000 0.781 19 S HN 0.284 nan 8.310 nan 0.000 0.521 20 K N 2.807 123.258 120.400 0.085 0.000 2.267 20 K HA 0.441 4.768 4.320 0.012 0.000 0.282 20 K C -0.449 176.262 176.600 0.185 0.000 1.078 20 K CA -0.155 56.198 56.287 0.110 0.000 0.903 20 K CB 0.854 33.426 32.500 0.120 0.000 1.111 20 K HN 0.170 nan 8.250 nan 0.000 0.475 21 K N 2.378 122.862 120.400 0.141 0.000 2.166 21 K HA 0.448 4.775 4.320 0.012 0.000 0.245 21 K C 0.608 177.303 176.600 0.158 0.000 0.967 21 K CA -0.912 55.466 56.287 0.153 0.000 0.863 21 K CB 1.452 34.020 32.500 0.113 0.000 1.107 21 K HN 0.382 nan 8.250 nan 0.000 0.436 22 L N 1.661 122.959 121.223 0.125 0.000 2.461 22 L HA 0.083 4.430 4.340 0.012 0.000 0.272 22 L C 1.293 178.175 176.870 0.020 0.000 1.197 22 L CA -0.105 54.741 54.840 0.010 0.000 0.836 22 L CB 0.289 42.199 42.059 -0.247 0.000 1.105 22 L HN 0.775 nan 8.230 nan 0.000 0.477 23 T N -0.866 113.690 114.554 0.004 0.000 2.788 23 T HA 0.281 4.638 4.350 0.012 0.000 0.287 23 T C 1.195 175.884 174.700 -0.019 0.000 1.007 23 T CA -0.154 61.948 62.100 0.003 0.000 1.005 23 T CB 1.336 70.203 68.868 -0.001 0.000 1.012 23 T HN 0.652 nan 8.240 nan 0.000 0.530 24 A N 0.108 122.925 122.820 -0.005 0.000 1.883 24 A HA -0.123 4.205 4.320 0.012 0.000 0.217 24 A C 2.324 179.890 177.584 -0.029 0.000 1.186 24 A CA 2.075 54.107 52.037 -0.008 0.000 0.624 24 A CB -1.260 17.741 19.000 0.000 0.000 0.822 24 A HN 1.054 nan 8.150 nan 0.000 0.444 25 E N -0.193 119.989 120.200 -0.030 0.000 2.077 25 E HA -0.231 4.126 4.350 0.012 0.000 0.193 25 E C 1.897 178.462 176.600 -0.059 0.000 0.989 25 E CA 1.426 57.804 56.400 -0.038 0.000 0.800 25 E CB -0.159 29.523 29.700 -0.031 0.000 0.746 25 E HN 0.755 nan 8.360 nan 0.000 0.452 26 E N 0.021 120.178 120.200 -0.070 0.000 2.106 26 E HA -0.169 4.188 4.350 0.012 0.000 0.192 26 E C 2.014 178.520 176.600 -0.157 0.000 0.984 26 E CA 0.796 57.133 56.400 -0.104 0.000 0.806 26 E CB -0.105 29.536 29.700 -0.097 0.000 0.750 26 E HN 0.359 nan 8.360 nan 0.000 0.458 27 A N 1.484 124.194 122.820 -0.183 0.000 1.933 27 A HA -0.192 4.135 4.320 0.012 0.000 0.218 27 A C 1.957 179.466 177.584 -0.125 0.000 1.175 27 A CA 1.157 53.048 52.037 -0.243 0.000 0.628 27 A CB -0.168 18.727 19.000 -0.175 0.000 0.814 27 A HN 0.050 nan 8.150 nan 0.000 0.444 28 E N 0.251 120.403 120.200 -0.080 0.000 2.107 28 E HA -0.106 4.251 4.350 0.012 0.000 0.191 28 E C 1.889 178.456 176.600 -0.056 0.000 0.982 28 E CA 1.034 57.403 56.400 -0.052 0.000 0.809 28 E CB -0.274 29.405 29.700 -0.035 0.000 0.756 28 E HN 0.653 nan 8.360 nan 0.000 0.459 29 K N 0.819 121.177 120.400 -0.070 0.000 2.097 29 K HA -0.054 4.273 4.320 0.012 0.000 0.205 29 K C 2.367 178.929 176.600 -0.064 0.000 1.050 29 K CA 1.215 57.461 56.287 -0.069 0.000 0.938 29 K CB -0.297 32.155 32.500 -0.081 0.000 0.718 29 K HN 0.237 nan 8.250 nan 0.000 0.442 30 I N -1.298 119.228 120.570 -0.072 0.000 2.493 30 I HA -0.186 3.991 4.170 0.012 0.000 0.254 30 I C 1.684 177.808 176.117 0.011 0.000 1.160 30 I CA 1.274 62.580 61.300 0.011 0.000 1.445 30 I CB -0.182 37.849 38.000 0.051 0.000 1.086 30 I HN -0.051 nan 8.210 nan 0.000 0.433 31 K N 1.089 121.443 120.400 -0.076 0.000 2.103 31 K HA -0.052 4.275 4.320 0.012 0.000 0.204 31 K C 2.111 178.652 176.600 -0.098 0.000 1.052 31 K CA 1.855 58.056 56.287 -0.144 0.000 0.945 31 K CB -0.248 32.189 32.500 -0.104 0.000 0.722 31 K HN 0.354 nan 8.250 nan 0.000 0.443 32 T N 2.119 116.664 114.554 -0.014 0.000 2.746 32 T HA -0.099 4.258 4.350 0.012 0.000 0.267 32 T C 1.842 176.607 174.700 0.107 0.000 1.039 32 T CA 0.951 63.104 62.100 0.089 0.000 1.142 32 T CB -0.135 68.753 68.868 0.033 0.000 0.866 32 T HN 0.109 nan 8.240 nan 0.000 0.444 33 L N 0.320 121.560 121.223 0.028 0.000 2.017 33 L HA -0.078 4.269 4.340 0.012 0.000 0.208 33 L C 2.463 179.310 176.870 -0.038 0.000 1.073 33 L CA 1.224 56.093 54.840 0.048 0.000 0.745 33 L CB -0.556 41.553 42.059 0.085 0.000 0.894 33 L HN 0.274 nan 8.230 nan 0.000 0.432 34 L N -0.757 120.308 121.223 -0.263 0.000 2.017 34 L HA -0.273 4.075 4.340 0.012 0.000 0.208 34 L C 2.705 179.206 176.870 -0.615 0.000 1.073 34 L CA 1.499 55.843 54.840 -0.826 0.000 0.745 34 L CB -0.614 40.486 42.059 -1.599 0.000 0.894 34 L HN 0.380 nan 8.230 nan 0.000 0.432 35 Q N -0.295 119.324 119.800 -0.302 0.000 2.084 35 Q HA -0.222 4.125 4.340 0.012 0.000 0.202 35 Q C 1.724 177.666 176.000 -0.097 0.000 0.978 35 Q CA 1.774 57.511 55.803 -0.109 0.000 0.844 35 Q CB -0.090 28.591 28.738 -0.095 0.000 0.898 35 Q HN 0.512 nan 8.270 nan 0.000 0.426 36 Y N 0.532 120.848 120.300 0.027 0.000 2.471 36 Y HA 0.187 4.744 4.550 0.011 0.000 0.286 36 Y C 0.755 176.718 175.900 0.106 0.000 1.188 36 Y CA -0.033 58.113 58.100 0.077 0.000 1.286 36 Y CB 0.452 38.932 38.460 0.033 0.000 1.072 36 Y HN -0.001 nan 8.280 nan 0.000 0.517 37 S N 2.553 118.357 115.700 0.174 0.000 2.560 37 S HA 0.119 4.596 4.470 0.012 0.000 0.284 37 S C -2.010 172.794 174.600 0.341 0.000 1.327 37 S CA -1.365 56.944 58.200 0.181 0.000 1.055 37 S CB 0.391 63.598 63.200 0.012 0.000 0.868 37 S HN 0.104 nan 8.310 nan 0.000 0.506 38 P HA 0.385 nan 4.420 nan 0.000 0.277 38 P C -1.151 176.334 177.300 0.310 0.000 1.271 38 P CA -0.474 62.774 63.100 0.247 0.000 0.795 38 P CB 0.962 32.760 31.700 0.163 0.000 1.101 39 S N -2.219 113.584 115.700 0.172 0.000 2.578 39 S HA 0.268 4.745 4.470 0.012 0.000 0.272 39 S C -0.627 173.980 174.600 0.012 0.000 1.145 39 S CA -0.863 57.379 58.200 0.070 0.000 0.835 39 S CB 0.559 63.675 63.200 -0.141 0.000 1.104 39 S HN 0.431 nan 8.310 nan 0.000 0.458 40 S N 1.960 117.649 115.700 -0.019 0.000 2.544 40 S HA 0.360 4.837 4.470 0.012 0.000 0.290 40 S C 1.341 176.014 174.600 0.121 0.000 1.276 40 S CA 1.204 59.463 58.200 0.097 0.000 1.075 40 S CB -1.070 62.294 63.200 0.273 0.000 0.849 40 S HN 2.465 nan 8.310 nan 0.000 0.494 41 T N 1.977 116.619 114.554 0.146 0.000 5.060 41 T HA -0.322 4.035 4.350 0.012 0.000 0.309 41 T C 0.338 175.098 174.700 0.101 0.000 1.248 41 T CA 1.589 63.785 62.100 0.161 0.000 2.322 41 T CB -2.745 66.293 68.868 0.283 0.000 1.982 41 T HN 1.342 nan 8.240 nan 0.000 0.955 42 N N -0.232 118.494 118.700 0.043 0.000 2.725 42 N HA -0.238 4.509 4.740 0.012 0.000 0.249 42 N C 1.038 176.508 175.510 -0.066 0.000 1.103 42 N CA 1.983 55.031 53.050 -0.004 0.000 0.707 42 N CB -1.475 37.029 38.487 0.029 0.000 1.043 42 N HN 1.253 nan 8.380 nan 0.000 0.553 43 S N -0.849 114.789 115.700 -0.103 0.000 2.447 43 S HA -0.164 4.313 4.470 0.012 0.000 0.233 43 S C 0.735 175.236 174.600 -0.165 0.000 1.006 43 S CA 1.081 59.229 58.200 -0.086 0.000 0.957 43 S CB -0.262 62.838 63.200 -0.168 0.000 0.773 43 S HN 0.538 nan 8.310 nan 0.000 0.507 44 Q N 1.431 120.867 119.800 -0.606 0.000 2.406 44 Q HA -0.118 4.230 4.340 0.012 0.000 0.339 44 Q C -2.165 173.259 176.000 -0.959 0.000 1.337 44 Q CA 0.500 55.502 55.803 -1.335 0.000 0.985 44 Q CB -1.600 26.806 28.738 -0.553 0.000 1.216 44 Q HN 0.597 nan 8.270 nan 0.000 0.415 45 P HA -0.013 nan 4.420 nan 0.000 0.228 45 P C -0.942 176.184 177.300 -0.290 0.000 1.748 45 P CA 0.426 63.234 63.100 -0.488 0.000 0.909 45 P CB -0.752 30.690 31.700 -0.429 0.000 1.882 46 W N -0.500 120.714 121.300 -0.143 0.000 3.038 46 W HA 0.712 5.380 4.660 0.012 0.000 0.347 46 W C -1.653 174.486 176.519 -0.634 0.000 1.219 46 W CA -1.391 55.719 57.345 -0.391 0.000 1.142 46 W CB 0.215 29.386 29.460 -0.480 0.000 1.484 46 W HN -0.003 nan 8.180 nan 0.000 0.586 47 H N -0.242 118.281 119.070 -0.912 0.000 3.038 47 H HA 0.647 5.210 4.556 0.012 0.000 0.362 47 H C -2.011 172.551 175.328 -1.276 0.000 1.167 47 H CA -1.356 54.012 56.048 -1.134 0.000 1.197 47 H CB 1.471 30.187 29.762 -1.744 0.000 1.840 47 H HN 0.321 nan 8.280 nan 0.000 0.540 48 F N 4.032 123.410 119.950 -0.954 0.000 2.540 48 F HA 0.476 5.009 4.527 0.011 0.000 0.317 48 F C -0.367 175.011 175.800 -0.703 0.000 1.104 48 F CA -0.781 56.741 58.000 -0.797 0.000 0.913 48 F CB 1.463 39.956 39.000 -0.845 0.000 1.170 48 F HN 0.279 nan 8.300 nan 0.000 0.450 49 I N 3.643 123.976 120.570 -0.394 0.000 2.339 49 I HA 0.388 4.565 4.170 0.012 0.000 0.290 49 I C -0.886 175.033 176.117 -0.330 0.000 0.994 49 I CA -0.848 60.233 61.300 -0.364 0.000 1.191 49 I CB 1.495 39.181 38.000 -0.524 0.000 1.343 49 I HN 0.258 nan 8.210 nan 0.000 0.458 50 V N 6.530 126.298 119.914 -0.244 0.000 2.293 50 V HA 0.459 4.586 4.120 0.012 0.000 0.275 50 V C 0.432 176.435 176.094 -0.152 0.000 1.021 50 V CA -0.550 61.635 62.300 -0.191 0.000 0.815 50 V CB 1.149 32.892 31.823 -0.133 0.000 1.025 50 V HN 0.806 nan 8.190 nan 0.000 0.448 51 A N 3.599 126.314 122.820 -0.175 0.000 2.260 51 A HA 0.655 4.982 4.320 0.012 0.000 0.308 51 A C 0.912 178.353 177.584 -0.238 0.000 1.254 51 A CA 0.216 52.159 52.037 -0.156 0.000 0.874 51 A CB 0.847 19.778 19.000 -0.115 0.000 1.153 51 A HN 0.993 nan 8.150 nan 0.000 0.527 52 S N 0.913 116.442 115.700 -0.286 0.000 2.628 52 S HA 0.099 4.576 4.470 0.012 0.000 0.246 52 S C 0.869 175.319 174.600 -0.250 0.000 1.062 52 S CA 0.614 58.536 58.200 -0.463 0.000 1.028 52 S CB -0.602 62.113 63.200 -0.809 0.000 0.985 52 S HN 1.088 nan 8.310 nan 0.000 0.551 53 T N 0.555 115.022 114.554 -0.146 0.000 2.882 53 T HA 0.419 4.776 4.350 0.012 0.000 0.287 53 T C 0.853 175.512 174.700 -0.067 0.000 1.014 53 T CA -0.454 61.595 62.100 -0.086 0.000 1.049 53 T CB 0.832 69.671 68.868 -0.049 0.000 1.001 53 T HN -0.053 nan 8.240 nan 0.000 0.525 54 E N 0.826 120.998 120.200 -0.047 0.000 2.085 54 E HA -0.170 4.188 4.350 0.012 0.000 0.194 54 E C 1.901 178.487 176.600 -0.023 0.000 0.994 54 E CA 1.602 57.981 56.400 -0.034 0.000 0.801 54 E CB -0.314 29.372 29.700 -0.023 0.000 0.743 54 E HN 0.968 nan 8.360 nan 0.000 0.453 55 E N 0.063 120.252 120.200 -0.018 0.000 2.106 55 E HA -0.112 4.245 4.350 0.012 0.000 0.192 55 E C 2.116 178.719 176.600 0.006 0.000 0.984 55 E CA 1.074 57.467 56.400 -0.011 0.000 0.806 55 E CB -0.272 29.420 29.700 -0.014 0.000 0.750 55 E HN 0.247 nan 8.360 nan 0.000 0.458 56 G N 1.206 110.014 108.800 0.014 0.000 2.446 56 G HA2 -0.300 3.667 3.960 0.012 0.000 0.217 56 G HA3 -0.300 3.667 3.960 0.012 0.000 0.217 56 G C 1.496 176.440 174.900 0.074 0.000 1.168 56 G CA 1.041 46.181 45.100 0.067 0.000 0.771 56 G HN 0.199 nan 8.290 nan 0.000 0.551 57 K N 0.600 120.999 120.400 -0.002 0.000 2.097 57 K HA 0.096 4.423 4.320 0.012 0.000 0.205 57 K C 2.937 179.541 176.600 0.007 0.000 1.050 57 K CA 0.872 57.145 56.287 -0.023 0.000 0.938 57 K CB -0.212 32.247 32.500 -0.068 0.000 0.718 57 K HN 0.268 nan 8.250 nan 0.000 0.442 58 A N 1.767 124.592 122.820 0.007 0.000 1.933 58 A HA -0.181 4.146 4.320 0.012 0.000 0.218 58 A C 2.052 179.651 177.584 0.025 0.000 1.175 58 A CA 1.306 53.349 52.037 0.010 0.000 0.628 58 A CB -0.362 18.638 19.000 -0.000 0.000 0.814 58 A HN 0.214 nan 8.150 nan 0.000 0.444 59 R N -0.814 119.711 120.500 0.042 0.000 2.092 59 R HA -0.049 4.298 4.340 0.012 0.000 0.231 59 R C 1.993 178.387 176.300 0.157 0.000 1.119 59 R CA 1.355 57.473 56.100 0.029 0.000 0.970 59 R CB -0.454 29.798 30.300 -0.081 0.000 0.864 59 R HN 0.399 nan 8.270 nan 0.000 0.440 60 V N 0.989 121.039 119.914 0.227 0.000 2.358 60 V HA -0.188 3.939 4.120 0.012 0.000 0.246 60 V C 2.380 178.514 176.094 0.067 0.000 1.047 60 V CA 1.846 64.250 62.300 0.173 0.000 1.035 60 V CB -0.647 31.179 31.823 0.005 0.000 0.658 60 V HN 0.381 nan 8.190 nan 0.000 0.452 61 A N -0.423 122.419 122.820 0.036 0.000 2.076 61 A HA -0.245 4.082 4.320 0.012 0.000 0.220 61 A C 2.237 179.847 177.584 0.044 0.000 1.160 61 A CA 1.727 53.777 52.037 0.021 0.000 0.653 61 A CB -0.492 18.516 19.000 0.013 0.000 0.801 61 A HN 0.555 nan 8.150 nan 0.000 0.455 62 K N 0.383 120.816 120.400 0.056 0.000 2.152 62 K HA -0.152 4.175 4.320 0.012 0.000 0.206 62 K C 2.182 178.835 176.600 0.088 0.000 1.048 62 K CA 1.598 57.920 56.287 0.059 0.000 0.933 62 K CB -0.213 32.314 32.500 0.045 0.000 0.721 62 K HN 0.711 nan 8.250 nan 0.000 0.447 63 S N 0.245 116.015 115.700 0.117 0.000 2.515 63 S HA 0.003 4.480 4.470 0.012 0.000 0.231 63 S C 1.436 176.140 174.600 0.173 0.000 0.987 63 S CA 0.596 58.901 58.200 0.174 0.000 0.936 63 S CB 0.130 63.490 63.200 0.267 0.000 0.766 63 S HN 0.221 nan 8.310 nan 0.000 0.528 64 A N 0.975 123.863 122.820 0.113 0.000 2.988 64 A HA 0.786 5.113 4.320 0.012 0.000 0.288 64 A C 0.681 178.326 177.584 0.100 0.000 1.385 64 A CA -0.164 51.930 52.037 0.095 0.000 1.001 64 A CB -0.862 18.146 19.000 0.014 0.000 1.071 64 A HN 0.685 nan 8.150 nan 0.000 0.608 65 A N -0.976 121.922 122.820 0.131 0.000 2.264 65 A HA 0.759 5.086 4.320 0.012 0.000 0.304 65 A C 1.321 178.941 177.584 0.060 0.000 1.100 65 A CA 0.334 52.420 52.037 0.083 0.000 0.839 65 A CB -0.079 18.963 19.000 0.070 0.000 1.121 65 A HN 2.111 nan 8.150 nan 0.000 0.496 66 G N 0.261 109.074 108.800 0.023 0.000 2.591 66 G HA2 -0.335 3.632 3.960 0.012 0.000 0.298 66 G HA3 -0.335 3.632 3.960 0.012 0.000 0.298 66 G C 1.131 176.005 174.900 -0.044 0.000 1.195 66 G CA 1.155 46.246 45.100 -0.015 0.000 0.989 66 G HN 1.352 nan 8.290 nan 0.000 0.551 67 T N 0.516 114.981 114.554 -0.147 0.000 2.737 67 T HA -0.148 4.209 4.350 0.012 0.000 0.269 67 T C 1.977 176.606 174.700 -0.119 0.000 1.040 67 T CA 2.549 64.550 62.100 -0.164 0.000 1.142 67 T CB -0.306 68.337 68.868 -0.374 0.000 0.861 67 T HN 0.443 nan 8.240 nan 0.000 0.456 68 Y N 0.469 120.699 120.300 -0.116 0.000 2.529 68 Y HA 0.267 4.824 4.550 0.011 0.000 0.290 68 Y C 2.073 177.644 175.900 -0.548 0.000 1.177 68 Y CA -1.097 56.704 58.100 -0.498 0.000 1.305 68 Y CB -1.011 37.283 38.460 -0.277 0.000 1.047 68 Y HN 0.023 nan 8.280 nan 0.000 0.522 69 V N 1.038 120.892 119.914 -0.099 0.000 2.660 69 V HA -0.315 3.812 4.120 0.012 0.000 0.257 69 V C 2.030 178.126 176.094 0.003 0.000 1.088 69 V CA 1.872 64.161 62.300 -0.018 0.000 1.106 69 V CB -0.788 31.069 31.823 0.056 0.000 0.686 69 V HN 0.531 nan 8.190 nan 0.000 0.481 70 F N 0.038 120.076 119.950 0.146 0.000 2.641 70 F HA 0.072 4.604 4.527 0.009 0.000 0.298 70 F C 1.635 177.529 175.800 0.156 0.000 1.146 70 F CA 0.980 59.065 58.000 0.141 0.000 1.464 70 F CB -0.903 38.179 39.000 0.138 0.000 1.101 70 F HN 0.207 nan 8.300 nan 0.000 0.585 71 N N 0.513 119.120 118.700 -0.156 0.000 2.220 71 N HA -0.037 4.710 4.740 0.012 0.000 0.195 71 N C 1.686 177.208 175.510 0.020 0.000 1.123 71 N CA 0.401 53.442 53.050 -0.016 0.000 0.874 71 N CB -0.086 38.321 38.487 -0.133 0.000 0.995 71 N HN 0.574 nan 8.380 nan 0.000 0.498 72 E N 1.559 121.769 120.200 0.017 0.000 2.038 72 E HA -0.135 4.222 4.350 0.012 0.000 0.195 72 E C 1.416 178.047 176.600 0.053 0.000 1.000 72 E CA 1.007 57.426 56.400 0.031 0.000 0.803 72 E CB 0.234 29.957 29.700 0.038 0.000 0.750 72 E HN 0.106 nan 8.360 nan 0.000 0.448 73 R N 0.587 121.141 120.500 0.090 0.000 2.152 73 R HA -0.100 4.247 4.340 0.012 0.000 0.232 73 R C 2.253 178.630 176.300 0.128 0.000 1.117 73 R CA 1.032 57.195 56.100 0.106 0.000 0.981 73 R CB -0.283 30.097 30.300 0.133 0.000 0.870 73 R HN 0.256 nan 8.270 nan 0.000 0.451 74 K N 0.289 120.785 120.400 0.161 0.000 2.057 74 K HA -0.054 4.273 4.320 0.012 0.000 0.207 74 K C 2.218 178.805 176.600 -0.021 0.000 1.049 74 K CA 1.443 57.862 56.287 0.221 0.000 0.931 74 K CB -0.123 32.537 32.500 0.266 0.000 0.714 74 K HN 0.133 nan 8.250 nan 0.000 0.440 75 M N 0.620 120.201 119.600 -0.032 0.000 2.200 75 M HA -0.098 4.389 4.480 0.012 0.000 0.265 75 M C 2.097 178.336 176.300 -0.102 0.000 1.066 75 M CA 1.378 56.618 55.300 -0.100 0.000 1.127 75 M CB -0.201 32.356 32.600 -0.071 0.000 1.379 75 M HN 0.096 nan 8.290 nan 0.000 0.420 76 L N -0.322 120.874 121.223 -0.046 0.000 2.095 76 L HA -0.160 4.187 4.340 0.012 0.000 0.204 76 L C 1.725 178.569 176.870 -0.043 0.000 1.080 76 L CA 0.790 55.610 54.840 -0.033 0.000 0.759 76 L CB -0.576 41.486 42.059 0.005 0.000 0.914 76 L HN 0.255 nan 8.230 nan 0.000 0.439 77 D N 0.433 120.819 120.400 -0.024 0.000 2.249 77 D HA 0.066 4.713 4.640 0.012 0.000 0.205 77 D C 1.099 177.345 176.300 -0.089 0.000 0.962 77 D CA 0.466 54.470 54.000 0.007 0.000 0.860 77 D CB 0.010 40.889 40.800 0.131 0.000 0.955 77 D HN 0.195 nan 8.370 nan 0.000 0.505 78 A N 0.608 123.205 122.820 -0.371 0.000 2.448 78 A HA 0.144 4.471 4.320 0.012 0.000 0.239 78 A C 1.674 179.104 177.584 -0.256 0.000 1.080 78 A CA 0.360 52.010 52.037 -0.646 0.000 0.779 78 A CB 0.603 18.954 19.000 -1.082 0.000 1.026 78 A HN 0.077 nan 8.150 nan 0.000 0.499 79 S N 0.071 115.692 115.700 -0.131 0.000 2.345 79 S HA -0.039 4.439 4.470 0.012 0.000 0.219 79 S C 0.513 175.105 174.600 -0.014 0.000 1.031 79 S CA 1.282 59.499 58.200 0.029 0.000 0.984 79 S CB -0.370 62.947 63.200 0.195 0.000 0.874 79 S HN 0.789 nan 8.310 nan 0.000 0.451 80 H N -0.550 118.437 119.070 -0.138 0.000 2.589 80 H HA 0.602 5.166 4.556 0.012 0.000 0.351 80 H C -1.250 173.986 175.328 -0.153 0.000 1.074 80 H CA -0.533 55.442 56.048 -0.121 0.000 1.203 80 H CB 1.793 31.505 29.762 -0.083 0.000 1.558 80 H HN 0.033 nan 8.280 nan 0.000 0.522 81 V N 4.548 124.402 119.914 -0.100 0.000 2.357 81 V HA 0.265 4.392 4.120 0.012 0.000 0.284 81 V C -0.336 175.658 176.094 -0.166 0.000 1.018 81 V CA -0.769 61.448 62.300 -0.138 0.000 0.841 81 V CB 1.498 33.219 31.823 -0.171 0.000 0.991 81 V HN 0.508 nan 8.190 nan 0.000 0.437 82 V N 5.926 125.740 119.914 -0.167 0.000 2.407 82 V HA 0.377 4.504 4.120 0.012 0.000 0.278 82 V C 0.047 175.975 176.094 -0.277 0.000 1.037 82 V CA -0.555 61.560 62.300 -0.307 0.000 0.900 82 V CB 1.745 33.251 31.823 -0.528 0.000 0.983 82 V HN 0.593 nan 8.190 nan 0.000 0.459 83 V N 5.882 125.586 119.914 -0.350 0.000 2.333 83 V HA 0.387 4.514 4.120 0.012 0.000 0.274 83 V C -0.311 175.620 176.094 -0.272 0.000 1.028 83 V CA -0.383 61.739 62.300 -0.297 0.000 0.851 83 V CB 0.792 32.381 31.823 -0.389 0.000 1.000 83 V HN 0.630 nan 8.190 nan 0.000 0.456 84 F N 3.877 123.681 119.950 -0.242 0.000 2.445 84 F HA 0.430 4.963 4.527 0.011 0.000 0.359 84 F C 0.676 176.351 175.800 -0.209 0.000 1.101 84 F CA -0.090 57.794 58.000 -0.194 0.000 1.177 84 F CB 0.623 39.507 39.000 -0.193 0.000 1.110 84 F HN 0.400 nan 8.300 nan 0.000 0.522 85 C N 2.517 121.699 119.300 -0.198 0.000 2.561 85 C HA 0.917 5.384 4.460 0.012 0.000 0.319 85 C C 0.183 175.128 174.990 -0.075 0.000 1.198 85 C CA -1.029 57.920 59.018 -0.115 0.000 1.665 85 C CB 0.970 28.598 27.740 -0.185 0.000 2.258 85 C HN 0.927 nan 8.230 nan 0.000 0.493 86 A N 1.822 124.680 122.820 0.064 0.000 2.340 86 A HA 0.699 5.026 4.320 0.012 0.000 0.331 86 A C -0.467 177.213 177.584 0.160 0.000 1.140 86 A CA -0.570 51.520 52.037 0.090 0.000 0.801 86 A CB 0.564 19.617 19.000 0.089 0.000 1.234 86 A HN 0.891 nan 8.150 nan 0.000 0.469 87 K N 0.235 120.684 120.400 0.082 0.000 2.319 87 K HA 0.204 4.531 4.320 0.012 0.000 0.265 87 K C 1.135 177.685 176.600 -0.083 0.000 1.000 87 K CA 0.717 56.978 56.287 -0.044 0.000 0.943 87 K CB 0.494 32.792 32.500 -0.337 0.000 0.950 87 K HN 0.822 nan 8.250 nan 0.000 0.485 88 T N -1.656 112.810 114.554 -0.146 0.000 3.067 88 T HA 0.239 4.596 4.350 0.012 0.000 0.257 88 T C 0.367 175.020 174.700 -0.079 0.000 1.105 88 T CA -0.072 61.976 62.100 -0.086 0.000 1.104 88 T CB 0.275 69.087 68.868 -0.092 0.000 0.925 88 T HN 0.538 nan 8.240 nan 0.000 0.498 89 A N 0.835 123.582 122.820 -0.120 0.000 2.566 89 A HA 0.701 5.028 4.320 0.012 0.000 0.297 89 A C -1.100 176.430 177.584 -0.091 0.000 1.059 89 A CA -0.967 51.027 52.037 -0.072 0.000 0.691 89 A CB 1.261 20.223 19.000 -0.063 0.000 1.282 89 A HN 0.208 nan 8.150 nan 0.000 0.401 90 M N 3.673 123.268 119.600 -0.008 0.000 2.135 90 M HA 0.306 4.793 4.480 0.012 0.000 0.345 90 M C -0.461 175.875 176.300 0.060 0.000 1.340 90 M CA -1.040 54.277 55.300 0.028 0.000 1.162 90 M CB -0.305 32.392 32.600 0.162 0.000 1.570 90 M HN 0.691 nan 8.290 nan 0.000 0.454 91 D N 2.674 123.108 120.400 0.057 0.000 2.253 91 D HA 0.148 4.795 4.640 0.012 0.000 0.249 91 D C -0.207 176.184 176.300 0.151 0.000 1.049 91 D CA -0.433 53.617 54.000 0.085 0.000 0.929 91 D CB 0.900 41.736 40.800 0.059 0.000 1.176 91 D HN 0.480 nan 8.370 nan 0.000 0.437 92 D N 0.967 121.437 120.400 0.117 0.000 2.149 92 D HA -0.162 4.485 4.640 0.012 0.000 0.198 92 D C 1.958 178.346 176.300 0.146 0.000 0.990 92 D CA 1.637 55.713 54.000 0.127 0.000 0.839 92 D CB -0.232 40.624 40.800 0.094 0.000 0.948 92 D HN 0.621 nan 8.370 nan 0.000 0.460 93 A N 1.299 124.201 122.820 0.137 0.000 1.917 93 A HA -0.205 4.122 4.320 0.012 0.000 0.219 93 A C 2.158 179.841 177.584 0.165 0.000 1.182 93 A CA 1.279 53.394 52.037 0.129 0.000 0.633 93 A CB -1.236 17.837 19.000 0.120 0.000 0.819 93 A HN 0.444 nan 8.150 nan 0.000 0.448 94 W N 0.567 121.883 121.300 0.026 0.000 2.358 94 W HA -0.147 4.520 4.660 0.012 0.000 0.303 94 W C 1.745 178.288 176.519 0.040 0.000 1.208 94 W CA 1.669 59.028 57.345 0.023 0.000 1.274 94 W CB -0.275 29.188 29.460 0.006 0.000 1.138 94 W HN 0.328 nan 8.180 nan 0.000 0.515 95 L N 0.440 121.805 121.223 0.237 0.000 2.046 95 L HA -0.234 4.113 4.340 0.012 0.000 0.208 95 L C 2.586 179.522 176.870 0.109 0.000 1.077 95 L CA 1.272 56.213 54.840 0.168 0.000 0.747 95 L CB -0.941 41.233 42.059 0.192 0.000 0.896 95 L HN -0.152 nan 8.230 nan 0.000 0.432 96 E N 0.223 120.488 120.200 0.107 0.000 2.106 96 E HA -0.160 4.197 4.350 0.012 0.000 0.192 96 E C 2.268 178.867 176.600 -0.003 0.000 0.984 96 E CA 0.863 57.310 56.400 0.078 0.000 0.806 96 E CB -0.213 29.521 29.700 0.057 0.000 0.750 96 E HN 0.421 nan 8.360 nan 0.000 0.458 97 R N 0.489 120.939 120.500 -0.084 0.000 2.083 97 R HA -0.113 4.234 4.340 0.012 0.000 0.237 97 R C 2.484 178.668 176.300 -0.193 0.000 1.137 97 R CA 1.367 57.357 56.100 -0.183 0.000 0.951 97 R CB -0.583 29.495 30.300 -0.370 0.000 0.851 97 R HN 0.058 nan 8.270 nan 0.000 0.434 98 V N 0.386 120.164 119.914 -0.228 0.000 2.287 98 V HA -0.221 3.906 4.120 0.012 0.000 0.248 98 V C 2.307 178.401 176.094 0.000 0.000 1.053 98 V CA 1.800 64.009 62.300 -0.151 0.000 1.027 98 V CB -0.495 31.259 31.823 -0.116 0.000 0.646 98 V HN 0.208 nan 8.190 nan 0.000 0.447 99 V N 0.131 120.095 119.914 0.083 0.000 2.427 99 V HA -0.220 3.907 4.120 0.012 0.000 0.248 99 V C 2.197 178.409 176.094 0.196 0.000 1.051 99 V CA 2.372 64.794 62.300 0.203 0.000 1.048 99 V CB -0.480 31.470 31.823 0.212 0.000 0.666 99 V HN 0.597 nan 8.190 nan 0.000 0.456 100 D N -0.671 119.778 120.400 0.082 0.000 2.178 100 D HA -0.173 4.474 4.640 0.012 0.000 0.202 100 D C 2.070 178.393 176.300 0.038 0.000 0.974 100 D CA 1.459 55.493 54.000 0.057 0.000 0.841 100 D CB -0.087 40.716 40.800 0.006 0.000 0.953 100 D HN 0.544 nan 8.370 nan 0.000 0.478 101 Q N 1.110 120.908 119.800 -0.004 0.000 2.123 101 Q HA -0.089 4.258 4.340 0.012 0.000 0.199 101 Q C 1.753 177.732 176.000 -0.034 0.000 0.966 101 Q CA 1.263 57.044 55.803 -0.036 0.000 0.845 101 Q CB -0.019 28.669 28.738 -0.084 0.000 0.907 101 Q HN 0.255 nan 8.270 nan 0.000 0.439 102 E N 0.060 120.249 120.200 -0.018 0.000 2.106 102 E HA -0.214 4.143 4.350 0.012 0.000 0.192 102 E C 1.769 178.215 176.600 -0.257 0.000 0.984 102 E CA 1.099 57.410 56.400 -0.149 0.000 0.806 102 E CB -0.023 29.590 29.700 -0.145 0.000 0.750 102 E HN 0.576 nan 8.360 nan 0.000 0.458 103 E N 0.927 121.154 120.200 0.045 0.000 2.047 103 E HA -0.176 4.181 4.350 0.012 0.000 0.191 103 E C 2.083 178.700 176.600 0.029 0.000 0.987 103 E CA 0.983 57.481 56.400 0.164 0.000 0.799 103 E CB -0.085 29.802 29.700 0.313 0.000 0.752 103 E HN 0.162 nan 8.360 nan 0.000 0.449 104 A N 1.236 124.067 122.820 0.019 0.000 1.978 104 A HA -0.188 4.139 4.320 0.012 0.000 0.220 104 A C 1.716 179.286 177.584 -0.024 0.000 1.170 104 A CA 1.791 53.828 52.037 0.000 0.000 0.636 104 A CB -0.393 18.605 19.000 -0.003 0.000 0.810 104 A HN 0.309 nan 8.150 nan 0.000 0.448 105 D N -1.024 119.343 120.400 -0.055 0.000 2.349 105 D HA 0.217 4.864 4.640 0.012 0.000 0.224 105 D C 1.232 177.480 176.300 -0.086 0.000 1.029 105 D CA 1.022 54.985 54.000 -0.062 0.000 0.879 105 D CB -0.127 40.633 40.800 -0.067 0.000 0.906 105 D HN 0.600 nan 8.370 nan 0.000 0.528 106 G N 1.788 110.528 108.800 -0.099 0.000 2.198 106 G HA2 -0.356 3.611 3.960 0.012 0.000 0.257 106 G HA3 -0.356 3.611 3.960 0.012 0.000 0.257 106 G C 0.970 175.767 174.900 -0.171 0.000 1.042 106 G CA -0.068 44.975 45.100 -0.094 0.000 0.791 106 G HN 0.336 nan 8.290 nan 0.000 0.502 107 R N -1.259 119.010 120.500 -0.386 0.000 2.310 107 R HA 0.247 4.594 4.340 0.012 0.000 0.202 107 R C -0.157 175.831 176.300 -0.521 0.000 0.933 107 R CA 0.436 56.232 56.100 -0.508 0.000 1.054 107 R CB 0.175 30.063 30.300 -0.688 0.000 0.985 107 R HN 0.350 nan 8.270 nan 0.000 0.489 108 F N -0.133 119.829 119.950 0.020 0.000 2.445 108 F HA 0.299 4.833 4.527 0.012 0.000 0.348 108 F C 0.619 176.428 175.800 0.015 0.000 1.125 108 F CA -1.577 56.434 58.000 0.019 0.000 0.983 108 F CB 1.318 40.329 39.000 0.019 0.000 1.198 108 F HN -0.247 nan 8.300 nan 0.000 0.436 109 N N 0.297 119.105 118.700 0.181 0.000 2.331 109 N HA -0.047 4.700 4.740 0.012 0.000 0.180 109 N C 0.484 176.052 175.510 0.097 0.000 1.019 109 N CA 1.080 54.193 53.050 0.105 0.000 0.881 109 N CB 0.206 38.738 38.487 0.074 0.000 0.972 109 N HN 0.677 nan 8.380 nan 0.000 0.435 110 T N -4.604 110.017 114.554 0.112 0.000 2.883 110 T HA 0.395 4.752 4.350 0.012 0.000 0.296 110 T C -2.423 172.302 174.700 0.042 0.000 1.117 110 T CA -1.922 60.217 62.100 0.065 0.000 1.006 110 T CB 2.224 71.118 68.868 0.043 0.000 1.191 110 T HN -0.333 nan 8.240 nan 0.000 0.508 111 P HA 0.013 nan 4.420 nan 0.000 0.218 111 P C 1.032 178.288 177.300 -0.073 0.000 1.149 111 P CA 0.878 63.956 63.100 -0.036 0.000 0.817 111 P CB 0.110 31.796 31.700 -0.024 0.000 0.785 112 E N -0.279 119.897 120.200 -0.040 0.000 2.106 112 E HA -0.109 4.248 4.350 0.012 0.000 0.192 112 E C 2.096 178.657 176.600 -0.065 0.000 0.984 112 E CA 1.378 57.754 56.400 -0.041 0.000 0.806 112 E CB -1.224 28.469 29.700 -0.012 0.000 0.750 112 E HN 0.149 nan 8.360 nan 0.000 0.458 113 A N 1.060 123.853 122.820 -0.046 0.000 1.902 113 A HA -0.229 4.098 4.320 0.012 0.000 0.217 113 A C 2.106 179.485 177.584 -0.341 0.000 1.181 113 A CA 1.804 53.825 52.037 -0.027 0.000 0.623 113 A CB -0.429 18.668 19.000 0.162 0.000 0.818 113 A HN 0.170 nan 8.150 nan 0.000 0.443 114 K N -0.296 119.709 120.400 -0.658 0.000 2.057 114 K HA -0.070 4.257 4.320 0.012 0.000 0.207 114 K C 2.158 178.412 176.600 -0.577 0.000 1.049 114 K CA 1.192 56.692 56.287 -1.312 0.000 0.931 114 K CB -0.337 31.662 32.500 -0.836 0.000 0.714 114 K HN 0.345 nan 8.250 nan 0.000 0.440 115 A N 1.184 123.834 122.820 -0.283 0.000 1.902 115 A HA -0.128 4.199 4.320 0.012 0.000 0.217 115 A C 2.346 179.901 177.584 -0.048 0.000 1.181 115 A CA 1.949 53.921 52.037 -0.108 0.000 0.623 115 A CB -0.856 18.104 19.000 -0.067 0.000 0.818 115 A HN 0.496 nan 8.150 nan 0.000 0.443 116 A N 0.075 122.851 122.820 -0.073 0.000 1.902 116 A HA -0.232 4.095 4.320 0.012 0.000 0.217 116 A C 2.099 179.689 177.584 0.011 0.000 1.181 116 A CA 1.811 53.838 52.037 -0.017 0.000 0.623 116 A CB -0.708 18.291 19.000 -0.002 0.000 0.818 116 A HN 0.660 nan 8.150 nan 0.000 0.443 117 N N -1.109 117.574 118.700 -0.028 0.000 2.142 117 N HA -0.225 4.522 4.740 0.012 0.000 0.186 117 N C 1.796 177.361 175.510 0.092 0.000 1.023 117 N CA 1.791 54.881 53.050 0.066 0.000 0.852 117 N CB -0.323 38.240 38.487 0.126 0.000 0.998 117 N HN 0.696 nan 8.380 nan 0.000 0.424 118 H N 1.335 120.375 119.070 -0.049 0.000 2.353 118 H HA -0.041 4.522 4.556 0.012 0.000 0.300 118 H C 2.290 177.643 175.328 0.042 0.000 1.090 118 H CA 2.051 58.098 56.048 -0.001 0.000 1.327 118 H CB -0.117 29.616 29.762 -0.048 0.000 1.383 118 H HN 0.142 nan 8.280 nan 0.000 0.508 119 K N -0.340 120.059 120.400 -0.003 0.000 2.032 119 K HA -0.118 4.209 4.320 0.012 0.000 0.209 119 K C 2.420 179.025 176.600 0.010 0.000 1.048 119 K CA 1.493 57.763 56.287 -0.030 0.000 0.927 119 K CB -0.621 31.890 32.500 0.018 0.000 0.712 119 K HN 0.416 nan 8.250 nan 0.000 0.441 120 G N 1.131 109.978 108.800 0.078 0.000 2.446 120 G HA2 -0.302 3.665 3.960 0.012 0.000 0.217 120 G HA3 -0.302 3.665 3.960 0.012 0.000 0.217 120 G C 1.605 176.702 174.900 0.328 0.000 1.168 120 G CA 0.955 46.182 45.100 0.212 0.000 0.771 120 G HN 0.365 nan 8.290 nan 0.000 0.551 121 R N -0.255 120.370 120.500 0.208 0.000 2.081 121 R HA -0.075 4.272 4.340 0.012 0.000 0.235 121 R C 2.686 179.083 176.300 0.162 0.000 1.131 121 R CA 1.946 58.185 56.100 0.233 0.000 0.960 121 R CB -0.577 29.822 30.300 0.164 0.000 0.856 121 R HN 0.327 nan 8.270 nan 0.000 0.436 122 T N 0.127 114.667 114.554 -0.023 0.000 2.684 122 T HA -0.221 4.136 4.350 0.012 0.000 0.267 122 T C 1.360 176.027 174.700 -0.054 0.000 1.036 122 T CA 1.651 63.700 62.100 -0.085 0.000 1.148 122 T CB -0.540 68.184 68.868 -0.239 0.000 0.863 122 T HN 0.386 nan 8.240 nan 0.000 0.436 123 Y N 1.090 121.270 120.300 -0.201 0.000 2.114 123 Y HA -0.194 4.363 4.550 0.012 0.000 0.282 123 Y C 1.787 177.362 175.900 -0.541 0.000 1.165 123 Y CA 1.373 59.232 58.100 -0.402 0.000 1.148 123 Y CB -0.534 37.588 38.460 -0.563 0.000 0.972 123 Y HN 0.210 nan 8.280 nan 0.000 0.504 124 F N -0.623 119.413 119.950 0.143 0.000 2.416 124 F HA 0.080 4.614 4.527 0.012 0.000 0.296 124 F C 2.486 178.145 175.800 -0.236 0.000 1.099 124 F CA 0.773 58.749 58.000 -0.040 0.000 1.427 124 F CB -1.025 38.030 39.000 0.092 0.000 1.079 124 F HN 0.123 nan 8.300 nan 0.000 0.536 125 A N 0.097 122.948 122.820 0.052 0.000 1.902 125 A HA -0.176 4.151 4.320 0.012 0.000 0.217 125 A C 1.904 179.445 177.584 -0.071 0.000 1.181 125 A CA 2.060 54.130 52.037 0.056 0.000 0.623 125 A CB -0.768 18.357 19.000 0.208 0.000 0.818 125 A HN 0.220 nan 8.150 nan 0.000 0.443 126 D N -0.875 119.438 120.400 -0.144 0.000 2.144 126 D HA -0.135 4.513 4.640 0.012 0.000 0.200 126 D C 1.863 177.985 176.300 -0.297 0.000 0.978 126 D CA 1.272 55.153 54.000 -0.198 0.000 0.833 126 D CB -0.349 40.308 40.800 -0.239 0.000 0.961 126 D HN 0.510 nan 8.370 nan 0.000 0.470 127 M N -0.155 119.175 119.600 -0.451 0.000 2.149 127 M HA -0.214 4.273 4.480 0.012 0.000 0.261 127 M C 1.669 177.663 176.300 -0.510 0.000 1.064 127 M CA 1.587 56.564 55.300 -0.537 0.000 1.102 127 M CB 0.068 32.287 32.600 -0.635 0.000 1.369 127 M HN 0.106 nan 8.290 nan 0.000 0.408 128 H N -0.613 118.256 119.070 -0.336 0.000 2.431 128 H HA 0.084 4.647 4.556 0.012 0.000 0.295 128 H C 2.045 177.300 175.328 -0.122 0.000 1.038 128 H CA 1.089 56.975 56.048 -0.269 0.000 1.360 128 H CB -0.109 29.381 29.762 -0.454 0.000 1.433 128 H HN 0.460 nan 8.280 nan 0.000 0.536 129 R N 0.315 120.820 120.500 0.009 0.000 2.115 129 R HA -0.010 4.337 4.340 0.012 0.000 0.226 129 R C 1.822 178.106 176.300 -0.026 0.000 1.100 129 R CA 0.933 57.045 56.100 0.020 0.000 0.980 129 R CB 0.381 30.699 30.300 0.029 0.000 0.875 129 R HN 0.073 nan 8.270 nan 0.000 0.445 130 V N -0.258 119.609 119.914 -0.078 0.000 3.001 130 V HA -0.036 4.091 4.120 0.012 0.000 0.228 130 V C 1.136 177.168 176.094 -0.103 0.000 1.204 130 V CA 0.757 63.005 62.300 -0.086 0.000 1.247 130 V CB -0.121 31.640 31.823 -0.105 0.000 1.093 130 V HN 0.005 nan 8.190 nan 0.000 0.504 131 D N 1.183 121.489 120.400 -0.156 0.000 2.106 131 D HA -0.145 4.502 4.640 0.012 0.000 0.191 131 D C 1.840 178.069 176.300 -0.120 0.000 0.997 131 D CA 1.758 55.663 54.000 -0.159 0.000 0.834 131 D CB -0.105 40.556 40.800 -0.232 0.000 0.956 131 D HN 0.346 nan 8.370 nan 0.000 0.448 132 L N -0.741 120.409 121.223 -0.122 0.000 2.590 132 L HA 0.164 4.511 4.340 0.012 0.000 0.227 132 L C 0.168 177.028 176.870 -0.016 0.000 1.099 132 L CA -0.200 54.600 54.840 -0.067 0.000 0.872 132 L CB 0.135 42.151 42.059 -0.071 0.000 1.088 132 L HN -0.176 nan 8.230 nan 0.000 0.479 133 K N 2.141 122.533 120.400 -0.014 0.000 3.148 133 K HA -0.202 4.125 4.320 0.012 0.000 0.267 133 K C -0.025 176.603 176.600 0.046 0.000 0.996 133 K CA 1.107 57.402 56.287 0.012 0.000 0.737 133 K CB -1.560 30.940 32.500 0.000 0.000 1.308 133 K HN 0.683 nan 8.250 nan 0.000 0.470 134 D N -0.977 119.477 120.400 0.089 0.000 2.673 134 D HA -0.011 4.636 4.640 0.012 0.000 0.278 134 D C 0.650 177.057 176.300 0.178 0.000 1.393 134 D CA -0.061 54.013 54.000 0.124 0.000 0.805 134 D CB 0.149 41.031 40.800 0.137 0.000 1.110 134 D HN 0.192 nan 8.370 nan 0.000 0.476 135 D N 1.619 122.131 120.400 0.187 0.000 2.218 135 D HA -0.241 4.406 4.640 0.012 0.000 0.204 135 D C 1.170 177.594 176.300 0.206 0.000 0.976 135 D CA 0.993 55.158 54.000 0.275 0.000 0.853 135 D CB -0.129 40.828 40.800 0.263 0.000 0.939 135 D HN 0.354 nan 8.370 nan 0.000 0.481 136 D N 0.907 121.380 120.400 0.121 0.000 2.117 136 D HA -0.220 4.427 4.640 0.012 0.000 0.198 136 D C 1.886 178.237 176.300 0.085 0.000 0.982 136 D CA 1.042 55.088 54.000 0.077 0.000 0.828 136 D CB -0.562 40.269 40.800 0.052 0.000 0.967 136 D HN 0.110 nan 8.370 nan 0.000 0.464 137 Q N -0.597 119.264 119.800 0.102 0.000 2.123 137 Q HA -0.069 4.278 4.340 0.012 0.000 0.199 137 Q C 1.967 178.039 176.000 0.120 0.000 0.966 137 Q CA 0.717 56.575 55.803 0.093 0.000 0.845 137 Q CB -0.726 28.065 28.738 0.087 0.000 0.907 137 Q HN 0.521 nan 8.270 nan 0.000 0.439 138 W N 1.383 122.624 121.300 -0.099 0.000 2.355 138 W HA -0.108 4.559 4.660 0.012 0.000 0.309 138 W C 1.898 178.353 176.519 -0.106 0.000 1.206 138 W CA 1.471 58.689 57.345 -0.211 0.000 1.284 138 W CB -0.346 28.777 29.460 -0.563 0.000 1.145 138 W HN 0.062 nan 8.180 nan 0.000 0.502 139 M N 0.130 119.645 119.600 -0.142 0.000 2.175 139 M HA -0.105 4.382 4.480 0.012 0.000 0.264 139 M C 2.314 178.565 176.300 -0.082 0.000 1.063 139 M CA 1.768 56.904 55.300 -0.273 0.000 1.119 139 M CB -0.931 31.565 32.600 -0.173 0.000 1.377 139 M HN 0.097 nan 8.290 nan 0.000 0.415 140 A N 0.864 123.698 122.820 0.023 0.000 1.933 140 A HA -0.173 4.154 4.320 0.012 0.000 0.218 140 A C 2.112 179.805 177.584 0.181 0.000 1.175 140 A CA 1.670 53.786 52.037 0.131 0.000 0.628 140 A CB -0.499 18.576 19.000 0.125 0.000 0.814 140 A HN 0.432 nan 8.150 nan 0.000 0.444 141 K N -0.633 119.811 120.400 0.073 0.000 2.097 141 K HA -0.147 4.180 4.320 0.012 0.000 0.206 141 K C 2.205 178.874 176.600 0.115 0.000 1.049 141 K CA 1.357 57.691 56.287 0.078 0.000 0.933 141 K CB -0.134 32.394 32.500 0.047 0.000 0.717 141 K HN 0.419 nan 8.250 nan 0.000 0.442 142 Q N 0.403 120.216 119.800 0.021 0.000 2.124 142 Q HA -0.097 4.250 4.340 0.012 0.000 0.202 142 Q C 2.266 178.474 176.000 0.347 0.000 0.977 142 Q CA 1.048 56.911 55.803 0.100 0.000 0.850 142 Q CB -0.437 28.230 28.738 -0.117 0.000 0.901 142 Q HN 0.149 nan 8.270 nan 0.000 0.429 143 V N 0.095 120.208 119.914 0.332 0.000 2.427 143 V HA -0.234 3.893 4.120 0.012 0.000 0.248 143 V C 1.885 178.071 176.094 0.154 0.000 1.051 143 V CA 1.451 63.957 62.300 0.344 0.000 1.048 143 V CB -0.693 31.291 31.823 0.267 0.000 0.666 143 V HN 0.229 nan 8.190 nan 0.000 0.456 144 Y N -0.419 119.911 120.300 0.050 0.000 2.293 144 Y HA -0.151 4.406 4.550 0.012 0.000 0.291 144 Y C 2.214 178.103 175.900 -0.019 0.000 1.137 144 Y CA 1.516 59.599 58.100 -0.029 0.000 1.202 144 Y CB -0.214 38.241 38.460 -0.009 0.000 0.990 144 Y HN 0.161 nan 8.280 nan 0.000 0.537 145 L N -0.083 121.256 121.223 0.192 0.000 2.046 145 L HA -0.257 4.090 4.340 0.012 0.000 0.208 145 L C 2.435 179.360 176.870 0.093 0.000 1.077 145 L CA 1.595 56.520 54.840 0.142 0.000 0.747 145 L CB -0.474 41.686 42.059 0.168 0.000 0.896 145 L HN 0.221 nan 8.230 nan 0.000 0.432 146 N N -0.084 118.675 118.700 0.098 0.000 2.104 146 N HA -0.190 4.557 4.740 0.012 0.000 0.190 146 N C 1.755 177.247 175.510 -0.031 0.000 1.024 146 N CA 1.981 55.032 53.050 0.001 0.000 0.853 146 N CB -0.193 38.205 38.487 -0.150 0.000 1.008 146 N HN 0.275 nan 8.380 nan 0.000 0.424 147 V N 0.763 120.512 119.914 -0.276 0.000 2.332 147 V HA -0.181 3.946 4.120 0.012 0.000 0.248 147 V C 2.527 178.521 176.094 -0.168 0.000 1.055 147 V CA 2.012 63.971 62.300 -0.567 0.000 1.038 147 V CB -1.265 30.053 31.823 -0.841 0.000 0.651 147 V HN 0.446 nan 8.190 nan 0.000 0.450 148 G N -0.213 108.541 108.800 -0.078 0.000 2.418 148 G HA2 -0.359 3.608 3.960 0.012 0.000 0.217 148 G HA3 -0.359 3.608 3.960 0.012 0.000 0.217 148 G C 1.422 176.328 174.900 0.011 0.000 1.158 148 G CA 1.222 46.314 45.100 -0.013 0.000 0.771 148 G HN 0.591 nan 8.290 nan 0.000 0.545 149 N N -0.421 118.301 118.700 0.036 0.000 2.084 149 N HA -0.128 4.619 4.740 0.012 0.000 0.190 149 N C 1.864 177.409 175.510 0.058 0.000 1.030 149 N CA 1.278 54.356 53.050 0.048 0.000 0.849 149 N CB -0.347 38.180 38.487 0.066 0.000 1.012 149 N HN 0.228 nan 8.380 nan 0.000 0.423 150 F N 1.007 120.915 119.950 -0.070 0.000 2.095 150 F HA -0.057 4.476 4.527 0.011 0.000 0.298 150 F C 1.849 177.609 175.800 -0.067 0.000 1.104 150 F CA 1.314 59.279 58.000 -0.057 0.000 1.232 150 F CB -0.411 38.611 39.000 0.037 0.000 0.987 150 F HN 0.076 nan 8.300 nan 0.000 0.475 151 L N -0.633 120.577 121.223 -0.021 0.000 2.042 151 L HA -0.228 4.119 4.340 0.012 0.000 0.210 151 L C 2.404 179.179 176.870 -0.158 0.000 1.076 151 L CA 1.009 55.778 54.840 -0.119 0.000 0.749 151 L CB -0.868 41.159 42.059 -0.053 0.000 0.893 151 L HN 0.256 nan 8.230 nan 0.000 0.432 152 L N 0.119 121.278 121.223 -0.107 0.000 2.093 152 L HA -0.021 4.326 4.340 0.012 0.000 0.208 152 L C 2.356 179.146 176.870 -0.134 0.000 1.085 152 L CA 1.940 56.723 54.840 -0.095 0.000 0.755 152 L CB -1.016 41.011 42.059 -0.053 0.000 0.904 152 L HN 0.119 nan 8.230 nan 0.000 0.435 153 G N -0.620 108.078 108.800 -0.170 0.000 2.459 153 G HA2 -0.249 3.718 3.960 0.012 0.000 0.217 153 G HA3 -0.249 3.718 3.960 0.012 0.000 0.217 153 G C 1.608 176.344 174.900 -0.272 0.000 1.183 153 G CA 1.648 46.628 45.100 -0.200 0.000 0.776 153 G HN 0.459 nan 8.290 nan 0.000 0.552 154 V N -0.277 119.372 119.914 -0.440 0.000 2.490 154 V HA 0.050 4.177 4.120 0.012 0.000 0.250 154 V C 2.700 178.648 176.094 -0.243 0.000 1.061 154 V CA 2.079 64.132 62.300 -0.412 0.000 1.064 154 V CB -1.257 30.220 31.823 -0.578 0.000 0.670 154 V HN 0.308 nan 8.190 nan 0.000 0.461 155 G N 0.189 108.868 108.800 -0.202 0.000 2.418 155 G HA2 -0.127 3.840 3.960 0.012 0.000 0.217 155 G HA3 -0.127 3.840 3.960 0.012 0.000 0.217 155 G C 1.687 176.532 174.900 -0.093 0.000 1.158 155 G CA 1.067 46.092 45.100 -0.125 0.000 0.771 155 G HN 0.926 nan 8.290 nan 0.000 0.545 156 A N 0.144 122.904 122.820 -0.100 0.000 2.121 156 A HA 0.230 4.557 4.320 0.012 0.000 0.218 156 A C 2.269 179.809 177.584 -0.073 0.000 1.154 156 A CA 1.141 53.134 52.037 -0.075 0.000 0.679 156 A CB -0.262 18.694 19.000 -0.073 0.000 0.795 156 A HN 0.406 nan 8.150 nan 0.000 0.458 157 M N -1.515 118.026 119.600 -0.097 0.000 2.556 157 M HA 0.165 4.652 4.480 0.012 0.000 0.245 157 M C 1.330 177.598 176.300 -0.053 0.000 1.128 157 M CA 0.823 56.072 55.300 -0.085 0.000 1.069 157 M CB 0.305 32.831 32.600 -0.122 0.000 1.469 157 M HN 0.590 nan 8.290 nan 0.000 0.494 158 G N 1.439 110.211 108.800 -0.046 0.000 2.132 158 G HA2 -0.219 3.748 3.960 0.012 0.000 0.234 158 G HA3 -0.219 3.748 3.960 0.012 0.000 0.234 158 G C -0.102 174.797 174.900 -0.003 0.000 0.989 158 G CA -0.276 44.824 45.100 0.001 0.000 0.676 158 G HN 0.382 nan 8.290 nan 0.000 0.522 159 L N 0.447 121.615 121.223 -0.091 0.000 2.344 159 L HA 0.562 4.909 4.340 0.012 0.000 0.272 159 L C -0.061 176.726 176.870 -0.138 0.000 1.035 159 L CA -1.083 53.643 54.840 -0.189 0.000 0.807 159 L CB 1.064 42.983 42.059 -0.232 0.000 1.237 159 L HN -0.006 nan 8.230 nan 0.000 0.442 160 D N 0.865 121.191 120.400 -0.123 0.000 2.277 160 D HA 0.740 5.387 4.640 0.012 0.000 0.250 160 D C -0.504 175.823 176.300 0.045 0.000 1.032 160 D CA 0.006 53.970 54.000 -0.060 0.000 0.947 160 D CB 2.304 43.088 40.800 -0.027 0.000 1.159 160 D HN 0.627 nan 8.370 nan 0.000 0.460 161 A N 0.319 123.129 122.820 -0.017 0.000 2.564 161 A HA 0.626 4.953 4.320 0.012 0.000 0.291 161 A C -1.772 175.843 177.584 0.052 0.000 1.102 161 A CA -0.632 51.491 52.037 0.144 0.000 0.660 161 A CB 1.718 20.746 19.000 0.046 0.000 1.283 161 A HN 0.348 nan 8.150 nan 0.000 0.430 162 V N 1.539 121.540 119.914 0.146 0.000 2.697 162 V HA 0.679 4.806 4.120 0.012 0.000 0.300 162 V C -2.933 173.198 176.094 0.061 0.000 1.115 162 V CA -1.643 60.696 62.300 0.065 0.000 0.912 162 V CB 2.649 34.537 31.823 0.109 0.000 1.024 162 V HN 0.804 nan 8.190 nan 0.000 0.431 163 P HA 0.501 nan 4.420 nan 0.000 0.284 163 P C -0.984 176.327 177.300 0.020 0.000 1.253 163 P CA -0.197 62.892 63.100 -0.017 0.000 0.800 163 P CB 1.435 33.104 31.700 -0.052 0.000 0.961 164 I N 2.309 122.881 120.570 0.003 0.000 2.499 164 I HA 0.251 4.428 4.170 0.012 0.000 0.288 164 I C 0.998 177.213 176.117 0.162 0.000 1.048 164 I CA -0.282 61.057 61.300 0.065 0.000 1.062 164 I CB 2.590 40.599 38.000 0.014 0.000 1.238 164 I HN 0.312 nan 8.210 nan 0.000 0.426 165 E N 3.422 123.746 120.200 0.206 0.000 2.490 165 E HA 0.123 4.480 4.350 0.012 0.000 0.209 165 E C 1.287 177.912 176.600 0.041 0.000 0.971 165 E CA -0.167 56.369 56.400 0.226 0.000 0.988 165 E CB 0.845 30.640 29.700 0.158 0.000 1.029 165 E HN 0.804 nan 8.360 nan 0.000 0.496 166 G N 2.041 110.863 108.800 0.037 0.000 3.102 166 G HA2 0.273 4.240 3.960 0.012 0.000 0.264 166 G HA3 0.273 4.240 3.960 0.012 0.000 0.264 166 G C -0.407 174.005 174.900 -0.812 0.000 0.788 166 G CA 0.091 45.005 45.100 -0.311 0.000 2.029 166 G HN 0.101 nan 8.290 nan 0.000 0.608 167 F N -1.416 117.825 119.950 -1.182 0.000 2.686 167 F HA 0.561 5.094 4.527 0.011 0.000 0.311 167 F C -1.344 174.134 175.800 -0.536 0.000 1.128 167 F CA -2.337 55.179 58.000 -0.806 0.000 0.946 167 F CB 1.424 40.231 39.000 -0.323 0.000 1.336 167 F HN -0.024 nan 8.300 nan 0.000 0.457 168 D N 1.696 122.006 120.400 -0.150 0.000 2.380 168 D HA 0.415 5.062 4.640 0.012 0.000 0.230 168 D C 0.893 177.169 176.300 -0.040 0.000 1.154 168 D CA 0.308 54.268 54.000 -0.068 0.000 0.859 168 D CB 1.834 42.717 40.800 0.137 0.000 1.045 168 D HN 0.846 nan 8.370 nan 0.000 0.495 169 A N 3.897 126.546 122.820 -0.284 0.000 1.969 169 A HA -0.040 4.287 4.320 0.012 0.000 0.218 169 A C 2.080 179.719 177.584 0.090 0.000 1.169 169 A CA 1.585 53.613 52.037 -0.015 0.000 0.635 169 A CB -0.248 18.675 19.000 -0.127 0.000 0.810 169 A HN 0.622 nan 8.150 nan 0.000 0.445 170 A N 0.258 123.102 122.820 0.040 0.000 1.877 170 A HA -0.105 4.222 4.320 0.012 0.000 0.216 170 A C 2.112 179.748 177.584 0.086 0.000 1.186 170 A CA 1.563 53.635 52.037 0.058 0.000 0.620 170 A CB -0.593 18.430 19.000 0.038 0.000 0.822 170 A HN 0.496 nan 8.150 nan 0.000 0.443 171 I N -1.033 119.596 120.570 0.099 0.000 2.179 171 I HA -0.218 3.959 4.170 0.012 0.000 0.242 171 I C 2.440 178.644 176.117 0.146 0.000 1.088 171 I CA 1.140 62.504 61.300 0.107 0.000 1.357 171 I CB -0.317 37.750 38.000 0.112 0.000 1.051 171 I HN 0.338 nan 8.210 nan 0.000 0.409 172 L N 0.957 122.309 121.223 0.215 0.000 2.046 172 L HA -0.228 4.119 4.340 0.012 0.000 0.208 172 L C 1.911 178.955 176.870 0.290 0.000 1.077 172 L CA 2.006 57.017 54.840 0.284 0.000 0.747 172 L CB -0.813 41.440 42.059 0.322 0.000 0.896 172 L HN 0.156 nan 8.230 nan 0.000 0.432 173 D N -0.351 120.179 120.400 0.215 0.000 2.104 173 D HA -0.192 4.455 4.640 0.012 0.000 0.194 173 D C 2.114 178.506 176.300 0.154 0.000 0.994 173 D CA 1.510 55.619 54.000 0.181 0.000 0.830 173 D CB -0.008 40.870 40.800 0.129 0.000 0.959 173 D HN 0.499 nan 8.370 nan 0.000 0.452 174 E N 0.182 120.448 120.200 0.110 0.000 2.077 174 E HA -0.191 4.166 4.350 0.012 0.000 0.193 174 E C 1.898 178.515 176.600 0.029 0.000 0.989 174 E CA 0.877 57.314 56.400 0.061 0.000 0.800 174 E CB 0.004 29.730 29.700 0.042 0.000 0.746 174 E HN 0.134 nan 8.360 nan 0.000 0.452 175 E N 0.392 120.608 120.200 0.027 0.000 2.118 175 E HA -0.157 4.200 4.350 0.012 0.000 0.195 175 E C 0.823 177.220 176.600 -0.337 0.000 0.992 175 E CA 1.176 57.489 56.400 -0.146 0.000 0.804 175 E CB -0.069 29.547 29.700 -0.139 0.000 0.741 175 E HN 0.230 nan 8.360 nan 0.000 0.458 176 F N -0.864 119.101 119.950 0.026 0.000 2.639 176 F HA 0.358 4.891 4.527 0.011 0.000 0.302 176 F C 1.290 177.110 175.800 0.033 0.000 1.097 176 F CA 0.192 58.207 58.000 0.026 0.000 1.294 176 F CB 0.786 39.802 39.000 0.026 0.000 1.027 176 F HN 0.116 nan 8.300 nan 0.000 0.550 177 G N 1.347 110.224 108.800 0.128 0.000 2.390 177 G HA2 -0.312 3.655 3.960 0.012 0.000 0.299 177 G HA3 -0.312 3.655 3.960 0.012 0.000 0.299 177 G C 1.105 176.072 174.900 0.112 0.000 1.002 177 G CA 0.629 45.782 45.100 0.089 0.000 0.979 177 G HN 0.492 nan 8.290 nan 0.000 0.513 178 L N -0.788 120.526 121.223 0.152 0.000 2.056 178 L HA -0.068 4.279 4.340 0.012 0.000 0.207 178 L C 2.942 179.861 176.870 0.082 0.000 1.078 178 L CA 1.737 56.674 54.840 0.162 0.000 0.749 178 L CB -0.485 41.688 42.059 0.190 0.000 0.901 178 L HN 0.313 nan 8.230 nan 0.000 0.433 179 K N 1.271 121.702 120.400 0.052 0.000 2.020 179 K HA -0.239 4.088 4.320 0.012 0.000 0.212 179 K C 1.826 178.399 176.600 -0.045 0.000 1.050 179 K CA 2.031 58.318 56.287 0.000 0.000 0.929 179 K CB -0.080 32.426 32.500 0.010 0.000 0.714 179 K HN 0.295 nan 8.250 nan 0.000 0.443 180 E N 0.473 120.658 120.200 -0.026 0.000 2.204 180 E HA -0.107 4.251 4.350 0.012 0.000 0.195 180 E C 1.759 178.308 176.600 -0.084 0.000 0.990 180 E CA 1.187 57.560 56.400 -0.044 0.000 0.821 180 E CB 0.013 29.702 29.700 -0.019 0.000 0.750 180 E HN 0.345 nan 8.360 nan 0.000 0.477 181 K N -0.770 119.578 120.400 -0.087 0.000 2.426 181 K HA 0.140 4.467 4.320 0.012 0.000 0.193 181 K C 0.725 177.026 176.600 -0.498 0.000 1.028 181 K CA 0.536 56.727 56.287 -0.160 0.000 1.047 181 K CB 0.520 33.025 32.500 0.008 0.000 0.821 181 K HN 0.235 nan 8.250 nan 0.000 0.513 182 G N 1.191 109.713 108.800 -0.462 0.000 2.140 182 G HA2 -0.219 3.748 3.960 0.012 0.000 0.211 182 G HA3 -0.219 3.748 3.960 0.012 0.000 0.211 182 G C -0.327 174.039 174.900 -0.890 0.000 1.013 182 G CA -0.366 44.336 45.100 -0.665 0.000 0.705 182 G HN 0.145 nan 8.290 nan 0.000 0.508 183 F N -1.010 118.873 119.950 -0.112 0.000 2.650 183 F HA 0.885 5.419 4.527 0.012 0.000 0.320 183 F C 0.282 176.057 175.800 -0.042 0.000 1.091 183 F CA -0.637 57.303 58.000 -0.100 0.000 0.962 183 F CB 2.182 41.114 39.000 -0.114 0.000 1.363 183 F HN 0.110 nan 8.300 nan 0.000 0.482 184 T N 0.294 114.970 114.554 0.203 0.000 2.993 184 T HA 0.508 4.865 4.350 0.012 0.000 0.312 184 T C -1.129 173.653 174.700 0.137 0.000 1.115 184 T CA -0.690 61.493 62.100 0.138 0.000 1.027 184 T CB 0.909 69.835 68.868 0.096 0.000 1.116 184 T HN 0.801 nan 8.240 nan 0.000 0.464 185 S N 4.347 120.141 115.700 0.156 0.000 2.565 185 S HA 0.530 5.007 4.470 0.012 0.000 0.276 185 S C 0.836 175.609 174.600 0.288 0.000 1.326 185 S CA -0.695 57.618 58.200 0.189 0.000 1.045 185 S CB 0.822 64.162 63.200 0.233 0.000 0.918 185 S HN 0.680 nan 8.310 nan 0.000 0.505 186 L N 1.738 123.129 121.223 0.281 0.000 2.641 186 L HA 0.391 4.738 4.340 0.012 0.000 0.207 186 L C -0.565 176.511 176.870 0.343 0.000 1.049 186 L CA -0.014 55.004 54.840 0.298 0.000 0.866 186 L CB 0.392 42.569 42.059 0.197 0.000 1.264 186 L HN 0.502 nan 8.230 nan 0.000 0.483 187 V N 0.424 120.401 119.914 0.105 0.000 2.841 187 V HA 0.428 4.555 4.120 0.012 0.000 0.310 187 V C -0.709 175.277 176.094 -0.179 0.000 1.090 187 V CA -0.711 61.555 62.300 -0.057 0.000 0.930 187 V CB 2.817 34.402 31.823 -0.398 0.000 1.014 187 V HN -0.211 nan 8.190 nan 0.000 0.425 188 V N 4.235 123.948 119.914 -0.335 0.000 2.459 188 V HA 0.553 4.680 4.120 0.012 0.000 0.295 188 V C -0.435 175.577 176.094 -0.135 0.000 1.029 188 V CA -0.543 61.556 62.300 -0.336 0.000 0.874 188 V CB 1.943 33.414 31.823 -0.587 0.000 0.985 188 V HN 0.613 nan 8.190 nan 0.000 0.438 189 V N 7.064 126.960 119.914 -0.029 0.000 2.340 189 V HA 0.337 4.464 4.120 0.012 0.000 0.277 189 V C -2.575 173.540 176.094 0.036 0.000 1.017 189 V CA -1.738 60.596 62.300 0.056 0.000 0.820 189 V CB 1.578 33.537 31.823 0.227 0.000 1.028 189 V HN 0.716 nan 8.190 nan 0.000 0.436 190 P HA 0.327 nan 4.420 nan 0.000 0.276 190 P C -0.741 176.491 177.300 -0.114 0.000 1.230 190 P CA 0.052 63.042 63.100 -0.183 0.000 0.776 190 P CB 1.205 32.708 31.700 -0.330 0.000 0.888 191 V N 2.632 122.450 119.914 -0.160 0.000 2.789 191 V HA 0.897 5.024 4.120 0.012 0.000 0.311 191 V C 0.595 176.641 176.094 -0.081 0.000 1.073 191 V CA 0.026 62.315 62.300 -0.019 0.000 0.921 191 V CB 1.635 33.481 31.823 0.040 0.000 1.009 191 V HN 0.880 nan 8.190 nan 0.000 0.426 192 G N 2.588 111.431 108.800 0.071 0.000 2.593 192 G HA2 0.308 4.275 3.960 0.012 0.000 0.103 192 G HA3 0.308 4.275 3.960 0.012 0.000 0.103 192 G C -1.398 173.421 174.900 -0.135 0.000 1.103 192 G CA -0.494 44.623 45.100 0.027 0.000 1.109 192 G HN 0.603 nan 8.290 nan 0.000 0.516 193 H N 1.096 120.365 119.070 0.331 0.000 2.667 193 H HA 0.364 4.927 4.556 0.011 0.000 0.353 193 H C -0.458 174.936 175.328 0.109 0.000 1.072 193 H CA -0.423 55.720 56.048 0.158 0.000 1.214 193 H CB 1.513 31.305 29.762 0.050 0.000 1.600 193 H HN 0.785 nan 8.280 nan 0.000 0.527 194 H N 1.120 120.208 119.070 0.029 0.000 2.707 194 H HA 0.217 4.779 4.556 0.011 0.000 0.359 194 H C -0.175 175.156 175.328 0.004 0.000 1.113 194 H CA -0.381 55.597 56.048 -0.117 0.000 1.422 194 H CB 0.866 30.558 29.762 -0.117 0.000 1.443 194 H HN 0.527 nan 8.280 nan 0.000 0.591 195 S N 1.520 117.231 115.700 0.019 0.000 2.693 195 S HA 0.097 4.574 4.470 0.012 0.000 0.276 195 S C 1.160 175.789 174.600 0.050 0.000 1.192 195 S CA -0.390 57.809 58.200 -0.001 0.000 0.994 195 S CB 1.508 64.741 63.200 0.054 0.000 1.012 195 S HN 0.567 nan 8.310 nan 0.000 0.550 196 V N 0.739 120.667 119.914 0.023 0.000 3.078 196 V HA -0.038 4.089 4.120 0.012 0.000 0.265 196 V C 1.420 177.564 176.094 0.083 0.000 1.122 196 V CA 1.597 63.931 62.300 0.057 0.000 1.141 196 V CB -0.936 30.902 31.823 0.025 0.000 0.735 196 V HN 0.846 nan 8.190 nan 0.000 0.498 197 E N 0.228 120.480 120.200 0.087 0.000 2.465 197 E HA 0.055 4.412 4.350 0.012 0.000 0.191 197 E C 0.347 177.025 176.600 0.131 0.000 1.053 197 E CA 0.008 56.471 56.400 0.106 0.000 0.869 197 E CB -0.121 29.639 29.700 0.101 0.000 0.977 197 E HN 0.617 nan 8.360 nan 0.000 0.483 198 D N 0.856 121.312 120.400 0.093 0.000 2.402 198 D HA -0.041 4.606 4.640 0.012 0.000 0.235 198 D C 1.059 177.318 176.300 -0.068 0.000 1.226 198 D CA -0.468 53.522 54.000 -0.017 0.000 0.918 198 D CB -0.173 40.627 40.800 -0.000 0.000 1.043 198 D HN -0.010 nan 8.370 nan 0.000 0.506 199 F N 2.974 122.930 119.950 0.011 0.000 2.250 199 F HA -0.093 4.441 4.527 0.011 0.000 0.301 199 F C 1.527 177.301 175.800 -0.044 0.000 1.077 199 F CA 0.539 58.532 58.000 -0.012 0.000 1.348 199 F CB -0.784 38.216 39.000 -0.001 0.000 1.040 199 F HN 0.224 nan 8.300 nan 0.000 0.509 200 N N 0.825 119.123 118.700 -0.671 0.000 2.494 200 N HA 0.059 4.806 4.740 0.012 0.000 0.182 200 N C 1.730 176.984 175.510 -0.428 0.000 1.076 200 N CA 0.801 53.604 53.050 -0.411 0.000 0.908 200 N CB -0.239 37.979 38.487 -0.448 0.000 0.967 200 N HN 0.385 nan 8.380 nan 0.000 0.449 201 A N -0.851 121.620 122.820 -0.582 0.000 2.067 201 A HA -0.061 4.266 4.320 0.012 0.000 0.219 201 A C 1.898 179.153 177.584 -0.548 0.000 1.158 201 A CA 1.839 53.268 52.037 -1.014 0.000 0.661 201 A CB -0.580 17.939 19.000 -0.802 0.000 0.801 201 A HN 0.462 nan 8.150 nan 0.000 0.452 202 T N -3.343 111.043 114.554 -0.280 0.000 3.040 202 T HA 0.478 4.835 4.350 0.012 0.000 0.266 202 T C 0.340 174.982 174.700 -0.096 0.000 1.005 202 T CA -0.367 61.642 62.100 -0.153 0.000 0.906 202 T CB -0.278 68.546 68.868 -0.074 0.000 1.082 202 T HN 0.150 nan 8.240 nan 0.000 0.531 203 L N 2.506 123.675 121.223 -0.090 0.000 2.397 203 L HA 0.407 4.754 4.340 0.012 0.000 0.271 203 L C -2.104 174.739 176.870 -0.046 0.000 1.148 203 L CA -2.170 52.652 54.840 -0.030 0.000 0.825 203 L CB 0.349 42.422 42.059 0.023 0.000 1.117 203 L HN 0.019 nan 8.230 nan 0.000 0.456 204 P HA 0.086 nan 4.420 nan 0.000 0.268 204 P C -0.993 176.297 177.300 -0.016 0.000 1.205 204 P CA -0.211 62.875 63.100 -0.023 0.000 0.771 204 P CB 0.413 32.105 31.700 -0.012 0.000 0.858 205 K N 1.122 121.511 120.400 -0.018 0.000 2.270 205 K HA 0.381 4.708 4.320 0.012 0.000 0.276 205 K C 0.191 176.791 176.600 -0.000 0.000 1.023 205 K CA -0.125 56.158 56.287 -0.007 0.000 0.955 205 K CB 0.653 33.148 32.500 -0.007 0.000 0.975 205 K HN 0.301 nan 8.250 nan 0.000 0.471 206 S N 2.639 118.343 115.700 0.006 0.000 2.561 206 S HA 0.495 4.972 4.470 0.012 0.000 0.303 206 S C -1.109 173.497 174.600 0.010 0.000 1.110 206 S CA -0.911 57.294 58.200 0.008 0.000 1.034 206 S CB 0.621 63.828 63.200 0.011 0.000 1.010 206 S HN 0.476 nan 8.310 nan 0.000 0.482 207 R N 2.999 123.503 120.500 0.008 0.000 2.707 207 R HA 0.437 4.784 4.340 0.012 0.000 0.272 207 R C -0.900 175.405 176.300 0.008 0.000 1.011 207 R CA -0.765 55.341 56.100 0.009 0.000 0.893 207 R CB 1.033 31.338 30.300 0.008 0.000 1.233 207 R HN 0.649 nan 8.270 nan 0.000 0.464 208 L N 3.426 124.655 121.223 0.010 0.000 2.473 208 L HA 0.207 4.554 4.340 0.012 0.000 0.268 208 L C -1.373 175.501 176.870 0.008 0.000 1.215 208 L CA -1.306 53.540 54.840 0.009 0.000 0.823 208 L CB 0.109 42.174 42.059 0.010 0.000 1.099 208 L HN 0.297 nan 8.230 nan 0.000 0.483 209 P HA 0.043 nan 4.420 nan 0.000 0.272 209 P C 0.715 178.019 177.300 0.006 0.000 1.223 209 P CA -0.284 62.820 63.100 0.006 0.000 0.784 209 P CB 0.913 32.616 31.700 0.005 0.000 0.923 210 L N 1.562 122.789 121.223 0.006 0.000 2.127 210 L HA -0.209 4.139 4.340 0.012 0.000 0.211 210 L C 2.624 179.498 176.870 0.007 0.000 1.089 210 L CA 2.120 56.964 54.840 0.007 0.000 0.757 210 L CB -0.914 41.148 42.059 0.006 0.000 0.899 210 L HN 0.481 nan 8.230 nan 0.000 0.434 211 S N -2.109 113.595 115.700 0.006 0.000 2.440 211 S HA -0.167 4.310 4.470 0.012 0.000 0.238 211 S C 1.818 176.422 174.600 0.007 0.000 1.010 211 S CA 1.654 59.858 58.200 0.006 0.000 0.972 211 S CB -0.481 62.722 63.200 0.005 0.000 0.774 211 S HN 0.366 nan 8.310 nan 0.000 0.501 212 T N 2.586 117.144 114.554 0.007 0.000 2.983 212 T HA 0.292 4.649 4.350 0.012 0.000 0.250 212 T C 1.719 176.425 174.700 0.009 0.000 1.037 212 T CA 0.957 63.061 62.100 0.008 0.000 1.142 212 T CB -0.286 68.586 68.868 0.008 0.000 0.876 212 T HN 0.692 nan 8.240 nan 0.000 0.455 213 I N -0.775 119.800 120.570 0.009 0.000 3.419 213 I HA 0.301 4.478 4.170 0.012 0.000 0.286 213 I C -0.028 176.096 176.117 0.011 0.000 1.268 213 I CA 0.082 61.388 61.300 0.011 0.000 1.414 213 I CB 0.126 38.133 38.000 0.011 0.000 1.074 213 I HN -0.133 nan 8.210 nan 0.000 0.457 214 V N 1.100 121.020 119.914 0.010 0.000 2.555 214 V HA 0.424 4.551 4.120 0.012 0.000 0.302 214 V C -0.258 175.842 176.094 0.010 0.000 1.038 214 V CA -0.306 62.001 62.300 0.010 0.000 0.887 214 V CB 1.766 33.595 31.823 0.010 0.000 0.991 214 V HN 0.199 nan 8.190 nan 0.000 0.434 215 T N 4.194 118.754 114.554 0.010 0.000 2.809 215 T HA 0.430 4.787 4.350 0.012 0.000 0.284 215 T C -0.533 174.173 174.700 0.010 0.000 0.992 215 T CA -0.485 61.621 62.100 0.010 0.000 0.957 215 T CB 0.963 69.837 68.868 0.010 0.000 0.942 215 T HN 0.713 nan 8.240 nan 0.000 0.439 216 E N 1.758 121.963 120.200 0.009 0.000 2.191 216 E HA 0.595 4.952 4.350 0.012 0.000 0.278 216 E C -0.672 175.933 176.600 0.008 0.000 0.972 216 E CA -0.672 55.733 56.400 0.008 0.000 0.804 216 E CB 1.152 30.856 29.700 0.007 0.000 1.110 216 E HN 0.554 nan 8.360 nan 0.000 0.394 217 C N 0.000 119.305 119.300 0.009 0.000 2.653 217 C HA 0.000 4.467 4.460 0.012 0.000 0.325 217 C CA 0.000 59.023 59.018 0.008 0.000 1.963 217 C CB 0.000 27.745 27.740 0.009 0.000 2.134 217 C HN 0.000 nan 8.230 nan 0.000 0.568