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 2f9y_1_B DATA FIRST_RESID 23 DATA SEQUENCE VWTKCDSCGQ VLYRAELERN LEVCPKCDHH MRMTARNRLH SLLDEGSLVE DATA SEQUENCE LGSELEPKDV LKFRDSKKYK XXXXXXQKET GEKDALVVMK GTLYGMPVVA DATA SEQUENCE AAFEFAFMGG SMGSVVGARF VRAVEQALED NCPLICFSAS GGARMQEALM DATA SEQUENCE SLMQMAKTSA ALAKMQERGL PYISVLTDPT MGGVSASFAM LGDLNIAEPK DATA SEQUENCE ALIGFAGPRV IEQTVREKLP PGFQRSEFLI EKGAIDMIVR RPEMRLKLAS DATA SEQUENCE ILAKLMNLPA PNP 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 23 V HA 0.000 nan 4.120 nan 0.000 0.244 23 V C 0.000 176.217 176.094 0.205 0.000 1.182 23 V CA 0.000 62.429 62.300 0.215 0.000 1.235 23 V CB 0.000 31.937 31.823 0.190 0.000 1.184 24 W N 2.143 123.507 121.300 0.106 0.000 2.309 24 W HA 0.764 5.424 4.660 0.000 0.000 0.332 24 W C 0.677 177.238 176.519 0.069 0.000 0.962 24 W CA -0.343 57.070 57.345 0.114 0.000 1.497 24 W CB 1.150 30.670 29.460 0.100 0.000 1.308 24 W HN 0.021 nan 8.180 nan 0.000 0.384 25 T N 2.505 117.131 114.554 0.121 0.000 2.882 25 T HA 0.252 4.602 4.350 0.000 0.000 0.287 25 T C 0.055 174.815 174.700 0.100 0.000 1.014 25 T CA -0.532 61.622 62.100 0.090 0.000 1.049 25 T CB 1.404 70.289 68.868 0.029 0.000 1.001 25 T HN 0.156 nan 8.240 nan 0.000 0.525 26 K N -0.009 120.445 120.400 0.089 0.000 2.166 26 K HA 0.503 4.823 4.320 0.000 0.000 0.245 26 K C -0.533 176.110 176.600 0.071 0.000 0.967 26 K CA -0.790 55.548 56.287 0.085 0.000 0.863 26 K CB 1.242 33.789 32.500 0.079 0.000 1.107 26 K HN 0.717 nan 8.250 nan 0.000 0.436 27 C N 3.404 122.746 119.300 0.070 0.000 2.463 27 C HA 0.178 4.638 4.460 0.000 0.000 0.380 27 C C 1.148 176.172 174.990 0.057 0.000 1.264 27 C CA -0.456 58.611 59.018 0.081 0.000 2.161 27 C CB -0.266 27.525 27.740 0.085 0.000 2.515 27 C HN 0.944 nan 8.230 nan 0.000 0.565 28 D N 1.905 122.348 120.400 0.072 0.000 2.212 28 D HA -0.110 4.530 4.640 0.000 0.000 0.197 28 D C 0.992 177.242 176.300 -0.082 0.000 1.004 28 D CA 1.769 55.770 54.000 0.002 0.000 0.864 28 D CB -0.415 40.393 40.800 0.013 0.000 1.027 28 D HN 0.599 nan 8.370 nan 0.000 0.455 29 S N -1.237 114.328 115.700 -0.226 0.000 2.790 29 S HA 0.434 4.904 4.470 0.000 0.000 0.202 29 S C 0.111 174.649 174.600 -0.103 0.000 1.383 29 S CA -0.491 57.602 58.200 -0.178 0.000 1.026 29 S CB -0.447 62.599 63.200 -0.256 0.000 1.253 29 S HN 0.426 nan 8.310 nan 0.000 0.489 30 C N 1.539 120.817 119.300 -0.038 0.000 5.864 30 C HA 0.293 4.753 4.460 0.000 0.000 0.293 30 C C 1.721 176.721 174.990 0.017 0.000 0.636 30 C CA 0.508 59.525 59.018 -0.002 0.000 2.369 30 C CB -0.814 26.937 27.740 0.017 0.000 1.869 30 C HN 1.214 nan 8.230 nan 0.000 0.328 31 G N 0.791 109.607 108.800 0.026 0.000 2.267 31 G HA2 -0.308 3.652 3.960 0.000 0.000 0.257 31 G HA3 -0.308 3.652 3.960 0.000 0.000 0.257 31 G C -0.014 174.919 174.900 0.055 0.000 0.998 31 G CA 1.108 46.231 45.100 0.039 0.000 0.620 31 G HN 1.037 nan 8.290 nan 0.000 0.529 32 Q N 1.636 121.469 119.800 0.055 0.000 2.317 32 Q HA 0.408 4.748 4.340 0.000 0.000 0.286 32 Q C 0.889 176.942 176.000 0.089 0.000 1.198 32 Q CA 0.233 56.076 55.803 0.068 0.000 0.973 32 Q CB 0.179 28.953 28.738 0.059 0.000 1.207 32 Q HN 0.578 nan 8.270 nan 0.000 0.416 33 V N 5.937 125.923 119.914 0.121 0.000 2.814 33 V HA -0.009 4.111 4.120 0.000 0.000 0.307 33 V C 0.481 176.680 176.094 0.174 0.000 1.089 33 V CA 0.553 62.962 62.300 0.182 0.000 1.212 33 V CB -0.122 31.855 31.823 0.257 0.000 0.912 33 V HN 0.687 nan 8.190 nan 0.000 0.497 34 L N 3.874 125.172 121.223 0.124 0.000 2.482 34 L HA 0.407 4.747 4.340 0.000 0.000 0.263 34 L C -1.040 175.644 176.870 -0.310 0.000 0.957 34 L CA -0.885 53.927 54.840 -0.046 0.000 0.836 34 L CB 1.988 44.018 42.059 -0.048 0.000 1.324 34 L HN 0.576 nan 8.230 nan 0.000 0.406 35 Y N 2.647 122.454 120.300 -0.822 0.000 2.465 35 Y HA 0.140 4.690 4.550 0.000 0.000 0.331 35 Y C 1.372 176.923 175.900 -0.583 0.000 1.102 35 Y CA -0.063 57.303 58.100 -1.224 0.000 1.358 35 Y CB 0.761 38.505 38.460 -1.194 0.000 1.213 35 Y HN 0.589 nan 8.280 nan 0.000 0.525 36 R N 4.098 124.156 120.500 -0.736 0.000 2.112 36 R HA -0.255 4.085 4.340 0.000 0.000 0.242 36 R C 1.987 177.896 176.300 -0.651 0.000 1.137 36 R CA 1.999 57.767 56.100 -0.553 0.000 0.944 36 R CB -0.492 29.572 30.300 -0.394 0.000 0.857 36 R HN 0.897 nan 8.270 nan 0.000 0.435 37 A N 0.701 122.852 122.820 -1.116 0.000 2.084 37 A HA -0.225 4.095 4.320 0.000 0.000 0.221 37 A C 1.840 179.164 177.584 -0.434 0.000 1.161 37 A CA 1.796 53.391 52.037 -0.736 0.000 0.653 37 A CB -0.423 18.090 19.000 -0.813 0.000 0.802 37 A HN 0.568 nan 8.150 nan 0.000 0.457 38 E N -0.698 119.246 120.200 -0.426 0.000 2.028 38 E HA -0.081 4.269 4.350 0.000 0.000 0.190 38 E C -0.027 176.470 176.600 -0.171 0.000 0.984 38 E CA 0.525 56.807 56.400 -0.197 0.000 0.800 38 E CB -0.220 29.399 29.700 -0.135 0.000 0.758 38 E HN 0.434 nan 8.360 nan 0.000 0.448 39 L N 1.806 122.913 121.223 -0.194 0.000 2.869 39 L HA -0.029 4.311 4.340 0.000 0.000 0.240 39 L C 0.902 177.684 176.870 -0.146 0.000 1.448 39 L CA 0.907 55.657 54.840 -0.149 0.000 1.158 39 L CB -0.478 41.497 42.059 -0.139 0.000 1.497 39 L HN 0.099 nan 8.230 nan 0.000 0.447 40 E N -0.215 119.904 120.200 -0.134 0.000 3.596 40 E HA 0.158 4.508 4.350 0.000 0.000 0.188 40 E C 1.600 178.148 176.600 -0.088 0.000 1.232 40 E CA 0.217 56.547 56.400 -0.116 0.000 1.460 40 E CB 0.173 29.793 29.700 -0.133 0.000 1.513 40 E HN 0.250 nan 8.360 nan 0.000 0.530 41 R N 0.685 121.138 120.500 -0.078 0.000 2.339 41 R HA 0.156 4.496 4.340 0.000 0.000 0.199 41 R C 1.040 177.307 176.300 -0.055 0.000 1.018 41 R CA 0.773 56.840 56.100 -0.056 0.000 1.036 41 R CB -0.280 29.994 30.300 -0.043 0.000 0.899 41 R HN 0.203 nan 8.270 nan 0.000 0.473 42 N N 0.577 119.233 118.700 -0.073 0.000 2.204 42 N HA 0.109 4.849 4.740 0.000 0.000 0.219 42 N C -0.752 174.694 175.510 -0.105 0.000 1.151 42 N CA -0.142 52.859 53.050 -0.082 0.000 0.867 42 N CB 0.431 38.866 38.487 -0.086 0.000 1.043 42 N HN 0.005 nan 8.380 nan 0.000 0.516 43 L N 2.310 123.478 121.223 -0.091 0.000 3.419 43 L HA -0.203 4.137 4.340 0.000 0.000 0.579 43 L C -0.177 176.620 176.870 -0.122 0.000 1.012 43 L CA 0.086 54.870 54.840 -0.093 0.000 1.160 43 L CB -0.599 41.416 42.059 -0.073 0.000 1.111 43 L HN 0.369 nan 8.230 nan 0.000 0.659 44 E N -0.465 119.670 120.200 -0.110 0.000 2.116 44 E HA -0.225 4.125 4.350 0.000 0.000 0.209 44 E C -0.106 176.397 176.600 -0.161 0.000 1.364 44 E CA 0.819 57.153 56.400 -0.111 0.000 0.708 44 E CB -1.010 28.643 29.700 -0.079 0.000 1.090 44 E HN 0.390 nan 8.360 nan 0.000 0.340 45 V N 0.164 119.964 119.914 -0.190 0.000 2.656 45 V HA 0.156 4.276 4.120 0.000 0.000 0.307 45 V C 0.521 176.520 176.094 -0.158 0.000 1.051 45 V CA -1.024 61.116 62.300 -0.267 0.000 0.893 45 V CB 2.259 33.824 31.823 -0.430 0.000 0.999 45 V HN 0.482 nan 8.190 nan 0.000 0.426 46 C N 8.475 127.710 119.300 -0.109 0.000 2.638 46 C HA 0.202 4.662 4.460 0.000 0.000 0.410 46 C C -0.216 174.758 174.990 -0.027 0.000 1.404 46 C CA -0.645 58.363 59.018 -0.017 0.000 1.651 46 C CB 0.163 27.950 27.740 0.078 0.000 2.495 46 C HN 0.821 nan 8.230 nan 0.000 0.606 47 P HA -0.037 nan 4.420 nan 0.000 0.231 47 P C 0.930 178.235 177.300 0.008 0.000 1.168 47 P CA 1.187 64.278 63.100 -0.015 0.000 0.779 47 P CB 0.072 31.762 31.700 -0.017 0.000 0.844 48 K N 0.114 120.527 120.400 0.022 0.000 2.354 48 K HA 0.056 4.376 4.320 0.000 0.000 0.194 48 K C 1.325 177.950 176.600 0.041 0.000 1.045 48 K CA 0.780 57.086 56.287 0.032 0.000 1.026 48 K CB 0.206 32.728 32.500 0.036 0.000 0.866 48 K HN 0.188 nan 8.250 nan 0.000 0.530 49 C N -1.614 117.719 119.300 0.055 0.000 3.559 49 C HA 0.360 4.820 4.460 0.000 0.000 0.314 49 C C 0.649 175.699 174.990 0.099 0.000 1.419 49 C CA -0.044 59.020 59.018 0.076 0.000 1.775 49 C CB 0.280 28.074 27.740 0.090 0.000 2.430 49 C HN 0.573 nan 8.230 nan 0.000 0.686 50 D N 0.611 121.052 120.400 0.067 0.000 3.006 50 D HA -0.280 4.360 4.640 0.000 0.000 0.208 50 D C 0.091 176.449 176.300 0.097 0.000 1.116 50 D CA 1.780 55.810 54.000 0.050 0.000 0.998 50 D CB -2.168 38.681 40.800 0.081 0.000 1.124 50 D HN 0.939 nan 8.370 nan 0.000 0.413 51 H N 1.196 120.300 119.070 0.056 0.000 3.107 51 H HA 0.118 4.674 4.556 0.000 0.000 0.301 51 H C 0.087 175.462 175.328 0.077 0.000 0.981 51 H CA 0.592 56.700 56.048 0.099 0.000 1.443 51 H CB 0.125 29.923 29.762 0.060 0.000 1.479 51 H HN 0.243 nan 8.280 nan 0.000 0.564 52 H N 5.929 124.702 119.070 -0.495 0.000 2.683 52 H HA 0.176 4.732 4.556 -0.000 0.000 0.339 52 H C 0.190 175.085 175.328 -0.720 0.000 1.081 52 H CA 0.056 55.842 56.048 -0.437 0.000 1.432 52 H CB 0.778 30.424 29.762 -0.193 0.000 1.462 52 H HN 0.601 nan 8.280 nan 0.000 0.557 53 M N 1.040 120.449 119.600 -0.317 0.000 2.819 53 M HA 0.310 4.790 4.480 0.000 0.000 0.300 53 M C 0.105 176.390 176.300 -0.025 0.000 1.237 53 M CA -1.248 53.951 55.300 -0.169 0.000 0.813 53 M CB 1.353 33.902 32.600 -0.085 0.000 1.755 53 M HN 0.295 nan 8.290 nan 0.000 0.484 54 R N 1.951 122.478 120.500 0.045 0.000 2.485 54 R HA 0.078 4.418 4.340 0.000 0.000 0.304 54 R C -1.210 175.115 176.300 0.042 0.000 0.934 54 R CA 0.901 57.049 56.100 0.080 0.000 1.102 54 R CB -0.020 30.350 30.300 0.117 0.000 0.906 54 R HN 0.522 nan 8.270 nan 0.000 0.407 55 M N 5.014 124.641 119.600 0.044 0.000 2.053 55 M HA 0.126 4.606 4.480 0.000 0.000 0.297 55 M C -0.565 175.747 176.300 0.020 0.000 0.921 55 M CA -0.502 54.804 55.300 0.009 0.000 0.918 55 M CB 1.540 34.127 32.600 -0.022 0.000 1.499 55 M HN 0.814 nan 8.290 nan 0.000 0.422 56 T N 2.606 117.171 114.554 0.019 0.000 2.897 56 T HA 0.011 4.361 4.350 0.000 0.000 0.304 56 T C 1.175 175.881 174.700 0.010 0.000 1.051 56 T CA 0.987 63.102 62.100 0.024 0.000 1.132 56 T CB 0.524 69.398 68.868 0.010 0.000 1.066 56 T HN 0.775 nan 8.240 nan 0.000 0.518 57 A N 4.365 127.207 122.820 0.037 0.000 1.902 57 A HA -0.036 4.284 4.320 0.000 0.000 0.217 57 A C 2.527 180.092 177.584 -0.033 0.000 1.181 57 A CA 1.853 53.910 52.037 0.033 0.000 0.623 57 A CB -0.644 18.403 19.000 0.079 0.000 0.818 57 A HN 0.971 nan 8.150 nan 0.000 0.443 58 R N -0.556 119.915 120.500 -0.048 0.000 2.115 58 R HA -0.096 4.244 4.340 0.000 0.000 0.226 58 R C 1.792 177.987 176.300 -0.175 0.000 1.100 58 R CA 1.464 57.487 56.100 -0.127 0.000 0.980 58 R CB -0.234 30.014 30.300 -0.087 0.000 0.875 58 R HN 0.566 nan 8.270 nan 0.000 0.445 59 N N 0.351 119.023 118.700 -0.046 0.000 2.080 59 N HA -0.171 4.569 4.740 0.000 0.000 0.189 59 N C 1.608 177.098 175.510 -0.032 0.000 1.036 59 N CA 1.367 54.435 53.050 0.029 0.000 0.846 59 N CB -0.210 38.288 38.487 0.018 0.000 1.015 59 N HN 0.105 nan 8.380 nan 0.000 0.423 60 R N 1.097 121.529 120.500 -0.113 0.000 2.122 60 R HA -0.093 4.247 4.340 0.000 0.000 0.236 60 R C 1.917 178.093 176.300 -0.207 0.000 1.129 60 R CA 1.440 57.400 56.100 -0.233 0.000 0.925 60 R CB -0.899 29.174 30.300 -0.379 0.000 0.850 60 R HN 0.191 nan 8.270 nan 0.000 0.431 61 L N -0.130 120.983 121.223 -0.184 0.000 2.103 61 L HA -0.336 4.004 4.340 0.000 0.000 0.215 61 L C 2.618 179.442 176.870 -0.077 0.000 1.080 61 L CA 1.598 56.364 54.840 -0.123 0.000 0.764 61 L CB -0.694 41.276 42.059 -0.149 0.000 0.890 61 L HN 0.456 nan 8.230 nan 0.000 0.435 62 H N -0.487 118.551 119.070 -0.054 0.000 2.284 62 H HA -0.071 4.485 4.556 -0.000 0.000 0.304 62 H C 2.521 177.817 175.328 -0.054 0.000 1.069 62 H CA 1.675 57.695 56.048 -0.048 0.000 1.327 62 H CB -0.557 29.175 29.762 -0.049 0.000 1.387 62 H HN 0.377 nan 8.280 nan 0.000 0.498 63 S N 0.625 116.369 115.700 0.073 0.000 2.520 63 S HA -0.111 4.359 4.470 0.000 0.000 0.249 63 S C 1.958 176.563 174.600 0.009 0.000 0.983 63 S CA 1.147 59.352 58.200 0.008 0.000 0.958 63 S CB -0.279 62.902 63.200 -0.032 0.000 0.750 63 S HN 0.207 nan 8.310 nan 0.000 0.527 64 L N 0.602 121.836 121.223 0.019 0.000 2.630 64 L HA 0.499 4.839 4.340 0.000 0.000 0.180 64 L C 0.397 177.299 176.870 0.055 0.000 1.221 64 L CA 0.332 55.212 54.840 0.068 0.000 0.853 64 L CB -0.780 41.354 42.059 0.126 0.000 1.172 64 L HN 0.237 nan 8.230 nan 0.000 0.508 65 L N 1.823 123.079 121.223 0.055 0.000 2.536 65 L HA -0.064 4.276 4.340 0.000 0.000 0.294 65 L C 0.834 177.702 176.870 -0.004 0.000 1.257 65 L CA -0.110 54.751 54.840 0.035 0.000 0.850 65 L CB -0.326 41.759 42.059 0.043 0.000 1.105 65 L HN 0.406 nan 8.230 nan 0.000 0.517 66 D N 1.241 121.615 120.400 -0.044 0.000 1.864 66 D HA -0.026 4.614 4.640 0.000 0.000 0.255 66 D C 0.115 176.382 176.300 -0.054 0.000 1.119 66 D CA 0.450 54.394 54.000 -0.095 0.000 0.941 66 D CB 0.263 40.999 40.800 -0.107 0.000 1.300 66 D HN 0.422 nan 8.370 nan 0.000 0.485 67 E N -0.636 119.527 120.200 -0.060 0.000 2.151 67 E HA 0.412 4.762 4.350 0.000 0.000 0.275 67 E C 0.839 177.422 176.600 -0.028 0.000 0.936 67 E CA -0.264 56.107 56.400 -0.047 0.000 0.777 67 E CB 1.424 31.088 29.700 -0.060 0.000 1.108 67 E HN 0.621 nan 8.360 nan 0.000 0.401 68 G N 3.188 111.978 108.800 -0.016 0.000 2.609 68 G HA2 -0.450 3.510 3.960 0.000 0.000 0.235 68 G HA3 -0.450 3.510 3.960 0.000 0.000 0.235 68 G C 1.345 176.252 174.900 0.010 0.000 1.177 68 G CA 1.136 46.234 45.100 -0.004 0.000 0.707 68 G HN 0.622 nan 8.290 nan 0.000 0.513 69 S N 0.633 116.337 115.700 0.005 0.000 2.423 69 S HA 0.032 4.502 4.470 0.000 0.000 0.238 69 S C 1.266 175.876 174.600 0.017 0.000 1.028 69 S CA 1.428 59.633 58.200 0.008 0.000 1.000 69 S CB -0.349 62.852 63.200 0.002 0.000 0.797 69 S HN 0.940 nan 8.310 nan 0.000 0.487 70 L N 2.414 123.658 121.223 0.036 0.000 2.660 70 L HA 0.112 4.452 4.340 0.000 0.000 0.272 70 L C -0.489 176.393 176.870 0.019 0.000 1.194 70 L CA 0.432 55.293 54.840 0.036 0.000 0.945 70 L CB 0.136 42.242 42.059 0.079 0.000 1.212 70 L HN 0.130 nan 8.230 nan 0.000 0.490 71 V N 3.669 123.585 119.914 0.003 0.000 2.419 71 V HA 0.233 4.353 4.120 0.000 0.000 0.287 71 V C 0.137 176.222 176.094 -0.015 0.000 1.017 71 V CA -0.899 61.399 62.300 -0.003 0.000 0.844 71 V CB 1.406 33.226 31.823 -0.005 0.000 1.011 71 V HN 0.705 nan 8.190 nan 0.000 0.429 72 E N 4.437 124.626 120.200 -0.017 0.000 2.392 72 E HA 0.435 4.785 4.350 0.000 0.000 0.264 72 E C -1.098 175.487 176.600 -0.025 0.000 1.024 72 E CA -0.162 56.222 56.400 -0.026 0.000 0.903 72 E CB 0.777 30.462 29.700 -0.026 0.000 0.963 72 E HN 0.591 nan 8.360 nan 0.000 0.432 73 L N 2.544 123.748 121.223 -0.031 0.000 2.319 73 L HA 0.482 4.822 4.340 0.000 0.000 0.267 73 L C 1.057 177.908 176.870 -0.032 0.000 1.011 73 L CA -0.548 54.272 54.840 -0.034 0.000 0.818 73 L CB 1.688 43.720 42.059 -0.046 0.000 1.316 73 L HN 0.913 nan 8.230 nan 0.000 0.432 74 G N 0.577 109.360 108.800 -0.029 0.000 2.296 74 G HA2 -0.337 3.623 3.960 0.000 0.000 0.282 74 G HA3 -0.337 3.623 3.960 0.000 0.000 0.282 74 G C 0.921 175.812 174.900 -0.016 0.000 1.014 74 G CA 0.849 45.935 45.100 -0.023 0.000 0.812 74 G HN 0.788 nan 8.290 nan 0.000 0.508 75 S N -0.055 115.636 115.700 -0.014 0.000 2.453 75 S HA -0.014 4.456 4.470 0.000 0.000 0.231 75 S C 1.497 176.094 174.600 -0.005 0.000 1.005 75 S CA 1.154 59.349 58.200 -0.010 0.000 0.949 75 S CB 0.048 63.241 63.200 -0.011 0.000 0.774 75 S HN 0.795 nan 8.310 nan 0.000 0.510 76 E N 2.040 122.237 120.200 -0.006 0.000 2.424 76 E HA 0.238 4.588 4.350 0.000 0.000 0.237 76 E C -0.534 176.066 176.600 -0.001 0.000 1.381 76 E CA -0.191 56.207 56.400 -0.003 0.000 1.587 76 E CB -0.682 29.015 29.700 -0.004 0.000 1.398 76 E HN 0.536 nan 8.360 nan 0.000 0.439 77 L N 1.640 122.864 121.223 0.002 0.000 2.441 77 L HA 0.384 4.724 4.340 0.000 0.000 0.270 77 L C -0.356 176.522 176.870 0.013 0.000 0.973 77 L CA -0.539 54.304 54.840 0.005 0.000 0.842 77 L CB 1.618 43.677 42.059 0.001 0.000 1.239 77 L HN 0.161 nan 8.230 nan 0.000 0.406 78 E N 3.586 123.796 120.200 0.017 0.000 2.317 78 E HA 0.645 4.995 4.350 0.000 0.000 0.270 78 E C -2.757 173.859 176.600 0.027 0.000 0.885 78 E CA -1.810 54.606 56.400 0.027 0.000 0.760 78 E CB 2.334 32.048 29.700 0.023 0.000 1.227 78 E HN 0.209 nan 8.360 nan 0.000 0.434 79 P HA 0.097 nan 4.420 nan 0.000 0.327 79 P C -1.022 176.295 177.300 0.030 0.000 1.342 79 P CA -0.146 62.972 63.100 0.031 0.000 0.761 79 P CB 0.237 31.964 31.700 0.044 0.000 1.675 80 K N -2.439 117.979 120.400 0.031 0.000 3.042 80 K HA 0.116 4.436 4.320 0.000 0.000 0.351 80 K C -1.715 174.906 176.600 0.035 0.000 1.227 80 K CA -0.733 55.573 56.287 0.032 0.000 0.969 80 K CB -0.521 31.995 32.500 0.026 0.000 1.306 80 K HN 0.302 nan 8.250 nan 0.000 0.407 81 D N 2.948 123.373 120.400 0.043 0.000 2.316 81 D HA 0.226 4.866 4.640 0.000 0.000 0.245 81 D C 0.205 176.538 176.300 0.054 0.000 1.171 81 D CA -0.337 53.697 54.000 0.057 0.000 0.856 81 D CB 1.593 42.435 40.800 0.071 0.000 1.090 81 D HN 0.405 nan 8.370 nan 0.000 0.476 82 V N 4.422 124.370 119.914 0.058 0.000 3.483 82 V HA 0.089 4.209 4.120 0.000 0.000 0.301 82 V C 1.450 177.575 176.094 0.052 0.000 1.389 82 V CA 0.063 62.392 62.300 0.047 0.000 1.101 82 V CB -0.193 31.653 31.823 0.038 0.000 0.971 82 V HN 0.585 nan 8.190 nan 0.000 0.434 83 L N -0.722 120.547 121.223 0.077 0.000 2.993 83 L HA 0.390 4.730 4.340 0.000 0.000 0.264 83 L C 0.810 177.712 176.870 0.052 0.000 1.154 83 L CA -0.111 54.770 54.840 0.069 0.000 0.972 83 L CB 0.343 42.471 42.059 0.115 0.000 1.373 83 L HN 0.242 nan 8.230 nan 0.000 0.564 84 K N 1.448 121.896 120.400 0.080 0.000 4.361 84 K HA -0.222 4.098 4.320 0.000 0.000 0.294 84 K C -0.537 176.107 176.600 0.073 0.000 0.970 84 K CA -0.046 56.281 56.287 0.067 0.000 0.913 84 K CB -0.873 31.641 32.500 0.023 0.000 1.583 84 K HN 0.059 nan 8.250 nan 0.000 0.438 85 F N 1.655 121.611 119.950 0.009 0.000 2.348 85 F HA 0.362 4.889 4.527 -0.000 0.000 0.308 85 F C 1.001 176.806 175.800 0.009 0.000 1.175 85 F CA -0.236 57.769 58.000 0.008 0.000 1.080 85 F CB 0.579 39.584 39.000 0.009 0.000 1.341 85 F HN 0.370 nan 8.300 nan 0.000 0.518 86 R N 1.853 122.623 120.500 0.450 0.000 2.370 86 R HA 0.252 4.592 4.340 0.000 0.000 0.309 86 R C -0.390 176.035 176.300 0.207 0.000 1.059 86 R CA 0.306 56.554 56.100 0.247 0.000 0.981 86 R CB 0.298 30.727 30.300 0.216 0.000 0.972 86 R HN 0.804 nan 8.270 nan 0.000 0.437 87 D N 1.417 121.889 120.400 0.120 0.000 4.173 87 D HA -0.440 4.200 4.640 0.000 0.000 0.206 87 D C 1.058 177.404 176.300 0.078 0.000 1.143 87 D CA 3.448 57.495 54.000 0.079 0.000 2.351 87 D CB -1.342 39.495 40.800 0.061 0.000 1.180 87 D HN 0.803 nan 8.370 nan 0.000 0.409 88 S N 0.346 116.094 115.700 0.080 0.000 4.135 88 S HA -0.518 3.952 4.470 0.000 0.000 0.538 88 S C 1.514 176.142 174.600 0.046 0.000 1.060 88 S CA 2.927 61.159 58.200 0.055 0.000 3.492 88 S CB -1.418 61.858 63.200 0.126 0.000 2.226 88 S HN 0.633 nan 8.310 nan 0.000 0.457 89 K N 1.829 122.263 120.400 0.056 0.000 2.242 89 K HA -0.137 4.183 4.320 0.000 0.000 0.206 89 K C 2.303 178.924 176.600 0.035 0.000 1.045 89 K CA 1.973 58.287 56.287 0.045 0.000 0.930 89 K CB -0.334 32.191 32.500 0.042 0.000 0.726 89 K HN 0.647 nan 8.250 nan 0.000 0.462 90 K N -1.138 119.282 120.400 0.033 0.000 2.242 90 K HA -0.062 4.258 4.320 0.000 0.000 0.200 90 K C 2.495 179.107 176.600 0.020 0.000 1.050 90 K CA 1.001 57.302 56.287 0.023 0.000 0.981 90 K CB 0.001 32.514 32.500 0.022 0.000 0.795 90 K HN 0.314 nan 8.250 nan 0.000 0.477 91 Y N 2.283 122.598 120.300 0.027 0.000 2.439 91 Y HA 0.018 4.568 4.550 0.000 0.000 0.292 91 Y C 1.418 177.354 175.900 0.059 0.000 1.130 91 Y CA 0.751 58.868 58.100 0.028 0.000 1.254 91 Y CB -0.396 38.072 38.460 0.014 0.000 1.000 91 Y HN 0.036 nan 8.280 nan 0.000 0.554 100 K N 0.621 120.927 120.400 -0.155 0.000 2.334 100 K HA 0.119 4.439 4.320 0.000 0.000 0.195 100 K C 0.694 177.233 176.600 -0.102 0.000 1.045 100 K CA 0.572 56.797 56.287 -0.104 0.000 1.004 100 K CB 0.539 32.995 32.500 -0.074 0.000 0.837 100 K HN 0.108 nan 8.250 nan 0.000 0.510 101 E N 0.326 120.448 120.200 -0.129 0.000 2.465 101 E HA -0.001 4.349 4.350 0.000 0.000 0.195 101 E C 0.655 177.181 176.600 -0.124 0.000 1.028 101 E CA 0.538 56.874 56.400 -0.106 0.000 0.899 101 E CB 0.739 30.383 29.700 -0.093 0.000 1.032 101 E HN 0.285 nan 8.360 nan 0.000 0.468 102 T N -5.150 109.305 114.554 -0.165 0.000 3.177 102 T HA 0.140 4.490 4.350 0.000 0.000 0.267 102 T C 1.417 176.036 174.700 -0.136 0.000 0.858 102 T CA 0.255 62.260 62.100 -0.158 0.000 0.846 102 T CB 0.344 69.058 68.868 -0.255 0.000 1.256 102 T HN 0.111 nan 8.240 nan 0.000 0.601 103 G N 1.939 110.651 108.800 -0.146 0.000 2.395 103 G HA2 -0.145 3.815 3.960 0.000 0.000 0.300 103 G HA3 -0.145 3.815 3.960 0.000 0.000 0.300 103 G C -0.348 174.494 174.900 -0.096 0.000 0.998 103 G CA 0.639 45.676 45.100 -0.105 0.000 1.046 103 G HN 0.707 nan 8.290 nan 0.000 0.513 104 E N -1.636 118.478 120.200 -0.143 0.000 2.408 104 E HA 0.451 4.801 4.350 0.000 0.000 0.275 104 E C 0.813 177.377 176.600 -0.059 0.000 0.935 104 E CA -1.020 55.331 56.400 -0.080 0.000 0.775 104 E CB 1.373 31.050 29.700 -0.038 0.000 1.277 104 E HN 0.026 nan 8.360 nan 0.000 0.455 105 K N 0.407 120.835 120.400 0.046 0.000 1.975 105 K HA 0.029 4.349 4.320 0.000 0.000 0.210 105 K C 0.158 176.978 176.600 0.367 0.000 1.041 105 K CA 1.308 57.665 56.287 0.116 0.000 0.942 105 K CB 0.049 32.590 32.500 0.069 0.000 0.729 105 K HN 0.304 nan 8.250 nan 0.000 0.439 106 D N -3.369 117.229 120.400 0.330 0.000 2.581 106 D HA 0.436 5.076 4.640 0.000 0.000 0.232 106 D C -0.045 176.316 176.300 0.102 0.000 1.143 106 D CA 0.093 54.241 54.000 0.246 0.000 0.881 106 D CB 1.737 42.508 40.800 -0.048 0.000 1.500 106 D HN 0.059 nan 8.370 nan 0.000 0.458 107 A N 1.126 123.784 122.820 -0.269 0.000 2.067 107 A HA -0.145 4.175 4.320 0.000 0.000 0.224 107 A C 0.933 178.327 177.584 -0.317 0.000 1.172 107 A CA 1.367 53.275 52.037 -0.216 0.000 0.662 107 A CB -0.506 18.244 19.000 -0.416 0.000 0.814 107 A HN 0.446 nan 8.150 nan 0.000 0.468 108 L N -0.856 120.135 121.223 -0.388 0.000 2.344 108 L HA 0.602 4.942 4.340 0.000 0.000 0.272 108 L C -0.767 176.051 176.870 -0.086 0.000 1.035 108 L CA -0.410 54.237 54.840 -0.321 0.000 0.807 108 L CB 2.190 44.053 42.059 -0.327 0.000 1.237 108 L HN -0.047 nan 8.230 nan 0.000 0.442 109 V N 4.868 124.773 119.914 -0.015 0.000 2.445 109 V HA 0.365 4.485 4.120 0.000 0.000 0.283 109 V C -0.281 175.814 176.094 0.001 0.000 1.014 109 V CA -0.710 61.588 62.300 -0.003 0.000 0.852 109 V CB 1.416 33.240 31.823 0.002 0.000 1.021 109 V HN 0.548 nan 8.190 nan 0.000 0.435 110 V N 5.293 125.193 119.914 -0.025 0.000 2.785 110 V HA 0.634 4.754 4.120 0.000 0.000 0.300 110 V C -0.008 176.063 176.094 -0.038 0.000 1.062 110 V CA -0.278 61.997 62.300 -0.041 0.000 1.029 110 V CB 1.659 33.435 31.823 -0.079 0.000 1.024 110 V HN 0.873 nan 8.190 nan 0.000 0.477 111 M N 4.225 123.804 119.600 -0.035 0.000 2.274 111 M HA 0.364 4.844 4.480 0.000 0.000 0.272 111 M C -0.799 175.487 176.300 -0.023 0.000 1.053 111 M CA -0.239 55.040 55.300 -0.034 0.000 0.978 111 M CB 1.494 34.066 32.600 -0.046 0.000 1.836 111 M HN 0.639 nan 8.290 nan 0.000 0.484 112 K N 2.207 122.594 120.400 -0.023 0.000 2.140 112 K HA 0.849 5.169 4.320 0.000 0.000 0.237 112 K C 0.204 176.803 176.600 -0.002 0.000 1.045 112 K CA 0.565 56.842 56.287 -0.015 0.000 0.896 112 K CB 0.706 33.196 32.500 -0.018 0.000 1.122 112 K HN 0.910 nan 8.250 nan 0.000 0.503 113 G N -0.738 108.065 108.800 0.004 0.000 2.441 113 G HA2 0.146 4.106 3.960 0.000 0.000 0.222 113 G HA3 0.146 4.106 3.960 0.000 0.000 0.222 113 G C -1.306 173.603 174.900 0.016 0.000 1.254 113 G CA -0.135 44.972 45.100 0.011 0.000 0.959 113 G HN 0.803 nan 8.290 nan 0.000 0.474 114 T N -2.089 112.476 114.554 0.019 0.000 2.853 114 T HA 0.713 5.063 4.350 0.000 0.000 0.311 114 T C -1.310 173.406 174.700 0.026 0.000 1.307 114 T CA -0.643 61.471 62.100 0.023 0.000 1.019 114 T CB 2.028 70.903 68.868 0.012 0.000 1.264 114 T HN 0.987 nan 8.240 nan 0.000 0.497 115 L N 2.682 123.940 121.223 0.058 0.000 2.406 115 L HA 0.438 4.778 4.340 0.000 0.000 0.270 115 L C -0.982 176.001 176.870 0.189 0.000 0.982 115 L CA -0.965 53.938 54.840 0.105 0.000 0.843 115 L CB 0.848 43.013 42.059 0.178 0.000 1.225 115 L HN 0.965 nan 8.230 nan 0.000 0.412 116 Y N 2.843 123.157 120.300 0.022 0.000 3.305 116 Y HA -0.274 4.276 4.550 -0.000 0.000 0.212 116 Y C 1.412 177.320 175.900 0.014 0.000 1.248 116 Y CA 1.226 59.336 58.100 0.017 0.000 1.359 116 Y CB -1.479 36.991 38.460 0.016 0.000 1.407 116 Y HN 0.915 nan 8.280 nan 0.000 0.572 117 G N -0.679 108.158 108.800 0.061 0.000 2.162 117 G HA2 -0.376 3.584 3.960 0.000 0.000 0.260 117 G HA3 -0.376 3.584 3.960 0.000 0.000 0.260 117 G C 0.250 175.184 174.900 0.057 0.000 0.976 117 G CA 0.168 45.298 45.100 0.050 0.000 0.655 117 G HN 0.573 nan 8.290 nan 0.000 0.533 118 M N 2.338 121.984 119.600 0.076 0.000 2.180 118 M HA 0.480 4.960 4.480 0.000 0.000 0.350 118 M C -2.188 174.141 176.300 0.048 0.000 1.125 118 M CA -2.432 52.906 55.300 0.064 0.000 1.031 118 M CB 1.671 34.319 32.600 0.081 0.000 1.623 118 M HN -0.020 nan 8.290 nan 0.000 0.451 119 P HA 0.133 nan 4.420 nan 0.000 0.271 119 P C -1.340 175.976 177.300 0.026 0.000 1.226 119 P CA -0.086 63.028 63.100 0.024 0.000 0.765 119 P CB 1.044 32.754 31.700 0.015 0.000 0.835 120 V N 4.954 124.884 119.914 0.026 0.000 2.852 120 V HA 0.152 4.272 4.120 0.000 0.000 0.300 120 V C -0.400 175.708 176.094 0.022 0.000 1.205 120 V CA -0.757 61.560 62.300 0.029 0.000 0.940 120 V CB 2.649 34.501 31.823 0.048 0.000 1.047 120 V HN 0.221 nan 8.190 nan 0.000 0.429 121 V N 5.021 124.939 119.914 0.006 0.000 2.834 121 V HA 0.924 5.044 4.120 0.000 0.000 0.301 121 V C 0.632 176.733 176.094 0.012 0.000 1.066 121 V CA 0.522 62.816 62.300 -0.011 0.000 1.052 121 V CB 1.349 33.139 31.823 -0.055 0.000 1.021 121 V HN 1.246 nan 8.190 nan 0.000 0.480 122 A N 2.058 124.888 122.820 0.016 0.000 2.564 122 A HA 1.055 5.375 4.320 0.000 0.000 0.288 122 A C -0.699 176.919 177.584 0.057 0.000 1.164 122 A CA -0.275 51.808 52.037 0.078 0.000 0.712 122 A CB 2.010 21.096 19.000 0.143 0.000 1.303 122 A HN 2.008 nan 8.150 nan 0.000 0.418 123 A N -0.959 121.954 122.820 0.154 0.000 2.573 123 A HA 0.847 5.167 4.320 0.000 0.000 0.299 123 A C -0.749 177.032 177.584 0.328 0.000 1.060 123 A CA 0.300 52.426 52.037 0.149 0.000 0.736 123 A CB 0.504 19.518 19.000 0.024 0.000 1.280 123 A HN 2.620 nan 8.150 nan 0.000 0.401 124 A N 1.188 124.189 122.820 0.301 0.000 2.520 124 A HA 0.811 5.131 4.320 0.000 0.000 0.298 124 A C -1.282 176.539 177.584 0.396 0.000 1.051 124 A CA -0.500 51.785 52.037 0.413 0.000 0.690 124 A CB 0.691 19.863 19.000 0.287 0.000 1.281 124 A HN 1.050 nan 8.150 nan 0.000 0.402 125 F N 0.596 120.683 119.950 0.228 0.000 2.389 125 F HA 0.471 4.998 4.527 0.000 0.000 0.337 125 F C 0.946 176.862 175.800 0.193 0.000 1.112 125 F CA 0.222 58.347 58.000 0.208 0.000 1.192 125 F CB 1.433 40.568 39.000 0.226 0.000 1.185 125 F HN 0.657 nan 8.300 nan 0.000 0.552 126 E N 2.791 123.167 120.200 0.294 0.000 2.167 126 E HA 0.130 4.480 4.350 0.000 0.000 0.247 126 E C 0.464 177.251 176.600 0.312 0.000 0.961 126 E CA -0.177 56.376 56.400 0.255 0.000 0.797 126 E CB -0.355 29.463 29.700 0.197 0.000 1.182 126 E HN 0.440 nan 8.360 nan 0.000 0.437 127 F N 3.265 123.336 119.950 0.201 0.000 2.529 127 F HA -0.076 4.451 4.527 -0.000 0.000 0.297 127 F C 1.504 177.393 175.800 0.148 0.000 1.114 127 F CA 1.223 59.328 58.000 0.176 0.000 1.467 127 F CB 0.028 39.111 39.000 0.138 0.000 1.096 127 F HN 0.543 nan 8.300 nan 0.000 0.586 128 A N -0.355 122.473 122.820 0.014 0.000 2.016 128 A HA -0.087 4.233 4.320 0.000 0.000 0.217 128 A C 1.451 179.021 177.584 -0.023 0.000 1.162 128 A CA 0.092 52.083 52.037 -0.077 0.000 0.662 128 A CB -1.101 17.900 19.000 0.002 0.000 0.812 128 A HN 0.407 nan 8.150 nan 0.000 0.450 129 F N 1.145 121.027 119.950 -0.114 0.000 2.679 129 F HA 0.254 4.781 4.527 -0.000 0.000 0.351 129 F C 0.686 176.420 175.800 -0.110 0.000 1.279 129 F CA -0.240 57.705 58.000 -0.092 0.000 1.227 129 F CB -0.478 38.489 39.000 -0.055 0.000 1.623 129 F HN 0.315 nan 8.300 nan 0.000 0.666 130 M N 2.019 121.719 119.600 0.167 0.000 2.896 130 M HA -0.294 4.186 4.480 0.000 0.000 0.178 130 M C 1.019 177.254 176.300 -0.108 0.000 0.649 130 M CA 1.380 56.688 55.300 0.012 0.000 0.680 130 M CB -1.882 30.726 32.600 0.013 0.000 2.457 130 M HN 0.665 nan 8.290 nan 0.000 0.277 131 G N -1.302 107.391 108.800 -0.179 0.000 2.240 131 G HA2 0.352 4.312 3.960 0.000 0.000 0.181 131 G HA3 0.352 4.312 3.960 0.000 0.000 0.181 131 G C 0.609 175.672 174.900 0.272 0.000 1.028 131 G CA 0.288 45.303 45.100 -0.141 0.000 0.760 131 G HN 1.536 nan 8.290 nan 0.000 0.508 132 G N 0.048 108.967 108.800 0.198 0.000 2.203 132 G HA2 0.036 3.996 3.960 0.000 0.000 0.263 132 G HA3 0.036 3.996 3.960 0.000 0.000 0.263 132 G C 0.780 175.872 174.900 0.320 0.000 1.012 132 G CA 1.134 46.457 45.100 0.372 0.000 0.749 132 G HN 2.285 nan 8.290 nan 0.000 0.512 133 S N -0.924 114.827 115.700 0.085 0.000 2.563 133 S HA 0.364 4.834 4.470 0.000 0.000 0.294 133 S C 0.596 175.209 174.600 0.021 0.000 1.279 133 S CA 0.299 58.525 58.200 0.043 0.000 1.069 133 S CB 1.218 64.378 63.200 -0.066 0.000 0.828 133 S HN 0.771 nan 8.310 nan 0.000 0.497 134 M N 3.774 123.443 119.600 0.115 0.000 2.185 134 M HA 0.525 5.005 4.480 0.000 0.000 0.357 134 M C 0.145 176.453 176.300 0.014 0.000 1.260 134 M CA 0.387 55.754 55.300 0.112 0.000 1.124 134 M CB 0.254 32.980 32.600 0.211 0.000 1.600 134 M HN 0.992 nan 8.290 nan 0.000 0.467 135 G N 2.328 111.113 108.800 -0.025 0.000 2.524 135 G HA2 0.379 4.339 3.960 0.000 0.000 0.306 135 G HA3 0.379 4.339 3.960 0.000 0.000 0.306 135 G C -0.255 174.623 174.900 -0.036 0.000 1.420 135 G CA -0.035 45.044 45.100 -0.034 0.000 1.086 135 G HN 0.813 nan 8.290 nan 0.000 0.591 136 S N -0.032 115.663 115.700 -0.007 0.000 3.981 136 S HA -0.355 4.115 4.470 0.000 0.000 0.531 136 S C 2.414 177.011 174.600 -0.005 0.000 1.192 136 S CA 2.681 60.881 58.200 -0.001 0.000 3.534 136 S CB -1.262 61.936 63.200 -0.002 0.000 2.071 136 S HN 1.325 nan 8.310 nan 0.000 0.464 137 V N 1.748 121.648 119.914 -0.024 0.000 2.261 137 V HA -0.191 3.929 4.120 0.000 0.000 0.246 137 V C 2.231 178.306 176.094 -0.031 0.000 1.047 137 V CA 2.252 64.538 62.300 -0.024 0.000 1.015 137 V CB -0.933 30.871 31.823 -0.031 0.000 0.642 137 V HN 0.524 nan 8.190 nan 0.000 0.446 138 V N 1.204 121.077 119.914 -0.068 0.000 2.278 138 V HA -0.277 3.843 4.120 0.000 0.000 0.251 138 V C 2.616 178.732 176.094 0.037 0.000 1.062 138 V CA 2.480 64.732 62.300 -0.080 0.000 1.038 138 V CB -1.542 30.209 31.823 -0.119 0.000 0.646 138 V HN 0.629 nan 8.190 nan 0.000 0.447 139 G N -0.973 107.860 108.800 0.056 0.000 2.394 139 G HA2 -0.113 3.847 3.960 0.000 0.000 0.215 139 G HA3 -0.113 3.847 3.960 0.000 0.000 0.215 139 G C 1.769 176.719 174.900 0.085 0.000 1.165 139 G CA 0.993 46.143 45.100 0.083 0.000 0.784 139 G HN 0.620 nan 8.290 nan 0.000 0.535 140 A N 1.082 123.930 122.820 0.047 0.000 1.851 140 A HA -0.059 4.261 4.320 0.000 0.000 0.216 140 A C 2.419 180.020 177.584 0.029 0.000 1.195 140 A CA 1.787 53.844 52.037 0.033 0.000 0.622 140 A CB -0.541 18.468 19.000 0.015 0.000 0.831 140 A HN 0.321 nan 8.150 nan 0.000 0.444 141 R N -1.983 118.527 120.500 0.016 0.000 2.096 141 R HA -0.197 4.143 4.340 0.000 0.000 0.240 141 R C 2.057 178.344 176.300 -0.022 0.000 1.139 141 R CA 1.814 57.908 56.100 -0.009 0.000 0.952 141 R CB -0.667 29.621 30.300 -0.020 0.000 0.854 141 R HN 0.612 nan 8.270 nan 0.000 0.436 142 F N 1.349 121.223 119.950 -0.127 0.000 2.046 142 F HA -0.284 4.243 4.527 0.000 0.000 0.297 142 F C 2.243 177.933 175.800 -0.183 0.000 1.123 142 F CA 1.703 59.580 58.000 -0.206 0.000 1.199 142 F CB -0.394 38.396 39.000 -0.350 0.000 0.972 142 F HN -0.263 nan 8.300 nan 0.000 0.474 143 V N 0.913 120.914 119.914 0.146 0.000 2.317 143 V HA -0.394 3.726 4.120 0.000 0.000 0.251 143 V C 2.427 178.476 176.094 -0.075 0.000 1.065 143 V CA 2.282 64.617 62.300 0.058 0.000 1.049 143 V CB -1.035 30.825 31.823 0.062 0.000 0.651 143 V HN 0.326 nan 8.190 nan 0.000 0.450 144 R N 1.256 121.708 120.500 -0.079 0.000 2.103 144 R HA -0.208 4.132 4.340 0.000 0.000 0.234 144 R C 2.291 178.501 176.300 -0.151 0.000 1.132 144 R CA 2.350 58.395 56.100 -0.092 0.000 0.925 144 R CB -1.381 28.874 30.300 -0.074 0.000 0.842 144 R HN 0.419 nan 8.270 nan 0.000 0.430 145 A N -0.303 122.376 122.820 -0.234 0.000 1.954 145 A HA -0.229 4.091 4.320 0.000 0.000 0.222 145 A C 2.404 179.820 177.584 -0.280 0.000 1.199 145 A CA 2.405 54.270 52.037 -0.287 0.000 0.657 145 A CB -1.008 17.718 19.000 -0.457 0.000 0.823 145 A HN 0.261 nan 8.150 nan 0.000 0.463 146 V N -0.412 119.306 119.914 -0.326 0.000 2.379 146 V HA -0.235 3.885 4.120 0.000 0.000 0.245 146 V C 2.337 178.356 176.094 -0.125 0.000 1.044 146 V CA 2.116 64.278 62.300 -0.230 0.000 1.036 146 V CB -0.934 30.779 31.823 -0.184 0.000 0.664 146 V HN 0.647 nan 8.190 nan 0.000 0.453 147 E N 0.041 120.181 120.200 -0.100 0.000 2.051 147 E HA -0.308 4.042 4.350 0.000 0.000 0.192 147 E C 2.256 178.820 176.600 -0.060 0.000 0.991 147 E CA 1.560 57.922 56.400 -0.062 0.000 0.799 147 E CB -0.182 29.489 29.700 -0.049 0.000 0.748 147 E HN 0.518 nan 8.360 nan 0.000 0.449 148 Q N 1.037 120.793 119.800 -0.072 0.000 2.002 148 Q HA -0.154 4.186 4.340 0.000 0.000 0.204 148 Q C 2.004 177.972 176.000 -0.054 0.000 0.988 148 Q CA 2.171 57.939 55.803 -0.059 0.000 0.843 148 Q CB -0.547 28.150 28.738 -0.068 0.000 0.908 148 Q HN 0.245 nan 8.270 nan 0.000 0.420 149 A N -0.362 122.415 122.820 -0.071 0.000 2.131 149 A HA -0.102 4.218 4.320 0.000 0.000 0.220 149 A C 2.041 179.600 177.584 -0.040 0.000 1.158 149 A CA 1.131 53.135 52.037 -0.055 0.000 0.665 149 A CB -0.591 18.366 19.000 -0.072 0.000 0.795 149 A HN 0.461 nan 8.150 nan 0.000 0.460 150 L N -0.700 120.496 121.223 -0.044 0.000 2.084 150 L HA -0.139 4.201 4.340 0.000 0.000 0.202 150 L C 2.794 179.652 176.870 -0.020 0.000 1.074 150 L CA 1.629 56.451 54.840 -0.030 0.000 0.757 150 L CB -0.384 41.655 42.059 -0.032 0.000 0.918 150 L HN 0.706 nan 8.230 nan 0.000 0.444 151 E N -0.816 119.372 120.200 -0.021 0.000 2.112 151 E HA -0.216 4.134 4.350 0.000 0.000 0.190 151 E C 1.435 178.028 176.600 -0.012 0.000 0.979 151 E CA 1.161 57.552 56.400 -0.015 0.000 0.814 151 E CB -0.266 29.425 29.700 -0.015 0.000 0.762 151 E HN 0.305 nan 8.360 nan 0.000 0.460 152 D N 1.325 121.716 120.400 -0.015 0.000 2.178 152 D HA -0.182 4.458 4.640 0.000 0.000 0.201 152 D C 0.409 176.705 176.300 -0.007 0.000 0.980 152 D CA 1.090 55.083 54.000 -0.011 0.000 0.842 152 D CB -0.273 40.519 40.800 -0.013 0.000 0.948 152 D HN 0.243 nan 8.370 nan 0.000 0.472 153 N N -0.267 118.428 118.700 -0.008 0.000 2.791 153 N HA -0.177 4.563 4.740 0.000 0.000 0.250 153 N C -0.893 174.617 175.510 0.001 0.000 1.082 153 N CA 0.752 53.800 53.050 -0.003 0.000 0.680 153 N CB -1.654 36.832 38.487 -0.001 0.000 0.918 153 N HN 0.364 nan 8.380 nan 0.000 0.555 154 C N -1.277 118.023 119.300 -0.001 0.000 3.080 154 C HA 0.815 5.275 4.460 0.000 0.000 0.307 154 C C -2.508 172.488 174.990 0.010 0.000 1.311 154 C CA -1.647 57.374 59.018 0.006 0.000 1.533 154 C CB 1.387 29.130 27.740 0.006 0.000 1.970 154 C HN 0.232 nan 8.230 nan 0.000 0.467 155 P HA 0.303 nan 4.420 nan 0.000 0.268 155 P C -0.994 176.328 177.300 0.037 0.000 1.208 155 P CA 0.078 63.200 63.100 0.036 0.000 0.777 155 P CB 0.305 32.027 31.700 0.036 0.000 0.875 156 L N 3.606 124.875 121.223 0.076 0.000 2.385 156 L HA 0.588 4.928 4.340 0.000 0.000 0.273 156 L C -1.299 175.681 176.870 0.183 0.000 0.990 156 L CA -0.345 54.546 54.840 0.084 0.000 0.821 156 L CB 1.068 43.138 42.059 0.019 0.000 1.279 156 L HN 0.240 nan 8.230 nan 0.000 0.412 157 I N 4.281 124.916 120.570 0.108 0.000 2.545 157 I HA 0.499 4.669 4.170 0.000 0.000 0.292 157 I C -1.161 175.001 176.117 0.074 0.000 1.040 157 I CA -0.655 60.671 61.300 0.043 0.000 1.068 157 I CB 2.094 40.078 38.000 -0.026 0.000 1.251 157 I HN 0.686 nan 8.210 nan 0.000 0.424 158 C N 6.468 125.795 119.300 0.044 0.000 2.481 158 C HA 0.579 5.039 4.460 0.000 0.000 0.324 158 C C -0.908 174.073 174.990 -0.015 0.000 1.170 158 C CA -0.608 58.513 59.018 0.172 0.000 1.361 158 C CB 0.290 28.322 27.740 0.487 0.000 1.977 158 C HN 0.600 nan 8.230 nan 0.000 0.459 159 F N 4.250 124.329 119.950 0.215 0.000 2.411 159 F HA 0.494 5.021 4.527 -0.000 0.000 0.350 159 F C 0.875 176.790 175.800 0.193 0.000 1.114 159 F CA 0.280 58.376 58.000 0.160 0.000 1.135 159 F CB 1.549 40.631 39.000 0.137 0.000 1.120 159 F HN 0.565 nan 8.300 nan 0.000 0.495 160 S N 2.442 118.245 115.700 0.171 0.000 2.482 160 S HA 0.887 5.357 4.470 0.000 0.000 0.303 160 S C -0.710 173.813 174.600 -0.128 0.000 1.091 160 S CA -0.801 57.342 58.200 -0.094 0.000 1.057 160 S CB 1.751 64.831 63.200 -0.201 0.000 1.031 160 S HN 0.745 nan 8.310 nan 0.000 0.485 161 A N 1.901 124.579 122.820 -0.237 0.000 2.509 161 A HA 0.782 5.102 4.320 0.000 0.000 0.282 161 A C -0.499 177.103 177.584 0.030 0.000 1.054 161 A CA -0.575 51.414 52.037 -0.079 0.000 0.820 161 A CB 1.185 20.249 19.000 0.107 0.000 1.333 161 A HN 0.783 nan 8.150 nan 0.000 0.409 162 S N 0.770 116.437 115.700 -0.055 0.000 2.611 162 S HA 0.708 5.178 4.470 0.000 0.000 0.268 162 S C 0.299 174.947 174.600 0.081 0.000 1.156 162 S CA 0.396 58.692 58.200 0.161 0.000 0.817 162 S CB 1.070 64.322 63.200 0.086 0.000 1.122 162 S HN 1.842 nan 8.310 nan 0.000 0.466 163 G N -0.046 108.864 108.800 0.184 0.000 3.441 163 G HA2 0.604 4.564 3.960 0.000 0.000 0.263 163 G HA3 0.604 4.564 3.960 0.000 0.000 0.263 163 G C 0.704 175.621 174.900 0.029 0.000 1.014 163 G CA 0.386 45.552 45.100 0.111 0.000 0.833 163 G HN 1.581 nan 8.290 nan 0.000 0.514 164 G N -0.872 107.941 108.800 0.021 0.000 2.302 164 G HA2 0.518 4.478 3.960 0.000 0.000 0.276 164 G HA3 0.518 4.478 3.960 0.000 0.000 0.276 164 G C -0.782 174.126 174.900 0.015 0.000 1.316 164 G CA -0.125 44.964 45.100 -0.018 0.000 0.988 164 G HN 1.090 nan 8.290 nan 0.000 0.479 165 A N -0.462 122.355 122.820 -0.004 0.000 2.295 165 A HA 0.819 5.139 4.320 0.000 0.000 0.318 165 A C 0.601 178.171 177.584 -0.024 0.000 1.134 165 A CA -0.098 51.942 52.037 0.005 0.000 0.827 165 A CB 0.962 19.966 19.000 0.008 0.000 1.136 165 A HN 1.191 nan 8.150 nan 0.000 0.493 166 R N 2.492 122.966 120.500 -0.043 0.000 2.435 166 R HA 0.136 4.476 4.340 0.000 0.000 0.325 166 R C 1.045 177.284 176.300 -0.101 0.000 1.149 166 R CA 0.284 56.328 56.100 -0.093 0.000 0.995 166 R CB -0.517 29.711 30.300 -0.120 0.000 1.008 166 R HN 0.847 nan 8.270 nan 0.000 0.470 167 M N 2.047 121.574 119.600 -0.123 0.000 2.144 167 M HA -0.253 4.227 4.480 0.000 0.000 0.260 167 M C 1.442 177.599 176.300 -0.238 0.000 1.067 167 M CA 1.638 56.868 55.300 -0.117 0.000 1.095 167 M CB -0.215 32.318 32.600 -0.113 0.000 1.365 167 M HN 0.523 nan 8.290 nan 0.000 0.406 168 Q N 0.942 120.449 119.800 -0.488 0.000 2.376 168 Q HA -0.137 4.203 4.340 0.000 0.000 0.211 168 Q C 0.952 176.867 176.000 -0.143 0.000 0.986 168 Q CA 1.198 56.580 55.803 -0.703 0.000 0.886 168 Q CB -0.209 28.232 28.738 -0.494 0.000 0.927 168 Q HN 0.603 nan 8.270 nan 0.000 0.457 169 E N -1.628 118.541 120.200 -0.051 0.000 2.583 169 E HA 0.392 4.742 4.350 0.000 0.000 0.213 169 E C 0.632 177.274 176.600 0.071 0.000 0.989 169 E CA 0.177 56.598 56.400 0.036 0.000 0.991 169 E CB 0.399 30.099 29.700 -0.001 0.000 1.040 169 E HN 0.220 nan 8.360 nan 0.000 0.481 170 A N 1.678 124.553 122.820 0.092 0.000 5.649 170 A HA -0.334 3.986 4.320 0.000 0.000 0.334 170 A C 1.261 178.881 177.584 0.060 0.000 1.768 170 A CA 1.371 53.467 52.037 0.099 0.000 0.782 170 A CB -1.293 17.791 19.000 0.139 0.000 1.376 170 A HN 0.294 nan 8.150 nan 0.000 0.413 171 L N -0.492 120.765 121.223 0.057 0.000 2.369 171 L HA -0.240 4.100 4.340 0.000 0.000 0.220 171 L C 2.695 179.587 176.870 0.037 0.000 1.119 171 L CA 2.694 57.559 54.840 0.043 0.000 0.780 171 L CB -0.300 41.782 42.059 0.038 0.000 0.906 171 L HN 0.606 nan 8.230 nan 0.000 0.442 172 M N -2.516 117.107 119.600 0.038 0.000 2.132 172 M HA -0.178 4.302 4.480 0.000 0.000 0.263 172 M C 2.327 178.643 176.300 0.027 0.000 1.065 172 M CA 1.573 56.891 55.300 0.031 0.000 1.122 172 M CB -0.431 32.187 32.600 0.030 0.000 1.365 172 M HN 0.188 nan 8.290 nan 0.000 0.411 173 S N 1.371 117.085 115.700 0.024 0.000 2.343 173 S HA -0.156 4.314 4.470 0.000 0.000 0.219 173 S C 1.807 176.425 174.600 0.029 0.000 1.033 173 S CA 1.342 59.554 58.200 0.021 0.000 1.014 173 S CB -0.582 62.624 63.200 0.009 0.000 0.915 173 S HN 0.326 nan 8.310 nan 0.000 0.435 174 L N 2.055 123.297 121.223 0.030 0.000 1.963 174 L HA -0.191 4.149 4.340 0.000 0.000 0.220 174 L C 2.227 179.116 176.870 0.031 0.000 1.076 174 L CA 1.935 56.795 54.840 0.033 0.000 0.772 174 L CB -0.612 41.468 42.059 0.036 0.000 0.892 174 L HN 0.218 nan 8.230 nan 0.000 0.435 175 M N -0.888 118.730 119.600 0.030 0.000 2.192 175 M HA -0.259 4.221 4.480 0.000 0.000 0.259 175 M C 2.171 178.489 176.300 0.030 0.000 1.071 175 M CA 1.485 56.801 55.300 0.027 0.000 1.082 175 M CB -1.459 31.157 32.600 0.026 0.000 1.373 175 M HN 0.443 nan 8.290 nan 0.000 0.408 176 Q N -0.292 119.530 119.800 0.036 0.000 2.112 176 Q HA -0.154 4.186 4.340 0.000 0.000 0.206 176 Q C 2.112 178.142 176.000 0.050 0.000 0.987 176 Q CA 1.625 57.456 55.803 0.048 0.000 0.858 176 Q CB -0.675 28.101 28.738 0.063 0.000 0.905 176 Q HN 0.603 nan 8.270 nan 0.000 0.420 177 M N 0.136 119.760 119.600 0.039 0.000 2.082 177 M HA -0.220 4.260 4.480 0.000 0.000 0.258 177 M C 2.332 178.645 176.300 0.021 0.000 1.071 177 M CA 2.006 57.319 55.300 0.021 0.000 1.103 177 M CB -0.609 31.994 32.600 0.004 0.000 1.307 177 M HN 0.219 nan 8.290 nan 0.000 0.409 178 A N -0.092 122.739 122.820 0.019 0.000 1.978 178 A HA -0.226 4.094 4.320 0.000 0.000 0.220 178 A C 2.131 179.727 177.584 0.021 0.000 1.170 178 A CA 2.134 54.180 52.037 0.016 0.000 0.636 178 A CB -0.706 18.303 19.000 0.015 0.000 0.810 178 A HN 0.510 nan 8.150 nan 0.000 0.448 179 K N -0.586 119.829 120.400 0.026 0.000 1.995 179 K HA -0.125 4.195 4.320 0.000 0.000 0.207 179 K C 2.309 178.928 176.600 0.031 0.000 1.041 179 K CA 1.883 58.187 56.287 0.029 0.000 0.942 179 K CB -0.492 32.027 32.500 0.032 0.000 0.731 179 K HN 0.535 nan 8.250 nan 0.000 0.439 180 T N -1.032 113.534 114.554 0.020 0.000 2.737 180 T HA -0.134 4.216 4.350 0.000 0.000 0.269 180 T C 2.007 176.705 174.700 -0.005 0.000 1.040 180 T CA 2.046 64.121 62.100 -0.042 0.000 1.142 180 T CB -0.467 68.280 68.868 -0.202 0.000 0.861 180 T HN 0.147 nan 8.240 nan 0.000 0.456 181 S N 1.598 117.313 115.700 0.026 0.000 2.406 181 S HA 0.308 4.778 4.470 0.000 0.000 0.228 181 S C 2.590 177.211 174.600 0.035 0.000 1.020 181 S CA 0.648 58.872 58.200 0.039 0.000 0.965 181 S CB -0.609 62.608 63.200 0.029 0.000 0.798 181 S HN 0.795 nan 8.310 nan 0.000 0.488 182 A N 1.581 124.418 122.820 0.029 0.000 1.929 182 A HA 0.264 4.584 4.320 0.000 0.000 0.216 182 A C 2.300 179.900 177.584 0.027 0.000 1.176 182 A CA 1.420 53.472 52.037 0.025 0.000 0.628 182 A CB -0.889 18.124 19.000 0.021 0.000 0.816 182 A HN 0.486 nan 8.150 nan 0.000 0.444 183 A N -0.506 122.335 122.820 0.036 0.000 1.855 183 A HA 0.025 4.345 4.320 0.000 0.000 0.215 183 A C 1.930 179.529 177.584 0.024 0.000 1.191 183 A CA 1.523 53.580 52.037 0.033 0.000 0.613 183 A CB -0.668 18.366 19.000 0.057 0.000 0.829 183 A HN 0.405 nan 8.150 nan 0.000 0.442 184 L N -0.125 121.120 121.223 0.036 0.000 2.197 184 L HA -0.231 4.109 4.340 0.000 0.000 0.215 184 L C 2.783 179.667 176.870 0.024 0.000 1.095 184 L CA 1.728 56.571 54.840 0.005 0.000 0.764 184 L CB -0.886 41.184 42.059 0.019 0.000 0.897 184 L HN 0.438 nan 8.230 nan 0.000 0.436 185 A N -1.552 121.285 122.820 0.029 0.000 1.898 185 A HA -0.167 4.153 4.320 0.000 0.000 0.216 185 A C 2.347 179.943 177.584 0.020 0.000 1.181 185 A CA 1.279 53.333 52.037 0.028 0.000 0.620 185 A CB -0.312 18.702 19.000 0.023 0.000 0.819 185 A HN 0.226 nan 8.150 nan 0.000 0.442 186 K N -0.954 119.454 120.400 0.013 0.000 2.002 186 K HA -0.160 4.160 4.320 0.000 0.000 0.209 186 K C 1.978 178.582 176.600 0.007 0.000 1.048 186 K CA 1.810 58.101 56.287 0.007 0.000 0.930 186 K CB -0.668 31.833 32.500 0.001 0.000 0.714 186 K HN 0.497 nan 8.250 nan 0.000 0.438 187 M N 1.683 121.283 119.600 0.000 0.000 2.103 187 M HA -0.300 4.180 4.480 0.000 0.000 0.255 187 M C 2.171 178.485 176.300 0.024 0.000 1.074 187 M CA 1.908 57.208 55.300 0.001 0.000 1.090 187 M CB -0.337 32.252 32.600 -0.019 0.000 1.325 187 M HN 0.254 nan 8.290 nan 0.000 0.403 188 Q N -0.411 119.410 119.800 0.036 0.000 2.083 188 Q HA -0.206 4.134 4.340 0.000 0.000 0.198 188 Q C 1.729 177.746 176.000 0.029 0.000 0.969 188 Q CA 1.737 57.566 55.803 0.044 0.000 0.838 188 Q CB -0.264 28.507 28.738 0.055 0.000 0.900 188 Q HN 0.830 nan 8.270 nan 0.000 0.436 189 E N -0.500 119.713 120.200 0.022 0.000 2.409 189 E HA -0.203 4.147 4.350 0.000 0.000 0.198 189 E C 1.824 178.432 176.600 0.013 0.000 1.024 189 E CA 0.669 57.079 56.400 0.016 0.000 0.861 189 E CB -0.071 29.636 29.700 0.012 0.000 0.788 189 E HN 0.069 nan 8.360 nan 0.000 0.521 190 R N 0.688 121.195 120.500 0.013 0.000 2.200 190 R HA 0.061 4.401 4.340 0.000 0.000 0.208 190 R C 1.395 177.702 176.300 0.013 0.000 1.033 190 R CA 1.264 57.370 56.100 0.010 0.000 1.000 190 R CB -0.160 30.145 30.300 0.007 0.000 0.906 190 R HN 0.342 nan 8.270 nan 0.000 0.462 191 G N -0.701 108.110 108.800 0.018 0.000 2.157 191 G HA2 -0.204 3.756 3.960 0.000 0.000 0.239 191 G HA3 -0.204 3.756 3.960 0.000 0.000 0.239 191 G C -0.747 174.168 174.900 0.024 0.000 0.982 191 G CA 0.112 45.224 45.100 0.019 0.000 0.650 191 G HN 0.129 nan 8.290 nan 0.000 0.527 192 L N 2.758 123.998 121.223 0.028 0.000 2.290 192 L HA 0.460 4.800 4.340 0.000 0.000 0.284 192 L C -1.314 175.591 176.870 0.059 0.000 1.078 192 L CA -2.187 52.674 54.840 0.034 0.000 0.815 192 L CB 0.638 42.712 42.059 0.025 0.000 1.162 192 L HN 0.010 nan 8.230 nan 0.000 0.435 193 P HA 0.011 nan 4.420 nan 0.000 0.271 193 P C -1.433 175.941 177.300 0.122 0.000 1.226 193 P CA -0.089 63.051 63.100 0.066 0.000 0.765 193 P CB 0.416 32.134 31.700 0.030 0.000 0.835 194 Y N 4.873 125.174 120.300 0.001 0.000 2.331 194 Y HA 0.530 5.080 4.550 0.000 0.000 0.334 194 Y C -1.047 174.855 175.900 0.003 0.000 0.960 194 Y CA -1.553 56.550 58.100 0.006 0.000 1.130 194 Y CB 0.971 39.453 38.460 0.037 0.000 1.164 194 Y HN 0.237 nan 8.280 nan 0.000 0.458 195 I N 5.440 125.741 120.570 -0.449 0.000 2.362 195 I HA 0.277 4.447 4.170 0.000 0.000 0.289 195 I C -0.205 175.460 176.117 -0.753 0.000 0.994 195 I CA -0.715 60.259 61.300 -0.543 0.000 1.158 195 I CB 1.689 39.531 38.000 -0.264 0.000 1.315 195 I HN 0.604 nan 8.210 nan 0.000 0.451 196 S N 5.655 120.906 115.700 -0.750 0.000 2.457 196 S HA 0.504 4.974 4.470 0.000 0.000 0.289 196 S C -0.550 173.880 174.600 -0.284 0.000 1.163 196 S CA -0.498 57.447 58.200 -0.426 0.000 1.078 196 S CB 0.928 63.991 63.200 -0.228 0.000 0.987 196 S HN 0.335 nan 8.310 nan 0.000 0.482 197 V N 6.834 126.582 119.914 -0.277 0.000 2.311 197 V HA 0.381 4.501 4.120 0.000 0.000 0.275 197 V C -0.732 175.291 176.094 -0.120 0.000 1.022 197 V CA -0.703 61.439 62.300 -0.263 0.000 0.830 197 V CB 0.864 32.361 31.823 -0.543 0.000 1.012 197 V HN 0.734 nan 8.190 nan 0.000 0.452 198 L N 5.708 126.873 121.223 -0.096 0.000 2.281 198 L HA 0.533 4.873 4.340 0.000 0.000 0.285 198 L C 0.751 177.588 176.870 -0.055 0.000 1.074 198 L CA 0.577 55.368 54.840 -0.082 0.000 0.817 198 L CB 1.322 43.321 42.059 -0.101 0.000 1.168 198 L HN 0.805 nan 8.230 nan 0.000 0.434 199 T N -1.566 112.967 114.554 -0.035 0.000 2.912 199 T HA 0.414 4.764 4.350 0.000 0.000 0.288 199 T C -0.308 174.343 174.700 -0.082 0.000 1.030 199 T CA -0.983 61.104 62.100 -0.022 0.000 1.020 199 T CB 1.461 70.368 68.868 0.065 0.000 1.056 199 T HN 0.452 nan 8.240 nan 0.000 0.480 200 D N 3.578 123.927 120.400 -0.086 0.000 2.382 200 D HA 0.333 4.973 4.640 0.000 0.000 0.259 200 D C -2.016 174.153 176.300 -0.218 0.000 1.224 200 D CA -0.875 53.050 54.000 -0.125 0.000 0.894 200 D CB 0.471 41.230 40.800 -0.070 0.000 1.127 200 D HN 0.447 nan 8.370 nan 0.000 0.487 201 P HA 0.425 nan 4.420 nan 0.000 0.294 201 P C -1.298 175.840 177.300 -0.271 0.000 1.325 201 P CA -0.799 62.124 63.100 -0.295 0.000 0.978 201 P CB 2.071 33.572 31.700 -0.332 0.000 1.288 202 T N 2.009 116.441 114.554 -0.204 0.000 3.008 202 T HA 0.479 4.829 4.350 0.000 0.000 0.328 202 T C -0.021 174.579 174.700 -0.168 0.000 1.020 202 T CA -0.328 61.650 62.100 -0.204 0.000 1.043 202 T CB 0.037 68.782 68.868 -0.204 0.000 1.010 202 T HN 0.281 nan 8.240 nan 0.000 0.466 203 M N 1.267 120.776 119.600 -0.152 0.000 2.727 203 M HA 0.624 5.104 4.480 0.000 0.000 0.300 203 M C 1.164 177.384 176.300 -0.133 0.000 1.246 203 M CA -0.417 54.806 55.300 -0.129 0.000 0.835 203 M CB 1.810 34.338 32.600 -0.120 0.000 1.755 203 M HN 0.794 nan 8.290 nan 0.000 0.473 204 G N 0.805 109.500 108.800 -0.174 0.000 2.602 204 G HA2 -0.307 3.653 3.960 0.000 0.000 0.306 204 G HA3 -0.307 3.653 3.960 0.000 0.000 0.306 204 G C 0.773 175.641 174.900 -0.053 0.000 1.301 204 G CA 0.788 45.751 45.100 -0.227 0.000 0.974 204 G HN 1.122 nan 8.290 nan 0.000 0.547 205 G N -0.999 107.776 108.800 -0.042 0.000 2.740 205 G HA2 -0.186 3.774 3.960 0.000 0.000 0.224 205 G HA3 -0.186 3.774 3.960 0.000 0.000 0.224 205 G C 1.844 176.675 174.900 -0.115 0.000 1.156 205 G CA 3.387 48.477 45.100 -0.017 0.000 0.766 205 G HN 1.533 nan 8.290 nan 0.000 0.623 206 V N 0.471 120.262 119.914 -0.205 0.000 2.346 206 V HA -0.121 3.999 4.120 0.000 0.000 0.244 206 V C 2.925 178.736 176.094 -0.471 0.000 1.037 206 V CA 2.135 64.146 62.300 -0.482 0.000 1.029 206 V CB -0.614 30.891 31.823 -0.530 0.000 0.663 206 V HN 0.553 nan 8.190 nan 0.000 0.454 207 S N 1.173 116.708 115.700 -0.276 0.000 2.372 207 S HA -0.213 4.257 4.470 0.000 0.000 0.227 207 S C 1.642 176.165 174.600 -0.128 0.000 1.044 207 S CA 1.764 59.854 58.200 -0.184 0.000 1.050 207 S CB -0.426 62.720 63.200 -0.090 0.000 0.901 207 S HN 0.658 nan 8.310 nan 0.000 0.447 208 A N 0.427 123.221 122.820 -0.045 0.000 2.579 208 A HA 0.576 4.896 4.320 0.000 0.000 0.273 208 A C 1.042 178.569 177.584 -0.094 0.000 1.363 208 A CA 0.416 52.439 52.037 -0.024 0.000 0.953 208 A CB -0.455 18.615 19.000 0.117 0.000 1.034 208 A HN 0.689 nan 8.150 nan 0.000 0.536 209 S N -1.073 114.511 115.700 -0.193 0.000 4.020 209 S HA 0.344 4.814 4.470 0.000 0.000 0.201 209 S C 1.006 175.504 174.600 -0.171 0.000 1.194 209 S CA 0.433 58.519 58.200 -0.190 0.000 1.383 209 S CB -0.672 62.383 63.200 -0.242 0.000 1.745 209 S HN 0.763 nan 8.310 nan 0.000 0.739 210 F N 2.262 122.137 119.950 -0.124 0.000 2.407 210 F HA 0.610 5.137 4.527 0.000 0.000 0.299 210 F C 2.055 177.903 175.800 0.079 0.000 1.097 210 F CA 0.202 58.151 58.000 -0.085 0.000 1.422 210 F CB -0.931 37.805 39.000 -0.440 0.000 1.067 210 F HN 0.462 nan 8.300 nan 0.000 0.539 211 A N -0.162 122.394 122.820 -0.440 0.000 2.239 211 A HA 0.127 4.447 4.320 0.000 0.000 0.209 211 A C 1.783 179.318 177.584 -0.081 0.000 1.171 211 A CA 1.342 53.260 52.037 -0.198 0.000 0.768 211 A CB -0.605 18.117 19.000 -0.463 0.000 0.790 211 A HN 0.498 nan 8.150 nan 0.000 0.478 212 M N -1.850 117.725 119.600 -0.041 0.000 2.241 212 M HA 0.393 4.873 4.480 0.000 0.000 0.374 212 M C 0.297 176.610 176.300 0.020 0.000 0.922 212 M CA 0.563 55.841 55.300 -0.036 0.000 1.031 212 M CB 0.307 32.866 32.600 -0.069 0.000 1.864 212 M HN 0.180 nan 8.290 nan 0.000 0.636 213 L N 0.131 121.426 121.223 0.120 0.000 2.685 213 L HA 0.438 4.778 4.340 0.000 0.000 0.233 213 L C 0.892 177.912 176.870 0.251 0.000 1.173 213 L CA -0.501 54.440 54.840 0.169 0.000 0.961 213 L CB -0.584 41.591 42.059 0.193 0.000 1.217 213 L HN 0.331 nan 8.230 nan 0.000 0.478 214 G N -0.759 108.099 108.800 0.096 0.000 2.483 214 G HA2 0.022 3.982 3.960 0.000 0.000 0.248 214 G HA3 0.022 3.982 3.960 0.000 0.000 0.248 214 G C 0.414 175.263 174.900 -0.084 0.000 1.248 214 G CA -0.379 44.609 45.100 -0.186 0.000 0.838 214 G HN 0.126 nan 8.290 nan 0.000 0.566 215 D N -0.506 119.850 120.400 -0.073 0.000 2.178 215 D HA -0.080 4.560 4.640 0.000 0.000 0.201 215 D C 0.573 176.831 176.300 -0.071 0.000 0.980 215 D CA 1.130 55.112 54.000 -0.031 0.000 0.842 215 D CB 0.278 41.072 40.800 -0.010 0.000 0.948 215 D HN -0.008 nan 8.370 nan 0.000 0.472 216 L N 1.144 122.288 121.223 -0.131 0.000 2.409 216 L HA 0.296 4.636 4.340 0.000 0.000 0.272 216 L C -0.733 176.035 176.870 -0.169 0.000 0.980 216 L CA -0.270 54.495 54.840 -0.125 0.000 0.826 216 L CB 2.043 44.032 42.059 -0.118 0.000 1.268 216 L HN -0.231 nan 8.230 nan 0.000 0.407 217 N N 4.715 123.336 118.700 -0.131 0.000 2.444 217 N HA 0.588 5.328 4.740 0.000 0.000 0.262 217 N C -0.881 174.558 175.510 -0.119 0.000 0.974 217 N CA -0.423 52.545 53.050 -0.137 0.000 0.933 217 N CB 1.981 40.406 38.487 -0.104 0.000 1.137 217 N HN 0.420 nan 8.380 nan 0.000 0.498 218 I N 1.960 122.449 120.570 -0.134 0.000 2.436 218 I HA 0.511 4.681 4.170 0.000 0.000 0.289 218 I C -0.364 175.695 176.117 -0.098 0.000 1.010 218 I CA -0.768 60.468 61.300 -0.107 0.000 1.098 218 I CB 1.842 39.776 38.000 -0.110 0.000 1.266 218 I HN 0.426 nan 8.210 nan 0.000 0.434 219 A N 5.644 128.415 122.820 -0.081 0.000 2.337 219 A HA 0.578 4.898 4.320 0.000 0.000 0.329 219 A C -0.359 177.172 177.584 -0.089 0.000 1.146 219 A CA -0.600 51.389 52.037 -0.080 0.000 0.800 219 A CB 0.870 19.824 19.000 -0.076 0.000 1.220 219 A HN 0.729 nan 8.150 nan 0.000 0.472 220 E N 1.760 121.895 120.200 -0.108 0.000 2.373 220 E HA 0.223 4.573 4.350 0.000 0.000 0.263 220 E C -2.286 174.160 176.600 -0.256 0.000 1.073 220 E CA -1.516 54.756 56.400 -0.213 0.000 0.894 220 E CB 0.255 29.809 29.700 -0.242 0.000 1.008 220 E HN 0.373 nan 8.360 nan 0.000 0.420 221 P HA -0.139 nan 4.420 nan 0.000 0.264 221 P C -0.823 176.400 177.300 -0.129 0.000 1.179 221 P CA 0.715 63.690 63.100 -0.208 0.000 0.763 221 P CB 0.248 31.838 31.700 -0.184 0.000 0.806 222 K N -0.591 119.784 120.400 -0.041 0.000 3.100 222 K HA -0.198 4.122 4.320 0.000 0.000 0.261 222 K C 0.365 176.956 176.600 -0.015 0.000 0.920 222 K CA 0.400 56.686 56.287 -0.001 0.000 0.683 222 K CB -1.764 30.765 32.500 0.048 0.000 1.349 222 K HN 0.559 nan 8.250 nan 0.000 0.473 223 A N 0.820 123.611 122.820 -0.049 0.000 2.287 223 A HA 0.496 4.816 4.320 0.000 0.000 0.273 223 A C 0.011 177.560 177.584 -0.059 0.000 1.091 223 A CA -0.624 51.377 52.037 -0.060 0.000 0.817 223 A CB 0.658 19.609 19.000 -0.082 0.000 1.069 223 A HN 0.308 nan 8.150 nan 0.000 0.492 224 L N 2.598 123.774 121.223 -0.079 0.000 2.295 224 L HA 0.603 4.943 4.340 0.000 0.000 0.281 224 L C -1.220 175.582 176.870 -0.114 0.000 1.018 224 L CA -0.030 54.755 54.840 -0.092 0.000 0.841 224 L CB -0.233 41.773 42.059 -0.087 0.000 1.218 224 L HN 0.614 nan 8.230 nan 0.000 0.424 225 I N 3.965 124.468 120.570 -0.113 0.000 2.608 225 I HA 0.843 5.013 4.170 0.000 0.000 0.295 225 I C 0.322 176.367 176.117 -0.120 0.000 1.049 225 I CA -0.555 60.677 61.300 -0.114 0.000 1.063 225 I CB 2.257 40.199 38.000 -0.098 0.000 1.248 225 I HN 0.675 nan 8.210 nan 0.000 0.424 226 G N 2.858 111.600 108.800 -0.096 0.000 2.322 226 G HA2 0.214 4.174 3.960 0.000 0.000 0.295 226 G HA3 0.214 4.174 3.960 0.000 0.000 0.295 226 G C -0.854 174.056 174.900 0.016 0.000 1.369 226 G CA -0.513 44.551 45.100 -0.061 0.000 0.821 226 G HN 0.452 nan 8.290 nan 0.000 0.536 227 F N 0.936 120.841 119.950 -0.074 0.000 2.243 227 F HA 0.675 5.202 4.527 -0.000 0.000 0.287 227 F C 1.273 177.055 175.800 -0.031 0.000 1.067 227 F CA 1.303 59.270 58.000 -0.055 0.000 1.304 227 F CB 0.011 38.988 39.000 -0.038 0.000 1.087 227 F HN 0.734 nan 8.300 nan 0.000 0.513 228 A N 0.552 123.267 122.820 -0.175 0.000 2.324 228 A HA 0.609 4.929 4.320 0.000 0.000 0.330 228 A C 0.282 177.814 177.584 -0.086 0.000 1.165 228 A CA -0.203 51.685 52.037 -0.248 0.000 0.813 228 A CB 0.028 18.992 19.000 -0.059 0.000 1.197 228 A HN 0.489 nan 8.150 nan 0.000 0.484 229 G N 1.510 110.253 108.800 -0.095 0.000 2.544 229 G HA2 0.417 4.377 3.960 0.000 0.000 0.242 229 G HA3 0.417 4.377 3.960 0.000 0.000 0.242 229 G C -0.994 173.928 174.900 0.036 0.000 1.247 229 G CA -0.733 44.347 45.100 -0.033 0.000 0.840 229 G HN 0.509 nan 8.290 nan 0.000 0.578 230 P HA -0.172 nan 4.420 nan 0.000 0.218 230 P C 1.630 178.959 177.300 0.048 0.000 1.148 230 P CA 0.648 63.823 63.100 0.125 0.000 0.822 230 P CB 0.295 32.067 31.700 0.121 0.000 0.784 231 R N 0.975 121.489 120.500 0.024 0.000 2.171 231 R HA -0.159 4.181 4.340 0.000 0.000 0.226 231 R C 2.376 178.677 176.300 0.002 0.000 1.113 231 R CA 2.212 58.317 56.100 0.007 0.000 0.887 231 R CB -1.745 28.557 30.300 0.004 0.000 0.830 231 R HN 0.059 nan 8.270 nan 0.000 0.432 232 V N 0.638 120.552 119.914 -0.001 0.000 2.282 232 V HA -0.244 3.876 4.120 0.000 0.000 0.249 232 V C 2.205 178.304 176.094 0.008 0.000 1.057 232 V CA 2.411 64.710 62.300 -0.002 0.000 1.032 232 V CB -0.467 31.347 31.823 -0.015 0.000 0.645 232 V HN 0.485 nan 8.190 nan 0.000 0.447 233 I N 0.157 120.743 120.570 0.027 0.000 2.113 233 I HA -0.328 3.842 4.170 0.000 0.000 0.242 233 I C 2.630 178.739 176.117 -0.014 0.000 1.064 233 I CA 2.550 63.874 61.300 0.040 0.000 1.320 233 I CB -0.624 37.448 38.000 0.119 0.000 1.028 233 I HN 0.550 nan 8.210 nan 0.000 0.406 234 E N 1.336 121.516 120.200 -0.032 0.000 2.023 234 E HA -0.299 4.051 4.350 0.000 0.000 0.196 234 E C 1.888 178.463 176.600 -0.042 0.000 1.003 234 E CA 1.651 58.013 56.400 -0.062 0.000 0.809 234 E CB -0.165 29.501 29.700 -0.056 0.000 0.755 234 E HN 0.617 nan 8.360 nan 0.000 0.449 235 Q N -0.246 119.540 119.800 -0.024 0.000 2.541 235 Q HA -0.029 4.311 4.340 0.000 0.000 0.216 235 Q C 0.737 176.730 176.000 -0.012 0.000 0.968 235 Q CA 0.909 56.701 55.803 -0.017 0.000 0.989 235 Q CB 0.343 29.075 28.738 -0.010 0.000 0.991 235 Q HN 0.125 nan 8.270 nan 0.000 0.549 236 T N -0.722 113.822 114.554 -0.016 0.000 3.286 236 T HA 0.044 4.394 4.350 0.000 0.000 0.237 236 T C 1.499 176.190 174.700 -0.014 0.000 0.969 236 T CA 0.397 62.492 62.100 -0.007 0.000 1.298 236 T CB -0.029 68.842 68.868 0.005 0.000 1.053 236 T HN 0.140 nan 8.240 nan 0.000 0.402 237 V N 2.237 122.135 119.914 -0.027 0.000 3.444 237 V HA 0.066 4.186 4.120 0.000 0.000 0.271 237 V C 0.589 176.661 176.094 -0.037 0.000 1.188 237 V CA 0.461 62.741 62.300 -0.033 0.000 1.168 237 V CB -1.396 30.396 31.823 -0.052 0.000 0.810 237 V HN 0.506 nan 8.190 nan 0.000 0.500 238 R N 0.768 121.247 120.500 -0.035 0.000 3.109 238 R HA -0.232 4.108 4.340 0.000 0.000 0.241 238 R C 0.113 176.389 176.300 -0.039 0.000 0.882 238 R CA 0.725 56.806 56.100 -0.032 0.000 0.604 238 R CB -1.534 28.753 30.300 -0.021 0.000 1.040 238 R HN 0.683 nan 8.270 nan 0.000 0.480 239 E N -0.448 119.719 120.200 -0.056 0.000 2.310 239 E HA 0.343 4.693 4.350 0.000 0.000 0.243 239 E C -0.920 175.631 176.600 -0.080 0.000 1.027 239 E CA -1.204 55.160 56.400 -0.060 0.000 0.887 239 E CB 1.118 30.781 29.700 -0.061 0.000 1.828 239 E HN 0.035 nan 8.360 nan 0.000 0.456 240 K N 1.312 121.662 120.400 -0.084 0.000 2.201 240 K HA 0.392 4.712 4.320 0.000 0.000 0.278 240 K C -0.574 175.932 176.600 -0.157 0.000 1.027 240 K CA -0.267 55.961 56.287 -0.099 0.000 0.909 240 K CB 0.722 33.179 32.500 -0.071 0.000 1.062 240 K HN 0.245 nan 8.250 nan 0.000 0.465 241 L N 5.200 126.300 121.223 -0.206 0.000 2.319 241 L HA 0.212 4.552 4.340 0.000 0.000 0.280 241 L C -1.824 174.879 176.870 -0.278 0.000 1.099 241 L CA -2.044 52.576 54.840 -0.366 0.000 0.828 241 L CB 0.234 42.026 42.059 -0.445 0.000 1.150 241 L HN 0.360 nan 8.230 nan 0.000 0.442 242 P HA -0.053 nan 4.420 nan 0.000 0.269 242 P C -2.397 174.839 177.300 -0.108 0.000 1.200 242 P CA -0.541 62.480 63.100 -0.132 0.000 0.779 242 P CB -0.284 31.384 31.700 -0.054 0.000 0.841 243 P HA 0.061 nan 4.420 nan 0.000 0.276 243 P C 0.768 178.038 177.300 -0.050 0.000 1.253 243 P CA 0.625 63.708 63.100 -0.028 0.000 0.766 243 P CB 0.625 32.333 31.700 0.013 0.000 0.845 244 G N 3.997 112.753 108.800 -0.073 0.000 2.299 244 G HA2 -0.314 3.646 3.960 0.000 0.000 0.237 244 G HA3 -0.314 3.646 3.960 0.000 0.000 0.237 244 G C 0.119 174.841 174.900 -0.297 0.000 1.027 244 G CA -0.156 44.891 45.100 -0.088 0.000 0.619 244 G HN 0.548 nan 8.290 nan 0.000 0.513 245 F N 2.785 122.243 119.950 -0.820 0.000 2.084 245 F HA 0.127 4.654 4.527 0.000 0.000 0.439 245 F C 1.455 176.934 175.800 -0.535 0.000 0.889 245 F CA 2.408 59.720 58.000 -1.147 0.000 0.986 245 F CB -0.219 38.401 39.000 -0.634 0.000 0.778 245 F HN 0.620 nan 8.300 nan 0.000 0.497 246 Q N 1.094 120.405 119.800 -0.815 0.000 2.464 246 Q HA -0.214 4.126 4.340 0.000 0.000 0.246 246 Q C -0.293 175.625 176.000 -0.137 0.000 0.763 246 Q CA 0.626 56.190 55.803 -0.398 0.000 1.233 246 Q CB -0.772 27.664 28.738 -0.503 0.000 1.361 246 Q HN 0.557 nan 8.270 nan 0.000 0.699 247 R N -0.131 120.347 120.500 -0.038 0.000 2.540 247 R HA 0.393 4.733 4.340 0.000 0.000 0.287 247 R C 1.180 177.508 176.300 0.046 0.000 0.980 247 R CA -0.024 56.077 56.100 0.002 0.000 0.966 247 R CB 1.175 31.482 30.300 0.011 0.000 1.106 247 R HN 0.024 nan 8.270 nan 0.000 0.480 248 S N 1.914 117.613 115.700 -0.001 0.000 2.406 248 S HA -0.259 4.211 4.470 0.000 0.000 0.242 248 S C 1.355 175.962 174.600 0.013 0.000 1.079 248 S CA 2.173 60.365 58.200 -0.013 0.000 1.133 248 S CB -0.028 63.149 63.200 -0.040 0.000 1.005 248 S HN 0.549 nan 8.310 nan 0.000 0.443 249 E N -0.000 120.222 120.200 0.037 0.000 2.153 249 E HA -0.026 4.324 4.350 0.000 0.000 0.194 249 E C 1.572 178.227 176.600 0.093 0.000 0.988 249 E CA 0.660 57.090 56.400 0.051 0.000 0.811 249 E CB -0.293 29.442 29.700 0.058 0.000 0.746 249 E HN 0.613 nan 8.360 nan 0.000 0.466 250 F N 0.266 120.194 119.950 -0.037 0.000 2.094 250 F HA -0.067 4.460 4.527 -0.000 0.000 0.291 250 F C 1.702 177.472 175.800 -0.050 0.000 1.109 250 F CA 0.725 58.705 58.000 -0.033 0.000 1.221 250 F CB -0.336 38.638 39.000 -0.044 0.000 1.014 250 F HN -0.040 nan 8.300 nan 0.000 0.473 251 L N 0.508 121.744 121.223 0.022 0.000 1.990 251 L HA -0.238 4.102 4.340 0.000 0.000 0.213 251 L C 2.442 179.234 176.870 -0.131 0.000 1.072 251 L CA 1.786 56.571 54.840 -0.092 0.000 0.755 251 L CB -1.351 40.689 42.059 -0.031 0.000 0.889 251 L HN 0.330 nan 8.230 nan 0.000 0.432 252 I N -0.651 119.869 120.570 -0.083 0.000 2.399 252 I HA -0.260 3.910 4.170 0.000 0.000 0.254 252 I C 2.093 178.149 176.117 -0.103 0.000 1.146 252 I CA 1.538 62.791 61.300 -0.079 0.000 1.412 252 I CB -0.216 37.752 38.000 -0.052 0.000 1.076 252 I HN 0.292 nan 8.210 nan 0.000 0.432 253 E N 0.246 120.360 120.200 -0.144 0.000 2.478 253 E HA -0.007 4.343 4.350 0.000 0.000 0.194 253 E C 1.186 177.660 176.600 -0.211 0.000 1.045 253 E CA 0.276 56.579 56.400 -0.161 0.000 0.868 253 E CB 0.095 29.701 29.700 -0.158 0.000 0.885 253 E HN 0.444 nan 8.360 nan 0.000 0.505 254 K N -0.383 119.864 120.400 -0.256 0.000 2.373 254 K HA 0.177 4.497 4.320 0.000 0.000 0.202 254 K C 0.846 177.357 176.600 -0.147 0.000 1.025 254 K CA 0.238 56.383 56.287 -0.236 0.000 1.115 254 K CB 0.786 33.092 32.500 -0.322 0.000 0.858 254 K HN 0.148 nan 8.250 nan 0.000 0.525 255 G N 1.455 110.181 108.800 -0.124 0.000 2.203 255 G HA2 -0.346 3.614 3.960 0.000 0.000 0.263 255 G HA3 -0.346 3.614 3.960 0.000 0.000 0.263 255 G C 0.862 175.713 174.900 -0.081 0.000 1.012 255 G CA 0.597 45.643 45.100 -0.089 0.000 0.749 255 G HN 0.407 nan 8.290 nan 0.000 0.512 256 A N -1.107 121.660 122.820 -0.089 0.000 2.178 256 A HA 0.624 4.944 4.320 0.000 0.000 0.211 256 A C 0.902 178.442 177.584 -0.073 0.000 1.157 256 A CA 0.808 52.799 52.037 -0.077 0.000 0.780 256 A CB 0.288 19.241 19.000 -0.078 0.000 0.828 256 A HN 0.507 nan 8.150 nan 0.000 0.476 257 I N -0.095 120.431 120.570 -0.074 0.000 2.545 257 I HA 0.243 4.413 4.170 0.000 0.000 0.292 257 I C -0.096 175.981 176.117 -0.066 0.000 1.040 257 I CA -0.664 60.594 61.300 -0.071 0.000 1.068 257 I CB 1.563 39.522 38.000 -0.068 0.000 1.251 257 I HN 0.124 nan 8.210 nan 0.000 0.424 258 D N 5.277 125.637 120.400 -0.067 0.000 2.123 258 D HA 0.023 4.663 4.640 0.000 0.000 0.200 258 D C 0.518 176.786 176.300 -0.053 0.000 0.976 258 D CA 1.538 55.502 54.000 -0.059 0.000 0.831 258 D CB 0.592 41.354 40.800 -0.064 0.000 0.974 258 D HN 0.590 nan 8.370 nan 0.000 0.469 259 M N -1.595 117.972 119.600 -0.056 0.000 2.790 259 M HA 0.392 4.872 4.480 0.000 0.000 0.272 259 M C -1.940 174.330 176.300 -0.049 0.000 1.168 259 M CA -0.688 54.584 55.300 -0.047 0.000 0.829 259 M CB 2.160 34.736 32.600 -0.040 0.000 1.675 259 M HN -0.350 nan 8.290 nan 0.000 0.505 260 I N 2.576 123.121 120.570 -0.041 0.000 2.405 260 I HA 0.498 4.668 4.170 0.000 0.000 0.280 260 I C -0.899 175.198 176.117 -0.033 0.000 1.027 260 I CA -1.010 60.263 61.300 -0.045 0.000 1.161 260 I CB 1.643 39.617 38.000 -0.043 0.000 1.300 260 I HN 0.416 nan 8.210 nan 0.000 0.463 261 V N 6.327 126.223 119.914 -0.030 0.000 2.472 261 V HA 0.418 4.538 4.120 0.000 0.000 0.290 261 V C 0.580 176.682 176.094 0.013 0.000 1.037 261 V CA -0.805 61.495 62.300 -0.001 0.000 0.908 261 V CB 1.506 33.336 31.823 0.012 0.000 0.985 261 V HN 0.672 nan 8.190 nan 0.000 0.454 262 R N 2.215 122.751 120.500 0.060 0.000 2.641 262 R HA 0.277 4.617 4.340 0.000 0.000 0.269 262 R C 1.423 177.863 176.300 0.232 0.000 1.074 262 R CA -0.394 55.805 56.100 0.165 0.000 1.133 262 R CB 0.827 31.238 30.300 0.184 0.000 1.029 262 R HN 0.603 nan 8.270 nan 0.000 0.488 263 R N 2.160 122.946 120.500 0.476 0.000 2.082 263 R HA -0.119 4.221 4.340 0.000 0.000 0.234 263 R C -0.691 175.683 176.300 0.123 0.000 1.136 263 R CA 1.825 58.083 56.100 0.263 0.000 0.935 263 R CB -1.098 29.327 30.300 0.208 0.000 0.842 263 R HN 0.523 nan 8.270 nan 0.000 0.430 264 P HA -0.203 nan 4.420 nan 0.000 0.216 264 P C 0.364 177.704 177.300 0.067 0.000 1.157 264 P CA 1.742 64.867 63.100 0.041 0.000 0.880 264 P CB -0.165 31.543 31.700 0.012 0.000 0.791 265 E N -1.027 119.216 120.200 0.073 0.000 2.204 265 E HA -0.162 4.188 4.350 0.000 0.000 0.195 265 E C 2.124 178.773 176.600 0.082 0.000 0.990 265 E CA 0.683 57.123 56.400 0.067 0.000 0.821 265 E CB -0.575 29.158 29.700 0.054 0.000 0.750 265 E HN 0.093 nan 8.360 nan 0.000 0.477 266 M N 1.550 121.214 119.600 0.107 0.000 2.113 266 M HA -0.320 4.160 4.480 0.000 0.000 0.255 266 M C 2.158 178.546 176.300 0.146 0.000 1.073 266 M CA 1.884 57.264 55.300 0.133 0.000 1.091 266 M CB -0.256 32.461 32.600 0.195 0.000 1.309 266 M HN -0.059 nan 8.290 nan 0.000 0.407 267 R N -0.491 120.104 120.500 0.158 0.000 2.132 267 R HA -0.243 4.097 4.340 0.000 0.000 0.233 267 R C 2.154 178.584 176.300 0.216 0.000 1.125 267 R CA 2.520 58.739 56.100 0.197 0.000 0.914 267 R CB -1.036 29.377 30.300 0.187 0.000 0.845 267 R HN 0.486 nan 8.270 nan 0.000 0.431 268 L N 1.415 122.744 121.223 0.176 0.000 2.012 268 L HA -0.175 4.165 4.340 0.000 0.000 0.210 268 L C 2.348 179.196 176.870 -0.036 0.000 1.073 268 L CA 2.082 56.934 54.840 0.020 0.000 0.748 268 L CB -0.733 41.312 42.059 -0.023 0.000 0.891 268 L HN 0.177 nan 8.230 nan 0.000 0.431 269 K N -0.077 120.329 120.400 0.009 0.000 2.020 269 K HA -0.183 4.137 4.320 0.000 0.000 0.212 269 K C 2.055 178.653 176.600 -0.003 0.000 1.050 269 K CA 2.098 58.383 56.287 -0.004 0.000 0.929 269 K CB -0.860 31.648 32.500 0.014 0.000 0.714 269 K HN 0.443 nan 8.250 nan 0.000 0.443 270 L N -0.152 121.091 121.223 0.033 0.000 2.043 270 L HA -0.223 4.117 4.340 0.000 0.000 0.212 270 L C 2.460 179.345 176.870 0.024 0.000 1.075 270 L CA 1.524 56.382 54.840 0.030 0.000 0.752 270 L CB -0.664 41.440 42.059 0.074 0.000 0.891 270 L HN 0.307 nan 8.230 nan 0.000 0.432 271 A N -1.051 121.790 122.820 0.036 0.000 1.902 271 A HA -0.234 4.086 4.320 0.000 0.000 0.217 271 A C 2.526 180.075 177.584 -0.060 0.000 1.181 271 A CA 1.976 54.018 52.037 0.009 0.000 0.623 271 A CB -0.736 18.243 19.000 -0.035 0.000 0.818 271 A HN 0.383 nan 8.150 nan 0.000 0.443 272 S N -0.210 115.434 115.700 -0.094 0.000 2.351 272 S HA -0.176 4.294 4.470 0.000 0.000 0.220 272 S C 1.934 176.504 174.600 -0.051 0.000 1.035 272 S CA 1.694 59.842 58.200 -0.087 0.000 1.031 272 S CB -0.559 62.592 63.200 -0.082 0.000 0.928 272 S HN 0.473 nan 8.310 nan 0.000 0.433 273 I N 0.875 121.422 120.570 -0.038 0.000 2.090 273 I HA -0.167 4.003 4.170 0.000 0.000 0.236 273 I C 2.382 178.484 176.117 -0.024 0.000 1.064 273 I CA 0.961 62.242 61.300 -0.031 0.000 1.324 273 I CB -0.530 37.450 38.000 -0.034 0.000 1.044 273 I HN 0.305 nan 8.210 nan 0.000 0.399 274 L N 1.173 122.386 121.223 -0.017 0.000 2.051 274 L HA -0.264 4.076 4.340 0.000 0.000 0.214 274 L C 2.659 179.528 176.870 -0.002 0.000 1.076 274 L CA 2.249 57.086 54.840 -0.004 0.000 0.758 274 L CB -1.255 40.811 42.059 0.011 0.000 0.890 274 L HN 0.285 nan 8.230 nan 0.000 0.433 275 A N -1.010 121.805 122.820 -0.009 0.000 1.908 275 A HA -0.244 4.076 4.320 0.000 0.000 0.218 275 A C 2.270 179.848 177.584 -0.011 0.000 1.181 275 A CA 1.942 53.973 52.037 -0.010 0.000 0.627 275 A CB -0.407 18.576 19.000 -0.028 0.000 0.818 275 A HN 0.503 nan 8.150 nan 0.000 0.445 276 K N -0.434 119.956 120.400 -0.016 0.000 2.103 276 K HA 0.065 4.385 4.320 0.000 0.000 0.204 276 K C 1.837 178.432 176.600 -0.009 0.000 1.052 276 K CA 1.084 57.362 56.287 -0.015 0.000 0.945 276 K CB -0.371 32.117 32.500 -0.019 0.000 0.722 276 K HN 0.469 nan 8.250 nan 0.000 0.443 277 L N 0.584 121.802 121.223 -0.008 0.000 2.141 277 L HA -0.059 4.281 4.340 0.000 0.000 0.209 277 L C 2.267 179.138 176.870 0.002 0.000 1.094 277 L CA 0.721 55.559 54.840 -0.004 0.000 0.763 277 L CB -0.199 41.858 42.059 -0.004 0.000 0.908 277 L HN 0.195 nan 8.230 nan 0.000 0.437 278 M N -0.910 118.692 119.600 0.003 0.000 2.495 278 M HA 0.033 4.513 4.480 0.000 0.000 0.237 278 M C 0.755 177.058 176.300 0.005 0.000 1.131 278 M CA 0.302 55.606 55.300 0.007 0.000 1.032 278 M CB -0.402 32.205 32.600 0.011 0.000 1.513 278 M HN 0.293 nan 8.290 nan 0.000 0.488 279 N N 0.585 119.286 118.700 0.001 0.000 2.900 279 N HA -0.174 4.566 4.740 0.000 0.000 0.240 279 N C -0.482 175.029 175.510 0.001 0.000 0.953 279 N CA 0.500 53.550 53.050 0.000 0.000 0.950 279 N CB -0.906 37.582 38.487 0.001 0.000 1.102 279 N HN 0.204 nan 8.380 nan 0.000 0.593 280 L N 1.653 122.878 121.223 0.003 0.000 2.476 280 L HA 0.361 4.701 4.340 0.000 0.000 0.255 280 L C -1.174 175.697 176.870 0.001 0.000 1.218 280 L CA -0.872 53.971 54.840 0.006 0.000 0.819 280 L CB -0.378 41.689 42.059 0.013 0.000 1.119 280 L HN 0.070 nan 8.230 nan 0.000 0.485 281 P HA 0.164 nan 4.420 nan 0.000 0.275 281 P C -1.092 176.202 177.300 -0.010 0.000 1.227 281 P CA -0.546 62.553 63.100 -0.002 0.000 0.781 281 P CB 0.717 32.419 31.700 0.005 0.000 0.906 282 A N 5.752 128.558 122.820 -0.024 0.000 2.565 282 A HA 0.232 4.552 4.320 0.000 0.000 0.237 282 A C -1.354 176.193 177.584 -0.062 0.000 1.053 282 A CA -0.705 51.302 52.037 -0.051 0.000 0.755 282 A CB -1.372 17.596 19.000 -0.053 0.000 0.980 282 A HN 0.510 nan 8.150 nan 0.000 0.506 283 P HA 0.000 nan 4.420 nan 0.000 0.270 283 P C -0.627 176.595 177.300 -0.130 0.000 1.223 283 P CA -0.448 62.549 63.100 -0.170 0.000 0.785 283 P CB 0.497 31.839 31.700 -0.597 0.000 0.923 284 N N 1.362 120.072 118.700 0.017 0.000 2.767 284 N HA 0.257 4.997 4.740 0.000 0.000 0.238 284 N C -1.231 174.335 175.510 0.093 0.000 1.083 284 N CA -0.598 52.481 53.050 0.049 0.000 0.964 284 N CB -0.475 38.065 38.487 0.088 0.000 1.252 284 N HN 0.414 nan 8.380 nan 0.000 0.512 285 P HA 0.000 nan 4.420 nan 0.000 0.216 285 P CA 0.000 63.119 63.100 0.032 0.000 0.800 285 P CB 0.000 31.696 31.700 -0.007 0.000 0.726