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 2zud_1_B DATA FIRST_RESID 12 DATA SEQUENCE KTINDLPGIS QTVINKLIEA GYSSLETLAV ASPQDLSVAA GIPLSTAQKI DATA SEQUENCE IKEARDALDI RFKTALEVKK ERMNVKKIST GSQALDGLLA GGIETRTMTE DATA SEQUENCE FFGEFGSGKT QLCHQLSVNV QLPPEKGGLS GKAVYIDTEG TFRWERIENM DATA SEQUENCE AKALGLDIDN VMNNIYYIRA INTDHQIAIV DDLQELVSKD PSIKLIVVDS DATA SEQUENCE VTSHFRAEYP GRENLAVRQQ KLNKHLHQLT RLAEVYDIAV IITNQVMAXX DATA SEQUENCE XXXXXXXXXX XXXHTLYHVP GIRIQLKKSR GNRRIARVVD APHLPEGEVV DATA SEQUENCE FALTEEGIRD AE 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 12 K HA 0.000 nan 4.320 nan 0.000 0.191 12 K C 0.000 176.610 176.600 0.017 0.000 0.988 12 K CA 0.000 56.293 56.287 0.010 0.000 0.838 12 K CB 0.000 32.504 32.500 0.007 0.000 1.064 13 T N 0.529 115.097 114.554 0.022 0.000 0.541 13 T HA -0.147 4.204 4.350 0.001 0.000 0.774 13 T C 1.227 175.945 174.700 0.030 0.000 0.992 13 T CA 1.031 63.149 62.100 0.030 0.000 4.077 13 T CB -0.295 68.593 68.868 0.033 0.000 2.303 13 T HN 0.619 nan 8.240 nan 0.000 0.398 14 I N 2.675 123.268 120.570 0.037 0.000 2.163 14 I HA -0.209 3.961 4.170 0.001 0.000 0.243 14 I C 2.155 178.290 176.117 0.029 0.000 1.085 14 I CA 2.185 63.507 61.300 0.036 0.000 1.347 14 I CB -0.798 37.231 38.000 0.047 0.000 1.044 14 I HN 0.805 nan 8.210 nan 0.000 0.408 15 N N 1.135 119.854 118.700 0.032 0.000 2.503 15 N HA -0.233 4.508 4.740 0.001 0.000 0.189 15 N C 0.722 176.242 175.510 0.017 0.000 1.048 15 N CA 1.737 54.803 53.050 0.027 0.000 0.905 15 N CB -0.952 37.555 38.487 0.033 0.000 0.951 15 N HN 0.525 nan 8.380 nan 0.000 0.446 16 D N -0.573 119.837 120.400 0.017 0.000 2.328 16 D HA 0.182 4.822 4.640 0.001 0.000 0.221 16 D C -0.267 176.039 176.300 0.010 0.000 1.072 16 D CA -0.129 53.878 54.000 0.011 0.000 0.850 16 D CB 0.140 40.947 40.800 0.011 0.000 0.922 16 D HN 0.274 nan 8.370 nan 0.000 0.516 17 L N 1.715 122.945 121.223 0.011 0.000 2.410 17 L HA 0.222 4.562 4.340 0.001 0.000 0.273 17 L C -1.874 175.000 176.870 0.006 0.000 1.144 17 L CA -1.621 53.224 54.840 0.009 0.000 0.863 17 L CB 0.545 42.610 42.059 0.010 0.000 1.140 17 L HN -0.193 nan 8.230 nan 0.000 0.463 18 P HA 0.000 nan 4.420 nan 0.000 0.270 18 P C 0.464 177.765 177.300 0.002 0.000 1.223 18 P CA 0.064 63.165 63.100 0.003 0.000 0.785 18 P CB 0.492 32.194 31.700 0.003 0.000 0.923 19 G N 1.191 109.992 108.800 0.001 0.000 2.467 19 G HA2 -0.259 3.701 3.960 0.001 0.000 0.302 19 G HA3 -0.259 3.701 3.960 0.001 0.000 0.302 19 G C -0.025 174.875 174.900 -0.001 0.000 0.930 19 G CA 0.266 45.366 45.100 -0.000 0.000 1.008 19 G HN 0.554 nan 8.290 nan 0.000 0.512 20 I N 0.514 121.084 120.570 0.000 0.000 2.498 20 I HA 0.491 4.662 4.170 0.001 0.000 0.290 20 I C 0.676 176.794 176.117 0.001 0.000 1.032 20 I CA -0.832 60.468 61.300 -0.000 0.000 1.073 20 I CB 1.673 39.673 38.000 0.001 0.000 1.251 20 I HN 0.241 nan 8.210 nan 0.000 0.426 21 S N 4.739 120.440 115.700 0.000 0.000 2.564 21 S HA 0.070 4.540 4.470 0.001 0.000 0.278 21 S C 0.533 175.136 174.600 0.006 0.000 1.333 21 S CA -0.446 57.756 58.200 0.003 0.000 1.048 21 S CB 1.583 64.783 63.200 0.001 0.000 0.900 21 S HN 0.757 nan 8.310 nan 0.000 0.505 22 Q N 1.963 121.769 119.800 0.009 0.000 2.488 22 Q HA 0.012 4.353 4.340 0.001 0.000 0.211 22 Q C 1.414 177.424 176.000 0.016 0.000 0.967 22 Q CA 1.451 57.264 55.803 0.016 0.000 0.926 22 Q CB -0.715 28.035 28.738 0.019 0.000 0.992 22 Q HN 0.890 nan 8.270 nan 0.000 0.506 23 T N -0.836 113.725 114.554 0.011 0.000 2.809 23 T HA -0.084 4.266 4.350 0.001 0.000 0.260 23 T C 1.717 176.421 174.700 0.008 0.000 1.039 23 T CA 1.403 63.510 62.100 0.010 0.000 1.141 23 T CB -0.364 68.508 68.868 0.006 0.000 0.869 23 T HN 0.355 nan 8.240 nan 0.000 0.437 24 V N 0.576 120.492 119.914 0.003 0.000 2.515 24 V HA -0.020 4.101 4.120 0.001 0.000 0.250 24 V C 2.253 178.349 176.094 0.003 0.000 1.058 24 V CA 1.220 63.518 62.300 -0.003 0.000 1.064 24 V CB -1.216 30.600 31.823 -0.012 0.000 0.675 24 V HN 0.459 nan 8.190 nan 0.000 0.461 25 I N 1.485 122.061 120.570 0.011 0.000 2.479 25 I HA -0.267 3.904 4.170 0.001 0.000 0.258 25 I C 2.255 178.389 176.117 0.029 0.000 1.165 25 I CA 2.248 63.560 61.300 0.021 0.000 1.422 25 I CB -0.535 37.480 38.000 0.025 0.000 1.087 25 I HN 0.456 nan 8.210 nan 0.000 0.441 26 N N 0.642 119.357 118.700 0.026 0.000 2.278 26 N HA -0.068 4.673 4.740 0.001 0.000 0.181 26 N C 1.564 177.094 175.510 0.032 0.000 1.023 26 N CA 0.750 53.819 53.050 0.030 0.000 0.862 26 N CB -0.057 38.446 38.487 0.026 0.000 1.003 26 N HN 0.158 nan 8.380 nan 0.000 0.431 27 K N 0.423 120.836 120.400 0.021 0.000 2.360 27 K HA -0.010 4.310 4.320 0.001 0.000 0.201 27 K C 1.337 177.951 176.600 0.024 0.000 1.046 27 K CA 0.612 56.909 56.287 0.018 0.000 0.945 27 K CB -0.007 32.494 32.500 0.001 0.000 0.750 27 K HN 0.235 nan 8.250 nan 0.000 0.464 28 L N 0.096 121.336 121.223 0.028 0.000 2.202 28 L HA 0.007 4.348 4.340 0.001 0.000 0.205 28 L C 1.982 178.933 176.870 0.136 0.000 1.083 28 L CA 0.657 55.526 54.840 0.049 0.000 0.790 28 L CB -0.017 42.056 42.059 0.024 0.000 0.942 28 L HN 0.131 nan 8.230 nan 0.000 0.452 29 I N -0.927 119.700 120.570 0.094 0.000 2.876 29 I HA -0.103 4.067 4.170 0.001 0.000 0.264 29 I C 1.946 178.112 176.117 0.082 0.000 1.204 29 I CA 0.470 61.825 61.300 0.091 0.000 1.485 29 I CB -0.032 38.006 38.000 0.064 0.000 1.103 29 I HN 0.152 nan 8.210 nan 0.000 0.446 30 E N 1.129 121.374 120.200 0.074 0.000 2.442 30 E HA 0.099 4.450 4.350 0.001 0.000 0.195 30 E C 1.875 178.524 176.600 0.081 0.000 1.030 30 E CA 0.498 56.935 56.400 0.062 0.000 0.869 30 E CB 0.344 30.071 29.700 0.044 0.000 0.857 30 E HN 0.419 nan 8.360 nan 0.000 0.505 31 A N -0.301 122.598 122.820 0.132 0.000 2.267 31 A HA 0.416 4.736 4.320 0.001 0.000 0.213 31 A C 1.527 179.250 177.584 0.232 0.000 1.192 31 A CA 0.798 52.950 52.037 0.193 0.000 0.851 31 A CB 0.219 19.351 19.000 0.220 0.000 0.881 31 A HN 0.201 nan 8.150 nan 0.000 0.494 32 G N -2.074 106.820 108.800 0.156 0.000 2.144 32 G HA2 -0.235 3.725 3.960 0.001 0.000 0.218 32 G HA3 -0.235 3.725 3.960 0.001 0.000 0.218 32 G C -0.245 174.572 174.900 -0.137 0.000 0.988 32 G CA 0.072 45.167 45.100 -0.008 0.000 0.659 32 G HN 0.375 nan 8.290 nan 0.000 0.522 33 Y N 2.055 122.362 120.300 0.011 0.000 2.880 33 Y HA 0.498 5.048 4.550 0.001 0.000 0.329 33 Y C 1.657 177.565 175.900 0.014 0.000 1.156 33 Y CA 0.089 58.195 58.100 0.011 0.000 1.348 33 Y CB 0.850 39.316 38.460 0.011 0.000 1.280 33 Y HN 0.147 nan 8.280 nan 0.000 0.516 34 S N -0.242 115.499 115.700 0.068 0.000 2.371 34 S HA -0.049 4.421 4.470 0.001 0.000 0.221 34 S C 0.886 175.521 174.600 0.057 0.000 1.036 34 S CA 0.483 58.718 58.200 0.058 0.000 0.965 34 S CB -0.136 63.080 63.200 0.027 0.000 0.845 34 S HN 0.558 nan 8.310 nan 0.000 0.475 35 S N 1.328 117.053 115.700 0.042 0.000 2.616 35 S HA 0.520 4.991 4.470 0.001 0.000 0.277 35 S C 0.986 175.620 174.600 0.056 0.000 1.234 35 S CA -0.800 57.423 58.200 0.039 0.000 1.028 35 S CB 0.798 64.010 63.200 0.020 0.000 0.988 35 S HN 0.238 nan 8.310 nan 0.000 0.522 36 L N 1.120 122.370 121.223 0.046 0.000 2.046 36 L HA -0.133 4.208 4.340 0.001 0.000 0.208 36 L C 2.857 179.755 176.870 0.047 0.000 1.077 36 L CA 1.903 56.772 54.840 0.047 0.000 0.747 36 L CB -0.946 41.132 42.059 0.032 0.000 0.896 36 L HN 0.933 nan 8.230 nan 0.000 0.432 37 E N -0.688 119.532 120.200 0.033 0.000 2.209 37 E HA -0.230 4.121 4.350 0.001 0.000 0.196 37 E C 1.888 178.510 176.600 0.036 0.000 0.993 37 E CA 1.739 58.156 56.400 0.027 0.000 0.819 37 E CB -0.458 29.252 29.700 0.015 0.000 0.745 37 E HN 0.253 nan 8.360 nan 0.000 0.477 38 T N 0.651 115.230 114.554 0.042 0.000 2.904 38 T HA 0.036 4.387 4.350 0.001 0.000 0.267 38 T C 1.683 176.458 174.700 0.124 0.000 1.059 38 T CA 0.646 62.772 62.100 0.045 0.000 1.137 38 T CB -0.072 68.789 68.868 -0.011 0.000 0.879 38 T HN 0.137 nan 8.240 nan 0.000 0.467 39 L N 0.532 121.845 121.223 0.150 0.000 2.023 39 L HA 0.063 4.403 4.340 0.001 0.000 0.205 39 L C 2.959 179.884 176.870 0.092 0.000 1.073 39 L CA 1.048 55.986 54.840 0.162 0.000 0.745 39 L CB -0.593 41.538 42.059 0.120 0.000 0.900 39 L HN 0.196 nan 8.230 nan 0.000 0.435 40 A N -0.194 122.664 122.820 0.064 0.000 2.104 40 A HA -0.203 4.117 4.320 0.001 0.000 0.223 40 A C 1.865 179.475 177.584 0.044 0.000 1.164 40 A CA 2.204 54.267 52.037 0.044 0.000 0.659 40 A CB -0.750 18.270 19.000 0.032 0.000 0.808 40 A HN 0.438 nan 8.150 nan 0.000 0.465 41 V N -5.342 114.604 119.914 0.054 0.000 3.432 41 V HA 0.692 4.812 4.120 0.001 0.000 0.298 41 V C 0.870 177.000 176.094 0.061 0.000 1.464 41 V CA -0.021 62.309 62.300 0.049 0.000 1.046 41 V CB -0.970 30.878 31.823 0.040 0.000 0.887 41 V HN 0.602 nan 8.190 nan 0.000 0.441 42 A N 0.931 123.803 122.820 0.086 0.000 2.310 42 A HA 0.657 4.978 4.320 0.001 0.000 0.260 42 A C 0.511 178.132 177.584 0.063 0.000 1.112 42 A CA 0.532 52.633 52.037 0.108 0.000 0.804 42 A CB 0.572 19.690 19.000 0.197 0.000 1.081 42 A HN 0.754 nan 8.150 nan 0.000 0.499 43 S N 0.271 116.005 115.700 0.057 0.000 2.438 43 S HA 0.437 4.907 4.470 0.001 0.000 0.293 43 S C -1.770 172.835 174.600 0.007 0.000 1.141 43 S CA -1.462 56.756 58.200 0.030 0.000 1.080 43 S CB 0.669 63.888 63.200 0.031 0.000 0.978 43 S HN 0.370 nan 8.310 nan 0.000 0.479 44 P HA -0.205 nan 4.420 nan 0.000 0.216 44 P C 1.498 178.783 177.300 -0.025 0.000 1.154 44 P CA 1.209 64.296 63.100 -0.022 0.000 0.865 44 P CB 0.109 31.801 31.700 -0.013 0.000 0.789 45 Q N -0.102 119.692 119.800 -0.010 0.000 1.956 45 Q HA -0.254 4.086 4.340 0.001 0.000 0.208 45 Q C 1.638 177.632 176.000 -0.009 0.000 0.998 45 Q CA 2.481 58.280 55.803 -0.007 0.000 0.855 45 Q CB -0.648 28.091 28.738 0.002 0.000 0.928 45 Q HN 0.194 nan 8.270 nan 0.000 0.418 46 D N -0.019 120.383 120.400 0.005 0.000 2.149 46 D HA -0.174 4.466 4.640 0.001 0.000 0.198 46 D C 1.682 177.976 176.300 -0.011 0.000 0.990 46 D CA 0.947 54.957 54.000 0.017 0.000 0.839 46 D CB -0.134 40.697 40.800 0.051 0.000 0.948 46 D HN 0.202 nan 8.370 nan 0.000 0.460 47 L N 0.205 121.391 121.223 -0.061 0.000 2.131 47 L HA -0.096 4.244 4.340 0.001 0.000 0.210 47 L C 2.067 178.845 176.870 -0.153 0.000 1.092 47 L CA 1.413 56.135 54.840 -0.197 0.000 0.759 47 L CB -0.703 41.217 42.059 -0.232 0.000 0.903 47 L HN -0.021 nan 8.230 nan 0.000 0.435 48 S N -1.648 114.002 115.700 -0.084 0.000 2.383 48 S HA -0.110 4.361 4.470 0.001 0.000 0.227 48 S C 1.817 176.392 174.600 -0.042 0.000 1.026 48 S CA 1.453 59.617 58.200 -0.059 0.000 0.981 48 S CB -0.281 62.897 63.200 -0.037 0.000 0.818 48 S HN 0.305 nan 8.310 nan 0.000 0.472 49 V N 1.760 121.658 119.914 -0.027 0.000 2.379 49 V HA 0.121 4.241 4.120 0.001 0.000 0.243 49 V C 2.956 179.049 176.094 -0.002 0.000 1.035 49 V CA 1.347 63.641 62.300 -0.009 0.000 1.035 49 V CB -1.337 30.488 31.823 0.004 0.000 0.673 49 V HN 0.572 nan 8.190 nan 0.000 0.457 50 A N 0.180 123.001 122.820 0.002 0.000 1.902 50 A HA -0.014 4.306 4.320 0.001 0.000 0.217 50 A C 2.219 179.811 177.584 0.014 0.000 1.181 50 A CA 2.096 54.155 52.037 0.036 0.000 0.623 50 A CB -0.553 18.512 19.000 0.109 0.000 0.818 50 A HN 0.579 nan 8.150 nan 0.000 0.443 51 A N -1.889 120.898 122.820 -0.056 0.000 2.220 51 A HA 0.449 4.769 4.320 0.001 0.000 0.211 51 A C 1.551 179.115 177.584 -0.033 0.000 1.176 51 A CA 1.039 53.043 52.037 -0.056 0.000 0.834 51 A CB -0.742 18.176 19.000 -0.137 0.000 0.868 51 A HN 1.950 nan 8.150 nan 0.000 0.488 52 G N -0.074 108.708 108.800 -0.030 0.000 2.385 52 G HA2 -0.190 3.771 3.960 0.001 0.000 0.294 52 G HA3 -0.190 3.771 3.960 0.001 0.000 0.294 52 G C -0.269 174.615 174.900 -0.026 0.000 1.070 52 G CA 0.555 45.643 45.100 -0.019 0.000 1.172 52 G HN 0.510 nan 8.290 nan 0.000 0.516 53 I N -0.050 120.498 120.570 -0.037 0.000 2.730 53 I HA 0.358 4.529 4.170 0.001 0.000 0.298 53 I C -2.264 173.834 176.117 -0.032 0.000 1.089 53 I CA -2.857 58.420 61.300 -0.037 0.000 1.041 53 I CB 2.609 40.575 38.000 -0.056 0.000 1.235 53 I HN -0.095 nan 8.210 nan 0.000 0.423 54 P HA 0.004 nan 4.420 nan 0.000 0.264 54 P C 0.618 177.903 177.300 -0.024 0.000 1.193 54 P CA -0.156 62.932 63.100 -0.020 0.000 0.763 54 P CB 0.573 32.264 31.700 -0.015 0.000 0.810 55 L N 4.388 125.599 121.223 -0.020 0.000 2.089 55 L HA -0.287 4.053 4.340 0.001 0.000 0.213 55 L C 2.173 179.031 176.870 -0.019 0.000 1.079 55 L CA 2.615 57.443 54.840 -0.020 0.000 0.758 55 L CB -1.259 40.792 42.059 -0.014 0.000 0.891 55 L HN 0.447 nan 8.230 nan 0.000 0.433 56 S N -3.157 112.534 115.700 -0.015 0.000 2.423 56 S HA -0.159 4.312 4.470 0.001 0.000 0.231 56 S C 1.758 176.349 174.600 -0.015 0.000 1.014 56 S CA 1.437 59.630 58.200 -0.012 0.000 0.965 56 S CB -0.895 62.300 63.200 -0.009 0.000 0.785 56 S HN 0.544 nan 8.310 nan 0.000 0.495 57 T N 2.097 116.639 114.554 -0.020 0.000 2.978 57 T HA 0.329 4.679 4.350 0.001 0.000 0.262 57 T C 2.231 176.912 174.700 -0.031 0.000 1.063 57 T CA 0.824 62.910 62.100 -0.023 0.000 1.140 57 T CB -0.627 68.226 68.868 -0.025 0.000 0.886 57 T HN 0.584 nan 8.240 nan 0.000 0.470 58 A N 2.943 125.738 122.820 -0.040 0.000 1.841 58 A HA -0.228 4.093 4.320 0.001 0.000 0.216 58 A C 2.337 179.899 177.584 -0.037 0.000 1.199 58 A CA 1.855 53.858 52.037 -0.055 0.000 0.621 58 A CB -0.964 17.999 19.000 -0.062 0.000 0.835 58 A HN 0.690 nan 8.150 nan 0.000 0.445 59 Q N -0.487 119.298 119.800 -0.025 0.000 2.449 59 Q HA -0.198 4.142 4.340 0.001 0.000 0.214 59 Q C 1.799 177.794 176.000 -0.009 0.000 0.986 59 Q CA 1.728 57.523 55.803 -0.013 0.000 0.893 59 Q CB -0.318 28.416 28.738 -0.008 0.000 0.940 59 Q HN 0.749 nan 8.270 nan 0.000 0.477 60 K N 1.378 121.770 120.400 -0.013 0.000 2.063 60 K HA 0.005 4.326 4.320 0.001 0.000 0.204 60 K C 2.021 178.616 176.600 -0.008 0.000 1.039 60 K CA 0.586 56.868 56.287 -0.008 0.000 0.957 60 K CB 0.018 32.513 32.500 -0.009 0.000 0.764 60 K HN 0.191 nan 8.250 nan 0.000 0.447 61 I N 1.702 122.263 120.570 -0.016 0.000 2.236 61 I HA -0.330 3.841 4.170 0.001 0.000 0.249 61 I C 2.237 178.351 176.117 -0.005 0.000 1.102 61 I CA 1.375 62.666 61.300 -0.014 0.000 1.365 61 I CB -0.291 37.688 38.000 -0.034 0.000 1.051 61 I HN 0.234 nan 8.210 nan 0.000 0.420 62 I N 0.391 120.956 120.570 -0.008 0.000 2.353 62 I HA -0.242 3.928 4.170 0.001 0.000 0.248 62 I C 2.652 178.776 176.117 0.011 0.000 1.119 62 I CA 1.166 62.469 61.300 0.006 0.000 1.417 62 I CB -0.354 37.648 38.000 0.004 0.000 1.078 62 I HN 0.216 nan 8.210 nan 0.000 0.421 63 K N 1.500 121.904 120.400 0.007 0.000 2.002 63 K HA -0.198 4.123 4.320 0.001 0.000 0.209 63 K C 1.918 178.525 176.600 0.011 0.000 1.048 63 K CA 1.611 57.904 56.287 0.010 0.000 0.930 63 K CB -0.015 32.489 32.500 0.007 0.000 0.714 63 K HN 0.282 nan 8.250 nan 0.000 0.438 64 E N -0.118 120.087 120.200 0.008 0.000 2.204 64 E HA -0.176 4.174 4.350 0.001 0.000 0.195 64 E C 1.872 178.479 176.600 0.012 0.000 0.990 64 E CA 0.895 57.301 56.400 0.009 0.000 0.821 64 E CB -0.036 29.668 29.700 0.006 0.000 0.750 64 E HN 0.439 nan 8.360 nan 0.000 0.477 65 A N 1.543 124.372 122.820 0.015 0.000 1.872 65 A HA -0.128 4.193 4.320 0.001 0.000 0.214 65 A C 2.115 179.711 177.584 0.020 0.000 1.187 65 A CA 0.992 53.042 52.037 0.021 0.000 0.614 65 A CB -0.315 18.703 19.000 0.030 0.000 0.826 65 A HN 0.040 nan 8.150 nan 0.000 0.442 66 R N -0.399 120.113 120.500 0.019 0.000 2.081 66 R HA -0.189 4.151 4.340 0.001 0.000 0.235 66 R C 1.450 177.757 176.300 0.012 0.000 1.131 66 R CA 1.923 58.034 56.100 0.018 0.000 0.960 66 R CB -0.370 29.942 30.300 0.022 0.000 0.856 66 R HN 0.450 nan 8.270 nan 0.000 0.436 67 D N -0.201 120.206 120.400 0.013 0.000 2.178 67 D HA -0.067 4.573 4.640 0.001 0.000 0.202 67 D C 1.502 177.806 176.300 0.006 0.000 0.974 67 D CA 1.281 55.287 54.000 0.010 0.000 0.841 67 D CB 0.036 40.843 40.800 0.011 0.000 0.953 67 D HN 0.376 nan 8.370 nan 0.000 0.478 68 A N -0.012 122.813 122.820 0.007 0.000 2.119 68 A HA -0.048 4.272 4.320 0.001 0.000 0.217 68 A C 1.866 179.450 177.584 0.001 0.000 1.153 68 A CA 0.445 52.486 52.037 0.006 0.000 0.692 68 A CB -0.308 18.699 19.000 0.010 0.000 0.799 68 A HN 0.195 nan 8.150 nan 0.000 0.458 69 L N -0.475 120.746 121.223 -0.002 0.000 2.201 69 L HA -0.084 4.256 4.340 0.001 0.000 0.212 69 L C 0.659 177.516 176.870 -0.022 0.000 1.105 69 L CA 1.740 56.574 54.840 -0.010 0.000 0.775 69 L CB -1.165 40.886 42.059 -0.013 0.000 0.913 69 L HN 0.648 nan 8.230 nan 0.000 0.440 70 D N 1.348 121.734 120.400 -0.024 0.000 2.778 70 D HA -0.179 4.462 4.640 0.001 0.000 0.246 70 D C 0.006 176.267 176.300 -0.065 0.000 1.107 70 D CA 0.144 54.125 54.000 -0.031 0.000 0.732 70 D CB -0.686 40.103 40.800 -0.019 0.000 1.055 70 D HN 0.234 nan 8.370 nan 0.000 0.429 71 I N -0.586 119.929 120.570 -0.092 0.000 2.322 71 I HA 0.560 4.730 4.170 0.001 0.000 0.292 71 I C 0.190 176.170 176.117 -0.229 0.000 1.060 71 I CA -0.315 60.870 61.300 -0.191 0.000 1.309 71 I CB 0.631 38.500 38.000 -0.219 0.000 1.415 71 I HN 0.106 nan 8.210 nan 0.000 0.492 72 R N 5.838 126.186 120.500 -0.253 0.000 2.439 72 R HA 0.491 4.831 4.340 0.001 0.000 0.310 72 R C -1.547 174.620 176.300 -0.221 0.000 0.955 72 R CA -0.588 55.412 56.100 -0.166 0.000 0.853 72 R CB 0.858 31.120 30.300 -0.063 0.000 1.171 72 R HN 0.492 nan 8.270 nan 0.000 0.449 73 F N 4.476 124.431 119.950 0.008 0.000 2.566 73 F HA 0.307 4.835 4.527 0.001 0.000 0.349 73 F C 0.775 176.578 175.800 0.005 0.000 1.245 73 F CA -0.078 57.926 58.000 0.007 0.000 1.169 73 F CB 0.406 39.410 39.000 0.006 0.000 1.470 73 F HN 0.186 nan 8.300 nan 0.000 0.634 74 K N 0.876 121.346 120.400 0.117 0.000 2.126 74 K HA 0.206 4.527 4.320 0.001 0.000 0.257 74 K C 0.566 177.215 176.600 0.082 0.000 1.007 74 K CA -0.541 55.792 56.287 0.078 0.000 0.928 74 K CB 0.998 33.518 32.500 0.034 0.000 1.013 74 K HN 0.318 nan 8.250 nan 0.000 0.473 75 T N 0.366 114.953 114.554 0.057 0.000 2.913 75 T HA 0.171 4.522 4.350 0.001 0.000 0.297 75 T C 1.283 176.004 174.700 0.036 0.000 1.029 75 T CA -0.054 62.073 62.100 0.045 0.000 1.104 75 T CB 1.026 69.913 68.868 0.032 0.000 0.964 75 T HN 0.597 nan 8.240 nan 0.000 0.532 76 A N 4.319 127.159 122.820 0.033 0.000 1.978 76 A HA -0.034 4.286 4.320 0.001 0.000 0.220 76 A C 2.052 179.647 177.584 0.018 0.000 1.170 76 A CA 1.651 53.704 52.037 0.026 0.000 0.636 76 A CB -0.754 18.260 19.000 0.023 0.000 0.810 76 A HN 0.783 nan 8.150 nan 0.000 0.448 77 L N -0.137 121.096 121.223 0.016 0.000 2.005 77 L HA -0.081 4.259 4.340 0.001 0.000 0.207 77 L C 2.238 179.113 176.870 0.009 0.000 1.072 77 L CA 2.639 57.486 54.840 0.011 0.000 0.744 77 L CB -0.719 41.346 42.059 0.010 0.000 0.895 77 L HN 0.561 nan 8.230 nan 0.000 0.433 78 E N -0.982 119.225 120.200 0.011 0.000 2.153 78 E HA -0.187 4.164 4.350 0.001 0.000 0.194 78 E C 2.010 178.613 176.600 0.004 0.000 0.988 78 E CA 1.493 57.898 56.400 0.007 0.000 0.811 78 E CB 0.037 29.742 29.700 0.009 0.000 0.746 78 E HN 0.441 nan 8.360 nan 0.000 0.466 79 V N 1.435 121.354 119.914 0.008 0.000 2.307 79 V HA -0.260 3.861 4.120 0.001 0.000 0.245 79 V C 2.504 178.600 176.094 0.003 0.000 1.045 79 V CA 2.114 64.418 62.300 0.005 0.000 1.024 79 V CB -0.600 31.230 31.823 0.011 0.000 0.651 79 V HN 0.279 nan 8.190 nan 0.000 0.449 80 K N 0.002 120.405 120.400 0.005 0.000 2.103 80 K HA -0.248 4.073 4.320 0.001 0.000 0.207 80 K C 2.252 178.852 176.600 0.000 0.000 1.048 80 K CA 1.346 57.635 56.287 0.004 0.000 0.930 80 K CB -0.065 32.438 32.500 0.005 0.000 0.716 80 K HN 0.237 nan 8.250 nan 0.000 0.444 81 K N 1.133 121.533 120.400 -0.001 0.000 2.097 81 K HA -0.136 4.185 4.320 0.001 0.000 0.206 81 K C 1.827 178.422 176.600 -0.008 0.000 1.049 81 K CA 1.520 57.805 56.287 -0.004 0.000 0.933 81 K CB -0.123 32.374 32.500 -0.004 0.000 0.717 81 K HN 0.413 nan 8.250 nan 0.000 0.442 82 E N 0.174 120.368 120.200 -0.010 0.000 2.338 82 E HA -0.166 4.185 4.350 0.001 0.000 0.197 82 E C 1.968 178.559 176.600 -0.014 0.000 1.007 82 E CA 0.480 56.870 56.400 -0.017 0.000 0.849 82 E CB 0.021 29.709 29.700 -0.020 0.000 0.774 82 E HN 0.040 nan 8.360 nan 0.000 0.506 83 R N 1.683 122.179 120.500 -0.007 0.000 2.093 83 R HA -0.080 4.260 4.340 0.001 0.000 0.224 83 R C 2.182 178.479 176.300 -0.004 0.000 1.101 83 R CA 1.456 57.553 56.100 -0.004 0.000 0.979 83 R CB -0.362 29.938 30.300 -0.001 0.000 0.877 83 R HN 0.250 nan 8.270 nan 0.000 0.441 84 M N -1.091 118.507 119.600 -0.003 0.000 2.319 84 M HA 0.144 4.625 4.480 0.001 0.000 0.265 84 M C 1.504 177.801 176.300 -0.005 0.000 1.068 84 M CA 1.904 57.202 55.300 -0.002 0.000 1.118 84 M CB -0.394 32.205 32.600 -0.002 0.000 1.395 84 M HN -0.040 nan 8.290 nan 0.000 0.435 85 N N 0.733 119.428 118.700 -0.009 0.000 2.331 85 N HA 0.042 4.782 4.740 0.001 0.000 0.180 85 N C -0.560 174.942 175.510 -0.013 0.000 1.019 85 N CA 0.595 53.637 53.050 -0.013 0.000 0.881 85 N CB 0.476 38.951 38.487 -0.020 0.000 0.972 85 N HN 0.314 nan 8.380 nan 0.000 0.435 86 V N -0.566 119.341 119.914 -0.011 0.000 3.007 86 V HA 0.449 4.570 4.120 0.001 0.000 0.311 86 V C -0.877 175.217 176.094 -0.001 0.000 1.120 86 V CA -0.996 61.299 62.300 -0.008 0.000 0.980 86 V CB 2.176 33.990 31.823 -0.014 0.000 1.033 86 V HN -0.106 nan 8.190 nan 0.000 0.429 87 K N 2.337 122.739 120.400 0.004 0.000 2.471 87 K HA 0.666 4.986 4.320 0.001 0.000 0.252 87 K C -1.065 175.542 176.600 0.012 0.000 0.938 87 K CA -0.429 55.864 56.287 0.008 0.000 0.796 87 K CB 1.642 34.149 32.500 0.011 0.000 1.161 87 K HN 0.684 nan 8.250 nan 0.000 0.425 88 K N 3.068 123.476 120.400 0.012 0.000 2.352 88 K HA 0.574 4.894 4.320 0.001 0.000 0.240 88 K C -0.431 176.179 176.600 0.017 0.000 1.017 88 K CA -0.989 55.307 56.287 0.016 0.000 0.851 88 K CB 1.767 34.275 32.500 0.013 0.000 1.261 88 K HN 0.405 nan 8.250 nan 0.000 0.451 89 I N 0.984 121.567 120.570 0.021 0.000 2.336 89 I HA 0.123 4.294 4.170 0.001 0.000 0.292 89 I C 0.239 176.364 176.117 0.013 0.000 0.991 89 I CA -0.527 60.785 61.300 0.021 0.000 1.227 89 I CB 1.762 39.780 38.000 0.029 0.000 1.366 89 I HN 0.455 nan 8.210 nan 0.000 0.466 90 S N 3.136 118.839 115.700 0.005 0.000 2.523 90 S HA 0.098 4.568 4.470 0.001 0.000 0.275 90 S C 1.350 175.936 174.600 -0.023 0.000 1.281 90 S CA -0.321 57.874 58.200 -0.008 0.000 1.050 90 S CB 0.907 64.103 63.200 -0.007 0.000 0.937 90 S HN 0.817 nan 8.310 nan 0.000 0.492 91 T N 2.168 116.694 114.554 -0.047 0.000 3.035 91 T HA 0.217 4.568 4.350 0.001 0.000 0.268 91 T C 1.512 176.151 174.700 -0.102 0.000 1.109 91 T CA 1.085 63.127 62.100 -0.098 0.000 1.119 91 T CB -0.594 68.175 68.868 -0.164 0.000 0.900 91 T HN 1.639 nan 8.240 nan 0.000 0.503 92 G N 0.806 109.568 108.800 -0.063 0.000 2.213 92 G HA2 -0.202 3.758 3.960 0.001 0.000 0.226 92 G HA3 -0.202 3.758 3.960 0.001 0.000 0.226 92 G C 0.278 175.156 174.900 -0.036 0.000 0.992 92 G CA 0.265 45.339 45.100 -0.044 0.000 0.632 92 G HN 1.565 nan 8.290 nan 0.000 0.511 93 S N 0.190 115.853 115.700 -0.062 0.000 2.659 93 S HA 0.620 5.091 4.470 0.001 0.000 0.312 93 S C 0.910 175.499 174.600 -0.019 0.000 1.114 93 S CA -0.176 58.011 58.200 -0.022 0.000 1.063 93 S CB 2.036 65.228 63.200 -0.014 0.000 0.996 93 S HN 0.070 nan 8.310 nan 0.000 0.478 94 Q N 2.570 122.372 119.800 0.004 0.000 2.368 94 Q HA -0.035 4.305 4.340 0.001 0.000 0.210 94 Q C 2.061 178.068 176.000 0.013 0.000 0.982 94 Q CA 1.692 57.498 55.803 0.005 0.000 0.884 94 Q CB -0.887 27.857 28.738 0.011 0.000 0.933 94 Q HN 0.926 nan 8.270 nan 0.000 0.460 95 A N 0.864 123.702 122.820 0.030 0.000 1.821 95 A HA -0.148 4.172 4.320 0.001 0.000 0.215 95 A C 2.032 179.634 177.584 0.030 0.000 1.214 95 A CA 1.268 53.335 52.037 0.050 0.000 0.608 95 A CB -0.932 18.131 19.000 0.105 0.000 0.862 95 A HN 0.340 nan 8.150 nan 0.000 0.448 96 L N 0.423 121.646 121.223 0.001 0.000 2.089 96 L HA -0.241 4.099 4.340 0.001 0.000 0.213 96 L C 1.546 178.390 176.870 -0.044 0.000 1.079 96 L CA 2.719 57.514 54.840 -0.075 0.000 0.758 96 L CB -1.118 40.746 42.059 -0.325 0.000 0.891 96 L HN 0.459 nan 8.230 nan 0.000 0.433 97 D N -1.100 119.278 120.400 -0.037 0.000 2.183 97 D HA -0.061 4.580 4.640 0.001 0.000 0.203 97 D C 2.140 178.438 176.300 -0.003 0.000 0.969 97 D CA 1.186 55.175 54.000 -0.018 0.000 0.842 97 D CB -0.332 40.458 40.800 -0.017 0.000 0.957 97 D HN 0.479 nan 8.370 nan 0.000 0.484 98 G N 0.581 109.382 108.800 0.002 0.000 2.404 98 G HA2 -0.209 3.752 3.960 0.001 0.000 0.215 98 G HA3 -0.209 3.752 3.960 0.001 0.000 0.215 98 G C 1.515 176.419 174.900 0.007 0.000 1.174 98 G CA 0.543 45.647 45.100 0.006 0.000 0.780 98 G HN 0.248 nan 8.290 nan 0.000 0.537 99 L N 0.568 121.798 121.223 0.011 0.000 2.042 99 L HA 0.076 4.416 4.340 0.001 0.000 0.210 99 L C 1.975 178.847 176.870 0.005 0.000 1.076 99 L CA 1.480 56.328 54.840 0.012 0.000 0.749 99 L CB -0.396 41.678 42.059 0.025 0.000 0.893 99 L HN 0.195 nan 8.230 nan 0.000 0.432 100 L N 0.454 121.679 121.223 0.004 0.000 2.805 100 L HA 0.350 4.690 4.340 0.001 0.000 0.237 100 L C 1.229 178.102 176.870 0.004 0.000 1.252 100 L CA 0.068 54.909 54.840 0.002 0.000 1.064 100 L CB -0.971 41.094 42.059 0.010 0.000 1.361 100 L HN 0.366 nan 8.230 nan 0.000 0.474 101 A N 0.425 123.247 122.820 0.004 0.000 2.665 101 A HA -0.137 4.183 4.320 0.001 0.000 0.301 101 A C 1.466 179.052 177.584 0.004 0.000 1.509 101 A CA 1.041 53.081 52.037 0.005 0.000 0.789 101 A CB -1.641 17.364 19.000 0.009 0.000 1.024 101 A HN 0.947 nan 8.150 nan 0.000 0.460 102 G N -3.307 105.495 108.800 0.003 0.000 2.697 102 G HA2 0.527 4.488 3.960 0.001 0.000 0.200 102 G HA3 0.527 4.488 3.960 0.001 0.000 0.200 102 G C 0.848 175.751 174.900 0.004 0.000 1.106 102 G CA 0.971 46.073 45.100 0.003 0.000 0.748 102 G HN 2.998 nan 8.290 nan 0.000 0.503 103 G N -0.757 108.048 108.800 0.008 0.000 2.343 103 G HA2 0.506 4.466 3.960 0.001 0.000 0.289 103 G HA3 0.506 4.466 3.960 0.001 0.000 0.289 103 G C -1.428 173.488 174.900 0.025 0.000 1.295 103 G CA -0.111 44.998 45.100 0.014 0.000 0.869 103 G HN 0.916 nan 8.290 nan 0.000 0.522 104 I N 1.623 122.218 120.570 0.041 0.000 2.598 104 I HA 0.247 4.417 4.170 0.001 0.000 0.284 104 I C 0.904 177.039 176.117 0.030 0.000 1.140 104 I CA 0.226 61.555 61.300 0.049 0.000 1.420 104 I CB 1.079 39.127 38.000 0.080 0.000 1.387 104 I HN 0.582 nan 8.210 nan 0.000 0.553 105 E N 4.578 124.790 120.200 0.020 0.000 2.319 105 E HA 0.400 4.751 4.350 0.001 0.000 0.268 105 E C -0.153 176.460 176.600 0.022 0.000 1.050 105 E CA -0.614 55.797 56.400 0.019 0.000 0.878 105 E CB 0.881 30.591 29.700 0.018 0.000 1.066 105 E HN 0.704 nan 8.360 nan 0.000 0.406 106 T N 0.612 115.180 114.554 0.024 0.000 2.852 106 T HA 0.331 4.682 4.350 0.001 0.000 0.281 106 T C 0.531 175.247 174.700 0.026 0.000 0.993 106 T CA -0.668 61.448 62.100 0.028 0.000 0.933 106 T CB 0.957 69.844 68.868 0.032 0.000 1.187 106 T HN 0.624 nan 8.240 nan 0.000 0.559 107 R N -1.304 119.215 120.500 0.032 0.000 4.016 107 R HA -0.144 4.197 4.340 0.001 0.000 0.385 107 R C 0.128 176.444 176.300 0.027 0.000 1.158 107 R CA 1.479 57.597 56.100 0.031 0.000 1.117 107 R CB -2.597 27.717 30.300 0.024 0.000 1.635 107 R HN 1.042 nan 8.270 nan 0.000 0.560 108 T N -1.038 113.528 114.554 0.020 0.000 2.840 108 T HA 0.587 4.938 4.350 0.001 0.000 0.317 108 T C -1.007 173.688 174.700 -0.008 0.000 1.401 108 T CA -0.535 61.569 62.100 0.007 0.000 1.028 108 T CB 1.597 70.470 68.868 0.009 0.000 1.317 108 T HN 0.208 nan 8.240 nan 0.000 0.495 109 M N 3.123 122.706 119.600 -0.029 0.000 2.238 109 M HA 0.594 5.074 4.480 0.001 0.000 0.350 109 M C -1.079 175.175 176.300 -0.077 0.000 1.138 109 M CA -0.136 55.135 55.300 -0.048 0.000 1.040 109 M CB 1.273 33.835 32.600 -0.064 0.000 1.639 109 M HN 0.669 nan 8.290 nan 0.000 0.451 110 T N 3.628 118.131 114.554 -0.086 0.000 2.824 110 T HA 0.348 4.698 4.350 0.001 0.000 0.282 110 T C -1.014 173.565 174.700 -0.201 0.000 0.993 110 T CA -0.720 61.276 62.100 -0.174 0.000 0.967 110 T CB 1.605 70.348 68.868 -0.209 0.000 0.960 110 T HN 0.695 nan 8.240 nan 0.000 0.441 111 E N 2.314 122.359 120.200 -0.258 0.000 2.204 111 E HA 0.499 4.850 4.350 0.001 0.000 0.276 111 E C -1.436 174.979 176.600 -0.309 0.000 0.974 111 E CA -0.730 55.574 56.400 -0.159 0.000 0.815 111 E CB 0.897 30.556 29.700 -0.067 0.000 1.119 111 E HN 0.496 nan 8.360 nan 0.000 0.393 112 F N 4.957 124.925 119.950 0.030 0.000 2.460 112 F HA 0.358 4.886 4.527 0.001 0.000 0.341 112 F C -0.597 175.228 175.800 0.042 0.000 1.130 112 F CA -0.887 57.098 58.000 -0.025 0.000 0.962 112 F CB 0.899 39.873 39.000 -0.043 0.000 1.171 112 F HN 0.340 nan 8.300 nan 0.000 0.436 113 F N 1.171 121.186 119.950 0.109 0.000 2.563 113 F HA 1.035 5.562 4.527 0.001 0.000 0.316 113 F C -0.302 175.540 175.800 0.070 0.000 1.076 113 F CA -1.305 56.731 58.000 0.060 0.000 0.921 113 F CB 1.828 40.823 39.000 -0.008 0.000 1.209 113 F HN 0.627 nan 8.300 nan 0.000 0.462 114 G N 1.487 110.414 108.800 0.211 0.000 2.328 114 G HA2 0.286 4.247 3.960 0.001 0.000 0.295 114 G HA3 0.286 4.247 3.960 0.001 0.000 0.295 114 G C -1.926 173.057 174.900 0.138 0.000 1.413 114 G CA -1.120 44.052 45.100 0.119 0.000 0.817 114 G HN 0.821 nan 8.290 nan 0.000 0.546 115 E N -0.449 119.823 120.200 0.121 0.000 2.422 115 E HA 0.193 4.543 4.350 0.001 0.000 0.260 115 E C -0.228 176.474 176.600 0.170 0.000 1.108 115 E CA -0.332 56.155 56.400 0.145 0.000 0.943 115 E CB 1.246 31.019 29.700 0.123 0.000 0.961 115 E HN 0.401 nan 8.360 nan 0.000 0.443 116 F N 0.933 120.910 119.950 0.044 0.000 2.593 116 F HA 0.054 4.582 4.527 0.001 0.000 0.393 116 F C 1.323 177.136 175.800 0.020 0.000 1.037 116 F CA 1.478 59.500 58.000 0.036 0.000 1.195 116 F CB 0.033 39.052 39.000 0.032 0.000 1.034 116 F HN 0.652 nan 8.300 nan 0.000 0.552 117 G N 2.701 111.486 108.800 -0.025 0.000 2.179 117 G HA2 -0.341 3.619 3.960 0.001 0.000 0.220 117 G HA3 -0.341 3.619 3.960 0.001 0.000 0.220 117 G C 0.999 175.908 174.900 0.015 0.000 0.990 117 G CA 0.382 45.518 45.100 0.061 0.000 0.646 117 G HN 1.061 nan 8.290 nan 0.000 0.517 118 S N -0.203 115.502 115.700 0.008 0.000 2.474 118 S HA 0.360 4.830 4.470 0.001 0.000 0.235 118 S C 2.181 176.782 174.600 0.003 0.000 0.997 118 S CA 1.619 59.820 58.200 0.001 0.000 0.949 118 S CB 0.072 63.281 63.200 0.015 0.000 0.766 118 S HN 2.391 nan 8.310 nan 0.000 0.517 119 G N 1.001 109.791 108.800 -0.016 0.000 2.175 119 G HA2 -0.202 3.758 3.960 0.001 0.000 0.182 119 G HA3 -0.202 3.758 3.960 0.001 0.000 0.182 119 G C 0.678 175.553 174.900 -0.042 0.000 1.003 119 G CA 0.123 45.229 45.100 0.009 0.000 0.666 119 G HN 0.482 nan 8.290 nan 0.000 0.506 120 K N 0.028 120.391 120.400 -0.061 0.000 2.002 120 K HA -0.053 4.267 4.320 0.001 0.000 0.209 120 K C 2.539 179.102 176.600 -0.063 0.000 1.048 120 K CA 1.894 58.132 56.287 -0.081 0.000 0.930 120 K CB -0.480 32.012 32.500 -0.013 0.000 0.714 120 K HN 0.265 nan 8.250 nan 0.000 0.438 121 T N 1.630 116.165 114.554 -0.032 0.000 2.607 121 T HA -0.200 4.151 4.350 0.001 0.000 0.267 121 T C 1.920 176.691 174.700 0.118 0.000 1.049 121 T CA 1.745 63.889 62.100 0.075 0.000 1.162 121 T CB -0.313 68.553 68.868 -0.004 0.000 0.863 121 T HN 0.196 nan 8.240 nan 0.000 0.424 122 Q N 0.620 120.404 119.800 -0.027 0.000 2.096 122 Q HA -0.099 4.241 4.340 0.001 0.000 0.208 122 Q C 2.206 178.204 176.000 -0.003 0.000 0.993 122 Q CA 1.209 56.981 55.803 -0.052 0.000 0.862 122 Q CB -0.871 27.832 28.738 -0.058 0.000 0.915 122 Q HN 0.321 nan 8.270 nan 0.000 0.416 123 L N -0.315 120.861 121.223 -0.077 0.000 2.042 123 L HA -0.213 4.128 4.340 0.001 0.000 0.210 123 L C 2.070 178.885 176.870 -0.092 0.000 1.076 123 L CA 1.728 56.453 54.840 -0.192 0.000 0.749 123 L CB -0.771 41.004 42.059 -0.474 0.000 0.893 123 L HN 0.361 nan 8.230 nan 0.000 0.432 124 C N -1.066 118.241 119.300 0.011 0.000 2.432 124 C HA -0.180 4.281 4.460 0.001 0.000 0.277 124 C C 2.582 177.680 174.990 0.180 0.000 1.249 124 C CA 0.938 60.016 59.018 0.099 0.000 1.725 124 C CB -1.302 26.531 27.740 0.155 0.000 2.028 124 C HN 0.645 nan 8.230 nan 0.000 0.477 125 H N -0.082 119.065 119.070 0.128 0.000 2.293 125 H HA -0.144 4.413 4.556 0.001 0.000 0.300 125 H C 2.179 177.525 175.328 0.029 0.000 1.082 125 H CA 1.962 58.051 56.048 0.070 0.000 1.308 125 H CB -0.500 29.209 29.762 -0.089 0.000 1.375 125 H HN 0.357 nan 8.280 nan 0.000 0.495 126 Q N 0.706 120.576 119.800 0.117 0.000 2.197 126 Q HA -0.112 4.228 4.340 0.001 0.000 0.207 126 Q C 1.867 177.886 176.000 0.032 0.000 0.984 126 Q CA 1.317 57.143 55.803 0.037 0.000 0.869 126 Q CB -0.384 28.341 28.738 -0.022 0.000 0.906 126 Q HN 0.530 nan 8.270 nan 0.000 0.426 127 L N -0.861 120.386 121.223 0.039 0.000 2.341 127 L HA 0.049 4.390 4.340 0.001 0.000 0.214 127 L C 1.468 178.383 176.870 0.076 0.000 1.115 127 L CA 0.537 55.402 54.840 0.041 0.000 0.820 127 L CB 0.051 42.130 42.059 0.033 0.000 0.944 127 L HN 0.011 nan 8.230 nan 0.000 0.452 128 S N -1.028 114.741 115.700 0.114 0.000 2.754 128 S HA 0.058 4.528 4.470 0.001 0.000 0.223 128 S C 1.293 175.957 174.600 0.107 0.000 0.951 128 S CA 0.125 58.410 58.200 0.142 0.000 0.954 128 S CB 0.272 63.615 63.200 0.237 0.000 0.780 128 S HN 0.154 nan 8.310 nan 0.000 0.509 129 V N 0.488 120.447 119.914 0.075 0.000 3.141 129 V HA 0.074 4.195 4.120 0.001 0.000 0.225 129 V C 1.526 177.643 176.094 0.038 0.000 1.352 129 V CA 0.083 62.416 62.300 0.055 0.000 1.316 129 V CB -0.282 31.569 31.823 0.047 0.000 1.126 129 V HN 0.278 nan 8.190 nan 0.000 0.493 130 N N 0.937 119.656 118.700 0.031 0.000 2.289 130 N HA -0.131 4.610 4.740 0.001 0.000 0.184 130 N C 1.733 177.259 175.510 0.026 0.000 1.016 130 N CA 1.382 54.445 53.050 0.021 0.000 0.872 130 N CB -0.307 38.187 38.487 0.011 0.000 0.973 130 N HN 0.347 nan 8.380 nan 0.000 0.433 131 V N 1.910 121.846 119.914 0.036 0.000 2.392 131 V HA -0.260 3.860 4.120 0.001 0.000 0.249 131 V C 1.895 178.009 176.094 0.034 0.000 1.059 131 V CA 1.794 64.118 62.300 0.039 0.000 1.051 131 V CB -0.290 31.564 31.823 0.052 0.000 0.658 131 V HN 0.416 nan 8.190 nan 0.000 0.455 132 Q N -0.219 119.600 119.800 0.032 0.000 2.369 132 Q HA 0.069 4.409 4.340 0.001 0.000 0.206 132 Q C 0.729 176.741 176.000 0.020 0.000 0.963 132 Q CA 0.337 56.154 55.803 0.024 0.000 0.894 132 Q CB -0.192 28.559 28.738 0.021 0.000 0.965 132 Q HN 0.529 nan 8.270 nan 0.000 0.475 133 L N 3.126 124.360 121.223 0.019 0.000 2.473 133 L HA 0.195 4.535 4.340 0.001 0.000 0.268 133 L C -1.959 174.920 176.870 0.015 0.000 1.215 133 L CA -1.957 52.892 54.840 0.015 0.000 0.823 133 L CB -0.247 41.820 42.059 0.013 0.000 1.099 133 L HN -0.054 nan 8.230 nan 0.000 0.483 134 P HA 0.182 nan 4.420 nan 0.000 0.277 134 P C -2.361 174.946 177.300 0.011 0.000 1.240 134 P CA -1.833 61.274 63.100 0.012 0.000 0.798 134 P CB 0.523 32.230 31.700 0.011 0.000 0.979 135 P HA -0.228 nan 4.420 nan 0.000 0.218 135 P C 1.195 178.500 177.300 0.009 0.000 1.147 135 P CA 1.752 64.858 63.100 0.011 0.000 0.827 135 P CB -0.001 31.705 31.700 0.010 0.000 0.778 136 E N -0.646 119.559 120.200 0.008 0.000 2.072 136 E HA -0.118 4.232 4.350 0.001 0.000 0.191 136 E C 1.614 178.218 176.600 0.006 0.000 0.985 136 E CA 1.158 57.562 56.400 0.007 0.000 0.801 136 E CB -0.496 29.208 29.700 0.007 0.000 0.750 136 E HN 0.248 nan 8.360 nan 0.000 0.452 137 K N -1.165 119.239 120.400 0.007 0.000 2.444 137 K HA 0.150 4.470 4.320 0.001 0.000 0.193 137 K C 0.584 177.187 176.600 0.006 0.000 1.024 137 K CA 0.555 56.846 56.287 0.006 0.000 1.077 137 K CB 0.753 33.257 32.500 0.006 0.000 0.833 137 K HN 0.289 nan 8.250 nan 0.000 0.517 138 G N 0.383 109.187 108.800 0.007 0.000 2.211 138 G HA2 -0.188 3.772 3.960 0.001 0.000 0.201 138 G HA3 -0.188 3.772 3.960 0.001 0.000 0.201 138 G C 0.433 175.339 174.900 0.010 0.000 0.997 138 G CA -0.270 44.834 45.100 0.007 0.000 0.652 138 G HN 0.479 nan 8.290 nan 0.000 0.500 139 G N -0.801 108.006 108.800 0.012 0.000 2.630 139 G HA2 0.648 4.609 3.960 0.001 0.000 0.223 139 G HA3 0.648 4.609 3.960 0.001 0.000 0.223 139 G C 0.631 175.543 174.900 0.019 0.000 1.434 139 G CA -0.122 44.988 45.100 0.017 0.000 1.057 139 G HN 0.722 nan 8.290 nan 0.000 0.570 140 L N -0.900 120.337 121.223 0.023 0.000 3.521 140 L HA 0.225 4.565 4.340 0.001 0.000 0.323 140 L C 0.754 177.640 176.870 0.026 0.000 1.268 140 L CA -0.123 54.731 54.840 0.025 0.000 1.064 140 L CB 0.748 42.825 42.059 0.030 0.000 1.455 140 L HN 0.498 nan 8.230 nan 0.000 0.622 141 S N 1.243 116.957 115.700 0.024 0.000 3.559 141 S HA -0.146 4.325 4.470 0.001 0.000 0.369 141 S C 0.489 175.106 174.600 0.028 0.000 0.987 141 S CA 0.746 58.960 58.200 0.023 0.000 1.187 141 S CB -1.078 62.134 63.200 0.020 0.000 0.914 141 S HN 0.721 nan 8.310 nan 0.000 0.480 142 G N -0.233 108.586 108.800 0.033 0.000 2.818 142 G HA2 0.693 4.654 3.960 0.001 0.000 0.286 142 G HA3 0.693 4.654 3.960 0.001 0.000 0.286 142 G C -0.695 174.230 174.900 0.041 0.000 1.364 142 G CA -0.997 44.129 45.100 0.043 0.000 0.938 142 G HN 0.272 nan 8.290 nan 0.000 0.490 143 K N -1.074 119.360 120.400 0.056 0.000 2.393 143 K HA 0.798 5.118 4.320 0.001 0.000 0.241 143 K C -0.497 176.156 176.600 0.087 0.000 1.055 143 K CA -0.607 55.706 56.287 0.043 0.000 0.951 143 K CB 2.059 34.570 32.500 0.019 0.000 1.285 143 K HN 0.659 nan 8.250 nan 0.000 0.500 144 A N 0.362 123.240 122.820 0.097 0.000 2.539 144 A HA 0.584 4.904 4.320 0.001 0.000 0.296 144 A C -1.407 176.313 177.584 0.226 0.000 1.073 144 A CA -0.701 51.425 52.037 0.148 0.000 0.700 144 A CB 1.528 20.610 19.000 0.137 0.000 1.296 144 A HN 0.291 nan 8.150 nan 0.000 0.405 145 V N 1.274 121.311 119.914 0.205 0.000 2.409 145 V HA 0.346 4.466 4.120 0.001 0.000 0.291 145 V C -1.122 175.056 176.094 0.141 0.000 1.020 145 V CA -0.282 62.140 62.300 0.203 0.000 0.848 145 V CB 1.046 32.928 31.823 0.098 0.000 0.990 145 V HN 0.785 nan 8.190 nan 0.000 0.430 146 Y N 5.682 125.993 120.300 0.017 0.000 2.587 146 Y HA 0.550 5.101 4.550 0.001 0.000 0.328 146 Y C 0.225 176.046 175.900 -0.131 0.000 0.980 146 Y CA -0.707 57.380 58.100 -0.022 0.000 1.272 146 Y CB 0.807 39.258 38.460 -0.016 0.000 1.094 146 Y HN 0.563 nan 8.280 nan 0.000 0.503 147 I N 5.056 125.516 120.570 -0.184 0.000 2.347 147 I HA 0.067 4.237 4.170 0.001 0.000 0.294 147 I C -0.249 175.791 176.117 -0.129 0.000 1.090 147 I CA -0.046 61.166 61.300 -0.147 0.000 1.314 147 I CB 0.331 38.283 38.000 -0.081 0.000 1.423 147 I HN 0.545 nan 8.210 nan 0.000 0.503 148 D N 5.126 125.500 120.400 -0.044 0.000 2.380 148 D HA 0.117 4.758 4.640 0.001 0.000 0.230 148 D C 0.940 177.318 176.300 0.129 0.000 1.154 148 D CA -0.020 54.082 54.000 0.169 0.000 0.859 148 D CB 1.278 42.295 40.800 0.363 0.000 1.045 148 D HN 0.421 nan 8.370 nan 0.000 0.495 149 T N 2.773 117.404 114.554 0.127 0.000 2.851 149 T HA -0.045 4.306 4.350 0.001 0.000 0.262 149 T C 0.878 175.669 174.700 0.151 0.000 1.043 149 T CA 0.994 63.174 62.100 0.132 0.000 1.140 149 T CB 0.173 69.036 68.868 -0.008 0.000 0.872 149 T HN 0.467 nan 8.240 nan 0.000 0.446 150 E N -0.257 120.016 120.200 0.123 0.000 2.624 150 E HA 0.357 4.708 4.350 0.001 0.000 0.210 150 E C 0.461 177.172 176.600 0.185 0.000 0.997 150 E CA -0.233 56.248 56.400 0.135 0.000 0.999 150 E CB 0.967 30.717 29.700 0.082 0.000 1.040 150 E HN 0.401 nan 8.360 nan 0.000 0.469 151 G N 2.449 111.392 108.800 0.239 0.000 2.353 151 G HA2 -0.288 3.672 3.960 0.001 0.000 0.294 151 G HA3 -0.288 3.672 3.960 0.001 0.000 0.294 151 G C 0.666 175.726 174.900 0.267 0.000 1.077 151 G CA 0.711 45.974 45.100 0.271 0.000 1.098 151 G HN 0.362 nan 8.290 nan 0.000 0.511 152 T N -2.713 112.042 114.554 0.335 0.000 2.990 152 T HA 0.351 4.702 4.350 0.001 0.000 0.249 152 T C 1.082 175.988 174.700 0.343 0.000 1.039 152 T CA 0.147 62.425 62.100 0.297 0.000 1.036 152 T CB 0.323 69.365 68.868 0.289 0.000 0.994 152 T HN 0.728 nan 8.240 nan 0.000 0.489 153 F N 3.859 123.964 119.950 0.257 0.000 2.623 153 F HA 0.281 4.808 4.527 0.001 0.000 0.383 153 F C 0.498 176.373 175.800 0.124 0.000 1.077 153 F CA -0.451 57.613 58.000 0.107 0.000 1.268 153 F CB 0.384 39.322 39.000 -0.104 0.000 1.053 153 F HN -0.089 nan 8.300 nan 0.000 0.571 154 R N 8.432 128.740 120.500 -0.319 0.000 2.312 154 R HA 0.026 4.366 4.340 0.001 0.000 0.310 154 R C 0.784 176.777 176.300 -0.511 0.000 1.064 154 R CA -0.407 55.454 56.100 -0.399 0.000 0.983 154 R CB 0.252 30.264 30.300 -0.480 0.000 1.139 154 R HN 0.938 nan 8.270 nan 0.000 0.536 155 W N 2.452 123.588 121.300 -0.274 0.000 2.436 155 W HA -0.153 4.508 4.660 0.001 0.000 0.261 155 W C 0.004 176.428 176.519 -0.159 0.000 1.222 155 W CA 0.492 57.731 57.345 -0.177 0.000 1.191 155 W CB -0.222 29.217 29.460 -0.036 0.000 1.132 155 W HN 0.414 nan 8.180 nan 0.000 0.596 156 E N 0.726 120.541 120.200 -0.642 0.000 2.060 156 E HA -0.074 4.276 4.350 0.001 0.000 0.189 156 E C 2.349 178.745 176.600 -0.339 0.000 0.974 156 E CA 0.800 56.854 56.400 -0.577 0.000 0.808 156 E CB -0.499 28.731 29.700 -0.784 0.000 0.768 156 E HN 0.042 nan 8.360 nan 0.000 0.453 157 R N 0.590 120.853 120.500 -0.395 0.000 2.159 157 R HA -0.126 4.214 4.340 0.001 0.000 0.237 157 R C 1.603 177.776 176.300 -0.211 0.000 1.131 157 R CA 0.866 56.762 56.100 -0.340 0.000 0.982 157 R CB -0.035 29.937 30.300 -0.548 0.000 0.868 157 R HN 0.173 nan 8.270 nan 0.000 0.453 158 I N 0.658 121.125 120.570 -0.170 0.000 2.500 158 I HA -0.166 4.005 4.170 0.001 0.000 0.252 158 I C 2.245 178.346 176.117 -0.028 0.000 1.142 158 I CA 1.058 62.324 61.300 -0.057 0.000 1.451 158 I CB -1.102 36.884 38.000 -0.023 0.000 1.093 158 I HN 0.310 nan 8.210 nan 0.000 0.430 159 E N 1.315 121.493 120.200 -0.037 0.000 2.007 159 E HA -0.235 4.115 4.350 0.001 0.000 0.194 159 E C 1.900 178.482 176.600 -0.030 0.000 0.999 159 E CA 1.410 57.806 56.400 -0.007 0.000 0.811 159 E CB 0.109 29.813 29.700 0.006 0.000 0.762 159 E HN 0.408 nan 8.360 nan 0.000 0.450 160 N N 0.576 119.236 118.700 -0.066 0.000 2.036 160 N HA -0.219 4.521 4.740 0.001 0.000 0.195 160 N C 2.000 177.484 175.510 -0.043 0.000 1.037 160 N CA 1.793 54.807 53.050 -0.061 0.000 0.855 160 N CB -0.525 37.909 38.487 -0.088 0.000 1.033 160 N HN 0.283 nan 8.380 nan 0.000 0.423 161 M N 0.736 120.308 119.600 -0.048 0.000 2.106 161 M HA -0.154 4.326 4.480 0.001 0.000 0.259 161 M C 2.289 178.582 176.300 -0.012 0.000 1.068 161 M CA 1.735 57.018 55.300 -0.028 0.000 1.100 161 M CB -0.372 32.216 32.600 -0.021 0.000 1.351 161 M HN 0.193 nan 8.290 nan 0.000 0.404 162 A N 0.746 123.562 122.820 -0.006 0.000 1.851 162 A HA -0.198 4.123 4.320 0.001 0.000 0.216 162 A C 2.138 179.723 177.584 0.001 0.000 1.195 162 A CA 1.895 53.935 52.037 0.005 0.000 0.622 162 A CB -0.627 18.381 19.000 0.014 0.000 0.831 162 A HN 0.422 nan 8.150 nan 0.000 0.444 163 K N -0.535 119.863 120.400 -0.003 0.000 2.000 163 K HA -0.199 4.121 4.320 0.001 0.000 0.218 163 K C 2.225 178.822 176.600 -0.005 0.000 1.053 163 K CA 1.409 57.694 56.287 -0.004 0.000 0.946 163 K CB -0.588 31.908 32.500 -0.008 0.000 0.723 163 K HN 0.441 nan 8.250 nan 0.000 0.446 164 A N 1.199 124.013 122.820 -0.010 0.000 2.171 164 A HA -0.184 4.136 4.320 0.001 0.000 0.223 164 A C 1.829 179.410 177.584 -0.005 0.000 1.166 164 A CA 1.508 53.540 52.037 -0.010 0.000 0.668 164 A CB -0.595 18.397 19.000 -0.014 0.000 0.807 164 A HN 0.284 nan 8.150 nan 0.000 0.475 165 L N -1.691 119.530 121.223 -0.003 0.000 2.667 165 L HA 0.233 4.574 4.340 0.001 0.000 0.232 165 L C 1.550 178.421 176.870 0.002 0.000 1.138 165 L CA 0.345 55.185 54.840 0.000 0.000 0.921 165 L CB -0.159 41.902 42.059 0.003 0.000 1.180 165 L HN 0.559 nan 8.230 nan 0.000 0.487 166 G N 1.164 109.965 108.800 0.001 0.000 2.233 166 G HA2 -0.294 3.667 3.960 0.001 0.000 0.270 166 G HA3 -0.294 3.667 3.960 0.001 0.000 0.270 166 G C 0.252 175.155 174.900 0.004 0.000 1.011 166 G CA 0.368 45.469 45.100 0.002 0.000 0.762 166 G HN 0.286 nan 8.290 nan 0.000 0.511 167 L N -0.632 120.594 121.223 0.005 0.000 2.431 167 L HA 0.478 4.819 4.340 0.001 0.000 0.260 167 L C 0.509 177.385 176.870 0.009 0.000 1.098 167 L CA -0.950 53.895 54.840 0.008 0.000 0.800 167 L CB 0.605 42.670 42.059 0.010 0.000 1.210 167 L HN 0.073 nan 8.230 nan 0.000 0.465 168 D N 0.848 121.253 120.400 0.009 0.000 2.365 168 D HA 0.140 4.780 4.640 0.001 0.000 0.237 168 D C 1.238 177.546 176.300 0.014 0.000 1.190 168 D CA -0.258 53.748 54.000 0.010 0.000 0.867 168 D CB 0.746 41.550 40.800 0.007 0.000 1.050 168 D HN 0.270 nan 8.370 nan 0.000 0.491 169 I N 2.895 123.476 120.570 0.019 0.000 2.074 169 I HA -0.347 3.823 4.170 0.001 0.000 0.238 169 I C 1.644 177.778 176.117 0.029 0.000 1.037 169 I CA 1.461 62.779 61.300 0.030 0.000 1.301 169 I CB -0.742 37.282 38.000 0.039 0.000 1.016 169 I HN 0.433 nan 8.210 nan 0.000 0.400 170 D N 0.721 121.133 120.400 0.020 0.000 2.126 170 D HA -0.222 4.418 4.640 0.001 0.000 0.190 170 D C 2.008 178.310 176.300 0.004 0.000 1.001 170 D CA 1.844 55.850 54.000 0.010 0.000 0.841 170 D CB -0.353 40.447 40.800 0.001 0.000 0.949 170 D HN 0.342 nan 8.370 nan 0.000 0.446 171 N N -1.020 117.682 118.700 0.002 0.000 2.120 171 N HA -0.134 4.607 4.740 0.001 0.000 0.188 171 N C 1.750 177.258 175.510 -0.004 0.000 1.024 171 N CA 0.954 54.001 53.050 -0.004 0.000 0.852 171 N CB 0.107 38.593 38.487 -0.002 0.000 1.003 171 N HN -0.046 nan 8.380 nan 0.000 0.424 172 V N 1.082 121.002 119.914 0.010 0.000 2.252 172 V HA -0.299 3.821 4.120 0.001 0.000 0.249 172 V C 2.154 178.263 176.094 0.025 0.000 1.056 172 V CA 1.678 63.990 62.300 0.020 0.000 1.022 172 V CB -0.420 31.422 31.823 0.032 0.000 0.641 172 V HN 0.450 nan 8.190 nan 0.000 0.445 173 M N -0.458 119.163 119.600 0.035 0.000 2.374 173 M HA -0.139 4.342 4.480 0.001 0.000 0.264 173 M C 1.839 178.133 176.300 -0.009 0.000 1.067 173 M CA 1.453 56.781 55.300 0.047 0.000 1.103 173 M CB -0.696 31.942 32.600 0.065 0.000 1.402 173 M HN 0.372 nan 8.290 nan 0.000 0.444 174 N N 0.698 119.378 118.700 -0.034 0.000 2.494 174 N HA -0.059 4.682 4.740 0.001 0.000 0.182 174 N C 0.409 175.832 175.510 -0.147 0.000 1.076 174 N CA 0.656 53.661 53.050 -0.076 0.000 0.908 174 N CB 0.120 38.574 38.487 -0.055 0.000 0.967 174 N HN 0.197 nan 8.380 nan 0.000 0.449 175 N N -0.502 118.126 118.700 -0.120 0.000 2.251 175 N HA 0.263 5.003 4.740 0.001 0.000 0.217 175 N C -1.054 174.349 175.510 -0.178 0.000 1.124 175 N CA 0.107 53.057 53.050 -0.165 0.000 0.843 175 N CB 0.636 39.080 38.487 -0.072 0.000 1.024 175 N HN 0.201 nan 8.380 nan 0.000 0.501 176 I N 0.641 121.112 120.570 -0.165 0.000 2.410 176 I HA 0.239 4.409 4.170 0.001 0.000 0.286 176 I C -0.759 175.293 176.117 -0.110 0.000 1.009 176 I CA -0.863 60.400 61.300 -0.062 0.000 1.111 176 I CB 0.983 39.024 38.000 0.069 0.000 1.262 176 I HN -0.053 nan 8.210 nan 0.000 0.443 177 Y N 5.604 125.937 120.300 0.056 0.000 2.359 177 Y HA 0.260 4.810 4.550 0.001 0.000 0.334 177 Y C -0.308 175.622 175.900 0.050 0.000 1.058 177 Y CA -0.164 57.960 58.100 0.040 0.000 1.244 177 Y CB 0.909 39.381 38.460 0.020 0.000 1.187 177 Y HN 0.469 nan 8.280 nan 0.000 0.510 178 Y N 5.072 125.401 120.300 0.048 0.000 2.446 178 Y HA 0.710 5.260 4.550 0.001 0.000 0.345 178 Y C -1.413 174.477 175.900 -0.016 0.000 0.984 178 Y CA -1.610 56.435 58.100 -0.092 0.000 1.058 178 Y CB 1.281 39.530 38.460 -0.351 0.000 1.220 178 Y HN 0.589 nan 8.280 nan 0.000 0.455 179 I N 6.211 126.252 120.570 -0.882 0.000 2.710 179 I HA 0.363 4.534 4.170 0.001 0.000 0.290 179 I C -1.491 174.256 176.117 -0.617 0.000 1.318 179 I CA -0.828 60.140 61.300 -0.552 0.000 1.045 179 I CB 1.067 38.947 38.000 -0.200 0.000 1.307 179 I HN 0.618 nan 8.210 nan 0.000 0.424 180 R N 4.805 125.090 120.500 -0.359 0.000 2.390 180 R HA 0.616 4.956 4.340 0.001 0.000 0.291 180 R C -0.593 175.667 176.300 -0.067 0.000 1.070 180 R CA -0.322 55.691 56.100 -0.146 0.000 1.014 180 R CB 1.565 31.877 30.300 0.021 0.000 1.007 180 R HN 0.637 nan 8.270 nan 0.000 0.466 181 A N 4.912 127.733 122.820 0.001 0.000 2.399 181 A HA 0.249 4.569 4.320 0.001 0.000 0.327 181 A C 1.439 179.030 177.584 0.010 0.000 1.367 181 A CA -0.619 51.438 52.037 0.033 0.000 0.842 181 A CB -0.155 18.904 19.000 0.098 0.000 1.142 181 A HN 0.876 nan 8.150 nan 0.000 0.495 182 I N 0.118 120.597 120.570 -0.151 0.000 2.361 182 I HA -0.053 4.117 4.170 0.001 0.000 0.251 182 I C 0.632 176.412 176.117 -0.562 0.000 1.133 182 I CA 1.242 62.388 61.300 -0.256 0.000 1.413 182 I CB -0.572 37.238 38.000 -0.317 0.000 1.073 182 I HN 0.647 nan 8.210 nan 0.000 0.424 183 N N -0.518 117.843 118.700 -0.565 0.000 3.039 183 N HA 0.157 4.898 4.740 0.001 0.000 0.257 183 N C 0.576 175.846 175.510 -0.399 0.000 1.497 183 N CA -0.073 52.549 53.050 -0.713 0.000 0.861 183 N CB 0.557 38.823 38.487 -0.368 0.000 1.479 183 N HN 0.031 nan 8.380 nan 0.000 0.547 184 T N -3.095 111.236 114.554 -0.371 0.000 2.652 184 T HA -0.191 4.159 4.350 0.001 0.000 0.267 184 T C 0.889 175.453 174.700 -0.227 0.000 1.039 184 T CA 1.787 63.647 62.100 -0.401 0.000 1.153 184 T CB -0.738 67.724 68.868 -0.677 0.000 0.863 184 T HN 0.482 nan 8.240 nan 0.000 0.428 185 D N 0.891 121.198 120.400 -0.154 0.000 2.116 185 D HA -0.152 4.488 4.640 0.001 0.000 0.193 185 D C 2.176 178.418 176.300 -0.097 0.000 0.998 185 D CA 1.493 55.434 54.000 -0.098 0.000 0.836 185 D CB -0.473 40.279 40.800 -0.079 0.000 0.951 185 D HN 0.614 nan 8.370 nan 0.000 0.449 186 H N 0.316 119.315 119.070 -0.117 0.000 2.389 186 H HA -0.059 4.497 4.556 0.001 0.000 0.299 186 H C 2.205 177.503 175.328 -0.049 0.000 1.081 186 H CA 0.935 56.936 56.048 -0.079 0.000 1.345 186 H CB 0.164 29.873 29.762 -0.090 0.000 1.393 186 H HN 0.265 nan 8.280 nan 0.000 0.520 187 Q N 0.612 120.447 119.800 0.059 0.000 2.096 187 Q HA -0.144 4.196 4.340 0.001 0.000 0.204 187 Q C 2.180 178.233 176.000 0.089 0.000 0.982 187 Q CA 1.260 57.106 55.803 0.073 0.000 0.850 187 Q CB 0.164 28.938 28.738 0.059 0.000 0.901 187 Q HN 0.310 nan 8.270 nan 0.000 0.422 188 I N 0.675 121.247 120.570 0.003 0.000 2.142 188 I HA -0.231 3.939 4.170 0.001 0.000 0.240 188 I C 2.479 178.644 176.117 0.081 0.000 1.078 188 I CA 1.378 62.721 61.300 0.072 0.000 1.343 188 I CB -1.836 36.183 38.000 0.032 0.000 1.046 188 I HN 0.287 nan 8.210 nan 0.000 0.405 189 A N 1.647 124.468 122.820 0.002 0.000 1.859 189 A HA -0.216 4.104 4.320 0.001 0.000 0.217 189 A C 2.408 179.990 177.584 -0.003 0.000 1.198 189 A CA 1.823 53.843 52.037 -0.029 0.000 0.629 189 A CB -1.039 17.895 19.000 -0.110 0.000 0.830 189 A HN 0.363 nan 8.150 nan 0.000 0.446 190 I N -0.540 120.036 120.570 0.010 0.000 2.091 190 I HA -0.321 3.850 4.170 0.001 0.000 0.240 190 I C 2.402 178.529 176.117 0.015 0.000 1.046 190 I CA 1.838 63.145 61.300 0.011 0.000 1.306 190 I CB -0.565 37.453 38.000 0.030 0.000 1.018 190 I HN 0.194 nan 8.210 nan 0.000 0.404 191 V N 0.655 120.615 119.914 0.076 0.000 2.332 191 V HA -0.321 3.799 4.120 0.001 0.000 0.248 191 V C 2.146 178.245 176.094 0.008 0.000 1.055 191 V CA 2.063 64.395 62.300 0.054 0.000 1.038 191 V CB -0.673 31.230 31.823 0.133 0.000 0.651 191 V HN 0.424 nan 8.190 nan 0.000 0.450 192 D N 0.309 120.726 120.400 0.028 0.000 2.103 192 D HA -0.180 4.460 4.640 0.001 0.000 0.190 192 D C 1.791 178.070 176.300 -0.035 0.000 0.997 192 D CA 1.701 55.703 54.000 0.003 0.000 0.833 192 D CB -0.428 40.378 40.800 0.010 0.000 0.961 192 D HN 0.440 nan 8.370 nan 0.000 0.447 193 D N -0.008 120.366 120.400 -0.042 0.000 2.351 193 D HA -0.101 4.540 4.640 0.001 0.000 0.216 193 D C 2.010 178.248 176.300 -0.103 0.000 0.968 193 D CA 0.025 53.985 54.000 -0.066 0.000 0.899 193 D CB -0.195 40.567 40.800 -0.063 0.000 0.907 193 D HN 0.132 nan 8.370 nan 0.000 0.514 194 L N 0.805 121.962 121.223 -0.110 0.000 2.042 194 L HA -0.210 4.131 4.340 0.001 0.000 0.210 194 L C 2.262 178.990 176.870 -0.236 0.000 1.076 194 L CA 1.628 56.371 54.840 -0.161 0.000 0.749 194 L CB -0.460 41.515 42.059 -0.140 0.000 0.893 194 L HN 0.026 nan 8.230 nan 0.000 0.432 195 Q N -0.864 118.790 119.800 -0.242 0.000 2.173 195 Q HA -0.294 4.047 4.340 0.001 0.000 0.208 195 Q C 2.047 177.882 176.000 -0.275 0.000 0.989 195 Q CA 2.105 57.694 55.803 -0.356 0.000 0.872 195 Q CB -0.220 28.418 28.738 -0.166 0.000 0.909 195 Q HN 0.642 nan 8.270 nan 0.000 0.420 196 E N 0.313 120.417 120.200 -0.160 0.000 2.015 196 E HA -0.187 4.163 4.350 0.001 0.000 0.191 196 E C 1.997 178.521 176.600 -0.127 0.000 0.991 196 E CA 0.777 57.115 56.400 -0.104 0.000 0.802 196 E CB -0.148 29.503 29.700 -0.082 0.000 0.759 196 E HN 0.140 nan 8.360 nan 0.000 0.447 197 L N 0.972 122.092 121.223 -0.171 0.000 1.978 197 L HA -0.248 4.093 4.340 0.001 0.000 0.218 197 L C 2.358 179.127 176.870 -0.168 0.000 1.075 197 L CA 1.612 56.328 54.840 -0.207 0.000 0.767 197 L CB -0.556 41.326 42.059 -0.295 0.000 0.890 197 L HN 0.004 nan 8.230 nan 0.000 0.434 198 V N -1.110 118.681 119.914 -0.206 0.000 2.453 198 V HA -0.299 3.821 4.120 0.001 0.000 0.252 198 V C 2.436 178.512 176.094 -0.029 0.000 1.068 198 V CA 1.929 64.138 62.300 -0.151 0.000 1.070 198 V CB -0.758 30.864 31.823 -0.335 0.000 0.664 198 V HN 0.522 nan 8.190 nan 0.000 0.461 199 S N -0.736 114.942 115.700 -0.036 0.000 2.406 199 S HA -0.088 4.383 4.470 0.001 0.000 0.224 199 S C 2.053 176.680 174.600 0.044 0.000 1.030 199 S CA 0.789 59.041 58.200 0.086 0.000 0.958 199 S CB -0.198 63.069 63.200 0.111 0.000 0.811 199 S HN 0.510 nan 8.310 nan 0.000 0.489 200 K N 1.765 122.165 120.400 -0.001 0.000 2.103 200 K HA -0.071 4.250 4.320 0.001 0.000 0.204 200 K C -0.130 176.485 176.600 0.024 0.000 1.052 200 K CA 1.403 57.691 56.287 0.003 0.000 0.945 200 K CB -0.191 32.294 32.500 -0.026 0.000 0.722 200 K HN 0.234 nan 8.250 nan 0.000 0.443 201 D N 0.623 121.037 120.400 0.023 0.000 2.404 201 D HA 0.233 4.874 4.640 0.001 0.000 0.267 201 D C -2.333 174.014 176.300 0.077 0.000 1.194 201 D CA -2.213 51.827 54.000 0.068 0.000 0.910 201 D CB 1.475 42.348 40.800 0.122 0.000 1.090 201 D HN -0.083 nan 8.370 nan 0.000 0.511 202 P HA -0.048 nan 4.420 nan 0.000 0.242 202 P C 1.101 178.450 177.300 0.082 0.000 1.198 202 P CA 0.559 63.710 63.100 0.085 0.000 0.756 202 P CB 0.139 31.885 31.700 0.077 0.000 0.911 203 S N -1.663 114.090 115.700 0.088 0.000 2.501 203 S HA 0.049 4.520 4.470 0.001 0.000 0.220 203 S C 0.877 175.534 174.600 0.095 0.000 0.997 203 S CA -0.124 58.125 58.200 0.081 0.000 0.919 203 S CB -0.857 62.388 63.200 0.074 0.000 0.778 203 S HN 0.028 nan 8.310 nan 0.000 0.523 204 I N 2.214 122.859 120.570 0.125 0.000 2.710 204 I HA 0.091 4.262 4.170 0.001 0.000 0.286 204 I C 1.156 177.330 176.117 0.095 0.000 1.181 204 I CA 0.261 61.642 61.300 0.136 0.000 1.430 204 I CB 0.562 38.650 38.000 0.146 0.000 1.367 204 I HN 0.208 nan 8.210 nan 0.000 0.577 205 K N 5.179 125.631 120.400 0.086 0.000 2.585 205 K HA 0.285 4.606 4.320 0.001 0.000 0.210 205 K C -0.893 175.745 176.600 0.063 0.000 1.294 205 K CA -0.177 56.152 56.287 0.070 0.000 1.025 205 K CB 1.017 33.553 32.500 0.060 0.000 1.076 205 K HN 0.364 nan 8.250 nan 0.000 0.613 206 L N 2.235 123.501 121.223 0.072 0.000 2.404 206 L HA 0.475 4.816 4.340 0.001 0.000 0.272 206 L C -1.377 175.530 176.870 0.060 0.000 0.980 206 L CA -0.595 54.283 54.840 0.064 0.000 0.836 206 L CB 1.106 43.208 42.059 0.072 0.000 1.238 206 L HN -0.144 nan 8.230 nan 0.000 0.408 207 I N 6.101 126.689 120.570 0.032 0.000 2.336 207 I HA 0.447 4.617 4.170 0.001 0.000 0.292 207 I C -0.416 175.689 176.117 -0.019 0.000 0.991 207 I CA -0.609 60.694 61.300 0.006 0.000 1.227 207 I CB 1.712 39.700 38.000 -0.020 0.000 1.366 207 I HN 0.263 nan 8.210 nan 0.000 0.466 208 V N 7.266 127.142 119.914 -0.063 0.000 2.407 208 V HA 0.368 4.489 4.120 0.001 0.000 0.291 208 V C -0.104 175.834 176.094 -0.260 0.000 1.018 208 V CA -0.657 61.551 62.300 -0.153 0.000 0.842 208 V CB 2.211 33.901 31.823 -0.221 0.000 0.996 208 V HN 0.417 nan 8.190 nan 0.000 0.426 209 V N 3.799 123.611 119.914 -0.170 0.000 2.293 209 V HA 0.297 4.417 4.120 0.001 0.000 0.275 209 V C -0.191 175.832 176.094 -0.119 0.000 1.021 209 V CA -0.527 61.692 62.300 -0.135 0.000 0.815 209 V CB 1.439 33.248 31.823 -0.023 0.000 1.025 209 V HN 0.967 nan 8.190 nan 0.000 0.448 210 D N 3.268 123.554 120.400 -0.189 0.000 2.316 210 D HA 0.378 5.019 4.640 0.001 0.000 0.245 210 D C 0.390 176.688 176.300 -0.002 0.000 1.171 210 D CA 0.386 54.340 54.000 -0.077 0.000 0.856 210 D CB 0.637 41.407 40.800 -0.051 0.000 1.090 210 D HN 0.591 nan 8.370 nan 0.000 0.476 211 S N 1.777 117.490 115.700 0.022 0.000 3.978 211 S HA -0.143 4.327 4.470 0.001 0.000 0.402 211 S C 1.267 175.888 174.600 0.035 0.000 0.927 211 S CA 0.315 58.531 58.200 0.026 0.000 1.197 211 S CB -1.825 61.376 63.200 0.001 0.000 0.855 211 S HN 0.489 nan 8.310 nan 0.000 0.524 212 V N 0.332 120.288 119.914 0.070 0.000 2.255 212 V HA -0.255 3.865 4.120 0.001 0.000 0.247 212 V C 2.798 179.010 176.094 0.198 0.000 1.051 212 V CA 2.324 64.710 62.300 0.143 0.000 1.018 212 V CB -1.940 29.953 31.823 0.116 0.000 0.641 212 V HN 0.966 nan 8.190 nan 0.000 0.445 213 T N -1.902 112.719 114.554 0.112 0.000 2.881 213 T HA -0.243 4.108 4.350 0.001 0.000 0.270 213 T C 1.983 176.826 174.700 0.239 0.000 1.068 213 T CA 1.695 63.876 62.100 0.135 0.000 1.131 213 T CB -0.606 68.293 68.868 0.052 0.000 0.871 213 T HN 0.535 nan 8.240 nan 0.000 0.479 214 S N 1.460 117.228 115.700 0.112 0.000 2.434 214 S HA -0.351 4.119 4.470 0.001 0.000 0.240 214 S C 2.041 176.666 174.600 0.042 0.000 1.052 214 S CA 2.024 60.228 58.200 0.007 0.000 1.198 214 S CB -0.940 62.146 63.200 -0.189 0.000 1.124 214 S HN 0.771 nan 8.310 nan 0.000 0.426 215 H N -0.212 118.934 119.070 0.127 0.000 2.422 215 H HA -0.044 4.512 4.556 0.001 0.000 0.298 215 H C 2.026 177.318 175.328 -0.059 0.000 1.098 215 H CA 1.526 57.564 56.048 -0.017 0.000 1.315 215 H CB -0.773 28.910 29.762 -0.132 0.000 1.382 215 H HN 0.520 nan 8.280 nan 0.000 0.523 216 F N 1.050 121.110 119.950 0.184 0.000 2.084 216 F HA -0.100 4.428 4.527 0.001 0.000 0.296 216 F C 2.696 178.621 175.800 0.210 0.000 1.111 216 F CA 0.997 59.142 58.000 0.242 0.000 1.224 216 F CB -0.375 38.742 39.000 0.195 0.000 0.991 216 F HN -0.040 nan 8.300 nan 0.000 0.471 217 R N -0.022 120.676 120.500 0.329 0.000 2.200 217 R HA -0.126 4.214 4.340 0.001 0.000 0.234 217 R C 2.204 178.591 176.300 0.144 0.000 1.127 217 R CA 1.101 57.327 56.100 0.209 0.000 0.989 217 R CB -0.572 29.819 30.300 0.151 0.000 0.869 217 R HN 0.325 nan 8.270 nan 0.000 0.459 218 A N 0.599 123.488 122.820 0.115 0.000 1.943 218 A HA -0.042 4.278 4.320 0.001 0.000 0.213 218 A C 1.527 179.092 177.584 -0.032 0.000 1.181 218 A CA 0.669 52.738 52.037 0.053 0.000 0.653 218 A CB 0.089 19.134 19.000 0.076 0.000 0.833 218 A HN 0.239 nan 8.150 nan 0.000 0.451 219 E N -1.918 118.204 120.200 -0.130 0.000 2.489 219 E HA 0.038 4.388 4.350 0.001 0.000 0.193 219 E C -0.924 175.296 176.600 -0.634 0.000 1.057 219 E CA 0.249 56.402 56.400 -0.411 0.000 0.866 219 E CB 0.143 29.482 29.700 -0.601 0.000 0.916 219 E HN 0.702 nan 8.360 nan 0.000 0.500 220 Y N 0.112 120.440 120.300 0.046 0.000 2.569 220 Y HA 0.212 4.763 4.550 0.001 0.000 0.310 220 Y C -2.448 173.491 175.900 0.065 0.000 1.021 220 Y CA -2.674 55.462 58.100 0.060 0.000 1.152 220 Y CB 0.513 39.029 38.460 0.094 0.000 1.140 220 Y HN -0.007 nan 8.280 nan 0.000 0.621 221 P HA 0.441 nan 4.420 nan 0.000 0.277 221 P C 0.553 177.910 177.300 0.095 0.000 1.271 221 P CA 0.406 63.569 63.100 0.105 0.000 0.795 221 P CB 1.582 33.320 31.700 0.063 0.000 1.101 222 G N 0.541 109.385 108.800 0.073 0.000 2.787 222 G HA2 -0.234 3.726 3.960 0.001 0.000 0.685 222 G HA3 -0.234 3.726 3.960 0.001 0.000 0.685 222 G C 0.535 175.470 174.900 0.058 0.000 1.437 222 G CA -0.416 44.719 45.100 0.058 0.000 0.872 222 G HN 0.555 nan 8.290 nan 0.000 0.566 223 R N 0.363 120.888 120.500 0.043 0.000 2.323 223 R HA 0.019 4.360 4.340 0.001 0.000 0.198 223 R C 2.324 178.645 176.300 0.035 0.000 0.988 223 R CA 1.484 57.605 56.100 0.035 0.000 1.041 223 R CB -0.048 30.267 30.300 0.025 0.000 0.926 223 R HN 0.823 nan 8.270 nan 0.000 0.476 224 E N 0.069 120.294 120.200 0.042 0.000 2.158 224 E HA -0.070 4.280 4.350 0.001 0.000 0.191 224 E C 1.072 177.701 176.600 0.048 0.000 0.982 224 E CA 0.719 57.143 56.400 0.041 0.000 0.823 224 E CB 0.034 29.760 29.700 0.043 0.000 0.766 224 E HN 0.247 nan 8.360 nan 0.000 0.468 225 N N 0.334 119.075 118.700 0.068 0.000 2.250 225 N HA 0.039 4.779 4.740 0.001 0.000 0.190 225 N C 1.615 177.154 175.510 0.048 0.000 1.116 225 N CA -0.024 53.071 53.050 0.075 0.000 0.881 225 N CB 0.372 38.953 38.487 0.156 0.000 1.006 225 N HN 0.053 nan 8.380 nan 0.000 0.491 226 L N 2.242 123.496 121.223 0.051 0.000 2.119 226 L HA -0.340 4.000 4.340 0.001 0.000 0.226 226 L C 2.162 179.039 176.870 0.011 0.000 1.093 226 L CA 2.112 56.974 54.840 0.037 0.000 0.806 226 L CB -0.872 41.205 42.059 0.029 0.000 0.902 226 L HN 0.179 nan 8.230 nan 0.000 0.444 227 A N -1.185 121.636 122.820 0.002 0.000 1.865 227 A HA -0.193 4.127 4.320 0.001 0.000 0.217 227 A C 2.309 179.872 177.584 -0.035 0.000 1.191 227 A CA 3.054 55.083 52.037 -0.012 0.000 0.623 227 A CB -1.383 17.611 19.000 -0.011 0.000 0.826 227 A HN 0.661 nan 8.150 nan 0.000 0.444 228 V N -2.018 117.861 119.914 -0.060 0.000 2.548 228 V HA -0.136 3.985 4.120 0.001 0.000 0.249 228 V C 2.304 178.279 176.094 -0.197 0.000 1.055 228 V CA 2.059 64.281 62.300 -0.131 0.000 1.065 228 V CB -0.968 30.753 31.823 -0.170 0.000 0.681 228 V HN 0.561 nan 8.190 nan 0.000 0.462 229 R N -0.342 120.074 120.500 -0.141 0.000 2.091 229 R HA -0.162 4.178 4.340 0.001 0.000 0.238 229 R C 2.479 178.765 176.300 -0.024 0.000 1.136 229 R CA 2.118 58.190 56.100 -0.047 0.000 0.959 229 R CB -0.231 30.131 30.300 0.104 0.000 0.856 229 R HN 0.594 nan 8.270 nan 0.000 0.437 230 Q N -0.138 119.642 119.800 -0.034 0.000 2.187 230 Q HA -0.141 4.199 4.340 0.001 0.000 0.199 230 Q C 1.996 177.975 176.000 -0.036 0.000 0.957 230 Q CA 0.769 56.547 55.803 -0.042 0.000 0.857 230 Q CB -0.104 28.627 28.738 -0.012 0.000 0.929 230 Q HN 0.418 nan 8.270 nan 0.000 0.453 231 Q N 1.663 121.444 119.800 -0.032 0.000 2.030 231 Q HA -0.180 4.161 4.340 0.001 0.000 0.204 231 Q C 1.695 177.695 176.000 0.000 0.000 0.986 231 Q CA 1.550 57.347 55.803 -0.011 0.000 0.843 231 Q CB 0.098 28.819 28.738 -0.029 0.000 0.904 231 Q HN 0.298 nan 8.270 nan 0.000 0.420 232 K N 0.187 120.577 120.400 -0.017 0.000 1.985 232 K HA -0.160 4.161 4.320 0.001 0.000 0.210 232 K C 2.290 178.888 176.600 -0.004 0.000 1.047 232 K CA 1.261 57.589 56.287 0.068 0.000 0.932 232 K CB -0.394 32.201 32.500 0.159 0.000 0.716 232 K HN 0.130 nan 8.250 nan 0.000 0.439 233 L N 2.105 123.143 121.223 -0.308 0.000 2.043 233 L HA -0.230 4.111 4.340 0.001 0.000 0.212 233 L C 1.543 178.264 176.870 -0.249 0.000 1.075 233 L CA 1.854 56.265 54.840 -0.714 0.000 0.752 233 L CB -0.608 40.992 42.059 -0.766 0.000 0.891 233 L HN 0.221 nan 8.230 nan 0.000 0.432 234 N N -0.932 117.699 118.700 -0.115 0.000 2.223 234 N HA -0.232 4.509 4.740 0.001 0.000 0.185 234 N C 1.798 177.353 175.510 0.074 0.000 1.016 234 N CA 1.073 54.100 53.050 -0.039 0.000 0.863 234 N CB -0.087 38.445 38.487 0.074 0.000 0.983 234 N HN 0.383 nan 8.380 nan 0.000 0.429 235 K N 0.482 120.956 120.400 0.124 0.000 2.097 235 K HA -0.171 4.149 4.320 0.001 0.000 0.205 235 K C 2.039 178.747 176.600 0.179 0.000 1.050 235 K CA 1.010 57.407 56.287 0.182 0.000 0.938 235 K CB -0.085 32.497 32.500 0.137 0.000 0.718 235 K HN 0.327 nan 8.250 nan 0.000 0.442 236 H N 0.455 119.542 119.070 0.028 0.000 2.357 236 H HA -0.079 4.478 4.556 0.001 0.000 0.301 236 H C 2.000 177.324 175.328 -0.005 0.000 1.082 236 H CA 1.447 57.516 56.048 0.035 0.000 1.342 236 H CB 0.176 29.954 29.762 0.027 0.000 1.389 236 H HN 0.166 nan 8.280 nan 0.000 0.511 237 L N -0.172 120.994 121.223 -0.095 0.000 2.056 237 L HA -0.180 4.161 4.340 0.001 0.000 0.207 237 L C 2.672 179.447 176.870 -0.159 0.000 1.078 237 L CA 0.813 55.533 54.840 -0.200 0.000 0.749 237 L CB -0.700 41.223 42.059 -0.226 0.000 0.901 237 L HN 0.405 nan 8.230 nan 0.000 0.433 238 H N -0.114 118.934 119.070 -0.038 0.000 2.422 238 H HA -0.221 4.336 4.556 0.001 0.000 0.298 238 H C 2.235 177.549 175.328 -0.023 0.000 1.098 238 H CA 1.759 57.798 56.048 -0.014 0.000 1.315 238 H CB 0.068 29.840 29.762 0.016 0.000 1.382 238 H HN 0.457 nan 8.280 nan 0.000 0.523 239 Q N 0.569 120.414 119.800 0.075 0.000 1.990 239 Q HA -0.094 4.247 4.340 0.001 0.000 0.200 239 Q C 2.461 178.440 176.000 -0.036 0.000 0.980 239 Q CA 1.045 56.861 55.803 0.023 0.000 0.832 239 Q CB -0.106 28.640 28.738 0.014 0.000 0.897 239 Q HN 0.351 nan 8.270 nan 0.000 0.427 240 L N 0.224 121.368 121.223 -0.132 0.000 2.079 240 L HA -0.203 4.138 4.340 0.001 0.000 0.210 240 L C 2.483 179.318 176.870 -0.058 0.000 1.081 240 L CA 1.523 56.285 54.840 -0.129 0.000 0.752 240 L CB -0.430 41.503 42.059 -0.209 0.000 0.896 240 L HN 0.376 nan 8.230 nan 0.000 0.433 241 T N -0.870 113.657 114.554 -0.044 0.000 2.622 241 T HA -0.212 4.138 4.350 0.001 0.000 0.266 241 T C 1.988 176.706 174.700 0.031 0.000 1.047 241 T CA 1.262 63.357 62.100 -0.009 0.000 1.159 241 T CB -0.132 68.736 68.868 0.001 0.000 0.863 241 T HN 0.272 nan 8.240 nan 0.000 0.422 242 R N 0.265 120.797 120.500 0.054 0.000 2.115 242 R HA -0.140 4.200 4.340 0.001 0.000 0.239 242 R C 2.424 178.786 176.300 0.105 0.000 1.133 242 R CA 1.622 57.766 56.100 0.073 0.000 0.935 242 R CB -1.012 29.334 30.300 0.077 0.000 0.853 242 R HN 0.258 nan 8.270 nan 0.000 0.433 243 L N 0.929 122.213 121.223 0.102 0.000 1.991 243 L HA -0.281 4.060 4.340 0.001 0.000 0.221 243 L C 2.356 179.333 176.870 0.179 0.000 1.079 243 L CA 2.419 57.348 54.840 0.148 0.000 0.778 243 L CB -0.897 41.164 42.059 0.005 0.000 0.893 243 L HN 0.244 nan 8.230 nan 0.000 0.437 244 A N -1.138 121.733 122.820 0.084 0.000 1.917 244 A HA -0.276 4.045 4.320 0.001 0.000 0.219 244 A C 2.132 179.769 177.584 0.087 0.000 1.182 244 A CA 2.118 54.200 52.037 0.075 0.000 0.633 244 A CB -0.744 18.275 19.000 0.032 0.000 0.819 244 A HN 0.705 nan 8.150 nan 0.000 0.448 245 E N -0.591 119.653 120.200 0.073 0.000 2.006 245 E HA -0.117 4.234 4.350 0.001 0.000 0.192 245 E C 2.089 178.709 176.600 0.034 0.000 0.993 245 E CA 1.284 57.713 56.400 0.048 0.000 0.808 245 E CB -0.393 29.330 29.700 0.039 0.000 0.764 245 E HN 0.346 nan 8.360 nan 0.000 0.449 246 V N 0.622 120.559 119.914 0.038 0.000 2.252 246 V HA -0.266 3.854 4.120 0.001 0.000 0.249 246 V C 1.678 177.639 176.094 -0.222 0.000 1.056 246 V CA 1.855 64.097 62.300 -0.097 0.000 1.022 246 V CB -0.552 31.204 31.823 -0.113 0.000 0.641 246 V HN 0.310 nan 8.190 nan 0.000 0.445 247 Y N -0.510 119.792 120.300 0.003 0.000 2.495 247 Y HA 0.300 4.850 4.550 0.001 0.000 0.293 247 Y C 0.997 176.902 175.900 0.008 0.000 1.186 247 Y CA -0.169 57.934 58.100 0.005 0.000 1.266 247 Y CB -0.759 37.703 38.460 0.003 0.000 1.101 247 Y HN 0.444 nan 8.280 nan 0.000 0.517 248 D N 1.251 121.709 120.400 0.097 0.000 2.697 248 D HA -0.210 4.431 4.640 0.001 0.000 0.235 248 D C -0.390 175.957 176.300 0.077 0.000 1.167 248 D CA 0.815 54.855 54.000 0.066 0.000 0.656 248 D CB -1.056 39.767 40.800 0.038 0.000 1.025 248 D HN 0.561 nan 8.370 nan 0.000 0.419 249 I N -3.866 116.756 120.570 0.085 0.000 3.294 249 I HA 0.861 5.031 4.170 0.001 0.000 0.311 249 I C -0.284 175.862 176.117 0.049 0.000 1.111 249 I CA -1.481 59.859 61.300 0.068 0.000 0.976 249 I CB 2.031 40.073 38.000 0.070 0.000 1.260 249 I HN 0.031 nan 8.210 nan 0.000 0.474 250 A N 1.920 124.766 122.820 0.042 0.000 2.288 250 A HA 0.736 5.056 4.320 0.001 0.000 0.320 250 A C -0.734 176.864 177.584 0.025 0.000 1.217 250 A CA -0.563 51.494 52.037 0.033 0.000 0.840 250 A CB 1.125 20.148 19.000 0.038 0.000 1.179 250 A HN 0.480 nan 8.150 nan 0.000 0.504 251 V N 4.327 124.247 119.914 0.010 0.000 2.417 251 V HA 0.432 4.553 4.120 0.001 0.000 0.291 251 V C -0.241 175.852 176.094 -0.001 0.000 1.024 251 V CA -0.167 62.130 62.300 -0.006 0.000 0.861 251 V CB 1.227 33.032 31.823 -0.029 0.000 0.985 251 V HN 0.783 nan 8.190 nan 0.000 0.436 252 I N 6.119 126.696 120.570 0.012 0.000 2.474 252 I HA 0.616 4.787 4.170 0.001 0.000 0.294 252 I C -0.563 175.569 176.117 0.026 0.000 1.005 252 I CA -0.618 60.712 61.300 0.051 0.000 1.113 252 I CB 1.931 39.998 38.000 0.112 0.000 1.289 252 I HN 0.600 nan 8.210 nan 0.000 0.436 253 I N 2.168 122.764 120.570 0.044 0.000 2.769 253 I HA 0.711 4.882 4.170 0.001 0.000 0.298 253 I C -0.453 175.721 176.117 0.095 0.000 1.128 253 I CA -0.530 60.789 61.300 0.031 0.000 1.031 253 I CB 2.344 40.342 38.000 -0.004 0.000 1.235 253 I HN 0.506 nan 8.210 nan 0.000 0.423 254 T N 0.816 115.424 114.554 0.090 0.000 2.893 254 T HA 0.597 4.947 4.350 0.001 0.000 0.291 254 T C -0.970 173.795 174.700 0.108 0.000 1.028 254 T CA -0.636 61.547 62.100 0.137 0.000 0.995 254 T CB 1.751 70.689 68.868 0.117 0.000 1.051 254 T HN 0.786 nan 8.240 nan 0.000 0.470 255 N N 1.423 120.213 118.700 0.150 0.000 2.249 255 N HA 0.320 5.060 4.740 0.001 0.000 0.296 255 N C -1.388 174.219 175.510 0.163 0.000 1.051 255 N CA -0.566 52.560 53.050 0.128 0.000 0.815 255 N CB 2.461 41.008 38.487 0.099 0.000 1.487 255 N HN 0.810 nan 8.380 nan 0.000 0.475 256 Q N 2.881 122.755 119.800 0.123 0.000 2.430 256 Q HA 0.492 4.832 4.340 0.001 0.000 0.245 256 Q C -1.025 175.058 176.000 0.138 0.000 1.021 256 Q CA -0.652 55.232 55.803 0.136 0.000 0.867 256 Q CB 0.596 29.405 28.738 0.120 0.000 1.210 256 Q HN 0.507 nan 8.270 nan 0.000 0.487 257 V N 2.009 122.028 119.914 0.175 0.000 2.919 257 V HA 0.681 4.801 4.120 0.001 0.000 0.316 257 V C -0.805 175.378 176.094 0.149 0.000 1.077 257 V CA -0.946 61.441 62.300 0.144 0.000 0.977 257 V CB 2.162 34.061 31.823 0.127 0.000 1.039 257 V HN 0.804 nan 8.190 nan 0.000 0.441 258 M N 3.583 123.250 119.600 0.111 0.000 2.364 258 M HA 0.861 5.341 4.480 0.001 0.000 0.334 258 M C -0.249 176.103 176.300 0.087 0.000 1.107 258 M CA -0.404 54.955 55.300 0.098 0.000 0.988 258 M CB 1.834 34.480 32.600 0.076 0.000 1.673 258 M HN 1.142 nan 8.290 nan 0.000 0.441 276 T N 1.996 116.590 114.554 0.068 0.000 2.476 276 T HA 0.039 4.389 4.350 0.001 0.000 0.236 276 T C 0.678 175.400 174.700 0.036 0.000 1.100 276 T CA -0.114 62.017 62.100 0.052 0.000 1.485 276 T CB -0.106 68.778 68.868 0.028 0.000 1.093 276 T HN 0.032 nan 8.240 nan 0.000 0.495 277 L N 3.821 125.052 121.223 0.014 0.000 2.514 277 L HA 0.219 4.560 4.340 0.001 0.000 0.280 277 L C 0.210 176.959 176.870 -0.201 0.000 1.223 277 L CA -0.070 54.716 54.840 -0.090 0.000 0.864 277 L CB -0.006 41.966 42.059 -0.146 0.000 1.118 277 L HN 0.695 nan 8.230 nan 0.000 0.494 278 Y N 4.818 124.927 120.300 -0.318 0.000 2.359 278 Y HA 0.341 4.891 4.550 0.001 0.000 0.334 278 Y C -0.375 175.225 175.900 -0.500 0.000 1.058 278 Y CA -0.134 57.793 58.100 -0.287 0.000 1.244 278 Y CB 0.076 38.445 38.460 -0.153 0.000 1.187 278 Y HN 0.519 nan 8.280 nan 0.000 0.510 279 H N 4.426 122.978 119.070 -0.863 0.000 2.768 279 H HA 0.310 4.866 4.556 0.001 0.000 0.371 279 H C 0.323 175.093 175.328 -0.929 0.000 1.151 279 H CA -0.626 54.970 56.048 -0.753 0.000 1.165 279 H CB 2.035 31.564 29.762 -0.388 0.000 1.722 279 H HN 0.599 nan 8.280 nan 0.000 0.543 280 V N 1.983 121.571 119.914 -0.544 0.000 2.331 280 V HA -0.011 4.109 4.120 0.001 0.000 0.242 280 V C -1.461 174.481 176.094 -0.253 0.000 1.034 280 V CA 0.464 62.510 62.300 -0.423 0.000 1.027 280 V CB -1.315 30.218 31.823 -0.482 0.000 0.667 280 V HN 0.594 nan 8.190 nan 0.000 0.457 281 P HA -0.034 nan 4.420 nan 0.000 0.259 281 P C 0.988 178.210 177.300 -0.129 0.000 1.155 281 P CA 1.428 64.432 63.100 -0.161 0.000 0.759 281 P CB 0.322 31.923 31.700 -0.166 0.000 0.753 282 G N 3.720 112.458 108.800 -0.103 0.000 2.604 282 G HA2 -0.135 3.825 3.960 0.001 0.000 0.216 282 G HA3 -0.135 3.825 3.960 0.001 0.000 0.216 282 G C 0.398 175.239 174.900 -0.098 0.000 1.265 282 G CA 0.316 45.367 45.100 -0.082 0.000 0.804 282 G HN 0.488 nan 8.290 nan 0.000 0.579 283 I N 0.165 120.667 120.570 -0.113 0.000 2.437 283 I HA 0.482 4.652 4.170 0.001 0.000 0.298 283 I C -0.238 175.772 176.117 -0.178 0.000 0.984 283 I CA -0.534 60.684 61.300 -0.137 0.000 1.214 283 I CB 1.905 39.819 38.000 -0.143 0.000 1.365 283 I HN 0.065 nan 8.210 nan 0.000 0.469 284 R N 6.123 126.528 120.500 -0.158 0.000 2.538 284 R HA 0.627 4.968 4.340 0.001 0.000 0.292 284 R C -1.492 174.724 176.300 -0.141 0.000 1.008 284 R CA -0.819 55.208 56.100 -0.121 0.000 0.896 284 R CB 2.237 32.515 30.300 -0.037 0.000 1.187 284 R HN 0.373 nan 8.270 nan 0.000 0.440 285 I N 2.212 122.609 120.570 -0.288 0.000 2.569 285 I HA 0.302 4.472 4.170 0.001 0.000 0.296 285 I C -0.084 175.728 176.117 -0.508 0.000 1.028 285 I CA -0.804 60.317 61.300 -0.298 0.000 1.082 285 I CB 1.834 39.657 38.000 -0.295 0.000 1.264 285 I HN 0.610 nan 8.210 nan 0.000 0.429 286 Q N 5.669 125.144 119.800 -0.542 0.000 2.293 286 Q HA 0.680 5.020 4.340 0.001 0.000 0.261 286 Q C -1.852 173.953 176.000 -0.325 0.000 0.960 286 Q CA -0.593 54.679 55.803 -0.885 0.000 0.882 286 Q CB 1.871 30.172 28.738 -0.728 0.000 1.275 286 Q HN 0.616 nan 8.270 nan 0.000 0.445 287 L N 3.395 124.472 121.223 -0.242 0.000 2.325 287 L HA 0.627 4.968 4.340 0.001 0.000 0.278 287 L C -0.492 176.349 176.870 -0.048 0.000 1.023 287 L CA -0.812 54.006 54.840 -0.036 0.000 0.811 287 L CB 1.751 43.842 42.059 0.054 0.000 1.249 287 L HN 0.639 nan 8.230 nan 0.000 0.431 288 K N 2.083 122.461 120.400 -0.037 0.000 2.435 288 K HA 0.530 4.850 4.320 0.001 0.000 0.251 288 K C -1.234 175.327 176.600 -0.064 0.000 0.954 288 K CA -1.097 55.167 56.287 -0.038 0.000 0.820 288 K CB 2.786 35.265 32.500 -0.035 0.000 1.292 288 K HN 0.387 nan 8.250 nan 0.000 0.436 289 K N 0.700 121.073 120.400 -0.046 0.000 2.154 289 K HA 0.299 4.620 4.320 0.001 0.000 0.264 289 K C -0.024 176.531 176.600 -0.075 0.000 1.008 289 K CA -0.226 56.023 56.287 -0.064 0.000 0.937 289 K CB 1.485 33.970 32.500 -0.026 0.000 1.002 289 K HN 0.481 nan 8.250 nan 0.000 0.469 290 S N 0.413 116.055 115.700 -0.096 0.000 3.132 290 S HA 0.365 4.836 4.470 0.001 0.000 0.322 290 S C -1.023 173.533 174.600 -0.074 0.000 1.124 290 S CA -0.841 57.306 58.200 -0.088 0.000 0.906 290 S CB 0.744 63.873 63.200 -0.119 0.000 1.349 290 S HN 0.482 nan 8.310 nan 0.000 0.686 291 R N 1.535 121.993 120.500 -0.069 0.000 2.543 291 R HA 0.333 4.674 4.340 0.001 0.000 0.348 291 R C 1.466 177.730 176.300 -0.060 0.000 0.981 291 R CA 1.405 57.471 56.100 -0.056 0.000 1.019 291 R CB -0.938 29.332 30.300 -0.050 0.000 0.944 291 R HN 0.890 nan 8.270 nan 0.000 0.425 292 G N 3.449 112.219 108.800 -0.051 0.000 2.879 292 G HA2 -0.579 3.382 3.960 0.001 0.000 0.353 292 G HA3 -0.579 3.382 3.960 0.001 0.000 0.353 292 G C 1.223 176.085 174.900 -0.063 0.000 1.182 292 G CA 1.080 46.151 45.100 -0.048 0.000 0.957 292 G HN 0.671 nan 8.290 nan 0.000 0.587 293 N N 1.507 120.168 118.700 -0.065 0.000 2.166 293 N HA -0.065 4.675 4.740 0.001 0.000 0.186 293 N C 1.371 176.809 175.510 -0.120 0.000 1.019 293 N CA 1.685 54.690 53.050 -0.075 0.000 0.856 293 N CB -0.100 38.351 38.487 -0.059 0.000 0.993 293 N HN 0.747 nan 8.380 nan 0.000 0.426 294 R N 0.159 120.576 120.500 -0.137 0.000 2.615 294 R HA 0.372 4.712 4.340 0.001 0.000 0.270 294 R C -0.244 175.879 176.300 -0.295 0.000 1.081 294 R CA -0.243 55.730 56.100 -0.211 0.000 1.154 294 R CB 0.613 30.820 30.300 -0.156 0.000 1.063 294 R HN 0.109 nan 8.270 nan 0.000 0.519 295 R N 1.076 121.275 120.500 -0.502 0.000 2.668 295 R HA 0.445 4.785 4.340 0.001 0.000 0.272 295 R C -0.866 175.091 176.300 -0.571 0.000 1.019 295 R CA -0.857 54.897 56.100 -0.577 0.000 0.894 295 R CB 1.714 31.500 30.300 -0.857 0.000 1.228 295 R HN 0.479 nan 8.270 nan 0.000 0.460 296 I N 1.044 121.455 120.570 -0.264 0.000 2.441 296 I HA 0.622 4.793 4.170 0.001 0.000 0.295 296 I C 0.054 176.202 176.117 0.052 0.000 0.994 296 I CA -1.009 60.236 61.300 -0.091 0.000 1.144 296 I CB 1.558 39.525 38.000 -0.056 0.000 1.314 296 I HN 0.598 nan 8.210 nan 0.000 0.445 297 A N 7.130 130.052 122.820 0.169 0.000 2.343 297 A HA 0.790 5.111 4.320 0.001 0.000 0.308 297 A C -0.251 177.380 177.584 0.079 0.000 1.092 297 A CA -0.745 51.403 52.037 0.186 0.000 0.751 297 A CB 1.220 20.419 19.000 0.331 0.000 1.203 297 A HN 0.826 nan 8.150 nan 0.000 0.452 298 R N 1.552 122.057 120.500 0.008 0.000 2.621 298 R HA 0.683 5.024 4.340 0.001 0.000 0.292 298 R C -1.611 174.667 176.300 -0.037 0.000 0.969 298 R CA -0.666 55.428 56.100 -0.009 0.000 0.887 298 R CB 1.505 31.798 30.300 -0.012 0.000 1.180 298 R HN 0.258 nan 8.270 nan 0.000 0.450 299 V N 4.273 124.174 119.914 -0.023 0.000 2.439 299 V HA 0.008 4.129 4.120 0.001 0.000 0.271 299 V C 1.014 177.100 176.094 -0.015 0.000 1.040 299 V CA -0.067 62.212 62.300 -0.035 0.000 1.002 299 V CB 1.143 32.949 31.823 -0.029 0.000 1.000 299 V HN 0.765 nan 8.190 nan 0.000 0.477 300 V N 3.220 123.132 119.914 -0.004 0.000 2.490 300 V HA 0.157 4.277 4.120 0.001 0.000 0.238 300 V C 0.535 176.638 176.094 0.015 0.000 1.056 300 V CA 0.975 63.300 62.300 0.041 0.000 1.075 300 V CB 0.122 32.027 31.823 0.136 0.000 0.746 300 V HN 0.819 nan 8.190 nan 0.000 0.479 301 D N -0.113 120.280 120.400 -0.012 0.000 2.362 301 D HA 0.729 5.369 4.640 0.001 0.000 0.247 301 D C -0.573 175.690 176.300 -0.061 0.000 1.050 301 D CA 0.419 54.397 54.000 -0.036 0.000 0.839 301 D CB 2.067 42.833 40.800 -0.056 0.000 1.283 301 D HN 0.367 nan 8.370 nan 0.000 0.477 302 A N 2.949 125.729 122.820 -0.067 0.000 2.596 302 A HA 0.439 4.759 4.320 0.001 0.000 0.305 302 A C -2.540 174.971 177.584 -0.122 0.000 1.032 302 A CA -0.813 51.171 52.037 -0.087 0.000 0.776 302 A CB 1.070 20.030 19.000 -0.068 0.000 1.253 302 A HN 0.273 nan 8.150 nan 0.000 0.402 303 P HA 0.039 nan 4.420 nan 0.000 0.215 303 P C 0.735 177.781 177.300 -0.423 0.000 1.160 303 P CA 1.262 64.131 63.100 -0.385 0.000 0.869 303 P CB 0.129 31.456 31.700 -0.621 0.000 0.782 304 H N -1.623 117.439 119.070 -0.015 0.000 2.586 304 H HA 0.293 4.850 4.556 0.001 0.000 0.273 304 H C 0.526 175.844 175.328 -0.018 0.000 0.997 304 H CA 0.006 56.045 56.048 -0.014 0.000 1.177 304 H CB 0.046 29.800 29.762 -0.013 0.000 1.471 304 H HN 0.149 nan 8.280 nan 0.000 0.538 305 L N 2.902 124.144 121.223 0.032 0.000 2.275 305 L HA 0.329 4.669 4.340 0.001 0.000 0.288 305 L C -2.262 174.607 176.870 -0.001 0.000 1.046 305 L CA -1.855 52.994 54.840 0.016 0.000 0.805 305 L CB 1.649 43.705 42.059 -0.005 0.000 1.193 305 L HN -0.189 nan 8.230 nan 0.000 0.426 306 P HA 0.116 nan 4.420 nan 0.000 0.280 306 P C -0.770 176.526 177.300 -0.005 0.000 1.244 306 P CA -0.587 62.511 63.100 -0.004 0.000 0.784 306 P CB 0.641 32.337 31.700 -0.007 0.000 0.913 307 E N 1.810 122.007 120.200 -0.004 0.000 2.436 307 E HA 0.411 4.761 4.350 0.001 0.000 0.262 307 E C 0.749 177.350 176.600 0.002 0.000 1.063 307 E CA 0.377 56.776 56.400 -0.001 0.000 0.944 307 E CB 0.030 29.732 29.700 0.004 0.000 0.950 307 E HN 0.691 nan 8.360 nan 0.000 0.444 308 G N 1.103 109.905 108.800 0.004 0.000 2.329 308 G HA2 0.178 4.138 3.960 0.001 0.000 0.308 308 G HA3 0.178 4.138 3.960 0.001 0.000 0.308 308 G C -1.410 173.496 174.900 0.010 0.000 1.587 308 G CA -0.802 44.302 45.100 0.007 0.000 0.978 308 G HN 0.520 nan 8.290 nan 0.000 0.685 309 E N -0.350 119.857 120.200 0.012 0.000 2.207 309 E HA 0.778 5.129 4.350 0.001 0.000 0.270 309 E C -1.069 175.549 176.600 0.030 0.000 0.927 309 E CA -1.154 55.259 56.400 0.021 0.000 0.799 309 E CB 2.904 32.610 29.700 0.010 0.000 1.172 309 E HN 0.887 nan 8.360 nan 0.000 0.404 310 V N 2.243 122.193 119.914 0.059 0.000 3.102 310 V HA 0.567 4.688 4.120 0.001 0.000 0.312 310 V C -1.301 174.855 176.094 0.105 0.000 1.135 310 V CA -0.819 61.525 62.300 0.073 0.000 1.022 310 V CB 2.206 34.079 31.823 0.084 0.000 1.056 310 V HN 0.623 nan 8.190 nan 0.000 0.436 311 V N 5.496 125.460 119.914 0.083 0.000 2.628 311 V HA 0.856 4.977 4.120 0.001 0.000 0.306 311 V C -0.790 175.368 176.094 0.106 0.000 1.045 311 V CA -0.223 62.095 62.300 0.030 0.000 0.905 311 V CB 1.525 33.319 31.823 -0.048 0.000 0.997 311 V HN 1.039 nan 8.190 nan 0.000 0.436 312 F N 4.214 124.150 119.950 -0.023 0.000 2.824 312 F HA 1.029 5.557 4.527 0.001 0.000 0.330 312 F C -0.484 175.297 175.800 -0.032 0.000 1.175 312 F CA -0.592 57.393 58.000 -0.026 0.000 0.974 312 F CB 1.190 40.173 39.000 -0.028 0.000 1.430 312 F HN 0.758 nan 8.300 nan 0.000 0.507 313 A N 0.579 123.439 122.820 0.067 0.000 2.527 313 A HA 0.795 5.116 4.320 0.001 0.000 0.293 313 A C -1.947 175.687 177.584 0.083 0.000 1.117 313 A CA -0.977 51.018 52.037 -0.070 0.000 0.723 313 A CB 1.644 20.616 19.000 -0.047 0.000 1.313 313 A HN 0.842 nan 8.150 nan 0.000 0.411 314 L N 2.260 123.480 121.223 -0.006 0.000 2.264 314 L HA 0.459 4.799 4.340 0.001 0.000 0.287 314 L C 0.520 177.384 176.870 -0.010 0.000 1.039 314 L CA -0.375 54.476 54.840 0.019 0.000 0.829 314 L CB 1.125 43.175 42.059 -0.015 0.000 1.211 314 L HN 0.976 nan 8.230 nan 0.000 0.427 315 T N -2.007 112.544 114.554 -0.003 0.000 2.889 315 T HA 0.346 4.697 4.350 0.001 0.000 0.278 315 T C 0.767 175.445 174.700 -0.036 0.000 0.995 315 T CA -0.712 61.377 62.100 -0.019 0.000 0.966 315 T CB 1.865 70.727 68.868 -0.010 0.000 1.237 315 T HN 0.447 nan 8.240 nan 0.000 0.591 316 E N -0.051 120.124 120.200 -0.041 0.000 2.112 316 E HA -0.040 4.311 4.350 0.001 0.000 0.190 316 E C 2.092 178.662 176.600 -0.050 0.000 0.979 316 E CA 0.653 57.020 56.400 -0.055 0.000 0.814 316 E CB 0.012 29.681 29.700 -0.052 0.000 0.762 316 E HN 0.678 nan 8.360 nan 0.000 0.460 317 E N -0.021 120.158 120.200 -0.035 0.000 2.209 317 E HA -0.080 4.270 4.350 0.001 0.000 0.196 317 E C 1.029 177.612 176.600 -0.028 0.000 0.993 317 E CA 0.814 57.198 56.400 -0.028 0.000 0.819 317 E CB 0.159 29.849 29.700 -0.017 0.000 0.745 317 E HN 0.277 nan 8.360 nan 0.000 0.477 318 G N 0.576 109.359 108.800 -0.029 0.000 2.217 318 G HA2 -0.111 3.850 3.960 0.001 0.000 0.173 318 G HA3 -0.111 3.850 3.960 0.001 0.000 0.173 318 G C -1.095 173.801 174.900 -0.007 0.000 1.324 318 G CA -0.617 44.466 45.100 -0.028 0.000 1.225 318 G HN 0.026 nan 8.290 nan 0.000 0.494 319 I N 2.580 123.145 120.570 -0.007 0.000 2.301 319 I HA 0.529 4.699 4.170 0.001 0.000 0.292 319 I C 0.375 176.505 176.117 0.023 0.000 1.046 319 I CA -0.141 61.168 61.300 0.015 0.000 1.282 319 I CB 0.744 38.700 38.000 -0.072 0.000 1.409 319 I HN 0.412 nan 8.210 nan 0.000 0.484 320 R N 3.885 124.432 120.500 0.079 0.000 2.947 320 R HA 0.480 4.821 4.340 0.001 0.000 0.253 320 R C -0.833 175.540 176.300 0.123 0.000 1.208 320 R CA -0.959 55.179 56.100 0.065 0.000 1.012 320 R CB 0.859 31.180 30.300 0.036 0.000 1.267 320 R HN 0.385 nan 8.270 nan 0.000 0.473 321 D N 0.307 120.759 120.400 0.086 0.000 2.354 321 D HA 0.407 5.048 4.640 0.001 0.000 0.247 321 D C -0.042 176.293 176.300 0.058 0.000 1.138 321 D CA -0.151 53.906 54.000 0.096 0.000 0.958 321 D CB 0.957 41.794 40.800 0.061 0.000 1.144 321 D HN 0.496 nan 8.370 nan 0.000 0.458 322 A N 0.654 123.497 122.820 0.038 0.000 2.287 322 A HA 0.392 4.712 4.320 0.001 0.000 0.273 322 A C 0.677 178.261 177.584 -0.000 0.000 1.091 322 A CA -0.171 51.865 52.037 -0.001 0.000 0.817 322 A CB 0.446 19.427 19.000 -0.032 0.000 1.069 322 A HN 0.649 nan 8.150 nan 0.000 0.492 323 E N 0.000 120.194 120.200 -0.010 0.000 2.725 323 E HA 0.000 4.350 4.350 0.001 0.000 0.291 323 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 323 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 323 E HN 0.000 nan 8.360 nan 0.000 0.440