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 3lk4_1_Q DATA FIRST_RESID 3 DATA SEQUENCE DQQLDCALDL MRRLPPQQIE KNLSDLIDLV PSLCEDLLSS VDQPLKIARD DATA SEQUENCE KVVGKDYLLC DYNRDGDSYR SPWSNKYDPP LEDGAMPSAR LRKLEVEANN DATA SEQUENCE AFDQYRDLYF EGGVSSVYLW DLDHGFAGVI LIKKAGDGSK KIKGCWDSIH DATA SEQUENCE VVEVQEXXXX RTAHYKLTST VMLWLQTNKT GSGTMNLGGS LTRQMEKDET DATA SEQUENCE VSDSSPHIAN IGRLVEDMEN KIRSTLNEIY FGKTKDIVNG LR 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.300 176.300 0.001 0.000 2.045 3 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 3 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 4 Q N -0.653 119.147 119.800 0.000 0.000 7.745 4 Q HA -0.081 4.258 4.340 -0.002 0.000 0.360 4 Q C 0.780 176.780 176.000 -0.001 0.000 0.942 4 Q CA 0.440 56.244 55.803 0.000 0.000 0.544 4 Q CB -0.705 28.033 28.738 -0.000 0.000 0.268 4 Q HN 0.135 nan 8.270 nan 0.000 0.881 5 Q N 0.499 120.298 119.800 -0.002 0.000 2.119 5 Q HA -0.077 4.262 4.340 -0.002 0.000 0.201 5 Q C 1.852 177.850 176.000 -0.003 0.000 0.972 5 Q CA 1.492 57.293 55.803 -0.003 0.000 0.847 5 Q CB 0.130 28.865 28.738 -0.004 0.000 0.903 5 Q HN 0.394 nan 8.270 nan 0.000 0.433 6 L N 1.357 122.579 121.223 -0.002 0.000 2.083 6 L HA -0.192 4.147 4.340 -0.002 0.000 0.209 6 L C 1.744 178.615 176.870 0.001 0.000 1.083 6 L CA 1.959 56.798 54.840 -0.001 0.000 0.752 6 L CB -0.524 41.535 42.059 -0.000 0.000 0.899 6 L HN 0.121 nan 8.230 nan 0.000 0.433 7 D N -1.397 119.004 120.400 0.002 0.000 2.144 7 D HA -0.168 4.471 4.640 -0.002 0.000 0.200 7 D C 2.192 178.492 176.300 0.002 0.000 0.978 7 D CA 1.380 55.382 54.000 0.003 0.000 0.833 7 D CB -0.135 40.667 40.800 0.003 0.000 0.961 7 D HN 0.465 nan 8.370 nan 0.000 0.470 8 C N 0.307 119.607 119.300 0.000 0.000 2.457 8 C HA 0.164 4.623 4.460 -0.002 0.000 0.278 8 C C 2.858 177.848 174.990 -0.000 0.000 1.309 8 C CA 0.653 59.671 59.018 -0.000 0.000 1.735 8 C CB -1.058 26.681 27.740 -0.001 0.000 1.992 8 C HN 0.424 nan 8.230 nan 0.000 0.493 9 A N 0.907 123.727 122.820 -0.001 0.000 1.865 9 A HA -0.170 4.149 4.320 -0.002 0.000 0.217 9 A C 2.093 179.678 177.584 0.002 0.000 1.191 9 A CA 1.747 53.783 52.037 -0.000 0.000 0.623 9 A CB -0.764 18.235 19.000 -0.002 0.000 0.826 9 A HN 0.602 nan 8.150 nan 0.000 0.444 10 L N -0.837 120.388 121.223 0.003 0.000 2.042 10 L HA -0.229 4.110 4.340 -0.002 0.000 0.210 10 L C 2.421 179.293 176.870 0.004 0.000 1.076 10 L CA 1.935 56.778 54.840 0.005 0.000 0.749 10 L CB -0.740 41.324 42.059 0.007 0.000 0.893 10 L HN 0.531 nan 8.230 nan 0.000 0.432 11 D N 0.064 120.465 120.400 0.002 0.000 2.123 11 D HA -0.237 4.402 4.640 -0.002 0.000 0.196 11 D C 2.116 178.416 176.300 -0.001 0.000 0.992 11 D CA 0.919 54.918 54.000 -0.001 0.000 0.833 11 D CB 0.096 40.895 40.800 -0.001 0.000 0.954 11 D HN 0.068 nan 8.370 nan 0.000 0.455 12 L N 0.113 121.336 121.223 0.000 0.000 2.046 12 L HA -0.088 4.251 4.340 -0.002 0.000 0.208 12 L C 1.952 178.825 176.870 0.004 0.000 1.077 12 L CA 1.493 56.334 54.840 0.001 0.000 0.747 12 L CB -0.489 41.570 42.059 0.001 0.000 0.896 12 L HN 0.198 nan 8.230 nan 0.000 0.432 13 M N -1.128 118.476 119.600 0.007 0.000 2.460 13 M HA -0.078 4.401 4.480 -0.002 0.000 0.263 13 M C 1.882 178.189 176.300 0.010 0.000 1.071 13 M CA 0.987 56.295 55.300 0.013 0.000 1.096 13 M CB -1.018 31.592 32.600 0.017 0.000 1.408 13 M HN 0.215 nan 8.290 nan 0.000 0.463 14 R N -0.057 120.445 120.500 0.002 0.000 2.276 14 R HA 0.050 4.389 4.340 -0.002 0.000 0.203 14 R C 1.703 177.997 176.300 -0.011 0.000 1.017 14 R CA 0.567 56.663 56.100 -0.007 0.000 1.010 14 R CB 0.111 30.405 30.300 -0.010 0.000 0.900 14 R HN 0.493 nan 8.270 nan 0.000 0.469 15 R N -0.818 119.679 120.500 -0.005 0.000 2.350 15 R HA 0.276 4.615 4.340 -0.002 0.000 0.199 15 R C 0.546 176.845 176.300 -0.002 0.000 0.876 15 R CA -0.226 55.869 56.100 -0.008 0.000 1.062 15 R CB 0.237 30.532 30.300 -0.008 0.000 1.263 15 R HN -0.021 nan 8.270 nan 0.000 0.641 16 L N 3.845 125.071 121.223 0.006 0.000 2.485 16 L HA 0.122 4.461 4.340 -0.002 0.000 0.275 16 L C -2.063 174.820 176.870 0.022 0.000 1.207 16 L CA -1.717 53.130 54.840 0.012 0.000 0.855 16 L CB -0.033 42.035 42.059 0.015 0.000 1.114 16 L HN -0.222 nan 8.230 nan 0.000 0.485 17 P HA -0.011 nan 4.420 nan 0.000 0.261 17 P C -1.945 175.403 177.300 0.081 0.000 1.183 17 P CA -0.826 62.299 63.100 0.042 0.000 0.761 17 P CB 0.120 31.842 31.700 0.037 0.000 0.785 18 P HA -0.132 nan 4.420 nan 0.000 0.226 18 P C 1.062 178.566 177.300 0.341 0.000 1.153 18 P CA 1.157 64.407 63.100 0.250 0.000 0.777 18 P CB 0.218 32.056 31.700 0.229 0.000 0.794 19 Q N -0.102 119.841 119.800 0.239 0.000 2.234 19 Q HA -0.153 4.187 4.340 -0.002 0.000 0.206 19 Q C 1.281 177.292 176.000 0.018 0.000 0.980 19 Q CA 1.447 57.334 55.803 0.141 0.000 0.869 19 Q CB -0.680 28.119 28.738 0.102 0.000 0.912 19 Q HN 0.309 nan 8.270 nan 0.000 0.436 20 Q N -0.934 118.886 119.800 0.035 0.000 2.206 20 Q HA 0.284 4.623 4.340 -0.002 0.000 0.265 20 Q C 0.812 176.815 176.000 0.005 0.000 0.866 20 Q CA -0.103 55.700 55.803 -0.001 0.000 1.073 20 Q CB 0.225 28.966 28.738 0.006 0.000 1.165 20 Q HN 0.349 nan 8.270 nan 0.000 0.465 21 I N 0.084 120.667 120.570 0.021 0.000 2.194 21 I HA -0.384 3.786 4.170 -0.002 0.000 0.246 21 I C 1.385 177.508 176.117 0.010 0.000 1.093 21 I CA 1.636 62.968 61.300 0.053 0.000 1.355 21 I CB 0.440 38.525 38.000 0.141 0.000 1.046 21 I HN 0.383 nan 8.210 nan 0.000 0.413 22 E N 0.195 120.375 120.200 -0.032 0.000 2.047 22 E HA -0.288 4.061 4.350 -0.002 0.000 0.191 22 E C 2.078 178.665 176.600 -0.021 0.000 0.987 22 E CA 1.180 57.561 56.400 -0.033 0.000 0.799 22 E CB -0.097 29.567 29.700 -0.060 0.000 0.752 22 E HN 0.219 nan 8.360 nan 0.000 0.449 23 K N 1.200 121.586 120.400 -0.023 0.000 2.097 23 K HA -0.105 4.214 4.320 -0.002 0.000 0.205 23 K C 1.673 178.269 176.600 -0.007 0.000 1.050 23 K CA 1.146 57.423 56.287 -0.016 0.000 0.938 23 K CB -0.114 32.376 32.500 -0.017 0.000 0.718 23 K HN -0.013 nan 8.250 nan 0.000 0.442 24 N N 0.822 119.522 118.700 -0.001 0.000 2.037 24 N HA -0.208 4.531 4.740 -0.002 0.000 0.196 24 N C 1.584 177.096 175.510 0.002 0.000 1.034 24 N CA 1.536 54.590 53.050 0.005 0.000 0.861 24 N CB -0.578 37.918 38.487 0.016 0.000 1.039 24 N HN 0.179 nan 8.380 nan 0.000 0.427 25 L N 1.361 122.586 121.223 0.003 0.000 1.994 25 L HA -0.146 4.194 4.340 -0.002 0.000 0.208 25 L C 2.361 179.227 176.870 -0.006 0.000 1.071 25 L CA 2.020 56.860 54.840 -0.000 0.000 0.745 25 L CB -1.256 40.803 42.059 0.001 0.000 0.892 25 L HN 0.305 nan 8.230 nan 0.000 0.431 26 S N -1.558 114.137 115.700 -0.008 0.000 2.382 26 S HA -0.187 4.283 4.470 -0.002 0.000 0.228 26 S C 1.756 176.350 174.600 -0.010 0.000 1.027 26 S CA 1.065 59.258 58.200 -0.011 0.000 0.991 26 S CB -0.869 62.324 63.200 -0.011 0.000 0.823 26 S HN 0.514 nan 8.310 nan 0.000 0.469 27 D N 1.562 121.957 120.400 -0.008 0.000 2.104 27 D HA -0.051 4.588 4.640 -0.002 0.000 0.194 27 D C 1.885 178.181 176.300 -0.007 0.000 0.994 27 D CA 0.909 54.904 54.000 -0.007 0.000 0.830 27 D CB -0.566 40.231 40.800 -0.005 0.000 0.959 27 D HN 0.303 nan 8.370 nan 0.000 0.452 28 L N 1.054 122.273 121.223 -0.006 0.000 2.046 28 L HA -0.142 4.198 4.340 -0.002 0.000 0.208 28 L C 2.091 178.956 176.870 -0.010 0.000 1.077 28 L CA 1.244 56.080 54.840 -0.006 0.000 0.747 28 L CB -0.598 41.458 42.059 -0.004 0.000 0.896 28 L HN 0.013 nan 8.230 nan 0.000 0.432 29 I N -0.379 120.184 120.570 -0.012 0.000 2.264 29 I HA -0.272 3.897 4.170 -0.002 0.000 0.248 29 I C 2.099 178.208 176.117 -0.014 0.000 1.111 29 I CA 1.258 62.549 61.300 -0.016 0.000 1.382 29 I CB -1.451 36.538 38.000 -0.019 0.000 1.060 29 I HN 0.292 nan 8.210 nan 0.000 0.418 30 D N 0.632 121.025 120.400 -0.012 0.000 2.144 30 D HA -0.131 4.508 4.640 -0.002 0.000 0.200 30 D C 2.189 178.483 176.300 -0.010 0.000 0.978 30 D CA 0.739 54.732 54.000 -0.012 0.000 0.833 30 D CB -0.232 40.562 40.800 -0.010 0.000 0.961 30 D HN 0.177 nan 8.370 nan 0.000 0.470 31 L N 0.181 121.399 121.223 -0.009 0.000 2.046 31 L HA -0.060 4.279 4.340 -0.002 0.000 0.208 31 L C 0.674 177.539 176.870 -0.009 0.000 1.077 31 L CA 1.308 56.143 54.840 -0.008 0.000 0.747 31 L CB 0.250 42.305 42.059 -0.007 0.000 0.896 31 L HN -0.193 nan 8.230 nan 0.000 0.432 32 V N 0.359 120.266 119.914 -0.010 0.000 2.384 32 V HA 0.241 4.361 4.120 -0.002 0.000 0.257 32 V C -1.640 174.445 176.094 -0.014 0.000 0.969 32 V CA -0.786 61.507 62.300 -0.011 0.000 0.910 32 V CB 0.666 32.483 31.823 -0.010 0.000 1.150 32 V HN 0.086 nan 8.190 nan 0.000 0.481 33 P HA -0.209 nan 4.420 nan 0.000 0.217 33 P C 1.845 179.133 177.300 -0.020 0.000 1.148 33 P CA 2.014 65.103 63.100 -0.018 0.000 0.834 33 P CB 0.192 31.881 31.700 -0.017 0.000 0.783 34 S N -1.634 114.056 115.700 -0.018 0.000 2.481 34 S HA -0.030 4.439 4.470 -0.002 0.000 0.231 34 S C 1.558 176.146 174.600 -0.020 0.000 0.996 34 S CA 0.679 58.868 58.200 -0.019 0.000 0.942 34 S CB -1.205 61.986 63.200 -0.015 0.000 0.768 34 S HN 0.129 nan 8.310 nan 0.000 0.520 35 L N 0.928 122.139 121.223 -0.020 0.000 2.629 35 L HA 0.224 4.563 4.340 -0.002 0.000 0.230 35 L C 2.335 179.189 176.870 -0.028 0.000 1.151 35 L CA -0.234 54.593 54.840 -0.021 0.000 0.924 35 L CB -0.379 41.670 42.059 -0.016 0.000 1.137 35 L HN 0.510 nan 8.230 nan 0.000 0.457 36 C N 0.568 119.849 119.300 -0.031 0.000 2.376 36 C HA -0.255 4.204 4.460 -0.002 0.000 0.275 36 C C 2.681 177.640 174.990 -0.051 0.000 1.200 36 C CA 2.017 61.011 59.018 -0.039 0.000 1.756 36 C CB -0.229 27.487 27.740 -0.040 0.000 2.050 36 C HN 0.704 nan 8.230 nan 0.000 0.460 37 E N -0.253 119.914 120.200 -0.055 0.000 2.072 37 E HA -0.202 4.147 4.350 -0.002 0.000 0.191 37 E C 1.721 178.279 176.600 -0.070 0.000 0.985 37 E CA 1.610 57.968 56.400 -0.071 0.000 0.801 37 E CB -0.201 29.458 29.700 -0.068 0.000 0.750 37 E HN 0.625 nan 8.360 nan 0.000 0.452 38 D N 0.530 120.901 120.400 -0.049 0.000 2.097 38 D HA -0.160 4.479 4.640 -0.002 0.000 0.195 38 D C 2.133 178.409 176.300 -0.040 0.000 0.989 38 D CA 0.888 54.865 54.000 -0.038 0.000 0.827 38 D CB -0.215 40.572 40.800 -0.022 0.000 0.966 38 D HN 0.241 nan 8.370 nan 0.000 0.456 39 L N 0.269 121.469 121.223 -0.037 0.000 2.046 39 L HA -0.120 4.219 4.340 -0.002 0.000 0.208 39 L C 2.582 179.423 176.870 -0.047 0.000 1.077 39 L CA 0.582 55.403 54.840 -0.032 0.000 0.747 39 L CB -0.343 41.701 42.059 -0.025 0.000 0.896 39 L HN 0.034 nan 8.230 nan 0.000 0.432 40 L N -0.393 120.790 121.223 -0.067 0.000 2.187 40 L HA -0.199 4.140 4.340 -0.002 0.000 0.213 40 L C 2.666 179.449 176.870 -0.144 0.000 1.100 40 L CA 1.560 56.345 54.840 -0.092 0.000 0.765 40 L CB -0.444 41.553 42.059 -0.104 0.000 0.904 40 L HN 0.438 nan 8.230 nan 0.000 0.437 41 S N -2.331 113.279 115.700 -0.150 0.000 2.492 41 S HA -0.023 4.446 4.470 -0.002 0.000 0.218 41 S C 1.787 176.321 174.600 -0.110 0.000 1.016 41 S CA 0.383 58.448 58.200 -0.225 0.000 0.916 41 S CB 0.155 63.229 63.200 -0.210 0.000 0.791 41 S HN 0.418 nan 8.310 nan 0.000 0.513 42 S N 0.321 115.996 115.700 -0.042 0.000 2.512 42 S HA 0.352 4.821 4.470 -0.002 0.000 0.216 42 S C 0.217 174.828 174.600 0.018 0.000 1.006 42 S CA -0.322 57.886 58.200 0.013 0.000 0.915 42 S CB 0.022 63.233 63.200 0.018 0.000 0.824 42 S HN 0.246 nan 8.310 nan 0.000 0.497 43 V N 4.050 123.965 119.914 0.001 0.000 2.334 43 V HA 0.311 4.430 4.120 -0.002 0.000 0.267 43 V C -0.472 175.637 176.094 0.026 0.000 1.040 43 V CA -0.849 61.460 62.300 0.015 0.000 0.866 43 V CB 0.573 32.400 31.823 0.008 0.000 1.019 43 V HN 0.290 nan 8.190 nan 0.000 0.468 44 D N 4.109 124.539 120.400 0.050 0.000 2.399 44 D HA 0.269 4.908 4.640 -0.002 0.000 0.241 44 D C 0.068 176.416 176.300 0.080 0.000 1.133 44 D CA 0.303 54.346 54.000 0.072 0.000 0.890 44 D CB 0.853 41.698 40.800 0.074 0.000 1.201 44 D HN 0.439 nan 8.370 nan 0.000 0.432 45 Q N 0.840 120.692 119.800 0.087 0.000 2.389 45 Q HA 0.386 4.725 4.340 -0.002 0.000 0.277 45 Q C -2.495 173.566 176.000 0.102 0.000 1.082 45 Q CA -1.778 54.074 55.803 0.082 0.000 0.810 45 Q CB 1.865 30.626 28.738 0.039 0.000 1.374 45 Q HN 0.095 nan 8.270 nan 0.000 0.422 46 P HA 0.037 nan 4.420 nan 0.000 0.266 46 P C -0.447 176.878 177.300 0.042 0.000 1.193 46 P CA 0.180 63.333 63.100 0.088 0.000 0.770 46 P CB 0.434 32.083 31.700 -0.087 0.000 0.836 47 L N 2.634 123.895 121.223 0.063 0.000 2.371 47 L HA 0.282 4.621 4.340 -0.002 0.000 0.272 47 L C 0.949 177.807 176.870 -0.020 0.000 1.124 47 L CA -0.157 54.704 54.840 0.035 0.000 0.816 47 L CB 0.253 42.354 42.059 0.071 0.000 1.129 47 L HN 0.248 nan 8.230 nan 0.000 0.448 48 K N 3.269 123.624 120.400 -0.075 0.000 2.164 48 K HA 0.580 4.900 4.320 -0.002 0.000 0.258 48 K C -0.840 175.668 176.600 -0.152 0.000 0.951 48 K CA -0.647 55.566 56.287 -0.124 0.000 0.844 48 K CB 2.144 34.535 32.500 -0.181 0.000 1.099 48 K HN 0.411 nan 8.250 nan 0.000 0.435 49 I N 2.304 122.792 120.570 -0.136 0.000 2.331 49 I HA 0.280 4.449 4.170 -0.002 0.000 0.292 49 I C -0.004 175.969 176.117 -0.239 0.000 0.998 49 I CA -0.272 60.935 61.300 -0.156 0.000 1.267 49 I CB 1.534 39.489 38.000 -0.075 0.000 1.386 49 I HN 0.648 nan 8.210 nan 0.000 0.476 50 A N 5.888 128.455 122.820 -0.423 0.000 2.346 50 A HA 0.879 5.198 4.320 -0.002 0.000 0.313 50 A C -0.651 176.758 177.584 -0.291 0.000 1.140 50 A CA -0.708 51.062 52.037 -0.444 0.000 0.826 50 A CB 1.532 20.108 19.000 -0.707 0.000 1.332 50 A HN 0.686 nan 8.150 nan 0.000 0.457 51 R N 0.865 121.343 120.500 -0.037 0.000 2.343 51 R HA 0.398 4.737 4.340 -0.002 0.000 0.320 51 R C -1.346 175.160 176.300 0.343 0.000 0.956 51 R CA -0.305 55.884 56.100 0.147 0.000 0.836 51 R CB 1.056 31.404 30.300 0.081 0.000 1.151 51 R HN 0.598 nan 8.270 nan 0.000 0.450 52 D N 3.899 124.573 120.400 0.456 0.000 2.402 52 D HA 0.087 4.727 4.640 -0.002 0.000 0.235 52 D C -0.026 176.380 176.300 0.176 0.000 1.226 52 D CA 0.104 54.306 54.000 0.336 0.000 0.918 52 D CB 0.810 41.791 40.800 0.302 0.000 1.043 52 D HN 0.654 nan 8.370 nan 0.000 0.506 53 K N 1.813 122.299 120.400 0.143 0.000 2.147 53 K HA -0.090 4.229 4.320 -0.002 0.000 0.205 53 K C 1.864 178.504 176.600 0.066 0.000 1.049 53 K CA 0.806 57.147 56.287 0.090 0.000 0.936 53 K CB 0.272 32.820 32.500 0.080 0.000 0.722 53 K HN 0.270 nan 8.250 nan 0.000 0.446 54 V N 0.648 120.604 119.914 0.070 0.000 2.261 54 V HA -0.194 3.925 4.120 -0.002 0.000 0.246 54 V C 2.035 178.153 176.094 0.040 0.000 1.047 54 V CA 1.588 63.919 62.300 0.051 0.000 1.015 54 V CB -0.183 31.672 31.823 0.053 0.000 0.642 54 V HN 0.077 nan 8.190 nan 0.000 0.446 55 V N -0.192 119.751 119.914 0.047 0.000 3.506 55 V HA 0.360 4.479 4.120 -0.002 0.000 0.263 55 V C 1.533 177.608 176.094 -0.033 0.000 1.203 55 V CA 0.839 63.146 62.300 0.012 0.000 1.133 55 V CB -0.464 31.379 31.823 0.032 0.000 0.802 55 V HN 0.759 nan 8.190 nan 0.000 0.459 56 G N 1.386 110.185 108.800 -0.003 0.000 2.324 56 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.292 56 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.292 56 G C -0.132 174.726 174.900 -0.071 0.000 1.079 56 G CA 0.424 45.513 45.100 -0.019 0.000 1.026 56 G HN 0.506 nan 8.290 nan 0.000 0.506 57 K N -0.390 119.974 120.400 -0.060 0.000 2.502 57 K HA 0.370 4.689 4.320 -0.002 0.000 0.257 57 K C -1.011 175.656 176.600 0.110 0.000 0.938 57 K CA -1.127 55.070 56.287 -0.149 0.000 0.819 57 K CB 1.630 33.737 32.500 -0.656 0.000 1.333 57 K HN 0.087 nan 8.250 nan 0.000 0.434 58 D N 1.405 121.888 120.400 0.137 0.000 2.313 58 D HA 0.271 4.910 4.640 -0.002 0.000 0.247 58 D C -0.595 176.037 176.300 0.553 0.000 1.094 58 D CA 0.463 54.616 54.000 0.254 0.000 0.925 58 D CB 0.645 41.518 40.800 0.122 0.000 1.188 58 D HN 0.330 nan 8.370 nan 0.000 0.430 59 Y N -1.780 118.695 120.300 0.291 0.000 2.655 59 Y HA 0.598 5.147 4.550 -0.002 0.000 0.336 59 Y C -1.756 174.242 175.900 0.164 0.000 1.154 59 Y CA -1.307 56.967 58.100 0.290 0.000 1.055 59 Y CB 0.729 39.348 38.460 0.265 0.000 1.295 59 Y HN 0.157 nan 8.280 nan 0.000 0.465 60 L N 3.054 124.410 121.223 0.221 0.000 2.325 60 L HA 0.570 4.909 4.340 -0.002 0.000 0.278 60 L C -0.761 176.171 176.870 0.103 0.000 1.023 60 L CA -0.939 53.953 54.840 0.087 0.000 0.811 60 L CB 1.686 43.829 42.059 0.140 0.000 1.249 60 L HN 0.575 nan 8.230 nan 0.000 0.431 61 L N 3.180 124.331 121.223 -0.120 0.000 2.295 61 L HA 0.660 4.999 4.340 -0.002 0.000 0.285 61 L C -0.180 176.650 176.870 -0.068 0.000 1.035 61 L CA -0.531 54.155 54.840 -0.257 0.000 0.806 61 L CB 1.407 42.998 42.059 -0.779 0.000 1.214 61 L HN 0.814 nan 8.230 nan 0.000 0.426 62 C N -0.669 118.688 119.300 0.095 0.000 3.316 62 C HA 0.348 4.807 4.460 -0.002 0.000 0.360 62 C C 1.174 176.273 174.990 0.182 0.000 1.560 62 C CA -0.686 58.419 59.018 0.145 0.000 1.229 62 C CB 1.489 29.344 27.740 0.192 0.000 1.823 62 C HN 0.871 nan 8.230 nan 0.000 0.440 63 D N -0.889 119.522 120.400 0.018 0.000 2.178 63 D HA -0.083 4.556 4.640 -0.002 0.000 0.201 63 D C 1.379 177.529 176.300 -0.251 0.000 0.980 63 D CA 1.728 55.637 54.000 -0.152 0.000 0.842 63 D CB -0.207 40.406 40.800 -0.312 0.000 0.948 63 D HN 0.683 nan 8.370 nan 0.000 0.472 64 Y N 0.130 120.380 120.300 -0.083 0.000 2.421 64 Y HA -0.062 4.487 4.550 -0.001 0.000 0.292 64 Y C 1.655 177.399 175.900 -0.259 0.000 1.136 64 Y CA 1.023 59.001 58.100 -0.204 0.000 1.255 64 Y CB -0.255 38.146 38.460 -0.097 0.000 0.991 64 Y HN 0.141 nan 8.280 nan 0.000 0.552 65 N N 0.225 118.822 118.700 -0.170 0.000 2.238 65 N HA 0.031 4.770 4.740 -0.002 0.000 0.222 65 N C -0.084 175.346 175.510 -0.133 0.000 1.133 65 N CA -0.096 52.724 53.050 -0.384 0.000 0.854 65 N CB 0.032 37.812 38.487 -1.178 0.000 1.041 65 N HN 0.203 nan 8.380 nan 0.000 0.510 66 R N 0.373 120.779 120.500 -0.157 0.000 2.428 66 R HA 0.274 4.613 4.340 -0.002 0.000 0.294 66 R C -1.537 174.641 176.300 -0.203 0.000 1.000 66 R CA -0.360 55.512 56.100 -0.380 0.000 0.960 66 R CB 0.801 30.776 30.300 -0.540 0.000 1.076 66 R HN -0.039 nan 8.270 nan 0.000 0.475 67 D N 2.521 122.795 120.400 -0.209 0.000 2.736 67 D HA 0.337 4.976 4.640 -0.002 0.000 0.243 67 D C 0.392 176.509 176.300 -0.304 0.000 1.304 67 D CA 0.865 54.709 54.000 -0.261 0.000 0.934 67 D CB 1.546 42.108 40.800 -0.396 0.000 1.382 67 D HN 0.775 nan 8.370 nan 0.000 0.571 68 G N 4.515 113.169 108.800 -0.243 0.000 2.596 68 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.304 68 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.304 68 G C 0.457 175.232 174.900 -0.208 0.000 1.189 68 G CA 0.494 45.474 45.100 -0.199 0.000 0.986 68 G HN 0.582 nan 8.290 nan 0.000 0.548 69 D N 1.270 121.570 120.400 -0.167 0.000 2.395 69 D HA 0.346 4.985 4.640 -0.002 0.000 0.213 69 D C 0.643 176.876 176.300 -0.111 0.000 1.110 69 D CA 0.699 54.623 54.000 -0.127 0.000 0.835 69 D CB 0.557 41.328 40.800 -0.049 0.000 0.965 69 D HN 0.274 nan 8.370 nan 0.000 0.505 70 S N -0.127 115.478 115.700 -0.159 0.000 2.681 70 S HA 0.562 5.032 4.470 -0.002 0.000 0.299 70 S C -0.676 173.899 174.600 -0.042 0.000 1.113 70 S CA -0.530 57.679 58.200 0.014 0.000 1.013 70 S CB 1.396 64.647 63.200 0.084 0.000 1.076 70 S HN 0.040 nan 8.310 nan 0.000 0.534 71 Y N 0.264 120.735 120.300 0.285 0.000 2.477 71 Y HA 0.502 5.051 4.550 -0.001 0.000 0.347 71 Y C 0.208 176.091 175.900 -0.028 0.000 0.981 71 Y CA -0.874 57.331 58.100 0.175 0.000 1.033 71 Y CB 1.421 39.967 38.460 0.143 0.000 1.245 71 Y HN 0.491 nan 8.280 nan 0.000 0.455 72 R N 1.585 121.902 120.500 -0.306 0.000 2.254 72 R HA 0.417 4.756 4.340 -0.002 0.000 0.318 72 R C -0.196 175.888 176.300 -0.361 0.000 1.031 72 R CA -0.258 55.435 56.100 -0.678 0.000 0.905 72 R CB 0.909 30.603 30.300 -1.010 0.000 1.050 72 R HN 0.707 nan 8.270 nan 0.000 0.456 73 S N 4.790 120.175 115.700 -0.526 0.000 2.548 73 S HA 0.223 4.692 4.470 -0.002 0.000 0.277 73 S C -1.502 172.849 174.600 -0.415 0.000 1.315 73 S CA -1.534 56.156 58.200 -0.851 0.000 1.050 73 S CB 1.124 63.842 63.200 -0.803 0.000 0.918 73 S HN 0.608 nan 8.310 nan 0.000 0.497 74 P HA 0.078 nan 4.420 nan 0.000 0.236 74 P C 0.378 177.345 177.300 -0.556 0.000 1.177 74 P CA 0.608 63.375 63.100 -0.556 0.000 0.773 74 P CB -0.022 31.082 31.700 -0.994 0.000 0.878 75 W N 1.153 122.388 121.300 -0.108 0.000 2.580 75 W HA 0.025 4.684 4.660 -0.001 0.000 0.287 75 W C 2.509 178.987 176.519 -0.067 0.000 1.175 75 W CA 1.000 58.304 57.345 -0.068 0.000 1.409 75 W CB -0.953 28.477 29.460 -0.049 0.000 1.101 75 W HN -0.046 nan 8.180 nan 0.000 0.558 76 S N -0.278 115.478 115.700 0.094 0.000 2.535 76 S HA 0.085 4.554 4.470 -0.002 0.000 0.214 76 S C 0.850 175.439 174.600 -0.018 0.000 0.980 76 S CA 0.407 58.632 58.200 0.041 0.000 0.907 76 S CB -0.452 62.766 63.200 0.030 0.000 0.790 76 S HN 0.304 nan 8.310 nan 0.000 0.510 77 N N 1.447 120.100 118.700 -0.077 0.000 2.725 77 N HA -0.156 4.583 4.740 -0.002 0.000 0.249 77 N C -1.015 174.437 175.510 -0.096 0.000 1.103 77 N CA 0.872 53.865 53.050 -0.094 0.000 0.707 77 N CB -1.229 37.235 38.487 -0.039 0.000 1.043 77 N HN 0.592 nan 8.380 nan 0.000 0.553 78 K N 0.247 120.577 120.400 -0.117 0.000 2.318 78 K HA 0.287 4.606 4.320 -0.002 0.000 0.249 78 K C -0.524 176.012 176.600 -0.106 0.000 0.942 78 K CA -0.591 55.665 56.287 -0.051 0.000 0.808 78 K CB 1.083 33.590 32.500 0.012 0.000 1.189 78 K HN 0.044 nan 8.250 nan 0.000 0.428 79 Y N 0.583 120.886 120.300 0.004 0.000 2.304 79 Y HA 0.110 4.659 4.550 -0.001 0.000 0.327 79 Y C 0.302 176.236 175.900 0.057 0.000 1.209 79 Y CA 0.265 58.380 58.100 0.024 0.000 1.299 79 Y CB 0.980 39.439 38.460 -0.001 0.000 1.249 79 Y HN 0.506 nan 8.280 nan 0.000 0.519 80 D N 3.758 124.321 120.400 0.271 0.000 2.686 80 D HA 0.356 4.995 4.640 -0.002 0.000 0.249 80 D C -2.977 173.470 176.300 0.246 0.000 1.260 80 D CA -2.401 51.735 54.000 0.227 0.000 0.910 80 D CB 1.770 42.708 40.800 0.229 0.000 1.323 80 D HN 0.055 nan 8.370 nan 0.000 0.561 81 P HA 0.206 nan 4.420 nan 0.000 0.269 81 P C -2.485 174.883 177.300 0.114 0.000 1.209 81 P CA -0.859 62.310 63.100 0.115 0.000 0.776 81 P CB 0.065 31.808 31.700 0.071 0.000 0.876 82 P HA 0.048 nan 4.420 nan 0.000 0.269 82 P C -0.795 176.528 177.300 0.038 0.000 1.211 82 P CA 0.601 63.755 63.100 0.090 0.000 0.781 82 P CB 0.299 32.037 31.700 0.062 0.000 0.877 83 L N 1.500 122.735 121.223 0.020 0.000 2.445 83 L HA 0.233 4.572 4.340 -0.002 0.000 0.262 83 L C 0.873 177.712 176.870 -0.051 0.000 0.974 83 L CA -0.243 54.550 54.840 -0.078 0.000 0.822 83 L CB 1.747 43.643 42.059 -0.271 0.000 1.339 83 L HN 0.241 nan 8.230 nan 0.000 0.409 84 E N 0.271 120.433 120.200 -0.063 0.000 2.112 84 E HA -0.028 4.321 4.350 -0.002 0.000 0.190 84 E C -0.134 176.441 176.600 -0.042 0.000 0.979 84 E CA 1.154 57.531 56.400 -0.038 0.000 0.814 84 E CB 0.014 29.691 29.700 -0.037 0.000 0.762 84 E HN 0.570 nan 8.360 nan 0.000 0.460 85 D N -0.589 119.763 120.400 -0.079 0.000 2.940 85 D HA 0.176 4.815 4.640 -0.002 0.000 0.366 85 D C 0.324 176.550 176.300 -0.124 0.000 1.446 85 D CA -0.445 53.513 54.000 -0.070 0.000 0.780 85 D CB -0.412 40.353 40.800 -0.059 0.000 1.206 85 D HN 0.054 nan 8.370 nan 0.000 0.454 86 G N 0.284 108.963 108.800 -0.200 0.000 2.484 86 G HA2 0.389 4.348 3.960 -0.002 0.000 0.235 86 G HA3 0.389 4.348 3.960 -0.002 0.000 0.235 86 G C 0.381 175.240 174.900 -0.067 0.000 1.282 86 G CA -0.168 44.674 45.100 -0.430 0.000 0.857 86 G HN 0.516 nan 8.290 nan 0.000 0.571 87 A N 3.167 125.967 122.820 -0.032 0.000 2.491 87 A HA 0.527 4.846 4.320 -0.002 0.000 0.261 87 A C 0.531 178.248 177.584 0.221 0.000 1.101 87 A CA 0.149 52.241 52.037 0.092 0.000 0.772 87 A CB 0.018 19.047 19.000 0.048 0.000 1.043 87 A HN 0.562 nan 8.150 nan 0.000 0.501 88 M N 3.443 123.130 119.600 0.145 0.000 2.598 88 M HA 0.451 4.930 4.480 -0.002 0.000 0.317 88 M C -2.332 174.026 176.300 0.097 0.000 1.179 88 M CA -2.123 53.252 55.300 0.124 0.000 0.936 88 M CB 1.137 33.797 32.600 0.100 0.000 1.713 88 M HN 0.511 nan 8.290 nan 0.000 0.460 89 P HA 0.245 nan 4.420 nan 0.000 0.277 89 P C -0.308 177.021 177.300 0.047 0.000 1.240 89 P CA -0.274 62.873 63.100 0.078 0.000 0.798 89 P CB 0.426 32.166 31.700 0.067 0.000 0.979 90 S N 0.611 116.334 115.700 0.037 0.000 2.587 90 S HA 0.195 4.664 4.470 -0.002 0.000 0.260 90 S C 1.514 176.118 174.600 0.007 0.000 1.353 90 S CA 0.037 58.250 58.200 0.022 0.000 0.995 90 S CB 0.029 63.239 63.200 0.016 0.000 0.912 90 S HN 0.583 nan 8.310 nan 0.000 0.568 91 A N 1.137 123.960 122.820 0.005 0.000 1.902 91 A HA -0.110 4.209 4.320 -0.002 0.000 0.217 91 A C 2.335 179.911 177.584 -0.014 0.000 1.181 91 A CA 1.701 53.738 52.037 -0.000 0.000 0.623 91 A CB -0.923 18.079 19.000 0.004 0.000 0.818 91 A HN 0.938 nan 8.150 nan 0.000 0.443 92 R N -1.041 119.448 120.500 -0.019 0.000 2.070 92 R HA -0.133 4.207 4.340 -0.002 0.000 0.233 92 R C 2.012 178.269 176.300 -0.071 0.000 1.137 92 R CA 1.795 57.874 56.100 -0.036 0.000 0.945 92 R CB -0.434 29.847 30.300 -0.031 0.000 0.845 92 R HN 0.396 nan 8.270 nan 0.000 0.430 93 L N 1.084 122.258 121.223 -0.083 0.000 2.141 93 L HA -0.089 4.251 4.340 -0.002 0.000 0.209 93 L C 2.457 179.268 176.870 -0.098 0.000 1.094 93 L CA 1.611 56.368 54.840 -0.138 0.000 0.763 93 L CB -0.582 41.416 42.059 -0.103 0.000 0.908 93 L HN 0.117 nan 8.230 nan 0.000 0.437 94 R N 0.089 120.561 120.500 -0.047 0.000 2.081 94 R HA -0.153 4.186 4.340 -0.002 0.000 0.235 94 R C 2.194 178.471 176.300 -0.038 0.000 1.131 94 R CA 1.717 57.798 56.100 -0.032 0.000 0.960 94 R CB -0.349 29.945 30.300 -0.010 0.000 0.856 94 R HN 0.283 nan 8.270 nan 0.000 0.436 95 K N -0.296 120.082 120.400 -0.036 0.000 2.063 95 K HA -0.152 4.167 4.320 -0.002 0.000 0.208 95 K C 1.891 178.466 176.600 -0.041 0.000 1.048 95 K CA 1.541 57.812 56.287 -0.028 0.000 0.928 95 K CB -0.330 32.157 32.500 -0.022 0.000 0.713 95 K HN 0.100 nan 8.250 nan 0.000 0.442 96 L N 1.669 122.844 121.223 -0.080 0.000 2.093 96 L HA -0.147 4.192 4.340 -0.002 0.000 0.208 96 L C 2.175 178.994 176.870 -0.084 0.000 1.085 96 L CA 1.716 56.494 54.840 -0.103 0.000 0.755 96 L CB -0.347 41.578 42.059 -0.224 0.000 0.904 96 L HN 0.184 nan 8.230 nan 0.000 0.435 97 E N -1.140 119.005 120.200 -0.091 0.000 2.072 97 E HA -0.173 4.176 4.350 -0.002 0.000 0.191 97 E C 2.074 178.634 176.600 -0.067 0.000 0.985 97 E CA 1.432 57.784 56.400 -0.080 0.000 0.801 97 E CB 0.041 29.698 29.700 -0.071 0.000 0.750 97 E HN 0.364 nan 8.360 nan 0.000 0.452 98 V N 1.213 121.103 119.914 -0.040 0.000 2.343 98 V HA -0.247 3.872 4.120 -0.002 0.000 0.247 98 V C 2.338 178.452 176.094 0.033 0.000 1.051 98 V CA 2.181 64.481 62.300 -0.000 0.000 1.036 98 V CB -0.548 31.290 31.823 0.025 0.000 0.654 98 V HN 0.343 nan 8.190 nan 0.000 0.451 99 E N 0.041 120.253 120.200 0.020 0.000 2.058 99 E HA -0.241 4.108 4.350 -0.002 0.000 0.194 99 E C 2.275 178.908 176.600 0.054 0.000 0.997 99 E CA 1.468 57.887 56.400 0.032 0.000 0.801 99 E CB -0.255 29.454 29.700 0.016 0.000 0.746 99 E HN 0.578 nan 8.360 nan 0.000 0.450 100 A N 1.085 123.941 122.820 0.061 0.000 1.930 100 A HA -0.182 4.137 4.320 -0.002 0.000 0.217 100 A C 1.941 179.648 177.584 0.204 0.000 1.175 100 A CA 1.346 53.476 52.037 0.154 0.000 0.627 100 A CB -0.537 18.548 19.000 0.141 0.000 0.815 100 A HN 0.250 nan 8.150 nan 0.000 0.443 101 N N 0.464 119.210 118.700 0.076 0.000 2.120 101 N HA -0.147 4.593 4.740 -0.002 0.000 0.188 101 N C 1.314 176.967 175.510 0.237 0.000 1.024 101 N CA 1.385 54.474 53.050 0.066 0.000 0.852 101 N CB -0.362 38.010 38.487 -0.193 0.000 1.003 101 N HN 0.458 nan 8.380 nan 0.000 0.424 102 N N 1.391 120.213 118.700 0.203 0.000 2.084 102 N HA -0.091 4.648 4.740 -0.002 0.000 0.190 102 N C 1.733 177.318 175.510 0.125 0.000 1.030 102 N CA 1.096 54.255 53.050 0.182 0.000 0.849 102 N CB -0.441 38.118 38.487 0.120 0.000 1.012 102 N HN 0.213 nan 8.380 nan 0.000 0.423 103 A N 0.279 123.139 122.820 0.067 0.000 1.898 103 A HA -0.038 4.281 4.320 -0.002 0.000 0.216 103 A C 1.890 179.420 177.584 -0.090 0.000 1.181 103 A CA 0.972 52.975 52.037 -0.058 0.000 0.620 103 A CB -0.793 18.099 19.000 -0.179 0.000 0.819 103 A HN 0.200 nan 8.150 nan 0.000 0.442 104 F N -0.116 119.888 119.950 0.090 0.000 2.558 104 F HA -0.025 4.501 4.527 -0.001 0.000 0.298 104 F C 1.973 177.903 175.800 0.216 0.000 1.119 104 F CA 0.953 59.026 58.000 0.121 0.000 1.451 104 F CB -0.077 38.923 39.000 0.001 0.000 1.091 104 F HN 0.190 nan 8.300 nan 0.000 0.563 105 D N 0.163 120.760 120.400 0.329 0.000 2.117 105 D HA -0.158 4.481 4.640 -0.002 0.000 0.197 105 D C 2.057 178.484 176.300 0.213 0.000 0.987 105 D CA 1.273 55.440 54.000 0.278 0.000 0.829 105 D CB -0.045 40.914 40.800 0.264 0.000 0.961 105 D HN 0.342 nan 8.370 nan 0.000 0.460 106 Q N -1.097 118.805 119.800 0.169 0.000 2.083 106 Q HA -0.158 4.181 4.340 -0.002 0.000 0.198 106 Q C 2.037 178.135 176.000 0.164 0.000 0.969 106 Q CA 0.840 56.714 55.803 0.118 0.000 0.838 106 Q CB -0.259 28.517 28.738 0.064 0.000 0.900 106 Q HN 0.425 nan 8.270 nan 0.000 0.436 107 Y N 1.946 122.296 120.300 0.082 0.000 2.114 107 Y HA -0.317 4.232 4.550 -0.001 0.000 0.282 107 Y C 2.530 178.623 175.900 0.321 0.000 1.165 107 Y CA 1.989 60.197 58.100 0.179 0.000 1.148 107 Y CB -0.063 38.486 38.460 0.149 0.000 0.972 107 Y HN -0.060 nan 8.280 nan 0.000 0.504 108 R N 0.180 120.960 120.500 0.466 0.000 2.080 108 R HA -0.223 4.116 4.340 -0.002 0.000 0.236 108 R C 1.990 178.456 176.300 0.276 0.000 1.137 108 R CA 2.265 58.602 56.100 0.395 0.000 0.943 108 R CB -0.776 29.679 30.300 0.258 0.000 0.846 108 R HN 0.415 nan 8.270 nan 0.000 0.431 109 D N 0.188 120.687 120.400 0.165 0.000 2.123 109 D HA -0.140 4.499 4.640 -0.002 0.000 0.196 109 D C 2.092 178.403 176.300 0.018 0.000 0.992 109 D CA 1.184 55.235 54.000 0.086 0.000 0.833 109 D CB -0.057 40.774 40.800 0.052 0.000 0.954 109 D HN 0.286 nan 8.370 nan 0.000 0.455 110 L N -1.078 120.125 121.223 -0.032 0.000 2.046 110 L HA -0.168 4.171 4.340 -0.002 0.000 0.208 110 L C 1.983 178.657 176.870 -0.326 0.000 1.077 110 L CA 1.034 55.761 54.840 -0.189 0.000 0.747 110 L CB -0.356 41.556 42.059 -0.246 0.000 0.896 110 L HN 0.169 nan 8.230 nan 0.000 0.432 111 Y N -2.488 117.646 120.300 -0.276 0.000 2.479 111 Y HA 0.022 4.571 4.550 -0.001 0.000 0.283 111 Y C 1.808 177.374 175.900 -0.557 0.000 1.109 111 Y CA 0.629 58.438 58.100 -0.486 0.000 1.239 111 Y CB 0.344 38.340 38.460 -0.773 0.000 1.108 111 Y HN -0.028 nan 8.280 nan 0.000 0.548 112 F N -0.599 119.301 119.950 -0.082 0.000 2.717 112 F HA 0.153 4.679 4.527 -0.001 0.000 0.297 112 F C 0.518 176.272 175.800 -0.077 0.000 1.113 112 F CA -0.089 57.843 58.000 -0.114 0.000 1.319 112 F CB 0.069 39.000 39.000 -0.115 0.000 1.097 112 F HN -0.173 nan 8.300 nan 0.000 0.595 113 E N 0.813 121.069 120.200 0.094 0.000 2.328 113 E HA -0.116 4.233 4.350 -0.002 0.000 0.233 113 E C 0.587 177.223 176.600 0.060 0.000 1.219 113 E CA 0.365 56.788 56.400 0.038 0.000 0.717 113 E CB -1.606 28.088 29.700 -0.010 0.000 1.210 113 E HN 0.636 nan 8.360 nan 0.000 0.381 114 G N -1.661 107.193 108.800 0.090 0.000 2.332 114 G HA2 0.471 4.430 3.960 -0.002 0.000 0.265 114 G HA3 0.471 4.430 3.960 -0.002 0.000 0.265 114 G C 0.256 175.198 174.900 0.071 0.000 1.329 114 G CA -0.024 45.118 45.100 0.070 0.000 0.949 114 G HN 1.033 nan 8.290 nan 0.000 0.476 115 G N -2.222 106.608 108.800 0.050 0.000 2.697 115 G HA2 0.290 4.249 3.960 -0.002 0.000 0.240 115 G HA3 0.290 4.249 3.960 -0.002 0.000 0.240 115 G C -0.202 174.713 174.900 0.026 0.000 1.346 115 G CA 0.641 45.755 45.100 0.022 0.000 0.887 115 G HN 1.901 nan 8.290 nan 0.000 0.569 116 V N 0.143 120.067 119.914 0.017 0.000 2.876 116 V HA 0.843 4.962 4.120 -0.002 0.000 0.312 116 V C 0.406 176.542 176.094 0.070 0.000 1.085 116 V CA 0.165 62.509 62.300 0.075 0.000 0.945 116 V CB 1.970 33.850 31.823 0.096 0.000 1.017 116 V HN 1.894 nan 8.190 nan 0.000 0.428 117 S N 1.653 117.445 115.700 0.155 0.000 2.599 117 S HA 0.931 5.400 4.470 -0.002 0.000 0.287 117 S C -0.813 173.868 174.600 0.135 0.000 1.105 117 S CA -0.686 57.593 58.200 0.133 0.000 0.899 117 S CB 2.189 65.497 63.200 0.180 0.000 1.100 117 S HN 0.703 nan 8.310 nan 0.000 0.482 118 S N 0.144 115.821 115.700 -0.039 0.000 2.535 118 S HA 0.646 5.115 4.470 -0.002 0.000 0.272 118 S C -1.571 172.742 174.600 -0.478 0.000 1.149 118 S CA -0.698 57.309 58.200 -0.322 0.000 0.888 118 S CB 1.702 64.732 63.200 -0.284 0.000 1.110 118 S HN 0.827 nan 8.310 nan 0.000 0.463 119 V N 3.061 122.551 119.914 -0.707 0.000 2.577 119 V HA 0.538 4.657 4.120 -0.002 0.000 0.303 119 V C -1.758 173.915 176.094 -0.702 0.000 1.042 119 V CA -0.608 61.367 62.300 -0.542 0.000 0.872 119 V CB 1.207 32.850 31.823 -0.300 0.000 0.998 119 V HN 0.902 nan 8.190 nan 0.000 0.423 120 Y N 4.712 125.006 120.300 -0.010 0.000 2.376 120 Y HA 0.743 5.292 4.550 -0.001 0.000 0.340 120 Y C -0.074 175.931 175.900 0.176 0.000 0.965 120 Y CA -0.822 57.319 58.100 0.069 0.000 1.078 120 Y CB 1.714 40.248 38.460 0.124 0.000 1.193 120 Y HN 0.402 nan 8.280 nan 0.000 0.452 121 L N 2.872 124.268 121.223 0.289 0.000 2.322 121 L HA 0.647 4.986 4.340 -0.002 0.000 0.269 121 L C -1.082 176.035 176.870 0.411 0.000 1.012 121 L CA -0.928 54.040 54.840 0.213 0.000 0.815 121 L CB 1.967 44.022 42.059 -0.007 0.000 1.295 121 L HN 0.848 nan 8.230 nan 0.000 0.438 122 W N -0.292 121.072 121.300 0.107 0.000 3.213 122 W HA 0.472 5.131 4.660 -0.001 0.000 0.318 122 W C -1.344 175.246 176.519 0.119 0.000 1.248 122 W CA -0.825 56.578 57.345 0.096 0.000 1.187 122 W CB 0.519 30.039 29.460 0.101 0.000 1.403 122 W HN 0.223 nan 8.180 nan 0.000 0.556 123 D N 2.306 122.857 120.400 0.252 0.000 2.382 123 D HA 0.361 5.000 4.640 -0.002 0.000 0.245 123 D C -0.093 176.286 176.300 0.133 0.000 1.120 123 D CA 0.374 54.457 54.000 0.140 0.000 0.890 123 D CB 1.373 42.247 40.800 0.123 0.000 1.201 123 D HN 0.388 nan 8.370 nan 0.000 0.433 124 L N 1.036 122.287 121.223 0.047 0.000 2.256 124 L HA 0.164 4.503 4.340 -0.002 0.000 0.261 124 L C 1.342 178.201 176.870 -0.017 0.000 1.022 124 L CA -0.909 53.948 54.840 0.028 0.000 0.828 124 L CB 1.448 43.483 42.059 -0.040 0.000 1.374 124 L HN 0.214 nan 8.230 nan 0.000 0.436 125 D N -0.622 119.742 120.400 -0.059 0.000 2.087 125 D HA -0.184 4.456 4.640 -0.002 0.000 0.192 125 D C 1.171 177.255 176.300 -0.360 0.000 0.993 125 D CA 1.815 55.676 54.000 -0.231 0.000 0.828 125 D CB 0.227 40.859 40.800 -0.279 0.000 0.968 125 D HN 0.365 nan 8.370 nan 0.000 0.448 126 H N -1.433 117.628 119.070 -0.014 0.000 2.472 126 H HA 0.518 5.073 4.556 -0.002 0.000 0.287 126 H C 0.859 176.156 175.328 -0.052 0.000 1.112 126 H CA 0.398 56.432 56.048 -0.024 0.000 1.021 126 H CB 0.746 30.488 29.762 -0.032 0.000 1.635 126 H HN 0.209 nan 8.280 nan 0.000 0.559 127 G N 0.755 109.563 108.800 0.012 0.000 2.591 127 G HA2 0.196 4.155 3.960 -0.002 0.000 0.104 127 G HA3 0.196 4.155 3.960 -0.002 0.000 0.104 127 G C -1.655 173.253 174.900 0.013 0.000 1.097 127 G CA -0.258 44.818 45.100 -0.040 0.000 1.076 127 G HN 0.195 nan 8.290 nan 0.000 0.485 128 F N -1.172 118.639 119.950 -0.232 0.000 2.741 128 F HA 0.931 5.457 4.527 -0.002 0.000 0.311 128 F C -0.306 175.219 175.800 -0.458 0.000 1.149 128 F CA -0.833 56.977 58.000 -0.316 0.000 0.930 128 F CB 1.088 39.923 39.000 -0.275 0.000 1.312 128 F HN 1.363 nan 8.300 nan 0.000 0.450 129 A N 0.366 122.823 122.820 -0.605 0.000 2.387 129 A HA 1.066 5.385 4.320 -0.002 0.000 0.298 129 A C -0.413 176.603 177.584 -0.947 0.000 1.165 129 A CA -0.644 50.823 52.037 -0.950 0.000 0.814 129 A CB 1.310 19.481 19.000 -1.382 0.000 1.357 129 A HN 2.131 nan 8.150 nan 0.000 0.443 130 G N -1.948 106.358 108.800 -0.822 0.000 2.523 130 G HA2 0.594 4.553 3.960 -0.002 0.000 0.291 130 G HA3 0.594 4.553 3.960 -0.002 0.000 0.291 130 G C -1.978 172.827 174.900 -0.159 0.000 1.450 130 G CA 0.163 45.043 45.100 -0.368 0.000 0.790 130 G HN 1.706 nan 8.290 nan 0.000 0.496 131 V N 0.260 120.190 119.914 0.026 0.000 2.656 131 V HA 0.772 4.891 4.120 -0.002 0.000 0.307 131 V C -1.125 174.912 176.094 -0.095 0.000 1.051 131 V CA -0.891 61.376 62.300 -0.055 0.000 0.893 131 V CB 1.471 33.237 31.823 -0.096 0.000 0.999 131 V HN 0.620 nan 8.190 nan 0.000 0.426 132 I N 7.390 127.863 120.570 -0.162 0.000 2.339 132 I HA 0.486 4.655 4.170 -0.002 0.000 0.290 132 I C -0.354 175.711 176.117 -0.086 0.000 0.994 132 I CA 0.063 61.184 61.300 -0.298 0.000 1.191 132 I CB 1.513 39.101 38.000 -0.687 0.000 1.343 132 I HN 0.424 nan 8.210 nan 0.000 0.458 133 L N 7.342 128.528 121.223 -0.061 0.000 2.322 133 L HA 0.672 5.011 4.340 -0.002 0.000 0.281 133 L C -0.624 176.267 176.870 0.035 0.000 1.014 133 L CA -0.537 54.324 54.840 0.035 0.000 0.815 133 L CB 1.496 43.608 42.059 0.088 0.000 1.247 133 L HN 0.430 nan 8.230 nan 0.000 0.421 134 I N 2.878 123.484 120.570 0.061 0.000 2.533 134 I HA 0.415 4.584 4.170 -0.002 0.000 0.290 134 I C -0.666 175.455 176.117 0.006 0.000 1.056 134 I CA -0.688 60.588 61.300 -0.041 0.000 1.057 134 I CB 2.360 40.226 38.000 -0.223 0.000 1.240 134 I HN 0.402 nan 8.210 nan 0.000 0.423 135 K N 5.333 125.715 120.400 -0.030 0.000 2.463 135 K HA 0.582 4.901 4.320 -0.002 0.000 0.255 135 K C -1.285 175.328 176.600 0.022 0.000 0.942 135 K CA -0.664 55.660 56.287 0.062 0.000 0.814 135 K CB 1.369 33.909 32.500 0.067 0.000 1.122 135 K HN 0.414 nan 8.250 nan 0.000 0.425 136 K N 2.712 123.180 120.400 0.115 0.000 2.541 136 K HA 0.726 5.045 4.320 -0.002 0.000 0.250 136 K C -1.644 175.070 176.600 0.191 0.000 0.950 136 K CA -0.487 55.869 56.287 0.116 0.000 0.805 136 K CB 1.782 34.349 32.500 0.112 0.000 1.166 136 K HN 0.588 nan 8.250 nan 0.000 0.430 137 A N 2.862 125.764 122.820 0.137 0.000 2.306 137 A HA 0.698 5.017 4.320 -0.002 0.000 0.314 137 A C 0.301 177.960 177.584 0.126 0.000 1.164 137 A CA -0.213 51.906 52.037 0.135 0.000 0.822 137 A CB 0.756 19.811 19.000 0.091 0.000 1.130 137 A HN 0.831 nan 8.150 nan 0.000 0.496 138 G N 0.465 109.345 108.800 0.135 0.000 2.569 138 G HA2 0.362 4.321 3.960 -0.002 0.000 0.249 138 G HA3 0.362 4.321 3.960 -0.002 0.000 0.249 138 G C 0.227 175.175 174.900 0.079 0.000 1.216 138 G CA 0.308 45.475 45.100 0.111 0.000 0.845 138 G HN 0.809 nan 8.290 nan 0.000 0.568 139 D N -1.261 119.176 120.400 0.062 0.000 2.349 139 D HA 0.157 4.796 4.640 -0.002 0.000 0.224 139 D C 1.649 177.975 176.300 0.042 0.000 1.029 139 D CA 0.598 54.625 54.000 0.046 0.000 0.879 139 D CB -0.160 40.661 40.800 0.034 0.000 0.906 139 D HN 1.021 nan 8.370 nan 0.000 0.528 140 G N -0.444 108.387 108.800 0.051 0.000 2.143 140 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.249 140 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.249 140 G C 0.389 175.312 174.900 0.039 0.000 0.981 140 G CA 0.217 45.346 45.100 0.047 0.000 0.665 140 G HN 0.429 nan 8.290 nan 0.000 0.528 141 S N 0.254 115.975 115.700 0.035 0.000 2.566 141 S HA 0.359 4.828 4.470 -0.002 0.000 0.280 141 S C 1.304 175.919 174.600 0.026 0.000 1.343 141 S CA 0.782 58.997 58.200 0.025 0.000 1.036 141 S CB 0.498 63.710 63.200 0.019 0.000 0.866 141 S HN 0.610 nan 8.310 nan 0.000 0.526 142 K N 0.955 121.367 120.400 0.020 0.000 3.020 142 K HA -0.239 4.080 4.320 -0.002 0.000 0.266 142 K C -0.130 176.486 176.600 0.026 0.000 1.067 142 K CA 0.989 57.288 56.287 0.019 0.000 0.780 142 K CB -1.461 31.048 32.500 0.015 0.000 1.220 142 K HN 0.771 nan 8.250 nan 0.000 0.483 143 K N -1.330 119.088 120.400 0.029 0.000 3.281 143 K HA -0.202 4.117 4.320 -0.002 0.000 0.295 143 K C -0.202 176.425 176.600 0.045 0.000 1.233 143 K CA 1.343 57.651 56.287 0.034 0.000 0.866 143 K CB -1.059 31.459 32.500 0.029 0.000 1.265 143 K HN 0.286 nan 8.250 nan 0.000 0.482 144 I N 1.523 122.124 120.570 0.051 0.000 2.339 144 I HA 0.205 4.374 4.170 -0.002 0.000 0.290 144 I C 0.249 176.414 176.117 0.079 0.000 0.994 144 I CA -0.581 60.761 61.300 0.070 0.000 1.191 144 I CB 1.457 39.503 38.000 0.076 0.000 1.343 144 I HN -0.060 nan 8.210 nan 0.000 0.458 145 K N 4.088 124.542 120.400 0.089 0.000 2.258 145 K HA 0.624 4.943 4.320 -0.002 0.000 0.284 145 K C 0.220 176.904 176.600 0.140 0.000 1.051 145 K CA -0.109 56.237 56.287 0.098 0.000 0.923 145 K CB 1.580 34.129 32.500 0.081 0.000 1.046 145 K HN 0.859 nan 8.250 nan 0.000 0.474 146 G N 0.672 109.564 108.800 0.153 0.000 2.571 146 G HA2 0.580 4.539 3.960 -0.002 0.000 0.304 146 G HA3 0.580 4.539 3.960 -0.002 0.000 0.304 146 G C -1.533 173.507 174.900 0.234 0.000 1.314 146 G CA -0.476 44.748 45.100 0.206 0.000 0.975 146 G HN 0.671 nan 8.290 nan 0.000 0.485 147 C N 2.155 121.648 119.300 0.323 0.000 2.880 147 C HA 0.845 5.304 4.460 -0.002 0.000 0.320 147 C C -1.845 173.422 174.990 0.462 0.000 1.176 147 C CA -0.790 58.449 59.018 0.368 0.000 1.390 147 C CB 1.263 29.202 27.740 0.332 0.000 1.846 147 C HN 0.810 nan 8.230 nan 0.000 0.478 148 W N 5.243 126.673 121.300 0.218 0.000 2.619 148 W HA 0.549 5.208 4.660 -0.001 0.000 0.327 148 W C -1.636 174.977 176.519 0.157 0.000 1.027 148 W CA -0.429 57.021 57.345 0.175 0.000 1.233 148 W CB 1.463 31.048 29.460 0.208 0.000 1.370 148 W HN 0.784 nan 8.180 nan 0.000 0.453 149 D N 3.290 123.791 120.400 0.169 0.000 2.308 149 D HA 0.337 4.976 4.640 -0.002 0.000 0.242 149 D C -0.645 175.672 176.300 0.029 0.000 1.059 149 D CA -0.183 53.930 54.000 0.189 0.000 0.830 149 D CB 1.982 42.886 40.800 0.172 0.000 1.161 149 D HN -0.025 nan 8.370 nan 0.000 0.494 150 S N 1.580 117.412 115.700 0.219 0.000 2.437 150 S HA 0.530 4.999 4.470 -0.002 0.000 0.305 150 S C -0.315 174.266 174.600 -0.030 0.000 1.109 150 S CA -0.628 57.632 58.200 0.101 0.000 1.099 150 S CB 0.456 63.890 63.200 0.388 0.000 1.004 150 S HN 0.339 nan 8.310 nan 0.000 0.475 151 I N 4.644 125.098 120.570 -0.193 0.000 2.495 151 I HA 0.261 4.430 4.170 -0.002 0.000 0.277 151 I C -0.660 175.311 176.117 -0.243 0.000 1.045 151 I CA -0.448 60.784 61.300 -0.112 0.000 1.135 151 I CB 0.759 38.760 38.000 0.001 0.000 1.241 151 I HN 0.521 nan 8.210 nan 0.000 0.469 152 H N 5.760 124.816 119.070 -0.023 0.000 2.597 152 H HA 0.411 4.966 4.556 -0.001 0.000 0.303 152 H C -0.610 174.657 175.328 -0.100 0.000 1.057 152 H CA -0.503 55.509 56.048 -0.060 0.000 1.261 152 H CB 2.111 31.810 29.762 -0.105 0.000 1.397 152 H HN 0.175 nan 8.280 nan 0.000 0.461 153 V N 4.772 124.695 119.914 0.016 0.000 2.370 153 V HA 0.180 4.299 4.120 -0.002 0.000 0.283 153 V C 0.143 176.211 176.094 -0.043 0.000 1.023 153 V CA -0.685 61.582 62.300 -0.055 0.000 0.857 153 V CB 2.025 33.823 31.823 -0.041 0.000 0.985 153 V HN 0.420 nan 8.190 nan 0.000 0.443 154 V N 4.921 124.770 119.914 -0.108 0.000 2.604 154 V HA 0.594 4.713 4.120 -0.002 0.000 0.305 154 V C -0.422 175.539 176.094 -0.222 0.000 1.043 154 V CA -0.329 61.904 62.300 -0.111 0.000 0.888 154 V CB 1.927 33.709 31.823 -0.068 0.000 0.995 154 V HN 1.027 nan 8.190 nan 0.000 0.429 155 E N 4.800 124.882 120.200 -0.197 0.000 2.158 155 E HA 0.624 4.973 4.350 -0.002 0.000 0.271 155 E C -1.842 174.532 176.600 -0.377 0.000 0.911 155 E CA -0.566 55.663 56.400 -0.285 0.000 0.767 155 E CB 2.052 31.664 29.700 -0.147 0.000 1.120 155 E HN 0.539 nan 8.360 nan 0.000 0.405 156 V N 5.068 124.594 119.914 -0.646 0.000 2.409 156 V HA 0.226 4.345 4.120 -0.002 0.000 0.291 156 V C -0.666 175.056 176.094 -0.619 0.000 1.020 156 V CA -0.716 61.073 62.300 -0.853 0.000 0.848 156 V CB 1.531 32.439 31.823 -1.525 0.000 0.990 156 V HN 0.716 nan 8.190 nan 0.000 0.430 157 Q N 3.946 123.504 119.800 -0.404 0.000 2.400 157 Q HA 0.451 4.790 4.340 -0.002 0.000 0.255 157 Q C -0.334 175.571 176.000 -0.159 0.000 1.008 157 Q CA -0.320 55.363 55.803 -0.199 0.000 0.841 157 Q CB 1.953 30.638 28.738 -0.089 0.000 1.220 157 Q HN 0.701 nan 8.270 nan 0.000 0.474 164 T N -2.300 112.270 114.554 0.026 0.000 2.865 164 T HA 0.910 5.259 4.350 -0.002 0.000 0.294 164 T C -0.544 174.187 174.700 0.051 0.000 1.119 164 T CA -0.047 62.081 62.100 0.047 0.000 1.007 164 T CB 1.805 70.704 68.868 0.051 0.000 1.225 164 T HN 1.886 nan 8.240 nan 0.000 0.515 165 A N 0.646 123.509 122.820 0.072 0.000 2.556 165 A HA 0.733 5.053 4.320 -0.002 0.000 0.294 165 A C -1.470 176.070 177.584 -0.072 0.000 1.091 165 A CA -0.828 51.180 52.037 -0.048 0.000 0.704 165 A CB 1.218 20.132 19.000 -0.143 0.000 1.300 165 A HN 1.154 nan 8.150 nan 0.000 0.406 166 H N 0.014 118.926 119.070 -0.263 0.000 2.488 166 H HA 0.644 5.199 4.556 -0.002 0.000 0.322 166 H C -1.766 173.343 175.328 -0.365 0.000 1.078 166 H CA 0.051 55.992 56.048 -0.179 0.000 1.260 166 H CB 0.471 30.166 29.762 -0.113 0.000 1.425 166 H HN 0.492 nan 8.280 nan 0.000 0.471 167 Y N 3.325 123.333 120.300 -0.487 0.000 2.352 167 Y HA 0.303 4.852 4.550 -0.001 0.000 0.339 167 Y C 0.073 175.727 175.900 -0.410 0.000 0.992 167 Y CA -0.842 57.048 58.100 -0.350 0.000 1.100 167 Y CB 1.491 39.823 38.460 -0.214 0.000 1.192 167 Y HN 0.493 nan 8.280 nan 0.000 0.458 168 K N 3.718 124.053 120.400 -0.108 0.000 2.413 168 K HA 0.612 4.931 4.320 -0.002 0.000 0.257 168 K C -2.046 174.543 176.600 -0.019 0.000 0.946 168 K CA -0.870 55.383 56.287 -0.056 0.000 0.823 168 K CB 1.132 33.630 32.500 -0.003 0.000 1.109 168 K HN 0.632 nan 8.250 nan 0.000 0.427 169 L N 3.439 124.662 121.223 0.000 0.000 2.349 169 L HA 0.489 4.828 4.340 -0.002 0.000 0.278 169 L C -1.328 175.565 176.870 0.039 0.000 0.996 169 L CA 0.164 55.016 54.840 0.018 0.000 0.825 169 L CB 2.057 44.127 42.059 0.019 0.000 1.243 169 L HN 0.573 nan 8.230 nan 0.000 0.412 170 T N 3.376 117.957 114.554 0.046 0.000 2.809 170 T HA 0.567 4.916 4.350 -0.002 0.000 0.296 170 T C -0.546 174.184 174.700 0.050 0.000 1.015 170 T CA -0.414 61.715 62.100 0.049 0.000 0.954 170 T CB 0.896 69.795 68.868 0.051 0.000 0.950 170 T HN 0.619 nan 8.240 nan 0.000 0.450 171 S N 2.547 118.275 115.700 0.046 0.000 2.473 171 S HA 0.634 5.103 4.470 -0.002 0.000 0.307 171 S C -0.059 174.493 174.600 -0.080 0.000 1.094 171 S CA -0.780 57.410 58.200 -0.017 0.000 1.070 171 S CB 1.521 64.801 63.200 0.133 0.000 1.019 171 S HN 0.624 nan 8.310 nan 0.000 0.480 172 T N 2.552 117.018 114.554 -0.147 0.000 2.797 172 T HA 0.563 4.912 4.350 -0.002 0.000 0.279 172 T C -0.548 174.021 174.700 -0.218 0.000 0.991 172 T CA -0.478 61.542 62.100 -0.134 0.000 0.979 172 T CB 1.205 70.029 68.868 -0.073 0.000 0.943 172 T HN 0.341 nan 8.240 nan 0.000 0.444 173 V N 4.680 124.444 119.914 -0.250 0.000 2.495 173 V HA 0.508 4.627 4.120 -0.002 0.000 0.298 173 V C -0.255 175.577 176.094 -0.437 0.000 1.031 173 V CA -0.807 61.253 62.300 -0.400 0.000 0.871 173 V CB 1.680 33.174 31.823 -0.548 0.000 0.988 173 V HN 0.853 nan 8.190 nan 0.000 0.432 174 M N 5.630 124.960 119.600 -0.449 0.000 2.336 174 M HA 0.640 5.119 4.480 -0.002 0.000 0.342 174 M C -1.222 174.652 176.300 -0.711 0.000 1.128 174 M CA -0.695 54.300 55.300 -0.508 0.000 1.016 174 M CB 1.959 34.466 32.600 -0.156 0.000 1.665 174 M HN 0.462 nan 8.290 nan 0.000 0.445 175 L N 3.577 124.243 121.223 -0.929 0.000 2.439 175 L HA 0.631 4.970 4.340 -0.002 0.000 0.270 175 L C -2.384 174.089 176.870 -0.661 0.000 0.972 175 L CA 0.011 54.430 54.840 -0.701 0.000 0.836 175 L CB 1.396 42.962 42.059 -0.821 0.000 1.255 175 L HN 0.686 nan 8.230 nan 0.000 0.404 176 W N 6.388 127.719 121.300 0.051 0.000 2.600 176 W HA 0.757 5.416 4.660 -0.002 0.000 0.325 176 W C -1.268 175.326 176.519 0.124 0.000 1.034 176 W CA -0.554 56.852 57.345 0.102 0.000 1.226 176 W CB 1.536 31.040 29.460 0.073 0.000 1.379 176 W HN 0.270 nan 8.180 nan 0.000 0.466 177 L N 4.699 126.128 121.223 0.343 0.000 2.410 177 L HA 0.570 4.909 4.340 -0.002 0.000 0.270 177 L C -0.478 176.529 176.870 0.228 0.000 0.983 177 L CA -0.996 54.007 54.840 0.271 0.000 0.822 177 L CB 1.772 44.004 42.059 0.288 0.000 1.285 177 L HN 0.406 nan 8.230 nan 0.000 0.409 178 Q N 1.691 121.599 119.800 0.180 0.000 2.309 178 Q HA 0.674 5.014 4.340 -0.002 0.000 0.273 178 Q C -1.326 174.737 176.000 0.105 0.000 1.040 178 Q CA -0.681 55.204 55.803 0.136 0.000 0.834 178 Q CB 3.082 31.893 28.738 0.122 0.000 1.345 178 Q HN 0.495 nan 8.270 nan 0.000 0.414 179 T N 0.829 115.435 114.554 0.087 0.000 2.894 179 T HA 0.472 4.821 4.350 -0.002 0.000 0.309 179 T C -1.213 173.519 174.700 0.054 0.000 1.208 179 T CA -0.407 61.734 62.100 0.067 0.000 1.016 179 T CB 1.141 70.049 68.868 0.066 0.000 1.192 179 T HN 0.581 nan 8.240 nan 0.000 0.491 180 N N 2.306 121.032 118.700 0.043 0.000 2.541 180 N HA 0.272 5.011 4.740 -0.002 0.000 0.297 180 N C -0.646 174.881 175.510 0.029 0.000 1.503 180 N CA -0.315 52.756 53.050 0.034 0.000 0.919 180 N CB 0.639 39.144 38.487 0.029 0.000 1.305 180 N HN 0.503 nan 8.380 nan 0.000 0.501 181 K N -0.186 120.232 120.400 0.031 0.000 2.319 181 K HA 0.065 4.384 4.320 -0.002 0.000 0.265 181 K C 1.320 177.934 176.600 0.023 0.000 1.000 181 K CA 0.106 56.409 56.287 0.026 0.000 0.943 181 K CB 0.623 33.140 32.500 0.027 0.000 0.950 181 K HN 0.166 nan 8.250 nan 0.000 0.485 182 T N -1.053 113.513 114.554 0.019 0.000 3.139 182 T HA -0.072 4.277 4.350 -0.002 0.000 0.267 182 T C 1.686 176.397 174.700 0.018 0.000 1.164 182 T CA 0.550 62.660 62.100 0.017 0.000 1.075 182 T CB -0.499 68.378 68.868 0.014 0.000 0.904 182 T HN 0.686 nan 8.240 nan 0.000 0.540 183 G N 1.447 110.259 108.800 0.020 0.000 2.900 183 G HA2 -0.128 3.831 3.960 -0.002 0.000 0.212 183 G HA3 -0.128 3.831 3.960 -0.002 0.000 0.212 183 G C 1.118 176.030 174.900 0.019 0.000 1.359 183 G CA 2.293 47.405 45.100 0.020 0.000 0.800 183 G HN 1.133 nan 8.290 nan 0.000 0.680 184 S N -3.606 112.107 115.700 0.022 0.000 1.226 184 S HA -0.044 4.426 4.470 -0.002 0.000 0.253 184 S C 2.022 176.638 174.600 0.026 0.000 0.581 184 S CA 1.599 59.815 58.200 0.027 0.000 0.983 184 S CB -1.630 61.588 63.200 0.030 0.000 0.923 184 S HN 2.591 nan 8.310 nan 0.000 0.488 185 G N 1.639 110.453 108.800 0.023 0.000 2.582 185 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.300 185 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.300 185 G C -0.033 174.884 174.900 0.028 0.000 1.300 185 G CA 0.635 45.749 45.100 0.023 0.000 0.959 185 G HN 1.675 nan 8.290 nan 0.000 0.548 186 T N 1.125 115.695 114.554 0.027 0.000 2.834 186 T HA 0.453 4.802 4.350 -0.002 0.000 0.298 186 T C 0.416 175.140 174.700 0.040 0.000 0.966 186 T CA 0.904 63.023 62.100 0.033 0.000 1.141 186 T CB 0.728 69.614 68.868 0.029 0.000 0.905 186 T HN 0.610 nan 8.240 nan 0.000 0.535 187 M N 4.446 124.076 119.600 0.051 0.000 2.197 187 M HA 0.395 4.875 4.480 -0.002 0.000 0.301 187 M C -1.271 175.077 176.300 0.079 0.000 0.987 187 M CA -0.695 54.642 55.300 0.060 0.000 0.921 187 M CB 1.124 33.763 32.600 0.065 0.000 1.569 187 M HN 0.397 nan 8.290 nan 0.000 0.431 188 N N 5.060 123.808 118.700 0.080 0.000 2.399 188 N HA 0.472 5.212 4.740 -0.002 0.000 0.284 188 N C -2.327 173.246 175.510 0.104 0.000 1.025 188 N CA -0.403 52.712 53.050 0.108 0.000 0.885 188 N CB 1.970 40.521 38.487 0.106 0.000 1.339 188 N HN 0.705 nan 8.380 nan 0.000 0.487 189 L N 3.286 124.593 121.223 0.140 0.000 2.345 189 L HA 0.825 5.164 4.340 -0.002 0.000 0.274 189 L C -0.202 176.770 176.870 0.170 0.000 0.999 189 L CA -0.206 54.692 54.840 0.097 0.000 0.849 189 L CB 1.053 43.189 42.059 0.128 0.000 1.220 189 L HN 0.653 nan 8.230 nan 0.000 0.422 190 G N 1.663 110.503 108.800 0.067 0.000 2.649 190 G HA2 0.776 4.735 3.960 -0.002 0.000 0.290 190 G HA3 0.776 4.735 3.960 -0.002 0.000 0.290 190 G C -0.676 174.065 174.900 -0.265 0.000 1.426 190 G CA -0.026 45.090 45.100 0.027 0.000 0.794 190 G HN 1.139 nan 8.290 nan 0.000 0.483 191 G N -1.037 107.280 108.800 -0.804 0.000 2.260 191 G HA2 0.618 4.577 3.960 -0.002 0.000 0.250 191 G HA3 0.618 4.577 3.960 -0.002 0.000 0.250 191 G C -0.336 174.191 174.900 -0.621 0.000 1.340 191 G CA 0.730 45.461 45.100 -0.615 0.000 1.056 191 G HN 2.410 nan 8.290 nan 0.000 0.471 192 S N -1.390 114.121 115.700 -0.315 0.000 2.588 192 S HA 0.819 5.288 4.470 -0.002 0.000 0.269 192 S C -1.244 173.264 174.600 -0.153 0.000 1.157 192 S CA -0.851 57.195 58.200 -0.256 0.000 0.824 192 S CB 1.920 64.999 63.200 -0.202 0.000 1.126 192 S HN 1.172 nan 8.310 nan 0.000 0.464 193 L N 0.986 122.121 121.223 -0.147 0.000 2.381 193 L HA 0.729 5.068 4.340 -0.002 0.000 0.268 193 L C -0.671 176.145 176.870 -0.090 0.000 0.997 193 L CA -0.575 54.205 54.840 -0.099 0.000 0.818 193 L CB 2.608 44.617 42.059 -0.084 0.000 1.310 193 L HN 0.815 nan 8.230 nan 0.000 0.416 194 T N 2.394 116.914 114.554 -0.055 0.000 2.863 194 T HA 0.668 5.017 4.350 -0.002 0.000 0.285 194 T C -0.606 174.084 174.700 -0.016 0.000 1.009 194 T CA -0.797 61.281 62.100 -0.036 0.000 0.989 194 T CB 1.764 70.620 68.868 -0.020 0.000 1.004 194 T HN 0.376 nan 8.240 nan 0.000 0.455 195 R N 1.685 122.184 120.500 -0.002 0.000 2.808 195 R HA 0.586 4.925 4.340 -0.002 0.000 0.272 195 R C -1.091 175.226 176.300 0.029 0.000 0.995 195 R CA -0.895 55.214 56.100 0.015 0.000 0.917 195 R CB 2.327 32.640 30.300 0.022 0.000 1.217 195 R HN 0.648 nan 8.270 nan 0.000 0.471 196 Q N 1.287 121.105 119.800 0.030 0.000 2.359 196 Q HA 0.615 4.954 4.340 -0.002 0.000 0.274 196 Q C -1.456 174.562 176.000 0.031 0.000 1.074 196 Q CA -0.480 55.343 55.803 0.034 0.000 0.810 196 Q CB 2.571 31.329 28.738 0.033 0.000 1.342 196 Q HN 0.549 nan 8.270 nan 0.000 0.427 197 M N 1.738 121.354 119.600 0.028 0.000 2.572 197 M HA 0.484 4.963 4.480 -0.002 0.000 0.299 197 M C -1.449 174.855 176.300 0.006 0.000 1.205 197 M CA -0.301 55.010 55.300 0.018 0.000 0.876 197 M CB 2.793 35.400 32.600 0.012 0.000 1.728 197 M HN 0.565 nan 8.290 nan 0.000 0.458 198 E N 1.421 121.623 120.200 0.003 0.000 2.343 198 E HA 0.718 5.067 4.350 -0.002 0.000 0.270 198 E C -1.614 174.953 176.600 -0.055 0.000 0.895 198 E CA -0.956 55.420 56.400 -0.041 0.000 0.767 198 E CB 2.962 32.701 29.700 0.064 0.000 1.248 198 E HN 0.401 nan 8.360 nan 0.000 0.440 199 K N 1.235 121.523 120.400 -0.186 0.000 2.610 199 K HA 0.175 4.494 4.320 -0.002 0.000 0.267 199 K C -2.110 174.464 176.600 -0.042 0.000 0.943 199 K CA -0.483 55.770 56.287 -0.056 0.000 0.862 199 K CB 1.241 33.724 32.500 -0.028 0.000 1.376 199 K HN 0.327 nan 8.250 nan 0.000 0.412 200 D N 2.619 123.087 120.400 0.113 0.000 2.177 200 D HA 0.283 4.922 4.640 -0.002 0.000 0.247 200 D C -0.782 175.607 176.300 0.149 0.000 1.063 200 D CA -0.145 53.964 54.000 0.182 0.000 0.867 200 D CB 1.982 42.893 40.800 0.186 0.000 1.168 200 D HN 0.471 nan 8.370 nan 0.000 0.445 201 E N 0.117 120.443 120.200 0.211 0.000 2.383 201 E HA 0.275 4.624 4.350 -0.002 0.000 0.275 201 E C -1.064 175.619 176.600 0.138 0.000 0.918 201 E CA -0.648 55.835 56.400 0.138 0.000 0.764 201 E CB 1.730 31.466 29.700 0.061 0.000 1.252 201 E HN 0.138 nan 8.360 nan 0.000 0.449 202 T N 1.147 115.743 114.554 0.069 0.000 2.919 202 T HA 0.258 4.608 4.350 -0.002 0.000 0.302 202 T C -0.426 174.292 174.700 0.030 0.000 1.031 202 T CA -0.369 61.757 62.100 0.044 0.000 1.127 202 T CB 0.632 69.512 68.868 0.020 0.000 0.952 202 T HN 0.169 nan 8.240 nan 0.000 0.540 203 V N 3.509 123.423 119.914 -0.001 0.000 2.417 203 V HA 0.750 4.869 4.120 -0.002 0.000 0.291 203 V C 0.132 176.191 176.094 -0.058 0.000 1.024 203 V CA -0.540 61.717 62.300 -0.072 0.000 0.861 203 V CB 1.157 32.873 31.823 -0.178 0.000 0.985 203 V HN 1.167 nan 8.190 nan 0.000 0.436 204 S N 1.770 117.437 115.700 -0.056 0.000 2.661 204 S HA 0.372 4.841 4.470 -0.002 0.000 0.268 204 S C 0.125 174.708 174.600 -0.028 0.000 1.162 204 S CA -0.654 57.526 58.200 -0.033 0.000 0.817 204 S CB 1.535 64.723 63.200 -0.019 0.000 1.141 204 S HN 0.405 nan 8.310 nan 0.000 0.477 205 D N 1.988 122.377 120.400 -0.017 0.000 2.106 205 D HA -0.101 4.538 4.640 -0.002 0.000 0.191 205 D C 2.187 178.479 176.300 -0.013 0.000 0.997 205 D CA 2.423 56.416 54.000 -0.012 0.000 0.834 205 D CB -0.623 40.172 40.800 -0.008 0.000 0.956 205 D HN 0.670 nan 8.370 nan 0.000 0.448 206 S N -1.380 114.311 115.700 -0.014 0.000 2.461 206 S HA 0.029 4.498 4.470 -0.002 0.000 0.228 206 S C 1.273 175.862 174.600 -0.018 0.000 1.005 206 S CA 0.196 58.388 58.200 -0.014 0.000 0.942 206 S CB 0.311 63.504 63.200 -0.012 0.000 0.776 206 S HN 0.015 nan 8.310 nan 0.000 0.514 207 S N 3.356 119.042 115.700 -0.022 0.000 2.112 207 S HA 0.428 4.897 4.470 -0.002 0.000 0.151 207 S C -2.810 171.768 174.600 -0.037 0.000 1.723 207 S CA -1.546 56.637 58.200 -0.028 0.000 1.263 207 S CB 0.660 63.845 63.200 -0.026 0.000 1.194 207 S HN 0.292 nan 8.310 nan 0.000 0.419 208 P HA 0.209 nan 4.420 nan 0.000 0.274 208 P C 0.774 178.091 177.300 0.028 0.000 1.256 208 P CA -0.297 62.785 63.100 -0.030 0.000 0.795 208 P CB 0.530 32.235 31.700 0.008 0.000 1.038 209 H N 0.369 119.528 119.070 0.148 0.000 2.357 209 H HA -0.122 4.433 4.556 -0.001 0.000 0.296 209 H C 1.834 177.259 175.328 0.162 0.000 1.108 209 H CA 1.613 57.812 56.048 0.252 0.000 1.273 209 H CB -0.346 29.639 29.762 0.371 0.000 1.367 209 H HN 0.268 nan 8.280 nan 0.000 0.498 210 I N 0.333 121.037 120.570 0.224 0.000 2.315 210 I HA -0.160 4.009 4.170 -0.002 0.000 0.248 210 I C 2.717 178.852 176.117 0.029 0.000 1.117 210 I CA 0.983 62.362 61.300 0.133 0.000 1.404 210 I CB -1.266 36.778 38.000 0.074 0.000 1.071 210 I HN 0.114 nan 8.210 nan 0.000 0.419 211 A N 1.368 124.189 122.820 0.001 0.000 1.873 211 A HA -0.198 4.121 4.320 -0.002 0.000 0.215 211 A C 2.105 179.641 177.584 -0.080 0.000 1.186 211 A CA 1.678 53.686 52.037 -0.049 0.000 0.616 211 A CB -0.646 18.330 19.000 -0.039 0.000 0.823 211 A HN 0.394 nan 8.150 nan 0.000 0.442 212 N N 0.389 119.029 118.700 -0.100 0.000 2.043 212 N HA -0.136 4.603 4.740 -0.002 0.000 0.193 212 N C 1.664 176.968 175.510 -0.345 0.000 1.037 212 N CA 1.797 54.677 53.050 -0.283 0.000 0.851 212 N CB -0.545 37.663 38.487 -0.465 0.000 1.027 212 N HN 0.576 nan 8.380 nan 0.000 0.422 213 I N 0.665 121.114 120.570 -0.202 0.000 2.226 213 I HA -0.157 4.012 4.170 -0.002 0.000 0.245 213 I C 2.465 178.583 176.117 0.001 0.000 1.100 213 I CA 1.157 62.408 61.300 -0.082 0.000 1.374 213 I CB -0.752 37.320 38.000 0.120 0.000 1.057 213 I HN 0.139 nan 8.210 nan 0.000 0.413 214 G N 1.071 109.873 108.800 0.004 0.000 2.514 214 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.217 214 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.217 214 G C 1.792 176.649 174.900 -0.072 0.000 1.198 214 G CA 0.690 45.738 45.100 -0.087 0.000 0.780 214 G HN 0.299 nan 8.290 nan 0.000 0.565 215 R N -0.289 120.167 120.500 -0.074 0.000 2.105 215 R HA 0.062 4.401 4.340 -0.002 0.000 0.239 215 R C 2.691 178.957 176.300 -0.056 0.000 1.135 215 R CA 0.870 56.942 56.100 -0.047 0.000 0.967 215 R CB -0.507 29.757 30.300 -0.059 0.000 0.861 215 R HN 0.326 nan 8.270 nan 0.000 0.442 216 L N 0.178 121.340 121.223 -0.101 0.000 2.017 216 L HA -0.209 4.130 4.340 -0.002 0.000 0.208 216 L C 2.376 179.192 176.870 -0.091 0.000 1.073 216 L CA 1.204 55.985 54.840 -0.098 0.000 0.745 216 L CB -0.328 41.648 42.059 -0.139 0.000 0.894 216 L HN 0.038 nan 8.230 nan 0.000 0.432 217 V N -0.275 119.556 119.914 -0.137 0.000 2.295 217 V HA -0.332 3.787 4.120 -0.002 0.000 0.246 217 V C 2.417 178.399 176.094 -0.186 0.000 1.049 217 V CA 2.122 64.242 62.300 -0.301 0.000 1.024 217 V CB -0.523 31.056 31.823 -0.405 0.000 0.648 217 V HN 0.529 nan 8.190 nan 0.000 0.447 218 E N 0.159 120.330 120.200 -0.048 0.000 2.038 218 E HA -0.294 4.055 4.350 -0.002 0.000 0.195 218 E C 1.919 178.537 176.600 0.031 0.000 1.000 218 E CA 1.892 58.347 56.400 0.091 0.000 0.803 218 E CB -0.150 29.675 29.700 0.208 0.000 0.750 218 E HN 0.606 nan 8.360 nan 0.000 0.448 219 D N 0.196 120.609 120.400 0.022 0.000 2.104 219 D HA -0.213 4.426 4.640 -0.002 0.000 0.194 219 D C 1.922 178.242 176.300 0.033 0.000 0.994 219 D CA 1.466 55.481 54.000 0.024 0.000 0.830 219 D CB -0.382 40.424 40.800 0.010 0.000 0.959 219 D HN 0.228 nan 8.370 nan 0.000 0.452 220 M N 0.797 120.415 119.600 0.030 0.000 2.108 220 M HA -0.158 4.321 4.480 -0.002 0.000 0.261 220 M C 1.857 178.236 176.300 0.131 0.000 1.066 220 M CA 1.678 57.023 55.300 0.075 0.000 1.107 220 M CB -0.172 32.484 32.600 0.095 0.000 1.356 220 M HN -0.027 nan 8.290 nan 0.000 0.406 221 E N -0.803 119.485 120.200 0.145 0.000 2.072 221 E HA -0.179 4.170 4.350 -0.002 0.000 0.190 221 E C 1.662 178.350 176.600 0.146 0.000 0.982 221 E CA 1.112 57.658 56.400 0.245 0.000 0.803 221 E CB -0.005 29.877 29.700 0.303 0.000 0.755 221 E HN 0.542 nan 8.360 nan 0.000 0.453 222 N N 1.050 119.773 118.700 0.039 0.000 2.069 222 N HA -0.202 4.537 4.740 -0.002 0.000 0.191 222 N C 1.573 177.125 175.510 0.069 0.000 1.031 222 N CA 1.214 54.281 53.050 0.028 0.000 0.852 222 N CB -0.267 38.232 38.487 0.021 0.000 1.018 222 N HN 0.087 nan 8.380 nan 0.000 0.423 223 K N 0.738 121.179 120.400 0.067 0.000 2.020 223 K HA -0.043 4.276 4.320 -0.002 0.000 0.212 223 K C 1.946 178.589 176.600 0.071 0.000 1.050 223 K CA 1.210 57.534 56.287 0.063 0.000 0.929 223 K CB -0.244 32.288 32.500 0.053 0.000 0.714 223 K HN 0.107 nan 8.250 nan 0.000 0.443 224 I N 0.652 121.274 120.570 0.087 0.000 2.286 224 I HA -0.284 3.885 4.170 -0.002 0.000 0.248 224 I C 2.716 178.879 176.117 0.077 0.000 1.115 224 I CA 1.055 62.393 61.300 0.064 0.000 1.392 224 I CB -0.329 37.706 38.000 0.057 0.000 1.065 224 I HN 0.289 nan 8.210 nan 0.000 0.418 225 R N 0.588 121.192 120.500 0.173 0.000 2.083 225 R HA -0.217 4.122 4.340 -0.002 0.000 0.237 225 R C 2.456 178.838 176.300 0.136 0.000 1.137 225 R CA 2.109 58.354 56.100 0.241 0.000 0.951 225 R CB -0.327 30.134 30.300 0.269 0.000 0.851 225 R HN 0.237 nan 8.270 nan 0.000 0.434 226 S N -0.643 115.117 115.700 0.101 0.000 2.368 226 S HA -0.101 4.368 4.470 -0.002 0.000 0.224 226 S C 1.712 176.353 174.600 0.068 0.000 1.029 226 S CA 1.853 60.102 58.200 0.082 0.000 0.988 226 S CB -0.229 63.011 63.200 0.065 0.000 0.838 226 S HN 0.525 nan 8.310 nan 0.000 0.462 227 T N 2.754 117.338 114.554 0.050 0.000 2.821 227 T HA 0.064 4.413 4.350 -0.002 0.000 0.267 227 T C 1.730 176.443 174.700 0.023 0.000 1.046 227 T CA 1.290 63.409 62.100 0.031 0.000 1.139 227 T CB -0.367 68.512 68.868 0.018 0.000 0.871 227 T HN 0.312 nan 8.240 nan 0.000 0.454 228 L N 1.425 122.644 121.223 -0.007 0.000 2.042 228 L HA -0.146 4.193 4.340 -0.002 0.000 0.210 228 L C 2.715 179.559 176.870 -0.043 0.000 1.076 228 L CA 1.307 56.103 54.840 -0.073 0.000 0.749 228 L CB -0.688 41.217 42.059 -0.256 0.000 0.893 228 L HN 0.393 nan 8.230 nan 0.000 0.432 229 N N 0.150 118.890 118.700 0.066 0.000 2.069 229 N HA -0.244 4.495 4.740 -0.002 0.000 0.191 229 N C 1.728 177.346 175.510 0.181 0.000 1.031 229 N CA 1.681 54.869 53.050 0.230 0.000 0.852 229 N CB 0.084 38.708 38.487 0.229 0.000 1.018 229 N HN 0.445 nan 8.380 nan 0.000 0.423 230 E N 0.016 120.278 120.200 0.104 0.000 2.072 230 E HA -0.127 4.222 4.350 -0.002 0.000 0.191 230 E C 2.073 178.698 176.600 0.041 0.000 0.985 230 E CA 0.791 57.237 56.400 0.077 0.000 0.801 230 E CB 0.124 29.856 29.700 0.053 0.000 0.750 230 E HN 0.399 nan 8.360 nan 0.000 0.452 231 I N -0.003 120.579 120.570 0.019 0.000 2.277 231 I HA -0.192 3.977 4.170 -0.002 0.000 0.243 231 I C 2.061 178.114 176.117 -0.107 0.000 1.094 231 I CA 1.415 62.697 61.300 -0.029 0.000 1.393 231 I CB -1.026 36.961 38.000 -0.021 0.000 1.078 231 I HN 0.120 nan 8.210 nan 0.000 0.417 232 Y N 0.433 120.495 120.300 -0.396 0.000 2.184 232 Y HA -0.135 4.414 4.550 -0.002 0.000 0.290 232 Y C 2.370 177.923 175.900 -0.578 0.000 1.129 232 Y CA 1.689 59.392 58.100 -0.662 0.000 1.144 232 Y CB -0.697 37.009 38.460 -1.257 0.000 0.995 232 Y HN 0.027 nan 8.280 nan 0.000 0.513 233 F N -2.390 117.660 119.950 0.167 0.000 2.731 233 F HA 0.276 4.802 4.527 -0.001 0.000 0.298 233 F C 2.083 177.918 175.800 0.057 0.000 1.106 233 F CA 0.364 58.422 58.000 0.097 0.000 1.329 233 F CB -0.159 38.894 39.000 0.088 0.000 1.100 233 F HN -0.047 nan 8.300 nan 0.000 0.592 234 G N 0.073 108.962 108.800 0.148 0.000 2.760 234 G HA2 -0.043 3.916 3.960 -0.002 0.000 0.214 234 G HA3 -0.043 3.916 3.960 -0.002 0.000 0.214 234 G C 1.396 176.320 174.900 0.039 0.000 1.212 234 G CA 0.130 45.285 45.100 0.091 0.000 0.858 234 G HN -0.023 nan 8.290 nan 0.000 0.611 235 K N 0.687 121.090 120.400 0.004 0.000 2.002 235 K HA -0.080 4.239 4.320 -0.002 0.000 0.209 235 K C 2.815 179.390 176.600 -0.041 0.000 1.048 235 K CA 2.265 58.539 56.287 -0.022 0.000 0.930 235 K CB -0.851 31.625 32.500 -0.041 0.000 0.714 235 K HN 0.392 nan 8.250 nan 0.000 0.438 236 T N -1.408 113.099 114.554 -0.078 0.000 2.788 236 T HA -0.128 4.221 4.350 -0.002 0.000 0.268 236 T C 1.937 176.616 174.700 -0.034 0.000 1.044 236 T CA 1.446 63.493 62.100 -0.089 0.000 1.139 236 T CB -0.241 68.527 68.868 -0.167 0.000 0.867 236 T HN 0.076 nan 8.240 nan 0.000 0.454 237 K N 1.572 121.974 120.400 0.003 0.000 2.057 237 K HA -0.095 4.224 4.320 -0.002 0.000 0.207 237 K C 1.906 178.520 176.600 0.023 0.000 1.049 237 K CA 1.718 58.026 56.287 0.035 0.000 0.931 237 K CB -0.756 31.792 32.500 0.081 0.000 0.714 237 K HN 0.315 nan 8.250 nan 0.000 0.440 238 D N 0.202 120.613 120.400 0.018 0.000 2.149 238 D HA -0.145 4.494 4.640 -0.002 0.000 0.198 238 D C 1.914 178.215 176.300 0.002 0.000 0.990 238 D CA 1.278 55.285 54.000 0.012 0.000 0.839 238 D CB -0.132 40.674 40.800 0.010 0.000 0.948 238 D HN 0.285 nan 8.370 nan 0.000 0.460 239 I N 0.283 120.848 120.570 -0.008 0.000 2.179 239 I HA -0.238 3.931 4.170 -0.002 0.000 0.242 239 I C 2.448 178.561 176.117 -0.008 0.000 1.088 239 I CA 0.598 61.889 61.300 -0.014 0.000 1.357 239 I CB -0.263 37.721 38.000 -0.028 0.000 1.051 239 I HN -0.110 nan 8.210 nan 0.000 0.409 240 V N 1.387 121.298 119.914 -0.005 0.000 2.252 240 V HA -0.324 3.795 4.120 -0.002 0.000 0.249 240 V C 2.123 178.221 176.094 0.006 0.000 1.056 240 V CA 2.203 64.504 62.300 0.002 0.000 1.022 240 V CB -0.900 30.928 31.823 0.009 0.000 0.641 240 V HN 0.469 nan 8.190 nan 0.000 0.445 241 N N 0.738 119.444 118.700 0.010 0.000 2.348 241 N HA -0.107 4.632 4.740 -0.002 0.000 0.185 241 N C 1.604 177.119 175.510 0.008 0.000 1.019 241 N CA 1.486 54.542 53.050 0.012 0.000 0.880 241 N CB -0.461 38.035 38.487 0.015 0.000 0.965 241 N HN 0.566 nan 8.380 nan 0.000 0.437 242 G N -0.633 108.169 108.800 0.004 0.000 3.088 242 G HA2 0.120 4.079 3.960 -0.002 0.000 0.217 242 G HA3 0.120 4.079 3.960 -0.002 0.000 0.217 242 G C 1.472 176.373 174.900 0.001 0.000 1.159 242 G CA -0.262 44.840 45.100 0.002 0.000 0.760 242 G HN 0.162 nan 8.290 nan 0.000 0.550 243 L N -0.417 120.806 121.223 0.001 0.000 1.994 243 L HA 0.107 4.446 4.340 -0.002 0.000 0.208 243 L C 1.970 178.841 176.870 0.001 0.000 1.071 243 L CA 1.118 55.958 54.840 -0.000 0.000 0.745 243 L CB -0.144 41.915 42.059 -0.001 0.000 0.892 243 L HN 0.114 nan 8.230 nan 0.000 0.431 244 R N 0.000 120.502 120.500 0.003 0.000 2.786 244 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 244 R CA 0.000 56.103 56.100 0.005 0.000 0.921 244 R CB 0.000 30.303 30.300 0.005 0.000 0.687 244 R HN 0.000 nan 8.270 nan 0.000 0.535