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_2 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 -0.559 119.241 119.800 0.000 0.000 7.745 4 Q HA -0.082 4.243 4.340 -0.025 0.000 0.360 4 Q C 0.766 176.765 176.000 -0.001 0.000 0.942 4 Q CA 0.423 56.227 55.803 0.000 0.000 0.544 4 Q CB -0.665 28.072 28.738 -0.000 0.000 0.268 4 Q HN 0.113 nan 8.270 nan 0.000 0.881 5 Q N 0.481 120.279 119.800 -0.002 0.000 2.119 5 Q HA -0.072 4.253 4.340 -0.025 0.000 0.201 5 Q C 1.843 177.842 176.000 -0.003 0.000 0.972 5 Q CA 1.471 57.273 55.803 -0.003 0.000 0.847 5 Q CB 0.144 28.879 28.738 -0.004 0.000 0.903 5 Q HN 0.392 nan 8.270 nan 0.000 0.433 6 L N 1.356 122.578 121.223 -0.002 0.000 2.083 6 L HA -0.193 4.132 4.340 -0.025 0.000 0.209 6 L C 1.756 178.626 176.870 0.001 0.000 1.083 6 L CA 1.970 56.809 54.840 -0.001 0.000 0.752 6 L CB -0.542 41.517 42.059 -0.000 0.000 0.899 6 L HN 0.124 nan 8.230 nan 0.000 0.433 7 D N -1.356 119.045 120.400 0.002 0.000 2.117 7 D HA -0.172 4.453 4.640 -0.025 0.000 0.198 7 D C 2.195 178.496 176.300 0.002 0.000 0.982 7 D CA 1.418 55.420 54.000 0.003 0.000 0.828 7 D CB -0.148 40.654 40.800 0.003 0.000 0.967 7 D HN 0.468 nan 8.370 nan 0.000 0.464 8 C N 0.328 119.628 119.300 0.000 0.000 2.457 8 C HA 0.158 4.603 4.460 -0.025 0.000 0.278 8 C C 2.860 177.850 174.990 -0.000 0.000 1.309 8 C CA 0.657 59.675 59.018 -0.001 0.000 1.735 8 C CB -1.069 26.670 27.740 -0.001 0.000 1.992 8 C HN 0.421 nan 8.230 nan 0.000 0.493 9 A N 0.816 123.635 122.820 -0.001 0.000 1.883 9 A HA -0.143 4.162 4.320 -0.025 0.000 0.217 9 A C 2.099 179.684 177.584 0.002 0.000 1.186 9 A CA 1.623 53.660 52.037 -0.001 0.000 0.624 9 A CB -0.685 18.314 19.000 -0.002 0.000 0.822 9 A HN 0.604 nan 8.150 nan 0.000 0.444 10 L N -0.847 120.378 121.223 0.003 0.000 2.046 10 L HA -0.206 4.119 4.340 -0.025 0.000 0.208 10 L C 2.395 179.267 176.870 0.003 0.000 1.077 10 L CA 1.860 56.703 54.840 0.005 0.000 0.747 10 L CB -0.693 41.371 42.059 0.007 0.000 0.896 10 L HN 0.515 nan 8.230 nan 0.000 0.432 11 D N 0.111 120.512 120.400 0.002 0.000 2.123 11 D HA -0.236 4.389 4.640 -0.025 0.000 0.196 11 D C 2.126 178.425 176.300 -0.001 0.000 0.992 11 D CA 0.905 54.904 54.000 -0.001 0.000 0.833 11 D CB 0.110 40.910 40.800 -0.001 0.000 0.954 11 D HN 0.062 nan 8.370 nan 0.000 0.455 12 L N 0.125 121.348 121.223 0.000 0.000 2.046 12 L HA -0.091 4.234 4.340 -0.025 0.000 0.208 12 L C 1.942 178.815 176.870 0.004 0.000 1.077 12 L CA 1.485 56.325 54.840 0.001 0.000 0.747 12 L CB -0.480 41.579 42.059 0.001 0.000 0.896 12 L HN 0.199 nan 8.230 nan 0.000 0.432 13 M N -1.144 118.460 119.600 0.007 0.000 2.460 13 M HA -0.076 4.389 4.480 -0.025 0.000 0.263 13 M C 1.866 178.171 176.300 0.010 0.000 1.071 13 M CA 0.982 56.289 55.300 0.013 0.000 1.096 13 M CB -1.035 31.575 32.600 0.017 0.000 1.408 13 M HN 0.209 nan 8.290 nan 0.000 0.463 14 R N -0.087 120.414 120.500 0.001 0.000 2.275 14 R HA 0.062 4.387 4.340 -0.025 0.000 0.199 14 R C 1.686 177.979 176.300 -0.012 0.000 0.989 14 R CA 0.552 56.647 56.100 -0.007 0.000 1.016 14 R CB 0.138 30.432 30.300 -0.010 0.000 0.918 14 R HN 0.486 nan 8.270 nan 0.000 0.473 15 R N -0.853 119.644 120.500 -0.006 0.000 2.350 15 R HA 0.278 4.603 4.340 -0.025 0.000 0.199 15 R C 0.501 176.800 176.300 -0.003 0.000 0.876 15 R CA -0.225 55.870 56.100 -0.009 0.000 1.062 15 R CB 0.250 30.545 30.300 -0.008 0.000 1.263 15 R HN -0.026 nan 8.270 nan 0.000 0.641 16 L N 3.914 125.140 121.223 0.005 0.000 2.485 16 L HA 0.125 4.450 4.340 -0.025 0.000 0.275 16 L C -2.068 174.815 176.870 0.021 0.000 1.207 16 L CA -1.724 53.123 54.840 0.012 0.000 0.855 16 L CB -0.049 42.019 42.059 0.014 0.000 1.114 16 L HN -0.222 nan 8.230 nan 0.000 0.485 17 P HA -0.015 nan 4.420 nan 0.000 0.261 17 P C -1.935 175.413 177.300 0.080 0.000 1.183 17 P CA -0.825 62.300 63.100 0.041 0.000 0.761 17 P CB 0.105 31.827 31.700 0.036 0.000 0.785 18 P HA -0.138 nan 4.420 nan 0.000 0.226 18 P C 1.063 178.566 177.300 0.338 0.000 1.153 18 P CA 1.166 64.412 63.100 0.245 0.000 0.777 18 P CB 0.216 32.048 31.700 0.219 0.000 0.794 19 Q N -0.089 119.854 119.800 0.237 0.000 2.234 19 Q HA -0.154 4.171 4.340 -0.025 0.000 0.206 19 Q C 1.295 177.306 176.000 0.019 0.000 0.980 19 Q CA 1.461 57.348 55.803 0.140 0.000 0.869 19 Q CB -0.687 28.112 28.738 0.101 0.000 0.912 19 Q HN 0.308 nan 8.270 nan 0.000 0.436 20 Q N -0.922 118.899 119.800 0.035 0.000 2.206 20 Q HA 0.283 4.609 4.340 -0.025 0.000 0.265 20 Q C 0.838 176.842 176.000 0.006 0.000 0.866 20 Q CA -0.101 55.702 55.803 -0.000 0.000 1.073 20 Q CB 0.202 28.944 28.738 0.006 0.000 1.165 20 Q HN 0.349 nan 8.270 nan 0.000 0.465 21 I N 0.106 120.690 120.570 0.024 0.000 2.194 21 I HA -0.397 3.759 4.170 -0.025 0.000 0.246 21 I C 1.391 177.514 176.117 0.011 0.000 1.093 21 I CA 1.653 62.984 61.300 0.053 0.000 1.355 21 I CB 0.437 38.523 38.000 0.143 0.000 1.046 21 I HN 0.387 nan 8.210 nan 0.000 0.413 22 E N 0.188 120.370 120.200 -0.031 0.000 2.047 22 E HA -0.289 4.046 4.350 -0.025 0.000 0.191 22 E C 2.090 178.677 176.600 -0.021 0.000 0.987 22 E CA 1.195 57.576 56.400 -0.032 0.000 0.799 22 E CB -0.106 29.559 29.700 -0.059 0.000 0.752 22 E HN 0.217 nan 8.360 nan 0.000 0.449 23 K N 1.234 121.620 120.400 -0.023 0.000 2.057 23 K HA -0.117 4.188 4.320 -0.025 0.000 0.206 23 K C 1.678 178.274 176.600 -0.007 0.000 1.050 23 K CA 1.210 57.487 56.287 -0.016 0.000 0.935 23 K CB -0.136 32.354 32.500 -0.017 0.000 0.715 23 K HN -0.007 nan 8.250 nan 0.000 0.439 24 N N 0.793 119.493 118.700 -0.001 0.000 2.036 24 N HA -0.207 4.518 4.740 -0.025 0.000 0.195 24 N C 1.602 177.113 175.510 0.002 0.000 1.037 24 N CA 1.531 54.584 53.050 0.005 0.000 0.855 24 N CB -0.591 37.905 38.487 0.016 0.000 1.033 24 N HN 0.175 nan 8.380 nan 0.000 0.423 25 L N 1.399 122.624 121.223 0.003 0.000 1.989 25 L HA -0.163 4.163 4.340 -0.025 0.000 0.211 25 L C 2.367 179.233 176.870 -0.007 0.000 1.071 25 L CA 2.047 56.887 54.840 -0.001 0.000 0.749 25 L CB -1.227 40.832 42.059 0.001 0.000 0.890 25 L HN 0.308 nan 8.230 nan 0.000 0.431 26 S N -1.658 114.037 115.700 -0.008 0.000 2.382 26 S HA -0.180 4.276 4.470 -0.025 0.000 0.228 26 S C 1.751 176.345 174.600 -0.010 0.000 1.027 26 S CA 1.035 59.229 58.200 -0.011 0.000 0.991 26 S CB -0.840 62.353 63.200 -0.011 0.000 0.823 26 S HN 0.514 nan 8.310 nan 0.000 0.469 27 D N 1.560 121.955 120.400 -0.008 0.000 2.104 27 D HA -0.044 4.581 4.640 -0.025 0.000 0.194 27 D C 1.880 178.176 176.300 -0.007 0.000 0.994 27 D CA 0.875 54.871 54.000 -0.007 0.000 0.830 27 D CB -0.558 40.239 40.800 -0.005 0.000 0.959 27 D HN 0.303 nan 8.370 nan 0.000 0.452 28 L N 1.035 122.255 121.223 -0.006 0.000 2.046 28 L HA -0.139 4.186 4.340 -0.025 0.000 0.208 28 L C 2.078 178.942 176.870 -0.010 0.000 1.077 28 L CA 1.246 56.082 54.840 -0.006 0.000 0.747 28 L CB -0.587 41.470 42.059 -0.004 0.000 0.896 28 L HN 0.012 nan 8.230 nan 0.000 0.432 29 I N -0.388 120.175 120.570 -0.012 0.000 2.264 29 I HA -0.265 3.890 4.170 -0.025 0.000 0.248 29 I C 2.093 178.201 176.117 -0.015 0.000 1.111 29 I CA 1.214 62.504 61.300 -0.016 0.000 1.382 29 I CB -1.437 36.551 38.000 -0.019 0.000 1.060 29 I HN 0.291 nan 8.210 nan 0.000 0.418 30 D N 0.648 121.040 120.400 -0.013 0.000 2.144 30 D HA -0.134 4.491 4.640 -0.025 0.000 0.200 30 D C 2.190 178.483 176.300 -0.011 0.000 0.978 30 D CA 0.751 54.744 54.000 -0.012 0.000 0.833 30 D CB -0.255 40.539 40.800 -0.010 0.000 0.961 30 D HN 0.171 nan 8.370 nan 0.000 0.470 31 L N 0.216 121.433 121.223 -0.009 0.000 2.046 31 L HA -0.067 4.258 4.340 -0.025 0.000 0.208 31 L C 0.697 177.562 176.870 -0.009 0.000 1.077 31 L CA 1.336 56.171 54.840 -0.008 0.000 0.747 31 L CB 0.212 42.267 42.059 -0.007 0.000 0.896 31 L HN -0.186 nan 8.230 nan 0.000 0.432 32 V N 0.388 120.296 119.914 -0.010 0.000 2.384 32 V HA 0.240 4.345 4.120 -0.025 0.000 0.257 32 V C -1.613 174.472 176.094 -0.014 0.000 0.969 32 V CA -0.809 61.484 62.300 -0.011 0.000 0.910 32 V CB 0.626 32.443 31.823 -0.010 0.000 1.150 32 V HN 0.096 nan 8.190 nan 0.000 0.481 33 P HA -0.219 nan 4.420 nan 0.000 0.218 33 P C 1.856 179.144 177.300 -0.020 0.000 1.152 33 P CA 2.051 65.140 63.100 -0.018 0.000 0.857 33 P CB 0.183 31.873 31.700 -0.017 0.000 0.787 34 S N -1.681 114.009 115.700 -0.018 0.000 2.481 34 S HA -0.034 4.421 4.470 -0.025 0.000 0.231 34 S C 1.567 176.154 174.600 -0.020 0.000 0.996 34 S CA 0.692 58.881 58.200 -0.019 0.000 0.942 34 S CB -1.199 61.992 63.200 -0.015 0.000 0.768 34 S HN 0.129 nan 8.310 nan 0.000 0.520 35 L N 0.886 122.097 121.223 -0.020 0.000 2.628 35 L HA 0.221 4.546 4.340 -0.025 0.000 0.229 35 L C 2.352 179.205 176.870 -0.028 0.000 1.137 35 L CA -0.225 54.602 54.840 -0.021 0.000 0.909 35 L CB -0.371 41.678 42.059 -0.016 0.000 1.137 35 L HN 0.512 nan 8.230 nan 0.000 0.470 36 C N 0.602 119.883 119.300 -0.031 0.000 2.376 36 C HA -0.262 4.183 4.460 -0.025 0.000 0.275 36 C C 2.682 177.642 174.990 -0.051 0.000 1.200 36 C CA 2.066 61.060 59.018 -0.039 0.000 1.756 36 C CB -0.243 27.473 27.740 -0.040 0.000 2.050 36 C HN 0.703 nan 8.230 nan 0.000 0.460 37 E N -0.233 119.935 120.200 -0.055 0.000 2.047 37 E HA -0.209 4.126 4.350 -0.025 0.000 0.191 37 E C 1.739 178.297 176.600 -0.070 0.000 0.987 37 E CA 1.671 58.029 56.400 -0.071 0.000 0.799 37 E CB -0.217 29.442 29.700 -0.068 0.000 0.752 37 E HN 0.627 nan 8.360 nan 0.000 0.449 38 D N 0.523 120.893 120.400 -0.049 0.000 2.104 38 D HA -0.167 4.458 4.640 -0.025 0.000 0.194 38 D C 2.132 178.408 176.300 -0.040 0.000 0.994 38 D CA 0.898 54.875 54.000 -0.038 0.000 0.830 38 D CB -0.221 40.566 40.800 -0.022 0.000 0.959 38 D HN 0.244 nan 8.370 nan 0.000 0.452 39 L N 0.249 121.450 121.223 -0.037 0.000 2.027 39 L HA -0.123 4.202 4.340 -0.025 0.000 0.206 39 L C 2.602 179.443 176.870 -0.048 0.000 1.074 39 L CA 0.597 55.417 54.840 -0.033 0.000 0.745 39 L CB -0.366 41.678 42.059 -0.025 0.000 0.898 39 L HN 0.035 nan 8.230 nan 0.000 0.433 40 L N -0.343 120.839 121.223 -0.067 0.000 2.187 40 L HA -0.214 4.111 4.340 -0.025 0.000 0.213 40 L C 2.676 179.459 176.870 -0.145 0.000 1.100 40 L CA 1.621 56.405 54.840 -0.092 0.000 0.765 40 L CB -0.472 41.524 42.059 -0.105 0.000 0.904 40 L HN 0.446 nan 8.230 nan 0.000 0.437 41 S N -2.335 113.274 115.700 -0.151 0.000 2.492 41 S HA -0.023 4.432 4.470 -0.025 0.000 0.218 41 S C 1.781 176.314 174.600 -0.112 0.000 1.016 41 S CA 0.386 58.449 58.200 -0.228 0.000 0.916 41 S CB 0.157 63.229 63.200 -0.214 0.000 0.791 41 S HN 0.426 nan 8.310 nan 0.000 0.513 42 S N 0.301 115.975 115.700 -0.043 0.000 2.512 42 S HA 0.352 4.807 4.470 -0.025 0.000 0.216 42 S C 0.211 174.822 174.600 0.018 0.000 1.006 42 S CA -0.324 57.883 58.200 0.012 0.000 0.915 42 S CB 0.025 63.235 63.200 0.018 0.000 0.824 42 S HN 0.245 nan 8.310 nan 0.000 0.497 43 V N 4.071 123.985 119.914 -0.000 0.000 2.334 43 V HA 0.309 4.414 4.120 -0.025 0.000 0.267 43 V C -0.460 175.650 176.094 0.026 0.000 1.040 43 V CA -0.847 61.462 62.300 0.014 0.000 0.866 43 V CB 0.568 32.395 31.823 0.007 0.000 1.019 43 V HN 0.299 nan 8.190 nan 0.000 0.468 44 D N 4.128 124.558 120.400 0.050 0.000 2.399 44 D HA 0.271 4.896 4.640 -0.025 0.000 0.241 44 D C 0.055 176.403 176.300 0.080 0.000 1.133 44 D CA 0.286 54.330 54.000 0.072 0.000 0.890 44 D CB 0.885 41.730 40.800 0.074 0.000 1.201 44 D HN 0.437 nan 8.370 nan 0.000 0.432 45 Q N 0.803 120.656 119.800 0.088 0.000 2.389 45 Q HA 0.383 4.708 4.340 -0.025 0.000 0.277 45 Q C -2.500 173.561 176.000 0.102 0.000 1.082 45 Q CA -1.770 54.083 55.803 0.082 0.000 0.810 45 Q CB 1.895 30.657 28.738 0.040 0.000 1.374 45 Q HN 0.094 nan 8.270 nan 0.000 0.422 46 P HA 0.040 nan 4.420 nan 0.000 0.266 46 P C -0.444 176.881 177.300 0.042 0.000 1.193 46 P CA 0.181 63.334 63.100 0.087 0.000 0.770 46 P CB 0.434 32.081 31.700 -0.088 0.000 0.836 47 L N 2.651 123.912 121.223 0.063 0.000 2.371 47 L HA 0.284 4.609 4.340 -0.025 0.000 0.272 47 L C 0.951 177.808 176.870 -0.021 0.000 1.124 47 L CA -0.158 54.703 54.840 0.035 0.000 0.816 47 L CB 0.259 42.360 42.059 0.070 0.000 1.129 47 L HN 0.250 nan 8.230 nan 0.000 0.448 48 K N 3.287 123.642 120.400 -0.075 0.000 2.164 48 K HA 0.584 4.889 4.320 -0.025 0.000 0.258 48 K C -0.844 175.664 176.600 -0.153 0.000 0.951 48 K CA -0.656 55.557 56.287 -0.125 0.000 0.844 48 K CB 2.174 34.564 32.500 -0.182 0.000 1.099 48 K HN 0.413 nan 8.250 nan 0.000 0.435 49 I N 2.299 122.786 120.570 -0.138 0.000 2.331 49 I HA 0.282 4.437 4.170 -0.025 0.000 0.292 49 I C -0.018 175.955 176.117 -0.240 0.000 0.998 49 I CA -0.282 60.924 61.300 -0.156 0.000 1.267 49 I CB 1.553 39.509 38.000 -0.074 0.000 1.386 49 I HN 0.644 nan 8.210 nan 0.000 0.476 50 A N 5.882 128.448 122.820 -0.424 0.000 2.350 50 A HA 0.876 5.181 4.320 -0.025 0.000 0.318 50 A C -0.632 176.783 177.584 -0.282 0.000 1.132 50 A CA -0.706 51.064 52.037 -0.445 0.000 0.811 50 A CB 1.505 20.071 19.000 -0.724 0.000 1.313 50 A HN 0.687 nan 8.150 nan 0.000 0.454 51 R N 0.910 121.394 120.500 -0.027 0.000 2.343 51 R HA 0.388 4.713 4.340 -0.025 0.000 0.320 51 R C -1.325 175.183 176.300 0.347 0.000 0.956 51 R CA -0.303 55.890 56.100 0.155 0.000 0.836 51 R CB 1.030 31.381 30.300 0.084 0.000 1.151 51 R HN 0.601 nan 8.270 nan 0.000 0.450 52 D N 3.930 124.602 120.400 0.453 0.000 2.402 52 D HA 0.083 4.708 4.640 -0.025 0.000 0.235 52 D C -0.031 176.373 176.300 0.173 0.000 1.226 52 D CA 0.108 54.304 54.000 0.328 0.000 0.918 52 D CB 0.821 41.794 40.800 0.288 0.000 1.043 52 D HN 0.654 nan 8.370 nan 0.000 0.506 53 K N 1.841 122.326 120.400 0.141 0.000 2.147 53 K HA -0.090 4.215 4.320 -0.025 0.000 0.205 53 K C 1.873 178.511 176.600 0.064 0.000 1.049 53 K CA 0.796 57.136 56.287 0.088 0.000 0.936 53 K CB 0.269 32.816 32.500 0.079 0.000 0.722 53 K HN 0.269 nan 8.250 nan 0.000 0.446 54 V N 0.682 120.637 119.914 0.068 0.000 2.261 54 V HA -0.197 3.908 4.120 -0.025 0.000 0.246 54 V C 2.045 178.162 176.094 0.038 0.000 1.047 54 V CA 1.601 63.931 62.300 0.050 0.000 1.015 54 V CB -0.193 31.661 31.823 0.052 0.000 0.642 54 V HN 0.078 nan 8.190 nan 0.000 0.446 55 V N -0.173 119.768 119.914 0.045 0.000 3.506 55 V HA 0.350 4.455 4.120 -0.025 0.000 0.263 55 V C 1.537 177.609 176.094 -0.036 0.000 1.203 55 V CA 0.842 63.147 62.300 0.009 0.000 1.133 55 V CB -0.500 31.340 31.823 0.029 0.000 0.802 55 V HN 0.765 nan 8.190 nan 0.000 0.459 56 G N 1.389 110.185 108.800 -0.006 0.000 2.333 56 G HA2 -0.261 3.684 3.960 -0.025 0.000 0.296 56 G HA3 -0.261 3.684 3.960 -0.025 0.000 0.296 56 G C -0.130 174.725 174.900 -0.075 0.000 1.059 56 G CA 0.440 45.527 45.100 -0.022 0.000 1.050 56 G HN 0.507 nan 8.290 nan 0.000 0.508 57 K N -0.381 119.979 120.400 -0.067 0.000 2.502 57 K HA 0.365 4.670 4.320 -0.025 0.000 0.257 57 K C -0.998 175.663 176.600 0.101 0.000 0.938 57 K CA -1.124 55.068 56.287 -0.159 0.000 0.819 57 K CB 1.640 33.737 32.500 -0.670 0.000 1.333 57 K HN 0.091 nan 8.250 nan 0.000 0.434 58 D N 1.400 121.880 120.400 0.134 0.000 2.313 58 D HA 0.271 4.896 4.640 -0.025 0.000 0.247 58 D C -0.585 176.052 176.300 0.561 0.000 1.094 58 D CA 0.448 54.603 54.000 0.259 0.000 0.925 58 D CB 0.669 41.544 40.800 0.125 0.000 1.188 58 D HN 0.329 nan 8.370 nan 0.000 0.430 59 Y N -1.807 118.668 120.300 0.292 0.000 2.655 59 Y HA 0.598 5.134 4.550 -0.025 0.000 0.336 59 Y C -1.722 174.277 175.900 0.166 0.000 1.154 59 Y CA -1.314 56.961 58.100 0.292 0.000 1.055 59 Y CB 0.727 39.348 38.460 0.268 0.000 1.295 59 Y HN 0.151 nan 8.280 nan 0.000 0.465 60 L N 3.077 124.435 121.223 0.225 0.000 2.317 60 L HA 0.561 4.886 4.340 -0.025 0.000 0.281 60 L C -0.739 176.194 176.870 0.104 0.000 1.024 60 L CA -0.916 53.977 54.840 0.088 0.000 0.810 60 L CB 1.656 43.800 42.059 0.141 0.000 1.240 60 L HN 0.571 nan 8.230 nan 0.000 0.427 61 L N 3.257 124.405 121.223 -0.125 0.000 2.295 61 L HA 0.658 4.983 4.340 -0.025 0.000 0.285 61 L C -0.167 176.662 176.870 -0.068 0.000 1.035 61 L CA -0.515 54.167 54.840 -0.263 0.000 0.806 61 L CB 1.388 42.983 42.059 -0.773 0.000 1.214 61 L HN 0.822 nan 8.230 nan 0.000 0.426 62 C N -0.625 118.733 119.300 0.097 0.000 3.293 62 C HA 0.327 4.772 4.460 -0.025 0.000 0.362 62 C C 1.142 176.241 174.990 0.182 0.000 1.539 62 C CA -0.705 58.400 59.018 0.146 0.000 1.201 62 C CB 1.459 29.312 27.740 0.189 0.000 1.770 62 C HN 0.870 nan 8.230 nan 0.000 0.440 63 D N -0.900 119.511 120.400 0.019 0.000 2.218 63 D HA -0.077 4.548 4.640 -0.025 0.000 0.204 63 D C 1.364 177.513 176.300 -0.251 0.000 0.976 63 D CA 1.703 55.612 54.000 -0.152 0.000 0.853 63 D CB -0.197 40.416 40.800 -0.312 0.000 0.939 63 D HN 0.680 nan 8.370 nan 0.000 0.481 64 Y N 0.124 120.369 120.300 -0.091 0.000 2.421 64 Y HA -0.060 4.475 4.550 -0.025 0.000 0.292 64 Y C 1.674 177.412 175.900 -0.271 0.000 1.136 64 Y CA 1.019 58.989 58.100 -0.216 0.000 1.255 64 Y CB -0.237 38.154 38.460 -0.116 0.000 0.991 64 Y HN 0.138 nan 8.280 nan 0.000 0.552 65 N N 0.255 118.848 118.700 -0.178 0.000 2.238 65 N HA 0.028 4.753 4.740 -0.025 0.000 0.222 65 N C -0.083 175.344 175.510 -0.140 0.000 1.133 65 N CA -0.095 52.720 53.050 -0.392 0.000 0.854 65 N CB 0.023 37.796 38.487 -1.189 0.000 1.041 65 N HN 0.204 nan 8.380 nan 0.000 0.510 66 R N 0.361 120.761 120.500 -0.167 0.000 2.428 66 R HA 0.268 4.593 4.340 -0.025 0.000 0.294 66 R C -1.531 174.649 176.300 -0.202 0.000 1.000 66 R CA -0.368 55.498 56.100 -0.391 0.000 0.960 66 R CB 0.799 30.764 30.300 -0.558 0.000 1.076 66 R HN -0.045 nan 8.270 nan 0.000 0.475 67 D N 2.535 122.813 120.400 -0.203 0.000 2.736 67 D HA 0.342 4.967 4.640 -0.025 0.000 0.243 67 D C 0.400 176.518 176.300 -0.303 0.000 1.304 67 D CA 0.861 54.705 54.000 -0.260 0.000 0.934 67 D CB 1.562 42.123 40.800 -0.399 0.000 1.382 67 D HN 0.779 nan 8.370 nan 0.000 0.571 68 G N 4.534 113.188 108.800 -0.243 0.000 2.565 68 G HA2 -0.293 3.652 3.960 -0.025 0.000 0.295 68 G HA3 -0.293 3.652 3.960 -0.025 0.000 0.295 68 G C 0.452 175.227 174.900 -0.207 0.000 1.165 68 G CA 0.475 45.456 45.100 -0.198 0.000 0.977 68 G HN 0.582 nan 8.290 nan 0.000 0.546 69 D N 1.287 121.588 120.400 -0.165 0.000 2.395 69 D HA 0.347 4.972 4.640 -0.025 0.000 0.213 69 D C 0.637 176.874 176.300 -0.106 0.000 1.110 69 D CA 0.693 54.618 54.000 -0.124 0.000 0.835 69 D CB 0.559 41.331 40.800 -0.047 0.000 0.965 69 D HN 0.274 nan 8.370 nan 0.000 0.505 70 S N -0.125 115.481 115.700 -0.156 0.000 2.681 70 S HA 0.560 5.015 4.470 -0.025 0.000 0.299 70 S C -0.672 173.905 174.600 -0.039 0.000 1.113 70 S CA -0.526 57.684 58.200 0.017 0.000 1.013 70 S CB 1.399 64.648 63.200 0.082 0.000 1.076 70 S HN 0.043 nan 8.310 nan 0.000 0.534 71 Y N 0.258 120.729 120.300 0.285 0.000 2.477 71 Y HA 0.498 5.034 4.550 -0.024 0.000 0.347 71 Y C 0.217 176.111 175.900 -0.011 0.000 0.981 71 Y CA -0.864 57.344 58.100 0.180 0.000 1.033 71 Y CB 1.428 39.975 38.460 0.145 0.000 1.245 71 Y HN 0.489 nan 8.280 nan 0.000 0.455 72 R N 1.553 121.886 120.500 -0.277 0.000 2.254 72 R HA 0.416 4.741 4.340 -0.025 0.000 0.318 72 R C -0.215 175.884 176.300 -0.334 0.000 1.031 72 R CA -0.258 55.448 56.100 -0.656 0.000 0.905 72 R CB 0.913 30.621 30.300 -0.987 0.000 1.050 72 R HN 0.700 nan 8.270 nan 0.000 0.456 73 S N 4.813 120.214 115.700 -0.499 0.000 2.545 73 S HA 0.234 4.689 4.470 -0.025 0.000 0.275 73 S C -1.504 172.853 174.600 -0.404 0.000 1.299 73 S CA -1.567 56.143 58.200 -0.817 0.000 1.048 73 S CB 1.158 63.877 63.200 -0.801 0.000 0.938 73 S HN 0.602 nan 8.310 nan 0.000 0.496 74 P HA 0.068 nan 4.420 nan 0.000 0.236 74 P C 0.364 177.325 177.300 -0.566 0.000 1.177 74 P CA 0.631 63.393 63.100 -0.563 0.000 0.773 74 P CB -0.028 31.068 31.700 -1.007 0.000 0.878 75 W N 1.113 122.346 121.300 -0.111 0.000 2.580 75 W HA 0.029 4.673 4.660 -0.026 0.000 0.287 75 W C 2.520 178.998 176.519 -0.068 0.000 1.175 75 W CA 0.989 58.292 57.345 -0.071 0.000 1.409 75 W CB -0.952 28.476 29.460 -0.052 0.000 1.101 75 W HN -0.044 nan 8.180 nan 0.000 0.558 76 S N -0.302 115.453 115.700 0.092 0.000 2.535 76 S HA 0.083 4.538 4.470 -0.025 0.000 0.214 76 S C 0.859 175.450 174.600 -0.016 0.000 0.980 76 S CA 0.409 58.634 58.200 0.041 0.000 0.907 76 S CB -0.447 62.771 63.200 0.030 0.000 0.790 76 S HN 0.298 nan 8.310 nan 0.000 0.510 77 N N 1.464 120.119 118.700 -0.075 0.000 2.725 77 N HA -0.155 4.570 4.740 -0.025 0.000 0.249 77 N C -1.022 174.433 175.510 -0.093 0.000 1.103 77 N CA 0.856 53.851 53.050 -0.092 0.000 0.707 77 N CB -1.229 37.235 38.487 -0.038 0.000 1.043 77 N HN 0.587 nan 8.380 nan 0.000 0.553 78 K N 0.269 120.602 120.400 -0.112 0.000 2.318 78 K HA 0.289 4.594 4.320 -0.025 0.000 0.249 78 K C -0.532 176.010 176.600 -0.097 0.000 0.942 78 K CA -0.587 55.673 56.287 -0.046 0.000 0.808 78 K CB 1.090 33.599 32.500 0.014 0.000 1.189 78 K HN 0.047 nan 8.250 nan 0.000 0.428 79 Y N 0.572 120.877 120.300 0.007 0.000 2.304 79 Y HA 0.116 4.651 4.550 -0.025 0.000 0.327 79 Y C 0.297 176.232 175.900 0.060 0.000 1.209 79 Y CA 0.247 58.364 58.100 0.027 0.000 1.299 79 Y CB 1.001 39.462 38.460 0.002 0.000 1.249 79 Y HN 0.508 nan 8.280 nan 0.000 0.519 80 D N 3.721 124.288 120.400 0.278 0.000 2.686 80 D HA 0.357 4.982 4.640 -0.025 0.000 0.249 80 D C -2.990 173.459 176.300 0.248 0.000 1.260 80 D CA -2.391 51.747 54.000 0.229 0.000 0.910 80 D CB 1.795 42.734 40.800 0.231 0.000 1.323 80 D HN 0.052 nan 8.370 nan 0.000 0.561 81 P HA 0.212 nan 4.420 nan 0.000 0.269 81 P C -2.490 174.878 177.300 0.113 0.000 1.209 81 P CA -0.875 62.294 63.100 0.116 0.000 0.776 81 P CB 0.078 31.820 31.700 0.071 0.000 0.876 82 P HA 0.046 nan 4.420 nan 0.000 0.269 82 P C -0.793 176.528 177.300 0.036 0.000 1.211 82 P CA 0.604 63.757 63.100 0.089 0.000 0.781 82 P CB 0.299 32.036 31.700 0.062 0.000 0.877 83 L N 1.675 122.909 121.223 0.017 0.000 2.409 83 L HA 0.240 4.565 4.340 -0.025 0.000 0.262 83 L C 0.908 177.747 176.870 -0.052 0.000 0.992 83 L CA -0.246 54.545 54.840 -0.081 0.000 0.817 83 L CB 1.729 43.622 42.059 -0.277 0.000 1.350 83 L HN 0.244 nan 8.230 nan 0.000 0.411 84 E N 0.256 120.418 120.200 -0.064 0.000 2.158 84 E HA -0.027 4.308 4.350 -0.025 0.000 0.191 84 E C -0.147 176.429 176.600 -0.041 0.000 0.982 84 E CA 1.120 57.496 56.400 -0.038 0.000 0.823 84 E CB 0.014 29.691 29.700 -0.037 0.000 0.766 84 E HN 0.568 nan 8.360 nan 0.000 0.468 85 D N -0.596 119.757 120.400 -0.078 0.000 2.940 85 D HA 0.175 4.800 4.640 -0.025 0.000 0.366 85 D C 0.330 176.557 176.300 -0.122 0.000 1.446 85 D CA -0.443 53.516 54.000 -0.069 0.000 0.780 85 D CB -0.419 40.347 40.800 -0.057 0.000 1.206 85 D HN 0.053 nan 8.370 nan 0.000 0.454 86 G N 0.277 108.957 108.800 -0.200 0.000 2.484 86 G HA2 0.390 4.335 3.960 -0.025 0.000 0.235 86 G HA3 0.390 4.335 3.960 -0.025 0.000 0.235 86 G C 0.370 175.235 174.900 -0.059 0.000 1.282 86 G CA -0.171 44.674 45.100 -0.426 0.000 0.857 86 G HN 0.516 nan 8.290 nan 0.000 0.571 87 A N 3.120 125.928 122.820 -0.021 0.000 2.491 87 A HA 0.532 4.837 4.320 -0.025 0.000 0.261 87 A C 0.523 178.240 177.584 0.221 0.000 1.101 87 A CA 0.127 52.222 52.037 0.097 0.000 0.772 87 A CB 0.023 19.054 19.000 0.051 0.000 1.043 87 A HN 0.558 nan 8.150 nan 0.000 0.501 88 M N 3.401 123.089 119.600 0.146 0.000 2.598 88 M HA 0.449 4.914 4.480 -0.025 0.000 0.317 88 M C -2.328 174.030 176.300 0.097 0.000 1.179 88 M CA -2.155 53.219 55.300 0.123 0.000 0.936 88 M CB 1.107 33.767 32.600 0.100 0.000 1.713 88 M HN 0.503 nan 8.290 nan 0.000 0.460 89 P HA 0.241 nan 4.420 nan 0.000 0.277 89 P C -0.307 177.022 177.300 0.048 0.000 1.240 89 P CA -0.275 62.873 63.100 0.079 0.000 0.798 89 P CB 0.380 32.121 31.700 0.068 0.000 0.979 90 S N 0.639 116.362 115.700 0.038 0.000 2.587 90 S HA 0.193 4.648 4.470 -0.025 0.000 0.260 90 S C 1.512 176.116 174.600 0.007 0.000 1.353 90 S CA 0.031 58.244 58.200 0.022 0.000 0.995 90 S CB 0.019 63.229 63.200 0.016 0.000 0.912 90 S HN 0.584 nan 8.310 nan 0.000 0.568 91 A N 1.154 123.978 122.820 0.005 0.000 1.902 91 A HA -0.111 4.194 4.320 -0.025 0.000 0.217 91 A C 2.332 179.908 177.584 -0.014 0.000 1.181 91 A CA 1.704 53.741 52.037 -0.000 0.000 0.623 91 A CB -0.929 18.073 19.000 0.003 0.000 0.818 91 A HN 0.939 nan 8.150 nan 0.000 0.443 92 R N -1.022 119.466 120.500 -0.019 0.000 2.080 92 R HA -0.135 4.190 4.340 -0.025 0.000 0.236 92 R C 2.004 178.261 176.300 -0.071 0.000 1.137 92 R CA 1.814 57.893 56.100 -0.036 0.000 0.943 92 R CB -0.439 29.842 30.300 -0.032 0.000 0.846 92 R HN 0.395 nan 8.270 nan 0.000 0.431 93 L N 1.077 122.250 121.223 -0.082 0.000 2.141 93 L HA -0.082 4.243 4.340 -0.025 0.000 0.209 93 L C 2.440 179.253 176.870 -0.096 0.000 1.094 93 L CA 1.589 56.347 54.840 -0.137 0.000 0.763 93 L CB -0.547 41.451 42.059 -0.103 0.000 0.908 93 L HN 0.118 nan 8.230 nan 0.000 0.437 94 R N 0.029 120.501 120.500 -0.047 0.000 2.075 94 R HA -0.135 4.190 4.340 -0.025 0.000 0.232 94 R C 2.181 178.458 176.300 -0.038 0.000 1.126 94 R CA 1.658 57.739 56.100 -0.031 0.000 0.963 94 R CB -0.324 29.970 30.300 -0.010 0.000 0.858 94 R HN 0.275 nan 8.270 nan 0.000 0.435 95 K N -0.271 120.107 120.400 -0.036 0.000 2.063 95 K HA -0.143 4.162 4.320 -0.025 0.000 0.208 95 K C 1.865 178.440 176.600 -0.041 0.000 1.048 95 K CA 1.497 57.767 56.287 -0.028 0.000 0.928 95 K CB -0.307 32.180 32.500 -0.022 0.000 0.713 95 K HN 0.097 nan 8.250 nan 0.000 0.442 96 L N 1.652 122.827 121.223 -0.080 0.000 2.093 96 L HA -0.141 4.184 4.340 -0.025 0.000 0.208 96 L C 2.173 178.993 176.870 -0.083 0.000 1.085 96 L CA 1.699 56.478 54.840 -0.102 0.000 0.755 96 L CB -0.328 41.598 42.059 -0.222 0.000 0.904 96 L HN 0.181 nan 8.230 nan 0.000 0.435 97 E N -1.117 119.029 120.200 -0.089 0.000 2.072 97 E HA -0.173 4.162 4.350 -0.025 0.000 0.191 97 E C 2.078 178.638 176.600 -0.067 0.000 0.985 97 E CA 1.466 57.818 56.400 -0.079 0.000 0.801 97 E CB 0.024 29.682 29.700 -0.070 0.000 0.750 97 E HN 0.351 nan 8.360 nan 0.000 0.452 98 V N 1.273 121.162 119.914 -0.042 0.000 2.343 98 V HA -0.252 3.853 4.120 -0.025 0.000 0.247 98 V C 2.343 178.456 176.094 0.031 0.000 1.051 98 V CA 2.199 64.497 62.300 -0.003 0.000 1.036 98 V CB -0.556 31.281 31.823 0.023 0.000 0.654 98 V HN 0.349 nan 8.190 nan 0.000 0.451 99 E N 0.023 120.235 120.200 0.019 0.000 2.058 99 E HA -0.239 4.096 4.350 -0.025 0.000 0.194 99 E C 2.279 178.911 176.600 0.055 0.000 0.997 99 E CA 1.460 57.879 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 0.580 nan 8.360 nan 0.000 0.450 100 A N 1.092 123.949 122.820 0.061 0.000 1.930 100 A HA -0.182 4.123 4.320 -0.025 0.000 0.217 100 A C 1.941 179.648 177.584 0.204 0.000 1.175 100 A CA 1.347 53.477 52.037 0.155 0.000 0.627 100 A CB -0.540 18.542 19.000 0.137 0.000 0.815 100 A HN 0.250 nan 8.150 nan 0.000 0.443 101 N N 0.483 119.227 118.700 0.074 0.000 2.120 101 N HA -0.147 4.578 4.740 -0.025 0.000 0.188 101 N C 1.309 176.959 175.510 0.234 0.000 1.024 101 N CA 1.384 54.471 53.050 0.062 0.000 0.852 101 N CB -0.366 37.999 38.487 -0.204 0.000 1.003 101 N HN 0.457 nan 8.380 nan 0.000 0.424 102 N N 1.351 120.171 118.700 0.201 0.000 2.120 102 N HA -0.084 4.641 4.740 -0.025 0.000 0.188 102 N C 1.727 177.312 175.510 0.125 0.000 1.024 102 N CA 1.066 54.224 53.050 0.182 0.000 0.852 102 N CB -0.416 38.144 38.487 0.121 0.000 1.003 102 N HN 0.213 nan 8.380 nan 0.000 0.424 103 A N 0.268 123.129 122.820 0.068 0.000 1.898 103 A HA -0.034 4.271 4.320 -0.025 0.000 0.216 103 A C 1.880 179.411 177.584 -0.089 0.000 1.181 103 A CA 0.965 52.968 52.037 -0.057 0.000 0.620 103 A CB -0.795 18.099 19.000 -0.176 0.000 0.819 103 A HN 0.198 nan 8.150 nan 0.000 0.442 104 F N -0.106 119.898 119.950 0.091 0.000 2.558 104 F HA -0.022 4.489 4.527 -0.026 0.000 0.298 104 F C 1.962 177.894 175.800 0.219 0.000 1.119 104 F CA 0.941 59.016 58.000 0.123 0.000 1.451 104 F CB -0.067 38.935 39.000 0.004 0.000 1.091 104 F HN 0.192 nan 8.300 nan 0.000 0.563 105 D N 0.151 120.748 120.400 0.329 0.000 2.117 105 D HA -0.155 4.470 4.640 -0.025 0.000 0.197 105 D C 2.048 178.476 176.300 0.213 0.000 0.987 105 D CA 1.264 55.432 54.000 0.280 0.000 0.829 105 D CB -0.040 40.921 40.800 0.269 0.000 0.961 105 D HN 0.340 nan 8.370 nan 0.000 0.460 106 Q N -1.122 118.779 119.800 0.168 0.000 2.123 106 Q HA -0.155 4.170 4.340 -0.025 0.000 0.199 106 Q C 2.009 178.105 176.000 0.161 0.000 0.966 106 Q CA 0.810 56.684 55.803 0.118 0.000 0.845 106 Q CB -0.230 28.546 28.738 0.063 0.000 0.907 106 Q HN 0.428 nan 8.270 nan 0.000 0.439 107 Y N 1.925 122.274 120.300 0.081 0.000 2.128 107 Y HA -0.297 4.239 4.550 -0.023 0.000 0.284 107 Y C 2.530 178.621 175.900 0.318 0.000 1.154 107 Y CA 1.923 60.128 58.100 0.175 0.000 1.149 107 Y CB -0.069 38.477 38.460 0.142 0.000 0.976 107 Y HN -0.069 nan 8.280 nan 0.000 0.505 108 R N 0.226 121.011 120.500 0.475 0.000 2.094 108 R HA -0.239 4.086 4.340 -0.025 0.000 0.239 108 R C 1.986 178.453 176.300 0.277 0.000 1.137 108 R CA 2.337 58.675 56.100 0.397 0.000 0.943 108 R CB -0.797 29.661 30.300 0.263 0.000 0.850 108 R HN 0.423 nan 8.270 nan 0.000 0.433 109 D N 0.119 120.618 120.400 0.165 0.000 2.123 109 D HA -0.138 4.487 4.640 -0.025 0.000 0.196 109 D C 2.080 178.389 176.300 0.015 0.000 0.992 109 D CA 1.185 55.236 54.000 0.085 0.000 0.833 109 D CB -0.055 40.776 40.800 0.051 0.000 0.954 109 D HN 0.295 nan 8.370 nan 0.000 0.455 110 L N -1.111 120.090 121.223 -0.036 0.000 2.093 110 L HA -0.154 4.172 4.340 -0.025 0.000 0.208 110 L C 1.917 178.584 176.870 -0.339 0.000 1.085 110 L CA 0.966 55.689 54.840 -0.196 0.000 0.755 110 L CB -0.318 41.590 42.059 -0.252 0.000 0.904 110 L HN 0.163 nan 8.230 nan 0.000 0.435 111 Y N -2.578 117.550 120.300 -0.286 0.000 2.479 111 Y HA 0.038 4.570 4.550 -0.029 0.000 0.283 111 Y C 1.778 177.330 175.900 -0.580 0.000 1.109 111 Y CA 0.562 58.362 58.100 -0.501 0.000 1.239 111 Y CB 0.379 38.365 38.460 -0.790 0.000 1.108 111 Y HN -0.031 nan 8.280 nan 0.000 0.548 112 F N -0.686 119.214 119.950 -0.082 0.000 2.727 112 F HA 0.156 4.671 4.527 -0.020 0.000 0.302 112 F C 0.546 176.300 175.800 -0.077 0.000 1.107 112 F CA -0.047 57.885 58.000 -0.113 0.000 1.277 112 F CB 0.153 39.085 39.000 -0.114 0.000 1.079 112 F HN -0.186 nan 8.300 nan 0.000 0.594 113 E N 0.742 121.000 120.200 0.096 0.000 2.360 113 E HA -0.119 4.216 4.350 -0.025 0.000 0.238 113 E C 0.562 177.198 176.600 0.060 0.000 1.186 113 E CA 0.345 56.769 56.400 0.039 0.000 0.719 113 E CB -1.584 28.110 29.700 -0.010 0.000 1.236 113 E HN 0.641 nan 8.360 nan 0.000 0.386 114 G N -1.682 107.173 108.800 0.091 0.000 2.356 114 G HA2 0.468 4.413 3.960 -0.025 0.000 0.266 114 G HA3 0.468 4.413 3.960 -0.025 0.000 0.266 114 G C 0.277 175.220 174.900 0.071 0.000 1.312 114 G CA 0.020 45.162 45.100 0.070 0.000 0.922 114 G HN 1.035 nan 8.290 nan 0.000 0.480 115 G N -2.172 106.658 108.800 0.050 0.000 2.692 115 G HA2 0.287 4.232 3.960 -0.025 0.000 0.248 115 G HA3 0.287 4.232 3.960 -0.025 0.000 0.248 115 G C -0.190 174.726 174.900 0.026 0.000 1.340 115 G CA 0.665 45.778 45.100 0.022 0.000 0.896 115 G HN 1.898 nan 8.290 nan 0.000 0.570 116 V N 0.122 120.047 119.914 0.018 0.000 2.876 116 V HA 0.841 4.946 4.120 -0.025 0.000 0.312 116 V C 0.401 176.538 176.094 0.073 0.000 1.085 116 V CA 0.161 62.506 62.300 0.076 0.000 0.945 116 V CB 1.960 33.842 31.823 0.097 0.000 1.017 116 V HN 1.890 nan 8.190 nan 0.000 0.428 117 S N 1.643 117.438 115.700 0.159 0.000 2.599 117 S HA 0.930 5.385 4.470 -0.025 0.000 0.287 117 S C -0.808 173.874 174.600 0.137 0.000 1.105 117 S CA -0.690 57.591 58.200 0.136 0.000 0.899 117 S CB 2.189 65.499 63.200 0.183 0.000 1.100 117 S HN 0.702 nan 8.310 nan 0.000 0.482 118 S N 0.141 115.821 115.700 -0.033 0.000 2.535 118 S HA 0.650 5.105 4.470 -0.025 0.000 0.272 118 S C -1.561 172.759 174.600 -0.468 0.000 1.149 118 S CA -0.695 57.316 58.200 -0.315 0.000 0.888 118 S CB 1.709 64.745 63.200 -0.274 0.000 1.110 118 S HN 0.819 nan 8.310 nan 0.000 0.463 119 V N 3.064 122.559 119.914 -0.698 0.000 2.577 119 V HA 0.537 4.642 4.120 -0.025 0.000 0.303 119 V C -1.762 173.917 176.094 -0.691 0.000 1.042 119 V CA -0.600 61.380 62.300 -0.533 0.000 0.872 119 V CB 1.197 32.842 31.823 -0.297 0.000 0.998 119 V HN 0.902 nan 8.190 nan 0.000 0.423 120 Y N 4.737 125.033 120.300 -0.007 0.000 2.376 120 Y HA 0.733 5.268 4.550 -0.025 0.000 0.340 120 Y C -0.070 175.940 175.900 0.184 0.000 0.965 120 Y CA -0.802 57.340 58.100 0.071 0.000 1.078 120 Y CB 1.699 40.231 38.460 0.121 0.000 1.193 120 Y HN 0.406 nan 8.280 nan 0.000 0.452 121 L N 2.911 124.310 121.223 0.293 0.000 2.322 121 L HA 0.649 4.974 4.340 -0.025 0.000 0.269 121 L C -1.051 176.074 176.870 0.424 0.000 1.012 121 L CA -0.930 54.045 54.840 0.226 0.000 0.815 121 L CB 1.913 43.975 42.059 0.006 0.000 1.295 121 L HN 0.846 nan 8.230 nan 0.000 0.438 122 W N -0.340 121.026 121.300 0.110 0.000 3.213 122 W HA 0.465 5.110 4.660 -0.026 0.000 0.318 122 W C -1.384 175.208 176.519 0.121 0.000 1.248 122 W CA -0.824 56.579 57.345 0.097 0.000 1.187 122 W CB 0.515 30.037 29.460 0.103 0.000 1.403 122 W HN 0.223 nan 8.180 nan 0.000 0.556 123 D N 2.334 122.885 120.400 0.252 0.000 2.382 123 D HA 0.372 4.997 4.640 -0.025 0.000 0.245 123 D C -0.113 176.263 176.300 0.127 0.000 1.120 123 D CA 0.347 54.430 54.000 0.138 0.000 0.890 123 D CB 1.409 42.282 40.800 0.121 0.000 1.201 123 D HN 0.385 nan 8.370 nan 0.000 0.433 124 L N 1.050 122.298 121.223 0.042 0.000 2.256 124 L HA 0.161 4.486 4.340 -0.025 0.000 0.261 124 L C 1.335 178.193 176.870 -0.020 0.000 1.022 124 L CA -0.909 53.944 54.840 0.022 0.000 0.828 124 L CB 1.514 43.544 42.059 -0.047 0.000 1.374 124 L HN 0.216 nan 8.230 nan 0.000 0.436 125 D N -0.579 119.784 120.400 -0.062 0.000 2.103 125 D HA -0.189 4.436 4.640 -0.025 0.000 0.190 125 D C 1.192 177.277 176.300 -0.358 0.000 0.997 125 D CA 1.832 55.693 54.000 -0.232 0.000 0.833 125 D CB 0.223 40.855 40.800 -0.280 0.000 0.961 125 D HN 0.370 nan 8.370 nan 0.000 0.447 126 H N -1.452 117.609 119.070 -0.015 0.000 2.469 126 H HA 0.516 5.057 4.556 -0.025 0.000 0.286 126 H C 0.867 176.165 175.328 -0.050 0.000 1.106 126 H CA 0.409 56.442 56.048 -0.025 0.000 1.055 126 H CB 0.763 30.505 29.762 -0.032 0.000 1.618 126 H HN 0.206 nan 8.280 nan 0.000 0.559 127 G N 0.706 109.513 108.800 0.013 0.000 2.600 127 G HA2 0.210 4.155 3.960 -0.025 0.000 0.103 127 G HA3 0.210 4.155 3.960 -0.025 0.000 0.103 127 G C -1.644 173.268 174.900 0.021 0.000 1.090 127 G CA -0.266 44.813 45.100 -0.035 0.000 1.090 127 G HN 0.191 nan 8.290 nan 0.000 0.500 128 F N -1.204 118.605 119.950 -0.234 0.000 2.713 128 F HA 0.934 5.446 4.527 -0.025 0.000 0.311 128 F C -0.299 175.224 175.800 -0.462 0.000 1.141 128 F CA -0.849 56.960 58.000 -0.319 0.000 0.939 128 F CB 1.127 39.961 39.000 -0.276 0.000 1.325 128 F HN 1.338 nan 8.300 nan 0.000 0.453 129 A N 0.284 122.730 122.820 -0.624 0.000 2.437 129 A HA 1.061 5.366 4.320 -0.025 0.000 0.292 129 A C -0.446 176.574 177.584 -0.940 0.000 1.173 129 A CA -0.632 50.827 52.037 -0.963 0.000 0.785 129 A CB 1.319 19.473 19.000 -1.409 0.000 1.351 129 A HN 2.109 nan 8.150 nan 0.000 0.431 130 G N -1.917 106.404 108.800 -0.798 0.000 2.523 130 G HA2 0.599 4.544 3.960 -0.025 0.000 0.291 130 G HA3 0.599 4.544 3.960 -0.025 0.000 0.291 130 G C -1.966 172.849 174.900 -0.142 0.000 1.450 130 G CA 0.164 45.057 45.100 -0.345 0.000 0.790 130 G HN 1.714 nan 8.290 nan 0.000 0.496 131 V N 0.167 120.104 119.914 0.037 0.000 2.656 131 V HA 0.786 4.891 4.120 -0.025 0.000 0.307 131 V C -1.149 174.891 176.094 -0.090 0.000 1.051 131 V CA -0.895 61.376 62.300 -0.048 0.000 0.893 131 V CB 1.494 33.260 31.823 -0.096 0.000 0.999 131 V HN 0.620 nan 8.190 nan 0.000 0.426 132 I N 7.320 127.798 120.570 -0.154 0.000 2.355 132 I HA 0.495 4.650 4.170 -0.025 0.000 0.288 132 I C -0.408 175.659 176.117 -0.083 0.000 0.999 132 I CA 0.040 61.165 61.300 -0.292 0.000 1.163 132 I CB 1.567 39.156 38.000 -0.685 0.000 1.316 132 I HN 0.428 nan 8.210 nan 0.000 0.454 133 L N 7.282 128.471 121.223 -0.056 0.000 2.329 133 L HA 0.682 5.007 4.340 -0.025 0.000 0.279 133 L C -0.645 176.248 176.870 0.039 0.000 1.014 133 L CA -0.568 54.295 54.840 0.039 0.000 0.814 133 L CB 1.595 43.709 42.059 0.093 0.000 1.257 133 L HN 0.428 nan 8.230 nan 0.000 0.424 134 I N 2.776 123.383 120.570 0.061 0.000 2.533 134 I HA 0.406 4.561 4.170 -0.025 0.000 0.290 134 I C -0.704 175.414 176.117 0.002 0.000 1.056 134 I CA -0.661 60.615 61.300 -0.041 0.000 1.057 134 I CB 2.377 40.246 38.000 -0.218 0.000 1.240 134 I HN 0.405 nan 8.210 nan 0.000 0.423 135 K N 5.355 125.735 120.400 -0.033 0.000 2.463 135 K HA 0.594 4.899 4.320 -0.025 0.000 0.255 135 K C -1.287 175.323 176.600 0.017 0.000 0.942 135 K CA -0.664 55.657 56.287 0.057 0.000 0.814 135 K CB 1.387 33.926 32.500 0.065 0.000 1.122 135 K HN 0.409 nan 8.250 nan 0.000 0.425 136 K N 2.708 123.173 120.400 0.109 0.000 2.541 136 K HA 0.725 5.030 4.320 -0.025 0.000 0.250 136 K C -1.648 175.064 176.600 0.187 0.000 0.950 136 K CA -0.489 55.865 56.287 0.111 0.000 0.805 136 K CB 1.791 34.354 32.500 0.105 0.000 1.166 136 K HN 0.591 nan 8.250 nan 0.000 0.430 137 A N 2.867 125.768 122.820 0.135 0.000 2.306 137 A HA 0.694 4.999 4.320 -0.025 0.000 0.314 137 A C 0.304 177.963 177.584 0.125 0.000 1.164 137 A CA -0.212 51.905 52.037 0.134 0.000 0.822 137 A CB 0.749 19.802 19.000 0.089 0.000 1.130 137 A HN 0.833 nan 8.150 nan 0.000 0.496 138 G N 0.509 109.390 108.800 0.134 0.000 2.569 138 G HA2 0.357 4.302 3.960 -0.025 0.000 0.249 138 G HA3 0.357 4.302 3.960 -0.025 0.000 0.249 138 G C 0.233 175.181 174.900 0.079 0.000 1.216 138 G CA 0.313 45.480 45.100 0.111 0.000 0.845 138 G HN 0.812 nan 8.290 nan 0.000 0.568 139 D N -1.210 119.227 120.400 0.063 0.000 2.349 139 D HA 0.154 4.779 4.640 -0.025 0.000 0.224 139 D C 1.662 177.987 176.300 0.042 0.000 1.029 139 D CA 0.615 54.643 54.000 0.046 0.000 0.879 139 D CB -0.162 40.659 40.800 0.035 0.000 0.906 139 D HN 1.019 nan 8.370 nan 0.000 0.528 140 G N -0.433 108.398 108.800 0.051 0.000 2.159 140 G HA2 -0.300 3.645 3.960 -0.025 0.000 0.256 140 G HA3 -0.300 3.645 3.960 -0.025 0.000 0.256 140 G C 0.401 175.324 174.900 0.039 0.000 0.977 140 G CA 0.220 45.349 45.100 0.047 0.000 0.652 140 G HN 0.431 nan 8.290 nan 0.000 0.531 141 S N 0.274 115.995 115.700 0.035 0.000 2.559 141 S HA 0.341 4.796 4.470 -0.025 0.000 0.282 141 S C 1.305 175.921 174.600 0.027 0.000 1.336 141 S CA 0.829 59.044 58.200 0.026 0.000 1.037 141 S CB 0.466 63.678 63.200 0.020 0.000 0.853 141 S HN 0.619 nan 8.310 nan 0.000 0.523 142 K N 0.963 121.375 120.400 0.020 0.000 3.020 142 K HA -0.237 4.068 4.320 -0.025 0.000 0.266 142 K C -0.125 176.491 176.600 0.027 0.000 1.067 142 K CA 0.983 57.282 56.287 0.020 0.000 0.780 142 K CB -1.461 31.048 32.500 0.015 0.000 1.220 142 K HN 0.773 nan 8.250 nan 0.000 0.483 143 K N -1.317 119.101 120.400 0.029 0.000 3.209 143 K HA -0.204 4.101 4.320 -0.025 0.000 0.289 143 K C -0.199 176.428 176.600 0.045 0.000 1.191 143 K CA 1.341 57.648 56.287 0.034 0.000 0.851 143 K CB -1.058 31.460 32.500 0.029 0.000 1.242 143 K HN 0.289 nan 8.250 nan 0.000 0.480 144 I N 1.488 122.090 120.570 0.052 0.000 2.362 144 I HA 0.208 4.363 4.170 -0.025 0.000 0.289 144 I C 0.239 176.404 176.117 0.079 0.000 0.994 144 I CA -0.600 60.742 61.300 0.071 0.000 1.158 144 I CB 1.488 39.534 38.000 0.076 0.000 1.315 144 I HN -0.061 nan 8.210 nan 0.000 0.451 145 K N 4.043 124.497 120.400 0.089 0.000 2.201 145 K HA 0.628 4.933 4.320 -0.025 0.000 0.278 145 K C 0.209 176.892 176.600 0.139 0.000 1.027 145 K CA -0.120 56.225 56.287 0.098 0.000 0.909 145 K CB 1.602 34.150 32.500 0.080 0.000 1.062 145 K HN 0.857 nan 8.250 nan 0.000 0.465 146 G N 0.691 109.582 108.800 0.152 0.000 2.571 146 G HA2 0.571 4.516 3.960 -0.025 0.000 0.304 146 G HA3 0.571 4.516 3.960 -0.025 0.000 0.304 146 G C -1.529 173.510 174.900 0.232 0.000 1.314 146 G CA -0.467 44.756 45.100 0.205 0.000 0.975 146 G HN 0.669 nan 8.290 nan 0.000 0.485 147 C N 2.410 121.902 119.300 0.320 0.000 2.880 147 C HA 0.848 5.293 4.460 -0.025 0.000 0.320 147 C C -1.795 173.471 174.990 0.459 0.000 1.176 147 C CA -0.789 58.449 59.018 0.365 0.000 1.390 147 C CB 1.244 29.181 27.740 0.327 0.000 1.846 147 C HN 0.805 nan 8.230 nan 0.000 0.478 148 W N 5.172 126.603 121.300 0.217 0.000 2.538 148 W HA 0.558 5.197 4.660 -0.034 0.000 0.322 148 W C -1.649 174.963 176.519 0.154 0.000 1.028 148 W CA -0.426 57.023 57.345 0.173 0.000 1.228 148 W CB 1.496 31.080 29.460 0.206 0.000 1.356 148 W HN 0.781 nan 8.180 nan 0.000 0.452 149 D N 3.275 123.780 120.400 0.174 0.000 2.308 149 D HA 0.340 4.965 4.640 -0.025 0.000 0.242 149 D C -0.681 175.641 176.300 0.037 0.000 1.059 149 D CA -0.198 53.919 54.000 0.195 0.000 0.830 149 D CB 2.016 42.920 40.800 0.173 0.000 1.161 149 D HN -0.026 nan 8.370 nan 0.000 0.494 150 S N 1.589 117.423 115.700 0.223 0.000 2.437 150 S HA 0.544 4.999 4.470 -0.025 0.000 0.305 150 S C -0.322 174.260 174.600 -0.029 0.000 1.109 150 S CA -0.624 57.634 58.200 0.097 0.000 1.099 150 S CB 0.505 63.925 63.200 0.367 0.000 1.004 150 S HN 0.339 nan 8.310 nan 0.000 0.475 151 I N 4.526 124.982 120.570 -0.189 0.000 2.495 151 I HA 0.264 4.419 4.170 -0.025 0.000 0.277 151 I C -0.704 175.274 176.117 -0.233 0.000 1.045 151 I CA -0.439 60.797 61.300 -0.108 0.000 1.135 151 I CB 0.799 38.801 38.000 0.003 0.000 1.241 151 I HN 0.522 nan 8.210 nan 0.000 0.469 152 H N 5.785 124.843 119.070 -0.021 0.000 2.581 152 H HA 0.414 4.954 4.556 -0.026 0.000 0.308 152 H C -0.638 174.631 175.328 -0.098 0.000 1.040 152 H CA -0.507 55.507 56.048 -0.057 0.000 1.231 152 H CB 2.127 31.829 29.762 -0.101 0.000 1.396 152 H HN 0.175 nan 8.280 nan 0.000 0.467 153 V N 4.725 124.651 119.914 0.020 0.000 2.370 153 V HA 0.178 4.283 4.120 -0.025 0.000 0.283 153 V C 0.180 176.249 176.094 -0.041 0.000 1.023 153 V CA -0.688 61.581 62.300 -0.050 0.000 0.857 153 V CB 2.005 33.807 31.823 -0.035 0.000 0.985 153 V HN 0.413 nan 8.190 nan 0.000 0.443 154 V N 4.916 124.766 119.914 -0.106 0.000 2.604 154 V HA 0.582 4.687 4.120 -0.025 0.000 0.305 154 V C -0.376 175.582 176.094 -0.226 0.000 1.043 154 V CA -0.330 61.902 62.300 -0.113 0.000 0.888 154 V CB 1.901 33.682 31.823 -0.070 0.000 0.995 154 V HN 1.029 nan 8.190 nan 0.000 0.429 155 E N 4.799 124.880 120.200 -0.199 0.000 2.158 155 E HA 0.622 4.957 4.350 -0.025 0.000 0.271 155 E C -1.819 174.552 176.600 -0.382 0.000 0.911 155 E CA -0.568 55.659 56.400 -0.289 0.000 0.767 155 E CB 2.042 31.651 29.700 -0.151 0.000 1.120 155 E HN 0.538 nan 8.360 nan 0.000 0.405 156 V N 5.085 124.610 119.914 -0.648 0.000 2.378 156 V HA 0.222 4.327 4.120 -0.025 0.000 0.288 156 V C -0.685 175.040 176.094 -0.614 0.000 1.016 156 V CA -0.724 61.068 62.300 -0.847 0.000 0.840 156 V CB 1.523 32.442 31.823 -1.507 0.000 0.994 156 V HN 0.714 nan 8.190 nan 0.000 0.431 157 Q N 3.940 123.499 119.800 -0.401 0.000 2.368 157 Q HA 0.463 4.788 4.340 -0.025 0.000 0.256 157 Q C -0.357 175.548 176.000 -0.158 0.000 0.980 157 Q CA -0.326 55.358 55.803 -0.198 0.000 0.887 157 Q CB 1.986 30.671 28.738 -0.089 0.000 1.221 157 Q HN 0.698 nan 8.270 nan 0.000 0.458 164 T N -2.317 112.253 114.554 0.028 0.000 2.865 164 T HA 0.910 5.245 4.350 -0.025 0.000 0.294 164 T C -0.555 174.176 174.700 0.052 0.000 1.119 164 T CA -0.042 62.087 62.100 0.048 0.000 1.007 164 T CB 1.798 70.697 68.868 0.051 0.000 1.225 164 T HN 1.888 nan 8.240 nan 0.000 0.515 165 A N 0.650 123.511 122.820 0.069 0.000 2.556 165 A HA 0.737 5.042 4.320 -0.025 0.000 0.294 165 A C -1.476 176.056 177.584 -0.086 0.000 1.091 165 A CA -0.828 51.178 52.037 -0.052 0.000 0.704 165 A CB 1.223 20.141 19.000 -0.137 0.000 1.300 165 A HN 1.163 nan 8.150 nan 0.000 0.406 166 H N -0.022 118.882 119.070 -0.276 0.000 2.467 166 H HA 0.651 5.193 4.556 -0.024 0.000 0.326 166 H C -1.778 173.323 175.328 -0.380 0.000 1.094 166 H CA 0.013 55.947 56.048 -0.189 0.000 1.253 166 H CB 0.500 30.192 29.762 -0.117 0.000 1.439 166 H HN 0.492 nan 8.280 nan 0.000 0.479 167 Y N 3.274 123.273 120.300 -0.502 0.000 2.352 167 Y HA 0.307 4.843 4.550 -0.024 0.000 0.339 167 Y C 0.052 175.702 175.900 -0.417 0.000 0.992 167 Y CA -0.855 57.030 58.100 -0.358 0.000 1.100 167 Y CB 1.522 39.852 38.460 -0.217 0.000 1.192 167 Y HN 0.495 nan 8.280 nan 0.000 0.458 168 K N 3.697 124.031 120.400 -0.111 0.000 2.413 168 K HA 0.616 4.922 4.320 -0.025 0.000 0.257 168 K C -2.056 174.532 176.600 -0.021 0.000 0.946 168 K CA -0.867 55.385 56.287 -0.058 0.000 0.823 168 K CB 1.150 33.648 32.500 -0.004 0.000 1.109 168 K HN 0.637 nan 8.250 nan 0.000 0.427 169 L N 3.398 124.621 121.223 -0.001 0.000 2.349 169 L HA 0.494 4.819 4.340 -0.025 0.000 0.278 169 L C -1.336 175.558 176.870 0.039 0.000 0.996 169 L CA 0.169 55.020 54.840 0.017 0.000 0.825 169 L CB 2.080 44.149 42.059 0.017 0.000 1.243 169 L HN 0.572 nan 8.230 nan 0.000 0.412 170 T N 3.383 117.965 114.554 0.047 0.000 2.809 170 T HA 0.568 4.903 4.350 -0.025 0.000 0.296 170 T C -0.550 174.182 174.700 0.053 0.000 1.015 170 T CA -0.413 61.718 62.100 0.051 0.000 0.954 170 T CB 0.898 69.798 68.868 0.053 0.000 0.950 170 T HN 0.622 nan 8.240 nan 0.000 0.450 171 S N 2.534 118.264 115.700 0.050 0.000 2.473 171 S HA 0.637 5.092 4.470 -0.025 0.000 0.307 171 S C -0.073 174.482 174.600 -0.075 0.000 1.094 171 S CA -0.776 57.419 58.200 -0.008 0.000 1.070 171 S CB 1.536 64.822 63.200 0.143 0.000 1.019 171 S HN 0.622 nan 8.310 nan 0.000 0.480 172 T N 2.550 117.018 114.554 -0.143 0.000 2.797 172 T HA 0.558 4.893 4.350 -0.025 0.000 0.279 172 T C -0.561 174.011 174.700 -0.214 0.000 0.991 172 T CA -0.475 61.547 62.100 -0.130 0.000 0.979 172 T CB 1.203 70.028 68.868 -0.072 0.000 0.943 172 T HN 0.341 nan 8.240 nan 0.000 0.444 173 V N 4.754 124.521 119.914 -0.246 0.000 2.495 173 V HA 0.504 4.609 4.120 -0.025 0.000 0.298 173 V C -0.223 175.609 176.094 -0.435 0.000 1.031 173 V CA -0.806 61.257 62.300 -0.395 0.000 0.871 173 V CB 1.646 33.146 31.823 -0.538 0.000 0.988 173 V HN 0.852 nan 8.190 nan 0.000 0.432 174 M N 5.663 124.996 119.600 -0.445 0.000 2.336 174 M HA 0.644 5.109 4.480 -0.025 0.000 0.342 174 M C -1.194 174.680 176.300 -0.711 0.000 1.128 174 M CA -0.692 54.303 55.300 -0.510 0.000 1.016 174 M CB 1.935 34.438 32.600 -0.163 0.000 1.665 174 M HN 0.463 nan 8.290 nan 0.000 0.445 175 L N 3.530 124.192 121.223 -0.934 0.000 2.439 175 L HA 0.624 4.949 4.340 -0.025 0.000 0.270 175 L C -2.401 174.074 176.870 -0.659 0.000 0.972 175 L CA 0.009 54.429 54.840 -0.699 0.000 0.836 175 L CB 1.418 42.986 42.059 -0.819 0.000 1.255 175 L HN 0.690 nan 8.230 nan 0.000 0.404 176 W N 6.393 127.722 121.300 0.048 0.000 2.600 176 W HA 0.760 5.406 4.660 -0.023 0.000 0.325 176 W C -1.256 175.336 176.519 0.122 0.000 1.034 176 W CA -0.557 56.848 57.345 0.100 0.000 1.226 176 W CB 1.553 31.056 29.460 0.071 0.000 1.379 176 W HN 0.273 nan 8.180 nan 0.000 0.466 177 L N 4.682 126.111 121.223 0.343 0.000 2.410 177 L HA 0.578 4.903 4.340 -0.025 0.000 0.270 177 L C -0.483 176.524 176.870 0.227 0.000 0.983 177 L CA -0.995 54.007 54.840 0.270 0.000 0.822 177 L CB 1.793 44.024 42.059 0.286 0.000 1.285 177 L HN 0.410 nan 8.230 nan 0.000 0.409 178 Q N 1.666 121.573 119.800 0.179 0.000 2.320 178 Q HA 0.671 4.996 4.340 -0.025 0.000 0.272 178 Q C -1.352 174.710 176.000 0.104 0.000 1.023 178 Q CA -0.683 55.202 55.803 0.135 0.000 0.855 178 Q CB 3.054 31.864 28.738 0.121 0.000 1.367 178 Q HN 0.496 nan 8.270 nan 0.000 0.406 179 T N 0.821 115.426 114.554 0.086 0.000 2.894 179 T HA 0.475 4.810 4.350 -0.025 0.000 0.309 179 T C -1.247 173.485 174.700 0.054 0.000 1.208 179 T CA -0.400 61.740 62.100 0.067 0.000 1.016 179 T CB 1.154 70.062 68.868 0.066 0.000 1.192 179 T HN 0.584 nan 8.240 nan 0.000 0.491 180 N N 2.295 121.021 118.700 0.043 0.000 2.541 180 N HA 0.273 4.998 4.740 -0.025 0.000 0.297 180 N C -0.646 174.881 175.510 0.029 0.000 1.503 180 N CA -0.320 52.751 53.050 0.034 0.000 0.919 180 N CB 0.646 39.150 38.487 0.029 0.000 1.305 180 N HN 0.503 nan 8.380 nan 0.000 0.501 181 K N -0.183 120.236 120.400 0.031 0.000 2.319 181 K HA 0.061 4.366 4.320 -0.025 0.000 0.265 181 K C 1.321 177.935 176.600 0.023 0.000 1.000 181 K CA 0.126 56.428 56.287 0.026 0.000 0.943 181 K CB 0.615 33.131 32.500 0.027 0.000 0.950 181 K HN 0.170 nan 8.250 nan 0.000 0.485 182 T N -1.051 113.515 114.554 0.019 0.000 3.155 182 T HA -0.071 4.264 4.350 -0.025 0.000 0.264 182 T C 1.684 176.395 174.700 0.018 0.000 1.160 182 T CA 0.544 62.655 62.100 0.017 0.000 1.075 182 T CB -0.494 68.382 68.868 0.014 0.000 0.921 182 T HN 0.685 nan 8.240 nan 0.000 0.533 183 G N 1.431 110.243 108.800 0.020 0.000 2.900 183 G HA2 -0.124 3.821 3.960 -0.025 0.000 0.212 183 G HA3 -0.124 3.821 3.960 -0.025 0.000 0.212 183 G C 1.116 176.028 174.900 0.019 0.000 1.359 183 G CA 2.265 47.377 45.100 0.020 0.000 0.800 183 G HN 1.115 nan 8.290 nan 0.000 0.680 184 S N -3.594 112.119 115.700 0.022 0.000 1.226 184 S HA -0.047 4.409 4.470 -0.025 0.000 0.253 184 S C 2.004 176.619 174.600 0.026 0.000 0.581 184 S CA 1.599 59.815 58.200 0.027 0.000 0.983 184 S CB -1.637 61.581 63.200 0.030 0.000 0.923 184 S HN 2.580 nan 8.310 nan 0.000 0.488 185 G N 1.647 110.461 108.800 0.023 0.000 2.582 185 G HA2 -0.308 3.637 3.960 -0.025 0.000 0.300 185 G HA3 -0.308 3.637 3.960 -0.025 0.000 0.300 185 G C -0.032 174.885 174.900 0.028 0.000 1.300 185 G CA 0.636 45.749 45.100 0.023 0.000 0.959 185 G HN 1.668 nan 8.290 nan 0.000 0.548 186 T N 1.095 115.665 114.554 0.027 0.000 2.834 186 T HA 0.450 4.785 4.350 -0.025 0.000 0.298 186 T C 0.418 175.142 174.700 0.039 0.000 0.966 186 T CA 0.912 63.032 62.100 0.033 0.000 1.141 186 T CB 0.731 69.617 68.868 0.029 0.000 0.905 186 T HN 0.609 nan 8.240 nan 0.000 0.535 187 M N 4.386 124.016 119.600 0.050 0.000 2.197 187 M HA 0.401 4.867 4.480 -0.025 0.000 0.301 187 M C -1.290 175.057 176.300 0.078 0.000 0.987 187 M CA -0.697 54.639 55.300 0.060 0.000 0.921 187 M CB 1.162 33.801 32.600 0.064 0.000 1.569 187 M HN 0.406 nan 8.290 nan 0.000 0.431 188 N N 5.057 123.804 118.700 0.079 0.000 2.399 188 N HA 0.476 5.201 4.740 -0.025 0.000 0.284 188 N C -2.357 173.215 175.510 0.102 0.000 1.025 188 N CA -0.405 52.709 53.050 0.107 0.000 0.885 188 N CB 2.000 40.550 38.487 0.104 0.000 1.339 188 N HN 0.707 nan 8.380 nan 0.000 0.487 189 L N 3.274 124.579 121.223 0.137 0.000 2.377 189 L HA 0.835 5.160 4.340 -0.025 0.000 0.270 189 L C -0.210 176.760 176.870 0.168 0.000 0.991 189 L CA -0.194 54.702 54.840 0.093 0.000 0.851 189 L CB 1.058 43.191 42.059 0.124 0.000 1.218 189 L HN 0.658 nan 8.230 nan 0.000 0.420 190 G N 1.653 110.493 108.800 0.066 0.000 2.649 190 G HA2 0.775 4.720 3.960 -0.025 0.000 0.290 190 G HA3 0.775 4.720 3.960 -0.025 0.000 0.290 190 G C -0.678 174.065 174.900 -0.262 0.000 1.426 190 G CA -0.019 45.096 45.100 0.025 0.000 0.794 190 G HN 1.144 nan 8.290 nan 0.000 0.483 191 G N -1.066 107.261 108.800 -0.789 0.000 2.260 191 G HA2 0.620 4.565 3.960 -0.025 0.000 0.250 191 G HA3 0.620 4.565 3.960 -0.025 0.000 0.250 191 G C -0.354 174.173 174.900 -0.621 0.000 1.340 191 G CA 0.736 45.471 45.100 -0.608 0.000 1.056 191 G HN 2.405 nan 8.290 nan 0.000 0.471 192 S N -1.367 114.144 115.700 -0.316 0.000 2.588 192 S HA 0.817 5.272 4.470 -0.025 0.000 0.269 192 S C -1.225 173.283 174.600 -0.153 0.000 1.157 192 S CA -0.854 57.192 58.200 -0.257 0.000 0.824 192 S CB 1.929 65.007 63.200 -0.204 0.000 1.126 192 S HN 1.149 nan 8.310 nan 0.000 0.464 193 L N 1.027 122.162 121.223 -0.146 0.000 2.381 193 L HA 0.729 5.054 4.340 -0.025 0.000 0.268 193 L C -0.656 176.161 176.870 -0.088 0.000 0.997 193 L CA -0.578 54.203 54.840 -0.098 0.000 0.818 193 L CB 2.595 44.605 42.059 -0.083 0.000 1.310 193 L HN 0.815 nan 8.230 nan 0.000 0.416 194 T N 2.470 116.991 114.554 -0.054 0.000 2.841 194 T HA 0.657 4.992 4.350 -0.025 0.000 0.283 194 T C -0.600 174.091 174.700 -0.014 0.000 1.000 194 T CA -0.784 61.295 62.100 -0.035 0.000 0.977 194 T CB 1.722 70.579 68.868 -0.019 0.000 0.979 194 T HN 0.378 nan 8.240 nan 0.000 0.446 195 R N 1.736 122.236 120.500 -0.000 0.000 2.836 195 R HA 0.593 4.918 4.340 -0.025 0.000 0.269 195 R C -1.063 175.255 176.300 0.030 0.000 1.010 195 R CA -0.901 55.208 56.100 0.016 0.000 0.930 195 R CB 2.326 32.640 30.300 0.023 0.000 1.218 195 R HN 0.644 nan 8.270 nan 0.000 0.473 196 Q N 1.236 121.055 119.800 0.031 0.000 2.359 196 Q HA 0.621 4.946 4.340 -0.025 0.000 0.274 196 Q C -1.472 174.547 176.000 0.032 0.000 1.074 196 Q CA -0.486 55.338 55.803 0.035 0.000 0.810 196 Q CB 2.601 31.359 28.738 0.033 0.000 1.342 196 Q HN 0.552 nan 8.270 nan 0.000 0.427 197 M N 1.731 121.348 119.600 0.028 0.000 2.550 197 M HA 0.480 4.945 4.480 -0.025 0.000 0.292 197 M C -1.505 174.800 176.300 0.007 0.000 1.221 197 M CA -0.297 55.015 55.300 0.019 0.000 0.873 197 M CB 2.828 35.436 32.600 0.013 0.000 1.727 197 M HN 0.577 nan 8.290 nan 0.000 0.459 198 E N 1.442 121.645 120.200 0.005 0.000 2.369 198 E HA 0.724 5.059 4.350 -0.025 0.000 0.270 198 E C -1.624 174.946 176.600 -0.050 0.000 0.909 198 E CA -0.967 55.410 56.400 -0.037 0.000 0.775 198 E CB 2.979 32.720 29.700 0.068 0.000 1.270 198 E HN 0.402 nan 8.360 nan 0.000 0.445 199 K N 1.225 121.518 120.400 -0.178 0.000 2.610 199 K HA 0.169 4.474 4.320 -0.025 0.000 0.267 199 K C -2.108 174.469 176.600 -0.038 0.000 0.943 199 K CA -0.472 55.785 56.287 -0.050 0.000 0.862 199 K CB 1.207 33.692 32.500 -0.024 0.000 1.376 199 K HN 0.334 nan 8.250 nan 0.000 0.412 200 D N 2.610 123.079 120.400 0.116 0.000 2.175 200 D HA 0.295 4.920 4.640 -0.025 0.000 0.248 200 D C -0.768 175.622 176.300 0.151 0.000 1.047 200 D CA -0.149 53.960 54.000 0.182 0.000 0.883 200 D CB 1.977 42.889 40.800 0.186 0.000 1.180 200 D HN 0.476 nan 8.370 nan 0.000 0.438 201 E N 0.026 120.353 120.200 0.211 0.000 2.390 201 E HA 0.261 4.596 4.350 -0.025 0.000 0.277 201 E C -1.101 175.584 176.600 0.140 0.000 0.939 201 E CA -0.634 55.850 56.400 0.140 0.000 0.769 201 E CB 1.721 31.462 29.700 0.068 0.000 1.251 201 E HN 0.145 nan 8.360 nan 0.000 0.450 202 T N 1.123 115.719 114.554 0.070 0.000 2.918 202 T HA 0.264 4.599 4.350 -0.025 0.000 0.302 202 T C -0.425 174.294 174.700 0.032 0.000 1.045 202 T CA -0.350 61.777 62.100 0.045 0.000 1.114 202 T CB 0.638 69.518 68.868 0.021 0.000 0.965 202 T HN 0.170 nan 8.240 nan 0.000 0.540 203 V N 3.353 123.267 119.914 -0.001 0.000 2.448 203 V HA 0.753 4.858 4.120 -0.025 0.000 0.295 203 V C 0.087 176.145 176.094 -0.059 0.000 1.025 203 V CA -0.544 61.713 62.300 -0.072 0.000 0.859 203 V CB 1.229 32.946 31.823 -0.176 0.000 0.988 203 V HN 1.173 nan 8.190 nan 0.000 0.431 204 S N 1.782 117.448 115.700 -0.057 0.000 2.661 204 S HA 0.375 4.830 4.470 -0.025 0.000 0.268 204 S C 0.108 174.691 174.600 -0.029 0.000 1.162 204 S CA -0.657 57.523 58.200 -0.034 0.000 0.817 204 S CB 1.529 64.717 63.200 -0.019 0.000 1.141 204 S HN 0.403 nan 8.310 nan 0.000 0.477 205 D N 1.999 122.389 120.400 -0.018 0.000 2.106 205 D HA -0.099 4.526 4.640 -0.025 0.000 0.191 205 D C 2.206 178.497 176.300 -0.014 0.000 0.997 205 D CA 2.433 56.425 54.000 -0.013 0.000 0.834 205 D CB -0.647 40.148 40.800 -0.008 0.000 0.956 205 D HN 0.670 nan 8.370 nan 0.000 0.448 206 S N -1.308 114.384 115.700 -0.014 0.000 2.453 206 S HA 0.015 4.470 4.470 -0.025 0.000 0.231 206 S C 1.288 175.877 174.600 -0.019 0.000 1.005 206 S CA 0.245 58.436 58.200 -0.015 0.000 0.949 206 S CB 0.275 63.468 63.200 -0.012 0.000 0.774 206 S HN 0.019 nan 8.310 nan 0.000 0.510 207 S N 3.362 119.048 115.700 -0.023 0.000 2.112 207 S HA 0.426 4.881 4.470 -0.025 0.000 0.151 207 S C -2.803 171.774 174.600 -0.039 0.000 1.723 207 S CA -1.573 56.610 58.200 -0.029 0.000 1.263 207 S CB 0.669 63.853 63.200 -0.026 0.000 1.194 207 S HN 0.288 nan 8.310 nan 0.000 0.419 208 P HA 0.208 nan 4.420 nan 0.000 0.274 208 P C 0.767 178.081 177.300 0.023 0.000 1.256 208 P CA -0.297 62.783 63.100 -0.034 0.000 0.795 208 P CB 0.541 32.243 31.700 0.004 0.000 1.038 209 H N 0.446 119.603 119.070 0.145 0.000 2.357 209 H HA -0.124 4.417 4.556 -0.025 0.000 0.296 209 H C 1.844 177.267 175.328 0.158 0.000 1.108 209 H CA 1.623 57.820 56.048 0.247 0.000 1.273 209 H CB -0.365 29.616 29.762 0.366 0.000 1.367 209 H HN 0.273 nan 8.280 nan 0.000 0.498 210 I N 0.384 121.088 120.570 0.223 0.000 2.315 210 I HA -0.168 3.988 4.170 -0.025 0.000 0.248 210 I C 2.724 178.858 176.117 0.028 0.000 1.117 210 I CA 0.991 62.370 61.300 0.132 0.000 1.404 210 I CB -1.281 36.764 38.000 0.074 0.000 1.071 210 I HN 0.117 nan 8.210 nan 0.000 0.419 211 A N 1.400 124.219 122.820 -0.001 0.000 1.877 211 A HA -0.201 4.104 4.320 -0.025 0.000 0.216 211 A C 2.111 179.645 177.584 -0.082 0.000 1.186 211 A CA 1.705 53.712 52.037 -0.050 0.000 0.620 211 A CB -0.656 18.320 19.000 -0.040 0.000 0.822 211 A HN 0.396 nan 8.150 nan 0.000 0.443 212 N N 0.397 119.035 118.700 -0.103 0.000 2.043 212 N HA -0.140 4.585 4.740 -0.025 0.000 0.193 212 N C 1.668 176.969 175.510 -0.348 0.000 1.037 212 N CA 1.813 54.693 53.050 -0.284 0.000 0.851 212 N CB -0.560 37.650 38.487 -0.463 0.000 1.027 212 N HN 0.577 nan 8.380 nan 0.000 0.422 213 I N 0.691 121.134 120.570 -0.211 0.000 2.226 213 I HA -0.164 3.991 4.170 -0.025 0.000 0.245 213 I C 2.467 178.582 176.117 -0.004 0.000 1.100 213 I CA 1.183 62.430 61.300 -0.088 0.000 1.374 213 I CB -0.758 37.309 38.000 0.113 0.000 1.057 213 I HN 0.141 nan 8.210 nan 0.000 0.413 214 G N 1.065 109.864 108.800 -0.001 0.000 2.514 214 G HA2 -0.260 3.685 3.960 -0.025 0.000 0.217 214 G HA3 -0.260 3.685 3.960 -0.025 0.000 0.217 214 G C 1.790 176.644 174.900 -0.076 0.000 1.198 214 G CA 0.681 45.726 45.100 -0.092 0.000 0.780 214 G HN 0.295 nan 8.290 nan 0.000 0.565 215 R N -0.253 120.201 120.500 -0.076 0.000 2.091 215 R HA 0.043 4.368 4.340 -0.025 0.000 0.238 215 R C 2.703 178.968 176.300 -0.058 0.000 1.136 215 R CA 0.951 57.021 56.100 -0.049 0.000 0.959 215 R CB -0.557 29.707 30.300 -0.060 0.000 0.856 215 R HN 0.323 nan 8.270 nan 0.000 0.437 216 L N 0.222 121.382 121.223 -0.104 0.000 2.012 216 L HA -0.222 4.103 4.340 -0.025 0.000 0.210 216 L C 2.402 179.215 176.870 -0.093 0.000 1.073 216 L CA 1.258 56.038 54.840 -0.100 0.000 0.748 216 L CB -0.359 41.616 42.059 -0.140 0.000 0.891 216 L HN 0.045 nan 8.230 nan 0.000 0.431 217 V N -0.329 119.501 119.914 -0.140 0.000 2.343 217 V HA -0.324 3.781 4.120 -0.025 0.000 0.247 217 V C 2.415 178.397 176.094 -0.187 0.000 1.051 217 V CA 2.095 64.213 62.300 -0.302 0.000 1.036 217 V CB -0.501 31.080 31.823 -0.404 0.000 0.654 217 V HN 0.527 nan 8.190 nan 0.000 0.451 218 E N 0.172 120.342 120.200 -0.050 0.000 2.031 218 E HA -0.281 4.054 4.350 -0.025 0.000 0.193 218 E C 1.922 178.540 176.600 0.030 0.000 0.994 218 E CA 1.804 58.258 56.400 0.089 0.000 0.800 218 E CB -0.143 29.679 29.700 0.203 0.000 0.752 218 E HN 0.599 nan 8.360 nan 0.000 0.447 219 D N 0.268 120.681 120.400 0.022 0.000 2.116 219 D HA -0.221 4.405 4.640 -0.025 0.000 0.193 219 D C 1.920 178.239 176.300 0.032 0.000 0.998 219 D CA 1.486 55.501 54.000 0.024 0.000 0.836 219 D CB -0.379 40.427 40.800 0.010 0.000 0.951 219 D HN 0.231 nan 8.370 nan 0.000 0.449 220 M N 0.786 120.403 119.600 0.029 0.000 2.080 220 M HA -0.155 4.310 4.480 -0.025 0.000 0.260 220 M C 1.879 178.257 176.300 0.130 0.000 1.068 220 M CA 1.688 57.033 55.300 0.075 0.000 1.109 220 M CB -0.193 32.463 32.600 0.093 0.000 1.342 220 M HN -0.029 nan 8.290 nan 0.000 0.405 221 E N -0.783 119.505 120.200 0.147 0.000 2.107 221 E HA -0.184 4.151 4.350 -0.025 0.000 0.191 221 E C 1.659 178.346 176.600 0.145 0.000 0.982 221 E CA 1.149 57.697 56.400 0.245 0.000 0.809 221 E CB -0.010 29.874 29.700 0.307 0.000 0.756 221 E HN 0.543 nan 8.360 nan 0.000 0.459 222 N N 1.020 119.742 118.700 0.037 0.000 2.069 222 N HA -0.200 4.525 4.740 -0.025 0.000 0.191 222 N C 1.571 177.122 175.510 0.069 0.000 1.031 222 N CA 1.215 54.281 53.050 0.026 0.000 0.852 222 N CB -0.265 38.234 38.487 0.019 0.000 1.018 222 N HN 0.089 nan 8.380 nan 0.000 0.423 223 K N 0.715 121.155 120.400 0.067 0.000 2.020 223 K HA -0.040 4.265 4.320 -0.025 0.000 0.212 223 K C 1.947 178.590 176.600 0.071 0.000 1.050 223 K CA 1.187 57.512 56.287 0.063 0.000 0.929 223 K CB -0.235 32.297 32.500 0.054 0.000 0.714 223 K HN 0.107 nan 8.250 nan 0.000 0.443 224 I N 0.606 121.229 120.570 0.088 0.000 2.286 224 I HA -0.280 3.875 4.170 -0.025 0.000 0.248 224 I C 2.713 178.876 176.117 0.078 0.000 1.115 224 I CA 1.040 62.380 61.300 0.066 0.000 1.392 224 I CB -0.314 37.721 38.000 0.059 0.000 1.065 224 I HN 0.278 nan 8.210 nan 0.000 0.418 225 R N 0.562 121.167 120.500 0.174 0.000 2.083 225 R HA -0.222 4.103 4.340 -0.025 0.000 0.237 225 R C 2.458 178.839 176.300 0.136 0.000 1.137 225 R CA 2.113 58.357 56.100 0.241 0.000 0.951 225 R CB -0.332 30.127 30.300 0.265 0.000 0.851 225 R HN 0.243 nan 8.270 nan 0.000 0.434 226 S N -0.708 115.053 115.700 0.101 0.000 2.382 226 S HA -0.102 4.353 4.470 -0.025 0.000 0.228 226 S C 1.703 176.345 174.600 0.069 0.000 1.027 226 S CA 1.855 60.104 58.200 0.082 0.000 0.991 226 S CB -0.202 63.037 63.200 0.065 0.000 0.823 226 S HN 0.518 nan 8.310 nan 0.000 0.469 227 T N 2.664 117.248 114.554 0.050 0.000 2.857 227 T HA 0.098 4.433 4.350 -0.025 0.000 0.266 227 T C 1.730 176.445 174.700 0.024 0.000 1.048 227 T CA 1.214 63.334 62.100 0.032 0.000 1.139 227 T CB -0.342 68.537 68.868 0.019 0.000 0.874 227 T HN 0.309 nan 8.240 nan 0.000 0.455 228 L N 1.496 122.715 121.223 -0.007 0.000 2.042 228 L HA -0.150 4.175 4.340 -0.025 0.000 0.210 228 L C 2.702 179.546 176.870 -0.043 0.000 1.076 228 L CA 1.303 56.099 54.840 -0.074 0.000 0.749 228 L CB -0.689 41.212 42.059 -0.264 0.000 0.893 228 L HN 0.391 nan 8.230 nan 0.000 0.432 229 N N 0.154 118.895 118.700 0.069 0.000 2.069 229 N HA -0.239 4.486 4.740 -0.025 0.000 0.191 229 N C 1.731 177.355 175.510 0.191 0.000 1.031 229 N CA 1.643 54.835 53.050 0.236 0.000 0.852 229 N CB 0.085 38.709 38.487 0.228 0.000 1.018 229 N HN 0.446 nan 8.380 nan 0.000 0.423 230 E N 0.058 120.323 120.200 0.109 0.000 2.077 230 E HA -0.137 4.198 4.350 -0.025 0.000 0.193 230 E C 2.075 178.703 176.600 0.045 0.000 0.989 230 E CA 0.831 57.279 56.400 0.081 0.000 0.800 230 E CB 0.111 29.844 29.700 0.055 0.000 0.746 230 E HN 0.399 nan 8.360 nan 0.000 0.452 231 I N -0.013 120.571 120.570 0.024 0.000 2.233 231 I HA -0.193 3.962 4.170 -0.025 0.000 0.243 231 I C 2.072 178.129 176.117 -0.101 0.000 1.093 231 I CA 1.419 62.704 61.300 -0.025 0.000 1.380 231 I CB -1.031 36.958 38.000 -0.017 0.000 1.067 231 I HN 0.119 nan 8.210 nan 0.000 0.413 232 Y N 0.382 120.447 120.300 -0.392 0.000 2.184 232 Y HA -0.130 4.403 4.550 -0.028 0.000 0.290 232 Y C 2.353 177.913 175.900 -0.568 0.000 1.129 232 Y CA 1.674 59.381 58.100 -0.655 0.000 1.144 232 Y CB -0.661 37.049 38.460 -1.250 0.000 0.995 232 Y HN 0.026 nan 8.280 nan 0.000 0.513 233 F N -2.417 117.633 119.950 0.168 0.000 2.731 233 F HA 0.282 4.816 4.527 0.013 0.000 0.298 233 F C 2.059 177.894 175.800 0.058 0.000 1.106 233 F CA 0.353 58.412 58.000 0.098 0.000 1.329 233 F CB -0.119 38.935 39.000 0.089 0.000 1.100 233 F HN -0.049 nan 8.300 nan 0.000 0.592 234 G N 0.061 108.952 108.800 0.150 0.000 2.760 234 G HA2 -0.036 3.909 3.960 -0.025 0.000 0.214 234 G HA3 -0.036 3.909 3.960 -0.025 0.000 0.214 234 G C 1.380 176.304 174.900 0.040 0.000 1.212 234 G CA 0.111 45.267 45.100 0.093 0.000 0.858 234 G HN -0.033 nan 8.290 nan 0.000 0.611 235 K N 0.686 121.090 120.400 0.006 0.000 2.002 235 K HA -0.088 4.217 4.320 -0.025 0.000 0.209 235 K C 2.816 179.392 176.600 -0.041 0.000 1.048 235 K CA 2.306 58.580 56.287 -0.022 0.000 0.930 235 K CB -0.855 31.621 32.500 -0.040 0.000 0.714 235 K HN 0.400 nan 8.250 nan 0.000 0.438 236 T N -1.418 113.089 114.554 -0.078 0.000 2.788 236 T HA -0.132 4.203 4.350 -0.025 0.000 0.268 236 T C 1.943 176.622 174.700 -0.034 0.000 1.044 236 T CA 1.467 63.513 62.100 -0.089 0.000 1.139 236 T CB -0.252 68.515 68.868 -0.168 0.000 0.867 236 T HN 0.080 nan 8.240 nan 0.000 0.454 237 K N 1.572 121.974 120.400 0.004 0.000 2.057 237 K HA -0.100 4.205 4.320 -0.025 0.000 0.207 237 K C 1.911 178.525 176.600 0.023 0.000 1.049 237 K CA 1.747 58.055 56.287 0.035 0.000 0.931 237 K CB -0.768 31.780 32.500 0.081 0.000 0.714 237 K HN 0.322 nan 8.250 nan 0.000 0.440 238 D N 0.194 120.605 120.400 0.018 0.000 2.149 238 D HA -0.149 4.476 4.640 -0.025 0.000 0.198 238 D C 1.913 178.214 176.300 0.002 0.000 0.990 238 D CA 1.282 55.289 54.000 0.012 0.000 0.839 238 D CB -0.131 40.675 40.800 0.010 0.000 0.948 238 D HN 0.289 nan 8.370 nan 0.000 0.460 239 I N 0.266 120.831 120.570 -0.008 0.000 2.179 239 I HA -0.234 3.922 4.170 -0.025 0.000 0.242 239 I C 2.441 178.553 176.117 -0.008 0.000 1.088 239 I CA 0.587 61.878 61.300 -0.014 0.000 1.357 239 I CB -0.239 37.744 38.000 -0.028 0.000 1.051 239 I HN -0.110 nan 8.210 nan 0.000 0.409 240 V N 1.386 121.297 119.914 -0.005 0.000 2.282 240 V HA -0.317 3.788 4.120 -0.025 0.000 0.249 240 V C 2.106 178.203 176.094 0.006 0.000 1.057 240 V CA 2.158 64.459 62.300 0.001 0.000 1.032 240 V CB -0.893 30.935 31.823 0.009 0.000 0.645 240 V HN 0.469 nan 8.190 nan 0.000 0.447 241 N N 0.746 119.452 118.700 0.010 0.000 2.348 241 N HA -0.102 4.623 4.740 -0.025 0.000 0.185 241 N C 1.604 177.118 175.510 0.008 0.000 1.019 241 N CA 1.463 54.520 53.050 0.011 0.000 0.880 241 N CB -0.435 38.061 38.487 0.015 0.000 0.965 241 N HN 0.564 nan 8.380 nan 0.000 0.437 242 G N -0.631 108.172 108.800 0.004 0.000 3.088 242 G HA2 0.117 4.062 3.960 -0.025 0.000 0.217 242 G HA3 0.117 4.062 3.960 -0.025 0.000 0.217 242 G C 1.459 176.360 174.900 0.001 0.000 1.159 242 G CA -0.274 44.828 45.100 0.002 0.000 0.760 242 G HN 0.165 nan 8.290 nan 0.000 0.550 243 L N -0.344 120.880 121.223 0.001 0.000 2.017 243 L HA 0.092 4.417 4.340 -0.025 0.000 0.208 243 L C 2.038 178.908 176.870 0.001 0.000 1.073 243 L CA 1.031 55.871 54.840 -0.000 0.000 0.745 243 L CB -0.135 41.924 42.059 -0.001 0.000 0.894 243 L HN 0.124 nan 8.230 nan 0.000 0.432 244 R N 0.000 120.502 120.500 0.003 0.000 2.786 244 R HA 0.000 4.325 4.340 -0.025 0.000 0.208 244 R CA 0.000 56.103 56.100 0.004 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