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 3aae_1_D 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 VVEVQEKSSG RTAHYKLTST VMLWLQTNKT GSGTMNLGGS LTRQMEKDET DATA SEQUENCE VSDSSPHIAN IGRLVEDMEN KIRSTLNEIY FGKTKDIVNG LRSIDAIPDN DATA SEQUENCE QKYKQLQREL SQVL 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 0.000 176.302 176.300 0.003 0.000 2.045 3 D CA 0.000 54.002 54.000 0.004 0.000 0.868 3 D CB 0.000 40.804 40.800 0.007 0.000 0.688 4 Q N -0.195 119.606 119.800 0.001 0.000 2.324 4 Q HA 0.084 4.424 4.340 0.000 0.000 0.207 4 Q C 1.528 177.528 176.000 0.000 0.000 0.928 4 Q CA 0.356 56.160 55.803 0.001 0.000 0.890 4 Q CB 0.611 29.350 28.738 0.000 0.000 1.001 4 Q HN 0.252 nan 8.270 nan 0.000 0.517 5 Q N 0.459 120.259 119.800 -0.001 0.000 2.050 5 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 5 Q C 2.245 178.244 176.000 -0.002 0.000 0.980 5 Q CA 1.246 57.048 55.803 -0.002 0.000 0.840 5 Q CB -0.140 28.596 28.738 -0.004 0.000 0.898 5 Q HN 0.284 nan 8.270 nan 0.000 0.424 6 L N 1.568 122.790 121.223 -0.002 0.000 2.012 6 L HA -0.216 4.124 4.340 0.000 0.000 0.210 6 L C 1.558 178.428 176.870 0.001 0.000 1.073 6 L CA 1.988 56.828 54.840 -0.001 0.000 0.748 6 L CB -0.495 41.564 42.059 0.000 0.000 0.891 6 L HN 0.083 nan 8.230 nan 0.000 0.431 7 D N -1.112 119.289 120.400 0.002 0.000 2.158 7 D HA -0.216 4.424 4.640 0.000 0.000 0.197 7 D C 2.295 178.596 176.300 0.002 0.000 0.995 7 D CA 1.582 55.584 54.000 0.003 0.000 0.846 7 D CB -0.408 40.394 40.800 0.003 0.000 0.941 7 D HN 0.470 nan 8.370 nan 0.000 0.456 8 C N 0.240 119.540 119.300 0.000 0.000 2.453 8 C HA 0.020 4.480 4.460 0.000 0.000 0.277 8 C C 2.842 177.832 174.990 -0.001 0.000 1.262 8 C CA 0.735 59.753 59.018 -0.000 0.000 1.718 8 C CB -1.023 26.716 27.740 -0.001 0.000 2.031 8 C HN 0.389 nan 8.230 nan 0.000 0.480 9 A N 0.420 123.240 122.820 -0.001 0.000 1.883 9 A HA -0.142 4.178 4.320 0.000 0.000 0.217 9 A C 2.090 179.675 177.584 0.001 0.000 1.186 9 A CA 1.618 53.654 52.037 -0.001 0.000 0.624 9 A CB -0.689 18.310 19.000 -0.003 0.000 0.822 9 A HN 0.616 nan 8.150 nan 0.000 0.444 10 L N -0.571 120.653 121.223 0.002 0.000 2.093 10 L HA -0.174 4.166 4.340 0.000 0.000 0.208 10 L C 2.437 179.309 176.870 0.003 0.000 1.085 10 L CA 1.612 56.454 54.840 0.004 0.000 0.755 10 L CB -0.560 41.503 42.059 0.005 0.000 0.904 10 L HN 0.500 nan 8.230 nan 0.000 0.435 11 D N 0.355 120.756 120.400 0.001 0.000 2.178 11 D HA -0.184 4.456 4.640 0.000 0.000 0.202 11 D C 2.167 178.467 176.300 -0.000 0.000 0.974 11 D CA 0.946 54.946 54.000 -0.000 0.000 0.841 11 D CB 0.365 41.165 40.800 -0.001 0.000 0.953 11 D HN 0.198 nan 8.370 nan 0.000 0.478 12 L N 0.473 121.696 121.223 0.001 0.000 2.095 12 L HA -0.062 4.279 4.340 0.000 0.000 0.204 12 L C 2.259 179.131 176.870 0.003 0.000 1.080 12 L CA 1.054 55.894 54.840 0.001 0.000 0.759 12 L CB -0.505 41.554 42.059 0.001 0.000 0.914 12 L HN -0.071 nan 8.230 nan 0.000 0.439 13 M N -0.625 118.978 119.600 0.005 0.000 2.346 13 M HA -0.156 4.324 4.480 0.000 0.000 0.263 13 M C 2.042 178.348 176.300 0.010 0.000 1.064 13 M CA 1.362 56.668 55.300 0.010 0.000 1.083 13 M CB -1.109 31.498 32.600 0.012 0.000 1.399 13 M HN 0.247 nan 8.290 nan 0.000 0.435 14 R N -0.946 119.556 120.500 0.003 0.000 2.310 14 R HA 0.089 4.429 4.340 0.000 0.000 0.202 14 R C 1.663 177.959 176.300 -0.007 0.000 0.933 14 R CA 0.201 56.299 56.100 -0.003 0.000 1.054 14 R CB 0.394 30.690 30.300 -0.007 0.000 0.985 14 R HN 0.375 nan 8.270 nan 0.000 0.489 15 R N -0.729 119.770 120.500 -0.002 0.000 2.350 15 R HA 0.228 4.568 4.340 0.000 0.000 0.199 15 R C 0.187 176.487 176.300 -0.000 0.000 0.876 15 R CA -0.146 55.951 56.100 -0.005 0.000 1.062 15 R CB 0.426 30.723 30.300 -0.005 0.000 1.263 15 R HN 0.024 nan 8.270 nan 0.000 0.641 16 L N 3.962 125.188 121.223 0.006 0.000 2.453 16 L HA 0.169 4.509 4.340 0.000 0.000 0.272 16 L C -2.098 174.785 176.870 0.022 0.000 1.182 16 L CA -1.813 53.033 54.840 0.011 0.000 0.858 16 L CB 0.085 42.152 42.059 0.012 0.000 1.120 16 L HN -0.225 nan 8.230 nan 0.000 0.474 17 P HA 0.014 nan 4.420 nan 0.000 0.262 17 P C -1.929 175.417 177.300 0.077 0.000 1.199 17 P CA -0.923 62.202 63.100 0.040 0.000 0.763 17 P CB 0.110 31.830 31.700 0.034 0.000 0.790 18 P HA -0.167 nan 4.420 nan 0.000 0.225 18 P C 1.073 178.557 177.300 0.307 0.000 1.148 18 P CA 1.232 64.469 63.100 0.229 0.000 0.779 18 P CB 0.197 32.036 31.700 0.233 0.000 0.780 19 Q N -0.063 119.872 119.800 0.225 0.000 2.234 19 Q HA -0.148 4.192 4.340 0.000 0.000 0.206 19 Q C 1.166 177.161 176.000 -0.008 0.000 0.980 19 Q CA 1.422 57.286 55.803 0.101 0.000 0.869 19 Q CB -0.627 28.164 28.738 0.088 0.000 0.912 19 Q HN 0.386 nan 8.270 nan 0.000 0.436 20 Q N -0.849 118.963 119.800 0.020 0.000 2.302 20 Q HA 0.284 4.624 4.340 0.000 0.000 0.332 20 Q C 0.591 176.593 176.000 0.003 0.000 0.913 20 Q CA -0.097 55.701 55.803 -0.008 0.000 1.098 20 Q CB 0.399 29.136 28.738 -0.002 0.000 1.236 20 Q HN 0.292 nan 8.270 nan 0.000 0.436 21 I N 0.254 120.835 120.570 0.019 0.000 2.127 21 I HA -0.352 3.818 4.170 0.000 0.000 0.241 21 I C 2.331 178.451 176.117 0.004 0.000 1.075 21 I CA 1.624 62.946 61.300 0.037 0.000 1.334 21 I CB 0.044 38.099 38.000 0.092 0.000 1.040 21 I HN 0.517 nan 8.210 nan 0.000 0.405 22 E N 1.201 121.386 120.200 -0.026 0.000 2.051 22 E HA -0.295 4.056 4.350 0.000 0.000 0.192 22 E C 2.268 178.855 176.600 -0.022 0.000 0.991 22 E CA 1.427 57.810 56.400 -0.029 0.000 0.799 22 E CB -0.018 29.650 29.700 -0.054 0.000 0.748 22 E HN 0.263 nan 8.360 nan 0.000 0.449 23 K N -0.060 120.325 120.400 -0.025 0.000 2.155 23 K HA -0.109 4.211 4.320 0.000 0.000 0.203 23 K C 1.731 178.324 176.600 -0.011 0.000 1.052 23 K CA 1.007 57.282 56.287 -0.019 0.000 0.948 23 K CB 0.067 32.554 32.500 -0.022 0.000 0.728 23 K HN 0.089 nan 8.250 nan 0.000 0.448 24 N N 1.220 119.916 118.700 -0.006 0.000 2.171 24 N HA -0.143 4.597 4.740 0.000 0.000 0.184 24 N C 1.651 177.160 175.510 -0.002 0.000 1.021 24 N CA 0.619 53.668 53.050 -0.001 0.000 0.854 24 N CB -0.267 38.223 38.487 0.006 0.000 0.994 24 N HN 0.099 nan 8.380 nan 0.000 0.426 25 L N 0.753 121.975 121.223 -0.002 0.000 2.046 25 L HA -0.041 4.299 4.340 0.000 0.000 0.208 25 L C 2.283 179.148 176.870 -0.009 0.000 1.077 25 L CA 1.467 56.305 54.840 -0.004 0.000 0.747 25 L CB -1.140 40.918 42.059 -0.003 0.000 0.896 25 L HN 0.043 nan 8.230 nan 0.000 0.432 26 S N -0.676 115.019 115.700 -0.010 0.000 2.365 26 S HA -0.242 4.228 4.470 0.000 0.000 0.225 26 S C 1.681 176.275 174.600 -0.011 0.000 1.039 26 S CA 1.855 60.048 58.200 -0.011 0.000 1.033 26 S CB -0.395 62.797 63.200 -0.012 0.000 0.887 26 S HN 0.619 nan 8.310 nan 0.000 0.447 27 D N 0.690 121.085 120.400 -0.009 0.000 2.097 27 D HA -0.043 4.597 4.640 0.000 0.000 0.197 27 D C 1.890 178.185 176.300 -0.008 0.000 0.984 27 D CA 0.748 54.743 54.000 -0.008 0.000 0.826 27 D CB -0.660 40.136 40.800 -0.007 0.000 0.973 27 D HN 0.305 nan 8.370 nan 0.000 0.460 28 L N 0.730 121.948 121.223 -0.007 0.000 2.081 28 L HA -0.130 4.210 4.340 0.000 0.000 0.212 28 L C 2.051 178.916 176.870 -0.010 0.000 1.080 28 L CA 1.285 56.121 54.840 -0.007 0.000 0.754 28 L CB -0.413 41.643 42.059 -0.005 0.000 0.893 28 L HN 0.033 nan 8.230 nan 0.000 0.433 29 I N -0.787 119.775 120.570 -0.012 0.000 2.202 29 I HA -0.278 3.892 4.170 0.000 0.000 0.242 29 I C 2.048 178.157 176.117 -0.014 0.000 1.091 29 I CA 1.364 62.654 61.300 -0.015 0.000 1.368 29 I CB -0.436 37.553 38.000 -0.019 0.000 1.058 29 I HN 0.234 nan 8.210 nan 0.000 0.410 30 D N 0.503 120.895 120.400 -0.013 0.000 2.158 30 D HA -0.208 4.432 4.640 0.000 0.000 0.197 30 D C 1.970 178.264 176.300 -0.011 0.000 0.995 30 D CA 1.212 55.205 54.000 -0.012 0.000 0.846 30 D CB -0.271 40.523 40.800 -0.011 0.000 0.941 30 D HN 0.170 nan 8.370 nan 0.000 0.456 31 L N -0.149 121.068 121.223 -0.010 0.000 2.093 31 L HA -0.051 4.289 4.340 0.000 0.000 0.208 31 L C 0.618 177.483 176.870 -0.009 0.000 1.085 31 L CA 1.148 55.983 54.840 -0.008 0.000 0.755 31 L CB 0.391 42.445 42.059 -0.007 0.000 0.904 31 L HN -0.180 nan 8.230 nan 0.000 0.435 32 V N 0.141 120.049 119.914 -0.010 0.000 2.462 32 V HA 0.257 4.377 4.120 0.000 0.000 0.257 32 V C -1.792 174.294 176.094 -0.013 0.000 0.944 32 V CA -0.715 61.579 62.300 -0.011 0.000 0.903 32 V CB 0.684 32.501 31.823 -0.009 0.000 1.128 32 V HN 0.076 nan 8.190 nan 0.000 0.486 33 P HA -0.138 nan 4.420 nan 0.000 0.219 33 P C 1.864 179.152 177.300 -0.019 0.000 1.146 33 P CA 1.663 64.753 63.100 -0.017 0.000 0.808 33 P CB 0.219 31.909 31.700 -0.017 0.000 0.779 34 S N -0.683 115.007 115.700 -0.017 0.000 2.399 34 S HA -0.109 4.362 4.470 0.000 0.000 0.231 34 S C 1.791 176.380 174.600 -0.019 0.000 1.022 34 S CA 0.978 59.168 58.200 -0.017 0.000 0.983 34 S CB -1.548 61.644 63.200 -0.014 0.000 0.803 34 S HN 0.131 nan 8.310 nan 0.000 0.480 35 L N 0.926 122.139 121.223 -0.018 0.000 2.552 35 L HA 0.042 4.382 4.340 0.000 0.000 0.227 35 L C 2.724 179.580 176.870 -0.025 0.000 1.146 35 L CA 0.134 54.964 54.840 -0.018 0.000 0.858 35 L CB -0.706 41.344 42.059 -0.014 0.000 0.969 35 L HN 0.574 nan 8.230 nan 0.000 0.451 36 C N 1.327 120.610 119.300 -0.028 0.000 2.458 36 C HA -0.306 4.154 4.460 0.000 0.000 0.284 36 C C 2.854 177.817 174.990 -0.046 0.000 1.191 36 C CA 2.097 61.094 59.018 -0.035 0.000 1.781 36 C CB -0.719 26.999 27.740 -0.037 0.000 1.996 36 C HN 0.787 nan 8.230 nan 0.000 0.431 37 E N 0.239 120.408 120.200 -0.051 0.000 2.164 37 E HA -0.338 4.012 4.350 0.000 0.000 0.206 37 E C 1.563 178.125 176.600 -0.064 0.000 1.032 37 E CA 2.635 58.997 56.400 -0.064 0.000 0.832 37 E CB -0.508 29.158 29.700 -0.057 0.000 0.742 37 E HN 0.719 nan 8.360 nan 0.000 0.460 38 D N 0.003 120.376 120.400 -0.045 0.000 2.103 38 D HA -0.075 4.565 4.640 0.000 0.000 0.199 38 D C 2.140 178.417 176.300 -0.039 0.000 0.978 38 D CA 1.058 55.037 54.000 -0.036 0.000 0.829 38 D CB -0.235 40.553 40.800 -0.020 0.000 0.981 38 D HN 0.257 nan 8.370 nan 0.000 0.464 39 L N 0.408 121.610 121.223 -0.035 0.000 1.989 39 L HA -0.172 4.168 4.340 0.000 0.000 0.211 39 L C 2.589 179.431 176.870 -0.048 0.000 1.071 39 L CA 0.791 55.612 54.840 -0.031 0.000 0.749 39 L CB -0.507 41.537 42.059 -0.024 0.000 0.890 39 L HN 0.079 nan 8.230 nan 0.000 0.431 40 L N -0.188 120.996 121.223 -0.064 0.000 2.197 40 L HA -0.262 4.078 4.340 0.000 0.000 0.215 40 L C 2.645 179.430 176.870 -0.143 0.000 1.095 40 L CA 1.741 56.527 54.840 -0.090 0.000 0.764 40 L CB -0.543 41.455 42.059 -0.101 0.000 0.897 40 L HN 0.477 nan 8.230 nan 0.000 0.436 41 S N -2.481 113.130 115.700 -0.148 0.000 2.503 41 S HA -0.010 4.461 4.470 0.000 0.000 0.215 41 S C 1.634 176.174 174.600 -0.101 0.000 1.003 41 S CA 0.321 58.390 58.200 -0.218 0.000 0.910 41 S CB 0.260 63.339 63.200 -0.202 0.000 0.790 41 S HN 0.431 nan 8.310 nan 0.000 0.514 42 S N 0.085 115.760 115.700 -0.042 0.000 2.603 42 S HA 0.418 4.888 4.470 0.000 0.000 0.232 42 S C -0.012 174.594 174.600 0.011 0.000 1.016 42 S CA -0.368 57.837 58.200 0.008 0.000 0.976 42 S CB 0.319 63.528 63.200 0.015 0.000 0.921 42 S HN 0.225 nan 8.310 nan 0.000 0.516 43 V N 3.206 123.117 119.914 -0.005 0.000 2.384 43 V HA 0.415 4.535 4.120 0.000 0.000 0.287 43 V C -0.697 175.406 176.094 0.015 0.000 1.020 43 V CA -0.892 61.412 62.300 0.007 0.000 0.850 43 V CB 1.345 33.169 31.823 0.002 0.000 0.987 43 V HN 0.297 nan 8.190 nan 0.000 0.436 44 D N 4.027 124.446 120.400 0.033 0.000 2.345 44 D HA 0.396 5.036 4.640 0.000 0.000 0.247 44 D C -0.157 176.180 176.300 0.062 0.000 1.108 44 D CA 0.121 54.149 54.000 0.047 0.000 0.894 44 D CB 1.510 42.338 40.800 0.046 0.000 1.203 44 D HN 0.557 nan 8.370 nan 0.000 0.430 45 Q N 1.173 121.012 119.800 0.065 0.000 2.397 45 Q HA 0.371 4.711 4.340 0.000 0.000 0.275 45 Q C -2.472 173.579 176.000 0.084 0.000 1.090 45 Q CA -1.925 53.918 55.803 0.067 0.000 0.809 45 Q CB 2.438 31.192 28.738 0.027 0.000 1.362 45 Q HN 0.075 nan 8.270 nan 0.000 0.431 46 P HA -0.074 nan 4.420 nan 0.000 0.260 46 P C -0.868 176.444 177.300 0.020 0.000 1.172 46 P CA 0.536 63.678 63.100 0.069 0.000 0.760 46 P CB 0.321 31.936 31.700 -0.142 0.000 0.773 47 L N 3.692 124.946 121.223 0.051 0.000 2.410 47 L HA 0.175 4.515 4.340 0.000 0.000 0.273 47 L C 1.085 177.938 176.870 -0.028 0.000 1.152 47 L CA 0.071 54.923 54.840 0.020 0.000 0.855 47 L CB 0.051 42.141 42.059 0.051 0.000 1.129 47 L HN 0.275 nan 8.230 nan 0.000 0.463 48 K N 3.426 123.780 120.400 -0.077 0.000 2.098 48 K HA 0.600 4.920 4.320 0.000 0.000 0.258 48 K C -0.748 175.762 176.600 -0.150 0.000 0.973 48 K CA -0.586 55.629 56.287 -0.121 0.000 0.898 48 K CB 1.778 34.177 32.500 -0.168 0.000 1.057 48 K HN 0.403 nan 8.250 nan 0.000 0.447 49 I N 2.065 122.548 120.570 -0.145 0.000 2.354 49 I HA 0.317 4.488 4.170 0.000 0.000 0.292 49 I C -0.218 175.747 176.117 -0.253 0.000 0.989 49 I CA -0.376 60.826 61.300 -0.163 0.000 1.188 49 I CB 1.710 39.663 38.000 -0.079 0.000 1.342 49 I HN 0.640 nan 8.210 nan 0.000 0.457 50 A N 5.783 128.332 122.820 -0.451 0.000 2.313 50 A HA 0.890 5.210 4.320 0.000 0.000 0.323 50 A C -0.630 176.707 177.584 -0.411 0.000 1.133 50 A CA -0.664 51.062 52.037 -0.519 0.000 0.847 50 A CB 1.445 19.963 19.000 -0.803 0.000 1.308 50 A HN 0.636 nan 8.150 nan 0.000 0.475 51 R N 0.945 121.370 120.500 -0.125 0.000 2.388 51 R HA 0.348 4.688 4.340 0.000 0.000 0.314 51 R C -1.423 175.071 176.300 0.322 0.000 0.959 51 R CA -0.449 55.716 56.100 0.108 0.000 0.851 51 R CB 0.832 31.167 30.300 0.058 0.000 1.168 51 R HN 0.687 nan 8.270 nan 0.000 0.472 52 D N 3.673 124.378 120.400 0.510 0.000 2.359 52 D HA 0.048 4.688 4.640 0.000 0.000 0.250 52 D C 0.059 176.476 176.300 0.195 0.000 1.264 52 D CA 0.252 54.481 54.000 0.382 0.000 0.911 52 D CB 0.895 41.886 40.800 0.318 0.000 1.056 52 D HN 0.582 nan 8.370 nan 0.000 0.499 53 K N 2.181 122.672 120.400 0.151 0.000 2.283 53 K HA -0.056 4.265 4.320 0.000 0.000 0.202 53 K C 1.746 178.386 176.600 0.067 0.000 1.048 53 K CA 0.603 56.946 56.287 0.093 0.000 0.948 53 K CB 0.355 32.903 32.500 0.081 0.000 0.742 53 K HN 0.318 nan 8.250 nan 0.000 0.458 54 V N 0.791 120.748 119.914 0.073 0.000 2.255 54 V HA -0.180 3.940 4.120 0.000 0.000 0.243 54 V C 2.166 178.282 176.094 0.036 0.000 1.038 54 V CA 1.840 64.172 62.300 0.052 0.000 1.008 54 V CB -0.494 31.361 31.823 0.054 0.000 0.645 54 V HN 0.236 nan 8.190 nan 0.000 0.449 55 V N -1.275 118.662 119.914 0.038 0.000 3.649 55 V HA 0.531 4.651 4.120 0.000 0.000 0.275 55 V C 1.440 177.504 176.094 -0.050 0.000 1.281 55 V CA 0.604 62.900 62.300 -0.008 0.000 1.143 55 V CB -0.609 31.206 31.823 -0.014 0.000 0.892 55 V HN 0.919 nan 8.190 nan 0.000 0.441 56 G N 0.608 109.400 108.800 -0.013 0.000 2.221 56 G HA2 -0.259 3.701 3.960 0.000 0.000 0.265 56 G HA3 -0.259 3.701 3.960 0.000 0.000 0.265 56 G C -0.053 174.811 174.900 -0.059 0.000 1.041 56 G CA 0.695 45.782 45.100 -0.021 0.000 0.807 56 G HN 0.692 nan 8.290 nan 0.000 0.502 57 K N -0.076 120.285 120.400 -0.064 0.000 2.375 57 K HA 0.431 4.751 4.320 0.000 0.000 0.249 57 K C -0.854 175.830 176.600 0.139 0.000 0.942 57 K CA -1.154 55.056 56.287 -0.129 0.000 0.806 57 K CB 1.605 33.732 32.500 -0.621 0.000 1.227 57 K HN 0.049 nan 8.250 nan 0.000 0.430 58 D N 1.744 122.244 120.400 0.166 0.000 2.341 58 D HA 0.163 4.803 4.640 0.000 0.000 0.245 58 D C -0.592 176.039 176.300 0.552 0.000 1.106 58 D CA 0.446 54.603 54.000 0.262 0.000 0.905 58 D CB 0.602 41.480 40.800 0.129 0.000 1.202 58 D HN 0.362 nan 8.370 nan 0.000 0.426 59 Y N -1.443 119.018 120.300 0.268 0.000 2.581 59 Y HA 0.606 5.156 4.550 0.000 0.000 0.345 59 Y C -1.109 174.871 175.900 0.133 0.000 1.036 59 Y CA -1.328 56.913 58.100 0.236 0.000 1.042 59 Y CB 0.913 39.496 38.460 0.205 0.000 1.289 59 Y HN 0.108 nan 8.280 nan 0.000 0.471 60 L N 3.191 124.536 121.223 0.203 0.000 2.379 60 L HA 0.529 4.869 4.340 0.000 0.000 0.269 60 L C -0.656 176.289 176.870 0.126 0.000 1.084 60 L CA -0.982 53.911 54.840 0.088 0.000 0.802 60 L CB 1.447 43.572 42.059 0.110 0.000 1.175 60 L HN 0.596 nan 8.230 nan 0.000 0.448 61 L N 2.516 123.711 121.223 -0.046 0.000 2.325 61 L HA 0.583 4.923 4.340 0.000 0.000 0.281 61 L C -0.335 176.535 176.870 0.000 0.000 1.004 61 L CA -0.571 54.181 54.840 -0.146 0.000 0.823 61 L CB 1.491 43.173 42.059 -0.628 0.000 1.236 61 L HN 0.793 nan 8.230 nan 0.000 0.415 62 C N -0.842 118.538 119.300 0.133 0.000 3.308 62 C HA 0.461 4.921 4.460 0.000 0.000 0.360 62 C C 1.309 176.370 174.990 0.118 0.000 1.695 62 C CA -0.585 58.515 59.018 0.136 0.000 1.366 62 C CB 1.766 29.623 27.740 0.194 0.000 2.121 62 C HN 0.836 nan 8.230 nan 0.000 0.442 63 D N -0.948 119.408 120.400 -0.074 0.000 2.178 63 D HA -0.063 4.578 4.640 0.000 0.000 0.201 63 D C 1.353 177.460 176.300 -0.322 0.000 0.980 63 D CA 1.652 55.502 54.000 -0.250 0.000 0.842 63 D CB -0.224 40.311 40.800 -0.442 0.000 0.948 63 D HN 0.688 nan 8.370 nan 0.000 0.472 64 Y N 0.075 120.293 120.300 -0.135 0.000 2.616 64 Y HA 0.043 4.593 4.550 0.000 0.000 0.296 64 Y C 1.470 177.193 175.900 -0.295 0.000 1.154 64 Y CA 0.704 58.629 58.100 -0.291 0.000 1.325 64 Y CB -0.280 38.024 38.460 -0.259 0.000 1.007 64 Y HN 0.138 nan 8.280 nan 0.000 0.542 65 N N -0.224 118.367 118.700 -0.181 0.000 2.197 65 N HA 0.051 4.791 4.740 0.000 0.000 0.228 65 N C 0.015 175.441 175.510 -0.140 0.000 1.212 65 N CA -0.173 52.656 53.050 -0.367 0.000 0.883 65 N CB 0.190 38.019 38.487 -1.097 0.000 1.107 65 N HN 0.183 nan 8.380 nan 0.000 0.519 66 R N 0.550 120.961 120.500 -0.148 0.000 2.404 66 R HA 0.270 4.610 4.340 0.000 0.000 0.291 66 R C -1.518 174.677 176.300 -0.175 0.000 1.025 66 R CA -0.257 55.629 56.100 -0.358 0.000 0.991 66 R CB 0.768 30.780 30.300 -0.480 0.000 1.053 66 R HN -0.076 nan 8.270 nan 0.000 0.479 67 D N 2.486 122.794 120.400 -0.153 0.000 2.736 67 D HA 0.352 4.992 4.640 0.000 0.000 0.243 67 D C 0.390 176.526 176.300 -0.273 0.000 1.304 67 D CA 0.891 54.758 54.000 -0.221 0.000 0.934 67 D CB 1.600 42.199 40.800 -0.335 0.000 1.382 67 D HN 0.768 nan 8.370 nan 0.000 0.571 68 G N 4.471 113.136 108.800 -0.225 0.000 2.557 68 G HA2 -0.290 3.671 3.960 0.000 0.000 0.292 68 G HA3 -0.290 3.671 3.960 0.000 0.000 0.292 68 G C 0.293 175.076 174.900 -0.194 0.000 1.162 68 G CA 0.432 45.420 45.100 -0.186 0.000 0.964 68 G HN 0.536 nan 8.290 nan 0.000 0.541 69 D N 1.315 121.614 120.400 -0.167 0.000 2.571 69 D HA 0.515 5.155 4.640 0.000 0.000 0.239 69 D C 0.210 176.429 176.300 -0.135 0.000 1.267 69 D CA 0.489 54.403 54.000 -0.143 0.000 0.823 69 D CB 0.765 41.532 40.800 -0.055 0.000 1.056 69 D HN 0.337 nan 8.370 nan 0.000 0.494 70 S N -0.269 115.314 115.700 -0.195 0.000 2.607 70 S HA 0.609 5.079 4.470 0.000 0.000 0.303 70 S C -0.879 173.657 174.600 -0.107 0.000 1.086 70 S CA -0.549 57.644 58.200 -0.013 0.000 0.995 70 S CB 1.595 64.858 63.200 0.106 0.000 1.084 70 S HN 0.020 nan 8.310 nan 0.000 0.507 71 Y N 0.536 120.994 120.300 0.264 0.000 2.446 71 Y HA 0.527 5.077 4.550 0.000 0.000 0.345 71 Y C 0.291 176.102 175.900 -0.150 0.000 0.984 71 Y CA -0.880 57.293 58.100 0.123 0.000 1.058 71 Y CB 1.327 39.875 38.460 0.147 0.000 1.220 71 Y HN 0.470 nan 8.280 nan 0.000 0.455 72 R N 1.708 121.965 120.500 -0.405 0.000 2.207 72 R HA 0.377 4.717 4.340 0.000 0.000 0.334 72 R C -0.329 175.717 176.300 -0.423 0.000 1.013 72 R CA -0.304 55.358 56.100 -0.729 0.000 0.858 72 R CB 0.821 30.534 30.300 -0.979 0.000 1.094 72 R HN 0.713 nan 8.270 nan 0.000 0.457 73 S N 5.556 120.905 115.700 -0.586 0.000 2.505 73 S HA 0.197 4.667 4.470 0.000 0.000 0.276 73 S C -1.434 172.918 174.600 -0.414 0.000 1.274 73 S CA -1.438 56.212 58.200 -0.916 0.000 1.053 73 S CB 1.137 63.784 63.200 -0.921 0.000 0.919 73 S HN 0.601 nan 8.310 nan 0.000 0.490 74 P HA 0.033 nan 4.420 nan 0.000 0.233 74 P C 0.518 177.553 177.300 -0.442 0.000 1.167 74 P CA 0.689 63.548 63.100 -0.400 0.000 0.770 74 P CB -0.025 31.251 31.700 -0.706 0.000 0.837 75 W N 1.508 122.751 121.300 -0.095 0.000 2.501 75 W HA -0.042 4.618 4.660 0.000 0.000 0.309 75 W C 2.567 179.050 176.519 -0.061 0.000 1.165 75 W CA 1.221 58.530 57.345 -0.060 0.000 1.381 75 W CB -1.064 28.371 29.460 -0.042 0.000 1.142 75 W HN -0.037 nan 8.180 nan 0.000 0.509 76 S N -0.268 115.498 115.700 0.111 0.000 2.556 76 S HA 0.084 4.554 4.470 0.000 0.000 0.216 76 S C 0.749 175.346 174.600 -0.004 0.000 0.970 76 S CA 0.390 58.622 58.200 0.053 0.000 0.912 76 S CB -0.464 62.763 63.200 0.045 0.000 0.790 76 S HN 0.351 nan 8.310 nan 0.000 0.504 77 N N 0.993 119.659 118.700 -0.057 0.000 2.725 77 N HA -0.176 4.565 4.740 0.000 0.000 0.249 77 N C -0.708 174.756 175.510 -0.077 0.000 1.103 77 N CA 0.985 53.991 53.050 -0.075 0.000 0.707 77 N CB -1.462 37.010 38.487 -0.025 0.000 1.043 77 N HN 0.694 nan 8.380 nan 0.000 0.553 78 K N -0.673 119.662 120.400 -0.107 0.000 2.350 78 K HA 0.472 4.793 4.320 0.000 0.000 0.241 78 K C -0.792 175.731 176.600 -0.128 0.000 0.994 78 K CA -0.630 55.628 56.287 -0.048 0.000 0.839 78 K CB 0.990 33.500 32.500 0.018 0.000 1.244 78 K HN 0.042 nan 8.250 nan 0.000 0.443 79 Y N 0.350 120.653 120.300 0.004 0.000 2.320 79 Y HA 0.283 4.833 4.550 0.000 0.000 0.324 79 Y C -0.416 175.520 175.900 0.060 0.000 1.190 79 Y CA 0.136 58.249 58.100 0.021 0.000 1.215 79 Y CB 1.502 39.959 38.460 -0.004 0.000 1.221 79 Y HN 0.506 nan 8.280 nan 0.000 0.486 80 D N 3.906 124.470 120.400 0.273 0.000 2.936 80 D HA 0.326 4.966 4.640 0.000 0.000 0.238 80 D C -2.849 173.603 176.300 0.254 0.000 1.248 80 D CA -1.978 52.164 54.000 0.237 0.000 0.903 80 D CB 1.897 42.842 40.800 0.243 0.000 1.544 80 D HN 0.045 nan 8.370 nan 0.000 0.543 81 P HA 0.226 nan 4.420 nan 0.000 0.270 81 P C -2.580 174.791 177.300 0.118 0.000 1.223 81 P CA -1.200 61.974 63.100 0.124 0.000 0.785 81 P CB -0.291 31.458 31.700 0.082 0.000 0.923 82 P HA 0.108 nan 4.420 nan 0.000 0.266 82 P C -0.540 176.788 177.300 0.046 0.000 1.193 82 P CA 0.439 63.593 63.100 0.090 0.000 0.770 82 P CB 0.222 31.959 31.700 0.062 0.000 0.836 83 L N 1.928 123.169 121.223 0.030 0.000 2.381 83 L HA 0.316 4.656 4.340 0.000 0.000 0.268 83 L C 1.300 178.126 176.870 -0.074 0.000 0.997 83 L CA -0.605 54.186 54.840 -0.081 0.000 0.818 83 L CB 1.723 43.613 42.059 -0.281 0.000 1.310 83 L HN 0.257 nan 8.230 nan 0.000 0.416 84 E N 1.800 121.949 120.200 -0.085 0.000 2.000 84 E HA -0.177 4.173 4.350 0.000 0.000 0.199 84 E C -0.261 176.296 176.600 -0.072 0.000 1.011 84 E CA 1.860 58.222 56.400 -0.062 0.000 0.836 84 E CB 0.083 29.747 29.700 -0.060 0.000 0.778 84 E HN 0.566 nan 8.360 nan 0.000 0.462 85 D N -0.117 120.219 120.400 -0.106 0.000 2.408 85 D HA 0.384 5.024 4.640 0.000 0.000 0.261 85 D C -0.818 175.381 176.300 -0.169 0.000 1.190 85 D CA -0.164 53.777 54.000 -0.098 0.000 0.910 85 D CB 0.764 41.523 40.800 -0.067 0.000 1.097 85 D HN 0.285 nan 8.370 nan 0.000 0.522 86 G N 1.367 110.034 108.800 -0.222 0.000 2.410 86 G HA2 0.574 4.534 3.960 0.000 0.000 0.330 86 G HA3 0.574 4.534 3.960 0.000 0.000 0.330 86 G C -0.208 174.636 174.900 -0.093 0.000 1.142 86 G CA -0.758 44.102 45.100 -0.400 0.000 0.902 86 G HN 0.590 nan 8.290 nan 0.000 0.491 87 A N 2.485 125.277 122.820 -0.047 0.000 2.515 87 A HA 0.510 4.831 4.320 0.000 0.000 0.263 87 A C 0.560 178.249 177.584 0.175 0.000 1.096 87 A CA 0.261 52.336 52.037 0.063 0.000 0.769 87 A CB -0.153 18.866 19.000 0.031 0.000 1.040 87 A HN 0.541 nan 8.150 nan 0.000 0.505 88 M N 2.430 122.109 119.600 0.132 0.000 2.762 88 M HA 0.505 4.985 4.480 0.000 0.000 0.306 88 M C -2.461 173.903 176.300 0.107 0.000 1.223 88 M CA -1.932 53.445 55.300 0.128 0.000 0.896 88 M CB 0.960 33.623 32.600 0.105 0.000 1.684 88 M HN 0.374 nan 8.290 nan 0.000 0.491 89 P HA 0.343 nan 4.420 nan 0.000 0.293 89 P C -0.913 176.413 177.300 0.043 0.000 1.291 89 P CA -0.600 62.547 63.100 0.080 0.000 0.867 89 P CB 0.685 32.428 31.700 0.072 0.000 1.074 90 S N 0.926 116.644 115.700 0.030 0.000 2.573 90 S HA 0.093 4.563 4.470 0.000 0.000 0.297 90 S C 1.478 176.075 174.600 -0.005 0.000 1.280 90 S CA 0.035 58.241 58.200 0.010 0.000 1.061 90 S CB 0.196 63.395 63.200 -0.001 0.000 0.812 90 S HN 0.576 nan 8.310 nan 0.000 0.500 91 A N 3.389 126.207 122.820 -0.002 0.000 1.997 91 A HA -0.207 4.113 4.320 0.000 0.000 0.221 91 A C 2.292 179.864 177.584 -0.021 0.000 1.172 91 A CA 1.730 53.763 52.037 -0.006 0.000 0.645 91 A CB -0.787 18.213 19.000 -0.000 0.000 0.813 91 A HN 0.926 nan 8.150 nan 0.000 0.454 92 R N -0.729 119.753 120.500 -0.030 0.000 2.080 92 R HA -0.165 4.176 4.340 0.000 0.000 0.236 92 R C 2.052 178.301 176.300 -0.084 0.000 1.137 92 R CA 2.029 58.100 56.100 -0.049 0.000 0.943 92 R CB -0.585 29.686 30.300 -0.049 0.000 0.846 92 R HN 0.460 nan 8.270 nan 0.000 0.431 93 L N 1.292 122.453 121.223 -0.103 0.000 2.072 93 L HA -0.099 4.242 4.340 0.000 0.000 0.205 93 L C 2.650 179.453 176.870 -0.111 0.000 1.079 93 L CA 1.752 56.493 54.840 -0.164 0.000 0.752 93 L CB -0.667 41.300 42.059 -0.153 0.000 0.906 93 L HN 0.105 nan 8.230 nan 0.000 0.436 94 R N 0.359 120.827 120.500 -0.054 0.000 2.133 94 R HA -0.246 4.095 4.340 0.000 0.000 0.247 94 R C 2.315 178.594 176.300 -0.035 0.000 1.151 94 R CA 2.114 58.196 56.100 -0.030 0.000 0.971 94 R CB -0.593 29.701 30.300 -0.009 0.000 0.866 94 R HN 0.421 nan 8.270 nan 0.000 0.447 95 K N -0.497 119.880 120.400 -0.038 0.000 2.097 95 K HA -0.125 4.195 4.320 0.000 0.000 0.205 95 K C 1.918 178.496 176.600 -0.037 0.000 1.050 95 K CA 1.451 57.721 56.287 -0.028 0.000 0.938 95 K CB -0.188 32.298 32.500 -0.023 0.000 0.718 95 K HN 0.246 nan 8.250 nan 0.000 0.442 96 L N 1.699 122.876 121.223 -0.076 0.000 2.109 96 L HA -0.104 4.236 4.340 0.000 0.000 0.207 96 L C 2.240 179.071 176.870 -0.064 0.000 1.086 96 L CA 1.621 56.408 54.840 -0.087 0.000 0.760 96 L CB -0.308 41.631 42.059 -0.200 0.000 0.910 96 L HN 0.240 nan 8.230 nan 0.000 0.437 97 E N -1.008 119.146 120.200 -0.076 0.000 2.038 97 E HA -0.249 4.101 4.350 0.000 0.000 0.195 97 E C 2.247 178.818 176.600 -0.048 0.000 1.000 97 E CA 1.767 58.133 56.400 -0.057 0.000 0.803 97 E CB -0.237 29.436 29.700 -0.045 0.000 0.750 97 E HN 0.319 nan 8.360 nan 0.000 0.448 98 V N 0.995 120.889 119.914 -0.035 0.000 2.469 98 V HA -0.280 3.840 4.120 0.000 0.000 0.251 98 V C 1.873 177.982 176.094 0.025 0.000 1.064 98 V CA 2.256 64.550 62.300 -0.010 0.000 1.066 98 V CB -0.299 31.535 31.823 0.018 0.000 0.667 98 V HN 0.318 nan 8.190 nan 0.000 0.461 99 E N -0.302 119.912 120.200 0.023 0.000 2.046 99 E HA -0.116 4.235 4.350 0.000 0.000 0.190 99 E C 2.295 178.935 176.600 0.067 0.000 0.982 99 E CA 1.177 57.603 56.400 0.043 0.000 0.800 99 E CB -0.386 29.333 29.700 0.032 0.000 0.756 99 E HN 0.643 nan 8.360 nan 0.000 0.449 100 A N 1.577 124.441 122.820 0.074 0.000 1.978 100 A HA -0.223 4.097 4.320 0.000 0.000 0.220 100 A C 1.874 179.576 177.584 0.197 0.000 1.170 100 A CA 1.342 53.477 52.037 0.164 0.000 0.636 100 A CB -0.486 18.598 19.000 0.141 0.000 0.810 100 A HN 0.173 nan 8.150 nan 0.000 0.448 101 N N 0.182 118.916 118.700 0.057 0.000 2.142 101 N HA -0.136 4.604 4.740 0.000 0.000 0.186 101 N C 1.275 176.876 175.510 0.152 0.000 1.023 101 N CA 1.441 54.500 53.050 0.015 0.000 0.852 101 N CB -0.333 38.025 38.487 -0.216 0.000 0.998 101 N HN 0.453 nan 8.380 nan 0.000 0.424 102 N N 1.334 120.126 118.700 0.154 0.000 2.166 102 N HA -0.071 4.669 4.740 0.000 0.000 0.186 102 N C 1.663 177.249 175.510 0.127 0.000 1.019 102 N CA 1.032 54.181 53.050 0.165 0.000 0.856 102 N CB -0.445 38.118 38.487 0.126 0.000 0.993 102 N HN 0.219 nan 8.380 nan 0.000 0.426 103 A N 0.142 123.017 122.820 0.092 0.000 1.855 103 A HA -0.037 4.283 4.320 0.000 0.000 0.215 103 A C 1.877 179.441 177.584 -0.033 0.000 1.191 103 A CA 1.002 53.032 52.037 -0.012 0.000 0.613 103 A CB -0.929 18.012 19.000 -0.098 0.000 0.829 103 A HN 0.224 nan 8.150 nan 0.000 0.442 104 F N -0.093 119.905 119.950 0.080 0.000 2.502 104 F HA -0.035 4.492 4.527 0.000 0.000 0.298 104 F C 1.905 177.829 175.800 0.206 0.000 1.111 104 F CA 1.219 59.291 58.000 0.120 0.000 1.445 104 F CB -0.294 38.708 39.000 0.003 0.000 1.081 104 F HN 0.348 nan 8.300 nan 0.000 0.558 105 D N -0.298 120.286 120.400 0.307 0.000 2.117 105 D HA -0.184 4.456 4.640 0.000 0.000 0.197 105 D C 2.134 178.563 176.300 0.215 0.000 0.987 105 D CA 1.332 55.491 54.000 0.264 0.000 0.829 105 D CB 0.079 41.035 40.800 0.261 0.000 0.961 105 D HN 0.279 nan 8.370 nan 0.000 0.460 106 Q N -1.116 118.786 119.800 0.171 0.000 2.079 106 Q HA -0.185 4.155 4.340 0.000 0.000 0.200 106 Q C 1.924 178.017 176.000 0.154 0.000 0.974 106 Q CA 1.095 56.971 55.803 0.122 0.000 0.840 106 Q CB -0.263 28.518 28.738 0.072 0.000 0.898 106 Q HN 0.496 nan 8.270 nan 0.000 0.430 107 Y N 1.569 121.908 120.300 0.065 0.000 2.114 107 Y HA -0.327 4.223 4.550 0.000 0.000 0.282 107 Y C 2.453 178.530 175.900 0.295 0.000 1.165 107 Y CA 1.869 60.052 58.100 0.138 0.000 1.148 107 Y CB -0.082 38.404 38.460 0.042 0.000 0.972 107 Y HN -0.059 nan 8.280 nan 0.000 0.504 108 R N 0.303 121.050 120.500 0.412 0.000 2.082 108 R HA -0.209 4.131 4.340 0.000 0.000 0.234 108 R C 1.914 178.372 176.300 0.263 0.000 1.136 108 R CA 2.179 58.493 56.100 0.356 0.000 0.935 108 R CB -0.660 29.787 30.300 0.245 0.000 0.842 108 R HN 0.421 nan 8.270 nan 0.000 0.430 109 D N 0.596 121.092 120.400 0.161 0.000 2.149 109 D HA -0.171 4.469 4.640 0.000 0.000 0.198 109 D C 1.993 178.307 176.300 0.023 0.000 0.990 109 D CA 1.038 55.092 54.000 0.090 0.000 0.839 109 D CB -0.094 40.742 40.800 0.061 0.000 0.948 109 D HN 0.280 nan 8.370 nan 0.000 0.460 110 L N -0.998 120.212 121.223 -0.021 0.000 2.141 110 L HA -0.163 4.177 4.340 0.000 0.000 0.209 110 L C 1.807 178.499 176.870 -0.296 0.000 1.094 110 L CA 0.925 55.670 54.840 -0.159 0.000 0.763 110 L CB -0.091 41.856 42.059 -0.186 0.000 0.908 110 L HN 0.073 nan 8.230 nan 0.000 0.437 111 Y N -3.171 116.962 120.300 -0.278 0.000 2.444 111 Y HA 0.118 4.668 4.550 0.000 0.000 0.252 111 Y C 1.375 176.907 175.900 -0.614 0.000 1.091 111 Y CA 0.180 57.990 58.100 -0.483 0.000 1.276 111 Y CB 0.589 38.616 38.460 -0.722 0.000 1.170 111 Y HN -0.025 nan 8.280 nan 0.000 0.517 112 F N -0.875 119.027 119.950 -0.080 0.000 2.789 112 F HA 0.189 4.716 4.527 0.000 0.000 0.320 112 F C 0.491 176.248 175.800 -0.071 0.000 1.079 112 F CA -0.252 57.684 58.000 -0.106 0.000 1.205 112 F CB 0.354 39.297 39.000 -0.094 0.000 1.046 112 F HN -0.263 nan 8.300 nan 0.000 0.586 113 E N 1.187 121.445 120.200 0.097 0.000 2.269 113 E HA -0.077 4.273 4.350 0.000 0.000 0.223 113 E C 0.498 177.138 176.600 0.067 0.000 1.244 113 E CA 0.485 56.911 56.400 0.044 0.000 0.713 113 E CB -1.354 28.343 29.700 -0.006 0.000 1.178 113 E HN 0.660 nan 8.360 nan 0.000 0.370 114 G N -1.726 107.131 108.800 0.097 0.000 2.278 114 G HA2 0.462 4.422 3.960 0.000 0.000 0.265 114 G HA3 0.462 4.422 3.960 0.000 0.000 0.265 114 G C 0.255 175.205 174.900 0.082 0.000 1.329 114 G CA -0.108 45.039 45.100 0.079 0.000 1.017 114 G HN 1.126 nan 8.290 nan 0.000 0.472 115 G N -2.441 106.395 108.800 0.060 0.000 2.741 115 G HA2 0.327 4.287 3.960 0.000 0.000 0.222 115 G HA3 0.327 4.287 3.960 0.000 0.000 0.222 115 G C -0.318 174.605 174.900 0.039 0.000 1.364 115 G CA 0.473 45.593 45.100 0.033 0.000 0.866 115 G HN 1.932 nan 8.290 nan 0.000 0.555 116 V N 0.369 120.302 119.914 0.031 0.000 2.680 116 V HA 0.832 4.952 4.120 0.000 0.000 0.309 116 V C 0.518 176.653 176.094 0.068 0.000 1.052 116 V CA 0.174 62.522 62.300 0.080 0.000 0.908 116 V CB 1.725 33.605 31.823 0.095 0.000 1.001 116 V HN 1.870 nan 8.190 nan 0.000 0.431 117 S N 2.404 118.182 115.700 0.131 0.000 2.568 117 S HA 0.893 5.363 4.470 0.000 0.000 0.293 117 S C -0.772 173.869 174.600 0.068 0.000 1.089 117 S CA -0.594 57.665 58.200 0.098 0.000 0.945 117 S CB 2.160 65.444 63.200 0.140 0.000 1.077 117 S HN 0.654 nan 8.310 nan 0.000 0.485 118 S N 0.771 116.424 115.700 -0.078 0.000 2.536 118 S HA 0.665 5.135 4.470 0.000 0.000 0.271 118 S C -1.428 172.873 174.600 -0.498 0.000 1.134 118 S CA -0.657 57.340 58.200 -0.337 0.000 0.897 118 S CB 1.735 64.751 63.200 -0.306 0.000 1.094 118 S HN 0.781 nan 8.310 nan 0.000 0.473 119 V N 3.452 122.959 119.914 -0.679 0.000 2.487 119 V HA 0.540 4.660 4.120 0.000 0.000 0.298 119 V C -1.763 173.945 176.094 -0.643 0.000 1.028 119 V CA -0.572 61.404 62.300 -0.539 0.000 0.860 119 V CB 1.231 32.871 31.823 -0.305 0.000 0.991 119 V HN 0.872 nan 8.190 nan 0.000 0.427 120 Y N 4.777 125.079 120.300 0.003 0.000 2.350 120 Y HA 0.678 5.229 4.550 0.000 0.000 0.338 120 Y C -0.120 175.891 175.900 0.184 0.000 0.961 120 Y CA -0.865 57.286 58.100 0.085 0.000 1.100 120 Y CB 1.564 40.110 38.460 0.144 0.000 1.179 120 Y HN 0.385 nan 8.280 nan 0.000 0.454 121 L N 3.553 124.950 121.223 0.290 0.000 2.331 121 L HA 0.595 4.935 4.340 0.000 0.000 0.275 121 L C -0.939 176.145 176.870 0.356 0.000 1.022 121 L CA -0.832 54.124 54.840 0.192 0.000 0.812 121 L CB 1.618 43.691 42.059 0.023 0.000 1.257 121 L HN 0.849 nan 8.230 nan 0.000 0.435 122 W N 0.821 122.183 121.300 0.103 0.000 3.083 122 W HA 0.484 5.144 4.660 0.000 0.000 0.333 122 W C -1.209 175.375 176.519 0.109 0.000 1.217 122 W CA -0.886 56.512 57.345 0.088 0.000 1.170 122 W CB 0.608 30.123 29.460 0.092 0.000 1.437 122 W HN 0.241 nan 8.180 nan 0.000 0.557 123 D N 2.668 123.210 120.400 0.235 0.000 2.351 123 D HA 0.276 4.916 4.640 0.000 0.000 0.251 123 D C -0.072 176.317 176.300 0.148 0.000 1.137 123 D CA 0.179 54.255 54.000 0.128 0.000 0.879 123 D CB 1.833 42.695 40.800 0.104 0.000 1.181 123 D HN 0.362 nan 8.370 nan 0.000 0.448 124 L N 1.484 122.746 121.223 0.064 0.000 2.693 124 L HA 0.184 4.524 4.340 0.000 0.000 0.253 124 L C 1.323 178.218 176.870 0.041 0.000 1.155 124 L CA -0.798 54.080 54.840 0.064 0.000 1.026 124 L CB 0.832 42.886 42.059 -0.009 0.000 1.817 124 L HN 0.214 nan 8.230 nan 0.000 0.556 125 D N -1.191 119.232 120.400 0.039 0.000 2.178 125 D HA -0.046 4.594 4.640 0.000 0.000 0.217 125 D C 0.644 176.863 176.300 -0.135 0.000 0.992 125 D CA 1.524 55.518 54.000 -0.010 0.000 0.895 125 D CB 0.050 40.904 40.800 0.091 0.000 1.031 125 D HN 0.352 nan 8.370 nan 0.000 0.453 126 H N -0.440 118.630 119.070 -0.001 0.000 2.540 126 H HA 0.556 5.112 4.556 0.000 0.000 0.264 126 H C 0.585 175.896 175.328 -0.028 0.000 1.427 126 H CA 0.176 56.219 56.048 -0.008 0.000 1.103 126 H CB 0.192 29.945 29.762 -0.014 0.000 1.572 126 H HN 0.263 nan 8.280 nan 0.000 0.511 127 G N -0.242 108.576 108.800 0.029 0.000 2.291 127 G HA2 0.122 4.082 3.960 0.000 0.000 0.249 127 G HA3 0.122 4.082 3.960 0.000 0.000 0.249 127 G C -1.420 173.508 174.900 0.046 0.000 1.340 127 G CA -0.437 44.666 45.100 0.005 0.000 1.017 127 G HN 0.298 nan 8.290 nan 0.000 0.470 128 F N -1.641 118.176 119.950 -0.221 0.000 2.726 128 F HA 0.980 5.507 4.527 0.000 0.000 0.324 128 F C -0.117 175.420 175.800 -0.439 0.000 1.140 128 F CA -0.845 56.972 58.000 -0.305 0.000 0.964 128 F CB 1.324 40.157 39.000 -0.278 0.000 1.399 128 F HN 1.541 nan 8.300 nan 0.000 0.491 129 A N -0.015 122.451 122.820 -0.590 0.000 2.479 129 A HA 0.965 5.285 4.320 0.000 0.000 0.296 129 A C -0.762 176.215 177.584 -1.012 0.000 1.121 129 A CA -0.491 50.963 52.037 -0.972 0.000 0.743 129 A CB 1.371 19.589 19.000 -1.304 0.000 1.323 129 A HN 1.781 nan 8.150 nan 0.000 0.415 130 G N -1.216 107.113 108.800 -0.786 0.000 2.690 130 G HA2 0.629 4.589 3.960 0.000 0.000 0.293 130 G HA3 0.629 4.589 3.960 0.000 0.000 0.293 130 G C -1.880 172.905 174.900 -0.192 0.000 1.399 130 G CA -0.354 44.509 45.100 -0.396 0.000 0.890 130 G HN 1.564 nan 8.290 nan 0.000 0.485 131 V N 1.080 121.019 119.914 0.041 0.000 2.588 131 V HA 0.728 4.848 4.120 0.000 0.000 0.304 131 V C -0.987 175.070 176.094 -0.062 0.000 1.042 131 V CA -0.865 61.451 62.300 0.027 0.000 0.877 131 V CB 1.394 33.291 31.823 0.123 0.000 0.996 131 V HN 0.579 nan 8.190 nan 0.000 0.425 132 I N 7.488 127.983 120.570 -0.125 0.000 2.389 132 I HA 0.491 4.661 4.170 0.000 0.000 0.288 132 I C -0.647 175.432 176.117 -0.064 0.000 0.999 132 I CA -0.224 60.928 61.300 -0.247 0.000 1.129 132 I CB 1.583 39.232 38.000 -0.584 0.000 1.288 132 I HN 0.369 nan 8.210 nan 0.000 0.444 133 L N 7.420 128.607 121.223 -0.060 0.000 2.341 133 L HA 0.677 5.017 4.340 0.000 0.000 0.278 133 L C -0.699 176.186 176.870 0.023 0.000 1.005 133 L CA -0.571 54.278 54.840 0.016 0.000 0.818 133 L CB 1.878 43.973 42.059 0.059 0.000 1.259 133 L HN 0.467 nan 8.230 nan 0.000 0.418 134 I N 3.082 123.678 120.570 0.042 0.000 2.534 134 I HA 0.390 4.560 4.170 0.000 0.000 0.288 134 I C -0.671 175.451 176.117 0.007 0.000 1.077 134 I CA -0.536 60.745 61.300 -0.032 0.000 1.051 134 I CB 2.430 40.329 38.000 -0.169 0.000 1.234 134 I HN 0.523 nan 8.210 nan 0.000 0.425 135 K N 5.674 126.068 120.400 -0.011 0.000 2.463 135 K HA 0.567 4.887 4.320 0.000 0.000 0.255 135 K C -1.247 175.377 176.600 0.039 0.000 0.942 135 K CA -0.725 55.607 56.287 0.074 0.000 0.814 135 K CB 1.744 34.291 32.500 0.078 0.000 1.122 135 K HN 0.461 nan 8.250 nan 0.000 0.425 136 K N 2.577 123.054 120.400 0.128 0.000 2.397 136 K HA 0.603 4.923 4.320 0.000 0.000 0.253 136 K C -1.830 174.891 176.600 0.202 0.000 0.932 136 K CA -0.507 55.859 56.287 0.132 0.000 0.795 136 K CB 2.066 34.659 32.500 0.155 0.000 1.159 136 K HN 0.551 nan 8.250 nan 0.000 0.424 137 A N 2.590 125.500 122.820 0.149 0.000 2.337 137 A HA 0.763 5.083 4.320 0.000 0.000 0.329 137 A C 0.008 177.667 177.584 0.126 0.000 1.146 137 A CA -0.435 51.689 52.037 0.146 0.000 0.800 137 A CB 1.211 20.274 19.000 0.104 0.000 1.220 137 A HN 0.814 nan 8.150 nan 0.000 0.472 138 G N 0.719 109.598 108.800 0.131 0.000 2.537 138 G HA2 0.471 4.431 3.960 0.000 0.000 0.273 138 G HA3 0.471 4.431 3.960 0.000 0.000 0.273 138 G C -0.647 174.299 174.900 0.076 0.000 1.189 138 G CA -0.395 44.767 45.100 0.102 0.000 0.881 138 G HN 0.816 nan 8.290 nan 0.000 0.535 139 D N -0.541 119.894 120.400 0.059 0.000 2.302 139 D HA 0.300 4.940 4.640 0.000 0.000 0.248 139 D C 1.158 177.483 176.300 0.042 0.000 1.094 139 D CA -0.325 53.702 54.000 0.044 0.000 0.897 139 D CB 1.305 42.125 40.800 0.033 0.000 1.200 139 D HN 0.395 nan 8.370 nan 0.000 0.429 140 G N 0.636 109.457 108.800 0.035 0.000 2.848 140 G HA2 -0.129 3.831 3.960 0.000 0.000 0.208 140 G HA3 -0.129 3.831 3.960 0.000 0.000 0.208 140 G C 1.188 176.102 174.900 0.024 0.000 1.152 140 G CA -0.097 45.021 45.100 0.030 0.000 0.789 140 G HN 0.416 nan 8.290 nan 0.000 0.531 141 S N 0.048 115.762 115.700 0.023 0.000 2.368 141 S HA 0.037 4.507 4.470 0.000 0.000 0.224 141 S C 1.260 175.871 174.600 0.018 0.000 1.029 141 S CA 0.765 58.976 58.200 0.018 0.000 0.988 141 S CB 0.085 63.294 63.200 0.015 0.000 0.838 141 S HN 0.441 nan 8.310 nan 0.000 0.462 142 K N 0.953 121.367 120.400 0.023 0.000 2.087 142 K HA 0.294 4.614 4.320 0.000 0.000 0.255 142 K C 0.549 177.166 176.600 0.029 0.000 0.988 142 K CA -0.635 55.666 56.287 0.023 0.000 0.915 142 K CB 0.459 32.973 32.500 0.023 0.000 1.043 142 K HN -0.259 nan 8.250 nan 0.000 0.457 143 K N 1.068 121.484 120.400 0.027 0.000 2.555 143 K HA 0.121 4.441 4.320 0.000 0.000 0.193 143 K C 0.028 176.653 176.600 0.041 0.000 1.032 143 K CA 0.663 56.968 56.287 0.030 0.000 1.004 143 K CB -0.134 32.381 32.500 0.026 0.000 0.804 143 K HN 0.501 nan 8.250 nan 0.000 0.496 144 I N 2.348 122.948 120.570 0.050 0.000 2.410 144 I HA 0.149 4.319 4.170 0.000 0.000 0.286 144 I C -0.060 176.107 176.117 0.083 0.000 1.009 144 I CA -0.855 60.487 61.300 0.069 0.000 1.111 144 I CB 1.645 39.690 38.000 0.075 0.000 1.262 144 I HN -0.311 nan 8.210 nan 0.000 0.443 145 K N 4.744 125.198 120.400 0.091 0.000 2.350 145 K HA 0.512 4.832 4.320 0.000 0.000 0.279 145 K C 0.164 176.851 176.600 0.146 0.000 1.027 145 K CA -0.163 56.185 56.287 0.102 0.000 0.969 145 K CB 1.640 34.192 32.500 0.087 0.000 0.954 145 K HN 0.870 nan 8.250 nan 0.000 0.474 146 G N 0.552 109.449 108.800 0.161 0.000 2.667 146 G HA2 0.519 4.479 3.960 0.000 0.000 0.298 146 G HA3 0.519 4.479 3.960 0.000 0.000 0.298 146 G C -1.565 173.484 174.900 0.248 0.000 1.377 146 G CA -0.406 44.825 45.100 0.218 0.000 0.964 146 G HN 0.633 nan 8.290 nan 0.000 0.493 147 C N 2.048 121.552 119.300 0.341 0.000 2.985 147 C HA 0.882 5.343 4.460 0.000 0.000 0.314 147 C C -1.953 173.326 174.990 0.481 0.000 1.215 147 C CA -0.713 58.542 59.018 0.396 0.000 1.414 147 C CB 1.505 29.470 27.740 0.376 0.000 1.842 147 C HN 0.829 nan 8.230 nan 0.000 0.477 148 W N 5.549 126.985 121.300 0.227 0.000 2.756 148 W HA 0.461 5.121 4.660 0.000 0.000 0.333 148 W C -1.704 174.903 176.519 0.147 0.000 1.025 148 W CA -0.245 57.202 57.345 0.170 0.000 1.246 148 W CB 1.508 31.093 29.460 0.209 0.000 1.358 148 W HN 0.682 nan 8.180 nan 0.000 0.444 149 D N 3.888 124.346 120.400 0.095 0.000 2.308 149 D HA 0.290 4.930 4.640 0.000 0.000 0.242 149 D C -0.749 175.495 176.300 -0.093 0.000 1.059 149 D CA -0.170 53.894 54.000 0.106 0.000 0.830 149 D CB 2.326 43.218 40.800 0.153 0.000 1.161 149 D HN 0.022 nan 8.370 nan 0.000 0.494 150 S N 1.549 117.289 115.700 0.068 0.000 2.449 150 S HA 0.551 5.021 4.470 0.000 0.000 0.310 150 S C 0.040 174.557 174.600 -0.139 0.000 1.096 150 S CA -0.589 57.592 58.200 -0.032 0.000 1.095 150 S CB 0.808 64.161 63.200 0.254 0.000 1.007 150 S HN 0.281 nan 8.310 nan 0.000 0.474 151 I N 4.560 124.955 120.570 -0.292 0.000 2.466 151 I HA 0.298 4.468 4.170 0.000 0.000 0.279 151 I C -0.723 175.215 176.117 -0.299 0.000 1.033 151 I CA -0.504 60.684 61.300 -0.186 0.000 1.123 151 I CB 0.957 38.936 38.000 -0.036 0.000 1.237 151 I HN 0.516 nan 8.210 nan 0.000 0.460 152 H N 5.787 124.848 119.070 -0.015 0.000 2.541 152 H HA 0.462 5.018 4.556 0.000 0.000 0.316 152 H C -0.711 174.570 175.328 -0.079 0.000 1.043 152 H CA -0.615 55.399 56.048 -0.056 0.000 1.232 152 H CB 2.328 32.021 29.762 -0.115 0.000 1.406 152 H HN 0.186 nan 8.280 nan 0.000 0.469 153 V N 4.883 124.823 119.914 0.044 0.000 2.334 153 V HA 0.147 4.267 4.120 0.000 0.000 0.281 153 V C 0.139 176.202 176.094 -0.051 0.000 1.016 153 V CA -0.670 61.616 62.300 -0.024 0.000 0.832 153 V CB 1.953 33.775 31.823 -0.002 0.000 0.999 153 V HN 0.426 nan 8.190 nan 0.000 0.439 154 V N 4.925 124.763 119.914 -0.127 0.000 2.581 154 V HA 0.608 4.728 4.120 0.000 0.000 0.303 154 V C -0.320 175.624 176.094 -0.251 0.000 1.041 154 V CA -0.297 61.915 62.300 -0.147 0.000 0.907 154 V CB 1.991 33.736 31.823 -0.130 0.000 0.994 154 V HN 1.011 nan 8.190 nan 0.000 0.442 155 E N 4.280 124.347 120.200 -0.221 0.000 2.176 155 E HA 0.622 4.972 4.350 0.000 0.000 0.267 155 E C -1.756 174.618 176.600 -0.377 0.000 0.893 155 E CA -0.623 55.595 56.400 -0.304 0.000 0.761 155 E CB 2.057 31.651 29.700 -0.177 0.000 1.133 155 E HN 0.543 nan 8.360 nan 0.000 0.409 156 V N 4.590 124.136 119.914 -0.614 0.000 2.357 156 V HA 0.271 4.391 4.120 0.000 0.000 0.284 156 V C -0.529 175.248 176.094 -0.529 0.000 1.018 156 V CA -0.755 61.087 62.300 -0.763 0.000 0.841 156 V CB 1.282 32.328 31.823 -1.295 0.000 0.991 156 V HN 0.715 nan 8.190 nan 0.000 0.437 157 Q N 3.144 122.721 119.800 -0.371 0.000 2.431 157 Q HA 0.381 4.721 4.340 0.000 0.000 0.249 157 Q C -0.431 175.483 176.000 -0.143 0.000 1.025 157 Q CA -0.229 55.469 55.803 -0.175 0.000 0.835 157 Q CB 1.790 30.489 28.738 -0.065 0.000 1.207 157 Q HN 0.700 nan 8.270 nan 0.000 0.490 158 E N 2.838 122.988 120.200 -0.083 0.000 2.344 158 E HA 0.045 4.395 4.350 0.000 0.000 0.270 158 E C -0.282 176.333 176.600 0.024 0.000 1.021 158 E CA -0.155 56.245 56.400 -0.001 0.000 0.887 158 E CB 0.720 30.465 29.700 0.074 0.000 0.997 158 E HN 0.174 nan 8.360 nan 0.000 0.429 159 K N 1.312 121.723 120.400 0.018 0.000 2.168 159 K HA 0.062 4.382 4.320 0.000 0.000 0.258 159 K C 1.117 177.739 176.600 0.036 0.000 1.010 159 K CA -0.048 56.248 56.287 0.016 0.000 0.929 159 K CB 1.046 33.549 32.500 0.004 0.000 0.998 159 K HN 0.567 nan 8.250 nan 0.000 0.479 160 S N -0.212 115.508 115.700 0.033 0.000 2.442 160 S HA -0.179 4.291 4.470 0.000 0.000 0.236 160 S C 1.838 176.458 174.600 0.034 0.000 1.007 160 S CA 1.481 59.706 58.200 0.042 0.000 0.965 160 S CB -0.402 62.819 63.200 0.035 0.000 0.773 160 S HN 0.641 nan 8.310 nan 0.000 0.504 161 S N 1.463 117.178 115.700 0.025 0.000 2.387 161 S HA 0.390 4.860 4.470 0.000 0.000 0.226 161 S C 1.491 176.106 174.600 0.026 0.000 1.026 161 S CA 0.288 58.501 58.200 0.021 0.000 0.972 161 S CB -1.441 61.769 63.200 0.015 0.000 0.814 161 S HN 1.527 nan 8.310 nan 0.000 0.477 162 G N 1.434 110.255 108.800 0.033 0.000 2.725 162 G HA2 -0.174 3.786 3.960 0.000 0.000 0.220 162 G HA3 -0.174 3.786 3.960 0.000 0.000 0.220 162 G C 0.210 175.123 174.900 0.021 0.000 1.357 162 G CA -0.055 45.066 45.100 0.034 0.000 0.866 162 G HN 0.526 nan 8.290 nan 0.000 0.548 163 R N -2.195 118.309 120.500 0.007 0.000 3.995 163 R HA -0.179 4.161 4.340 0.000 0.000 0.445 163 R C 0.906 177.215 176.300 0.016 0.000 0.997 163 R CA 2.890 58.992 56.100 0.003 0.000 1.513 163 R CB -1.688 28.616 30.300 0.006 0.000 2.145 163 R HN 1.717 nan 8.270 nan 0.000 0.533 164 T N -1.370 113.199 114.554 0.025 0.000 2.956 164 T HA 0.793 5.143 4.350 0.000 0.000 0.312 164 T C -1.861 172.861 174.700 0.036 0.000 1.151 164 T CA 0.056 62.180 62.100 0.040 0.000 1.024 164 T CB 1.860 70.749 68.868 0.035 0.000 1.140 164 T HN 0.399 nan 8.240 nan 0.000 0.473 165 A N 2.905 125.746 122.820 0.034 0.000 2.587 165 A HA 0.727 5.047 4.320 0.000 0.000 0.293 165 A C -1.732 175.758 177.584 -0.156 0.000 1.087 165 A CA -0.662 51.320 52.037 -0.092 0.000 0.692 165 A CB 1.448 20.349 19.000 -0.165 0.000 1.291 165 A HN 0.987 nan 8.150 nan 0.000 0.407 166 H N 0.008 118.865 119.070 -0.354 0.000 2.476 166 H HA 0.665 5.222 4.556 0.000 0.000 0.328 166 H C -1.905 173.176 175.328 -0.412 0.000 1.073 166 H CA -0.249 55.647 56.048 -0.254 0.000 1.229 166 H CB 0.593 30.271 29.762 -0.139 0.000 1.432 166 H HN 0.490 nan 8.280 nan 0.000 0.477 167 Y N 3.511 123.500 120.300 -0.519 0.000 2.335 167 Y HA 0.344 4.894 4.550 0.000 0.000 0.338 167 Y C 0.035 175.658 175.900 -0.462 0.000 0.977 167 Y CA -0.815 57.048 58.100 -0.395 0.000 1.114 167 Y CB 1.417 39.737 38.460 -0.234 0.000 1.182 167 Y HN 0.406 nan 8.280 nan 0.000 0.463 168 K N 3.856 124.147 120.400 -0.182 0.000 2.265 168 K HA 0.516 4.837 4.320 0.000 0.000 0.267 168 K C -1.571 174.992 176.600 -0.061 0.000 0.994 168 K CA -0.909 55.307 56.287 -0.118 0.000 0.860 168 K CB 1.807 34.263 32.500 -0.075 0.000 1.099 168 K HN 0.428 nan 8.250 nan 0.000 0.448 169 L N 2.373 123.575 121.223 -0.035 0.000 2.349 169 L HA 0.388 4.728 4.340 0.000 0.000 0.278 169 L C -1.029 175.851 176.870 0.015 0.000 0.996 169 L CA 0.069 54.901 54.840 -0.013 0.000 0.825 169 L CB 2.068 44.118 42.059 -0.016 0.000 1.243 169 L HN 0.463 nan 8.230 nan 0.000 0.412 170 T N 3.322 117.893 114.554 0.029 0.000 2.809 170 T HA 0.536 4.886 4.350 0.000 0.000 0.296 170 T C -0.531 174.202 174.700 0.055 0.000 1.015 170 T CA -0.356 61.769 62.100 0.042 0.000 0.954 170 T CB 0.902 69.796 68.868 0.044 0.000 0.950 170 T HN 0.593 nan 8.240 nan 0.000 0.450 171 S N 2.473 118.208 115.700 0.060 0.000 2.473 171 S HA 0.698 5.168 4.470 0.000 0.000 0.307 171 S C -0.144 174.428 174.600 -0.046 0.000 1.094 171 S CA -0.707 57.516 58.200 0.039 0.000 1.070 171 S CB 1.485 64.804 63.200 0.199 0.000 1.019 171 S HN 0.645 nan 8.310 nan 0.000 0.480 172 T N 2.390 116.864 114.554 -0.132 0.000 2.848 172 T HA 0.531 4.881 4.350 0.000 0.000 0.285 172 T C -0.735 173.823 174.700 -0.237 0.000 0.995 172 T CA -0.487 61.529 62.100 -0.141 0.000 0.970 172 T CB 1.342 70.157 68.868 -0.087 0.000 0.976 172 T HN 0.324 nan 8.240 nan 0.000 0.441 173 V N 4.468 124.211 119.914 -0.285 0.000 2.417 173 V HA 0.494 4.614 4.120 0.000 0.000 0.291 173 V C -0.252 175.539 176.094 -0.506 0.000 1.024 173 V CA -0.738 61.273 62.300 -0.483 0.000 0.861 173 V CB 1.573 32.990 31.823 -0.676 0.000 0.985 173 V HN 0.857 nan 8.190 nan 0.000 0.436 174 M N 5.748 125.042 119.600 -0.509 0.000 2.149 174 M HA 0.520 5.000 4.480 0.000 0.000 0.342 174 M C -1.226 174.600 176.300 -0.791 0.000 1.068 174 M CA -0.639 54.330 55.300 -0.551 0.000 0.991 174 M CB 1.723 34.215 32.600 -0.179 0.000 1.596 174 M HN 0.435 nan 8.290 nan 0.000 0.439 175 L N 4.633 125.270 121.223 -0.977 0.000 2.325 175 L HA 0.622 4.962 4.340 0.000 0.000 0.281 175 L C -2.123 174.320 176.870 -0.711 0.000 1.004 175 L CA -0.059 54.331 54.840 -0.750 0.000 0.823 175 L CB 1.089 42.640 42.059 -0.847 0.000 1.236 175 L HN 0.630 nan 8.230 nan 0.000 0.415 176 W N 6.549 127.906 121.300 0.095 0.000 2.538 176 W HA 0.732 5.392 4.660 0.000 0.000 0.322 176 W C -1.198 175.416 176.519 0.159 0.000 1.028 176 W CA -0.505 56.920 57.345 0.133 0.000 1.228 176 W CB 1.325 30.839 29.460 0.089 0.000 1.356 176 W HN 0.257 nan 8.180 nan 0.000 0.452 177 L N 3.137 124.587 121.223 0.378 0.000 2.388 177 L HA 0.664 5.005 4.340 0.000 0.000 0.264 177 L C -0.365 176.650 176.870 0.240 0.000 0.998 177 L CA -1.080 53.938 54.840 0.297 0.000 0.817 177 L CB 2.343 44.595 42.059 0.322 0.000 1.338 177 L HN 0.373 nan 8.230 nan 0.000 0.414 178 Q N 1.550 121.461 119.800 0.184 0.000 2.468 178 Q HA 0.508 4.848 4.340 0.000 0.000 0.263 178 Q C -2.001 174.061 176.000 0.104 0.000 0.979 178 Q CA -0.398 55.487 55.803 0.138 0.000 0.932 178 Q CB 2.843 31.659 28.738 0.131 0.000 1.462 178 Q HN 0.820 nan 8.270 nan 0.000 0.403 179 T N 0.291 114.895 114.554 0.083 0.000 2.894 179 T HA 0.500 4.850 4.350 0.000 0.000 0.309 179 T C -0.240 174.489 174.700 0.049 0.000 1.208 179 T CA -0.859 61.279 62.100 0.063 0.000 1.016 179 T CB 1.023 69.927 68.868 0.060 0.000 1.192 179 T HN 0.637 nan 8.240 nan 0.000 0.491 180 N N -0.261 118.463 118.700 0.039 0.000 2.328 180 N HA 0.153 4.893 4.740 0.000 0.000 0.247 180 N C -0.551 174.976 175.510 0.027 0.000 1.165 180 N CA -0.611 52.458 53.050 0.031 0.000 0.873 180 N CB 0.464 38.966 38.487 0.025 0.000 1.125 180 N HN 0.390 nan 8.380 nan 0.000 0.513 181 K N 1.153 121.570 120.400 0.029 0.000 2.466 181 K HA -0.074 4.246 4.320 0.000 0.000 0.278 181 K C 1.541 178.154 176.600 0.022 0.000 1.048 181 K CA 0.330 56.632 56.287 0.025 0.000 1.088 181 K CB 0.516 33.032 32.500 0.027 0.000 0.884 181 K HN 0.249 nan 8.250 nan 0.000 0.478 182 T N 0.341 114.906 114.554 0.018 0.000 2.849 182 T HA -0.163 4.187 4.350 0.000 0.000 0.270 182 T C 1.991 176.701 174.700 0.015 0.000 1.066 182 T CA 1.414 63.523 62.100 0.015 0.000 1.130 182 T CB -0.387 68.488 68.868 0.013 0.000 0.864 182 T HN 0.673 nan 8.240 nan 0.000 0.481 183 G N 1.458 110.268 108.800 0.016 0.000 2.505 183 G HA2 -0.198 3.762 3.960 0.000 0.000 0.220 183 G HA3 -0.198 3.762 3.960 0.000 0.000 0.220 183 G C 1.563 176.473 174.900 0.017 0.000 1.145 183 G CA 1.282 46.392 45.100 0.016 0.000 0.761 183 G HN 0.919 nan 8.290 nan 0.000 0.571 184 S N -0.798 114.914 115.700 0.021 0.000 2.741 184 S HA 0.526 4.996 4.470 0.000 0.000 0.247 184 S C 1.258 175.872 174.600 0.023 0.000 1.050 184 S CA 0.581 58.794 58.200 0.023 0.000 1.025 184 S CB 0.289 63.506 63.200 0.029 0.000 0.897 184 S HN 1.513 nan 8.310 nan 0.000 0.508 185 G N 2.361 111.174 108.800 0.021 0.000 2.622 185 G HA2 -0.325 3.635 3.960 0.000 0.000 0.307 185 G HA3 -0.325 3.635 3.960 0.000 0.000 0.307 185 G C 0.138 175.052 174.900 0.024 0.000 1.226 185 G CA 0.479 45.591 45.100 0.020 0.000 0.997 185 G HN 1.491 nan 8.290 nan 0.000 0.551 186 T N -1.691 112.878 114.554 0.025 0.000 2.907 186 T HA 0.655 5.005 4.350 0.000 0.000 0.284 186 T C 0.069 174.791 174.700 0.037 0.000 1.004 186 T CA 0.370 62.489 62.100 0.031 0.000 1.063 186 T CB 1.868 70.753 68.868 0.028 0.000 0.992 186 T HN 1.179 nan 8.240 nan 0.000 0.483 187 M N 3.327 122.955 119.600 0.048 0.000 2.149 187 M HA 0.380 4.860 4.480 0.000 0.000 0.273 187 M C -1.842 174.502 176.300 0.075 0.000 0.972 187 M CA -0.581 54.752 55.300 0.056 0.000 0.984 187 M CB 1.436 34.071 32.600 0.059 0.000 1.699 187 M HN 0.695 nan 8.290 nan 0.000 0.462 188 N N 5.084 123.828 118.700 0.074 0.000 2.442 188 N HA 0.462 5.202 4.740 0.000 0.000 0.274 188 N C -2.254 173.313 175.510 0.094 0.000 1.002 188 N CA -0.378 52.734 53.050 0.102 0.000 0.910 188 N CB 1.853 40.399 38.487 0.098 0.000 1.244 188 N HN 0.761 nan 8.380 nan 0.000 0.492 189 L N 3.446 124.742 121.223 0.121 0.000 2.318 189 L HA 0.813 5.153 4.340 0.000 0.000 0.277 189 L C -0.113 176.825 176.870 0.113 0.000 1.008 189 L CA -0.261 54.610 54.840 0.051 0.000 0.846 189 L CB 1.036 43.126 42.059 0.052 0.000 1.220 189 L HN 0.578 nan 8.230 nan 0.000 0.423 190 G N 1.799 110.624 108.800 0.043 0.000 2.694 190 G HA2 0.832 4.792 3.960 0.000 0.000 0.290 190 G HA3 0.832 4.792 3.960 0.000 0.000 0.290 190 G C -0.602 174.162 174.900 -0.227 0.000 1.386 190 G CA -0.243 44.898 45.100 0.068 0.000 0.872 190 G HN 1.124 nan 8.290 nan 0.000 0.475 191 G N -0.982 107.394 108.800 -0.705 0.000 2.260 191 G HA2 0.595 4.555 3.960 0.000 0.000 0.250 191 G HA3 0.595 4.555 3.960 0.000 0.000 0.250 191 G C -0.382 174.189 174.900 -0.549 0.000 1.340 191 G CA 0.784 45.584 45.100 -0.502 0.000 1.056 191 G HN 2.325 nan 8.290 nan 0.000 0.471 192 S N -1.466 114.073 115.700 -0.269 0.000 2.588 192 S HA 0.817 5.287 4.470 0.000 0.000 0.269 192 S C -1.237 173.280 174.600 -0.138 0.000 1.157 192 S CA -0.825 57.231 58.200 -0.239 0.000 0.824 192 S CB 1.836 64.909 63.200 -0.212 0.000 1.126 192 S HN 1.247 nan 8.310 nan 0.000 0.464 193 L N 0.691 121.825 121.223 -0.147 0.000 2.371 193 L HA 0.806 5.146 4.340 0.000 0.000 0.262 193 L C -0.659 176.157 176.870 -0.090 0.000 1.006 193 L CA -0.640 54.143 54.840 -0.096 0.000 0.818 193 L CB 2.665 44.676 42.059 -0.080 0.000 1.354 193 L HN 0.833 nan 8.230 nan 0.000 0.415 194 T N 0.982 115.504 114.554 -0.053 0.000 2.900 194 T HA 0.672 5.022 4.350 0.000 0.000 0.295 194 T C -0.653 174.039 174.700 -0.013 0.000 1.044 194 T CA -0.747 61.332 62.100 -0.034 0.000 0.995 194 T CB 2.362 71.218 68.868 -0.021 0.000 1.072 194 T HN 0.480 nan 8.240 nan 0.000 0.473 195 R N 0.875 121.376 120.500 0.003 0.000 2.799 195 R HA 0.566 4.906 4.340 0.000 0.000 0.270 195 R C -1.293 175.022 176.300 0.025 0.000 1.010 195 R CA -0.927 55.182 56.100 0.015 0.000 0.916 195 R CB 2.261 32.574 30.300 0.021 0.000 1.228 195 R HN 0.520 nan 8.270 nan 0.000 0.469 196 Q N 1.177 120.991 119.800 0.024 0.000 2.337 196 Q HA 0.479 4.819 4.340 0.000 0.000 0.270 196 Q C -1.235 174.777 176.000 0.021 0.000 1.043 196 Q CA -0.430 55.387 55.803 0.024 0.000 0.794 196 Q CB 2.841 31.593 28.738 0.023 0.000 1.281 196 Q HN 0.328 nan 8.270 nan 0.000 0.446 197 M N 1.488 121.096 119.600 0.014 0.000 2.598 197 M HA 0.432 4.912 4.480 0.000 0.000 0.317 197 M C -1.155 175.139 176.300 -0.009 0.000 1.179 197 M CA -0.276 55.027 55.300 0.006 0.000 0.936 197 M CB 2.247 34.846 32.600 -0.001 0.000 1.713 197 M HN 0.454 nan 8.290 nan 0.000 0.460 198 E N 2.400 122.597 120.200 -0.005 0.000 2.281 198 E HA 0.452 4.802 4.350 0.000 0.000 0.266 198 E C -1.757 174.840 176.600 -0.006 0.000 0.893 198 E CA -0.492 55.886 56.400 -0.036 0.000 0.798 198 E CB 1.698 31.430 29.700 0.052 0.000 1.245 198 E HN 0.504 nan 8.360 nan 0.000 0.410 199 K N 2.774 123.122 120.400 -0.087 0.000 2.527 199 K HA 0.306 4.626 4.320 0.000 0.000 0.260 199 K C -1.549 175.116 176.600 0.109 0.000 0.937 199 K CA -0.743 55.570 56.287 0.043 0.000 0.826 199 K CB 1.505 34.027 32.500 0.037 0.000 1.359 199 K HN 0.397 nan 8.250 nan 0.000 0.434 200 D N 2.256 122.788 120.400 0.220 0.000 2.175 200 D HA 0.277 4.917 4.640 0.000 0.000 0.248 200 D C -0.769 175.646 176.300 0.192 0.000 1.047 200 D CA -0.005 54.139 54.000 0.239 0.000 0.883 200 D CB 1.893 42.811 40.800 0.196 0.000 1.180 200 D HN 0.427 nan 8.370 nan 0.000 0.438 201 E N -0.252 120.089 120.200 0.234 0.000 2.413 201 E HA 0.220 4.570 4.350 0.000 0.000 0.277 201 E C -1.089 175.602 176.600 0.150 0.000 0.958 201 E CA -0.668 55.838 56.400 0.177 0.000 0.779 201 E CB 1.915 31.704 29.700 0.148 0.000 1.278 201 E HN 0.146 nan 8.360 nan 0.000 0.456 202 T N 1.038 115.643 114.554 0.084 0.000 2.902 202 T HA 0.139 4.489 4.350 0.000 0.000 0.301 202 T C -0.223 174.503 174.700 0.043 0.000 1.012 202 T CA -0.129 62.002 62.100 0.052 0.000 1.151 202 T CB 0.218 69.103 68.868 0.027 0.000 0.946 202 T HN 0.109 nan 8.240 nan 0.000 0.542 203 V N 4.556 124.478 119.914 0.013 0.000 2.257 203 V HA 0.356 4.477 4.120 0.000 0.000 0.269 203 V C 0.614 176.677 176.094 -0.052 0.000 1.040 203 V CA -0.668 61.600 62.300 -0.054 0.000 0.813 203 V CB 0.152 31.893 31.823 -0.137 0.000 1.065 203 V HN 1.073 nan 8.190 nan 0.000 0.457 204 S N 1.812 117.488 115.700 -0.039 0.000 2.667 204 S HA 0.471 4.941 4.470 0.000 0.000 0.292 204 S C 0.546 175.126 174.600 -0.032 0.000 1.108 204 S CA -0.405 57.779 58.200 -0.028 0.000 0.992 204 S CB 1.557 64.748 63.200 -0.015 0.000 1.269 204 S HN 0.400 nan 8.310 nan 0.000 0.528 205 D N 0.696 121.084 120.400 -0.020 0.000 2.216 205 D HA 0.077 4.717 4.640 0.000 0.000 0.208 205 D C 2.196 178.488 176.300 -0.014 0.000 0.960 205 D CA 1.473 55.464 54.000 -0.016 0.000 0.861 205 D CB -0.211 40.583 40.800 -0.009 0.000 0.985 205 D HN 0.573 nan 8.370 nan 0.000 0.493 206 S N -1.333 114.359 115.700 -0.012 0.000 2.489 206 S HA 0.022 4.492 4.470 0.000 0.000 0.228 206 S C 1.182 175.773 174.600 -0.014 0.000 0.995 206 S CA 0.101 58.294 58.200 -0.011 0.000 0.934 206 S CB 0.176 63.371 63.200 -0.009 0.000 0.771 206 S HN 0.005 nan 8.310 nan 0.000 0.522 207 S N 3.162 118.851 115.700 -0.018 0.000 2.216 207 S HA 0.451 4.921 4.470 0.000 0.000 0.156 207 S C -2.596 171.985 174.600 -0.032 0.000 1.665 207 S CA -1.546 56.641 58.200 -0.022 0.000 1.262 207 S CB 0.759 63.948 63.200 -0.018 0.000 1.207 207 S HN 0.265 nan 8.310 nan 0.000 0.427 208 P HA 0.224 nan 4.420 nan 0.000 0.312 208 P C 0.692 177.987 177.300 -0.008 0.000 1.307 208 P CA -0.125 62.946 63.100 -0.047 0.000 0.738 208 P CB 0.564 32.263 31.700 -0.002 0.000 1.422 209 H N -0.870 118.278 119.070 0.129 0.000 2.284 209 H HA 0.038 4.594 4.556 0.000 0.000 0.304 209 H C 2.115 177.513 175.328 0.117 0.000 1.069 209 H CA 1.411 57.584 56.048 0.208 0.000 1.327 209 H CB -0.800 29.167 29.762 0.343 0.000 1.387 209 H HN 0.225 nan 8.280 nan 0.000 0.498 210 I N 0.737 121.450 120.570 0.237 0.000 2.194 210 I HA -0.301 3.869 4.170 0.000 0.000 0.246 210 I C 2.763 178.896 176.117 0.026 0.000 1.093 210 I CA 1.111 62.498 61.300 0.145 0.000 1.355 210 I CB -0.334 37.729 38.000 0.104 0.000 1.046 210 I HN 0.173 nan 8.210 nan 0.000 0.413 211 A N 0.885 123.704 122.820 -0.001 0.000 1.877 211 A HA -0.229 4.091 4.320 0.000 0.000 0.216 211 A C 2.071 179.601 177.584 -0.091 0.000 1.186 211 A CA 2.116 54.120 52.037 -0.055 0.000 0.620 211 A CB -0.657 18.320 19.000 -0.038 0.000 0.822 211 A HN 0.403 nan 8.150 nan 0.000 0.443 212 N N 0.115 118.751 118.700 -0.106 0.000 2.106 212 N HA -0.071 4.669 4.740 0.000 0.000 0.188 212 N C 1.621 176.894 175.510 -0.394 0.000 1.029 212 N CA 1.537 54.423 53.050 -0.272 0.000 0.848 212 N CB -0.482 37.783 38.487 -0.370 0.000 1.007 212 N HN 0.571 nan 8.380 nan 0.000 0.423 213 I N 0.439 120.830 120.570 -0.298 0.000 2.179 213 I HA -0.185 3.985 4.170 0.000 0.000 0.242 213 I C 2.432 178.511 176.117 -0.062 0.000 1.088 213 I CA 1.358 62.546 61.300 -0.187 0.000 1.357 213 I CB -0.817 37.194 38.000 0.017 0.000 1.051 213 I HN 0.147 nan 8.210 nan 0.000 0.409 214 G N 0.751 109.532 108.800 -0.032 0.000 2.491 214 G HA2 -0.274 3.686 3.960 0.000 0.000 0.218 214 G HA3 -0.274 3.686 3.960 0.000 0.000 0.218 214 G C 1.824 176.645 174.900 -0.131 0.000 1.180 214 G CA 0.728 45.735 45.100 -0.155 0.000 0.774 214 G HN 0.293 nan 8.290 nan 0.000 0.562 215 R N -0.491 119.942 120.500 -0.111 0.000 2.096 215 R HA 0.073 4.413 4.340 0.000 0.000 0.235 215 R C 2.685 178.939 176.300 -0.077 0.000 1.127 215 R CA 0.877 56.934 56.100 -0.072 0.000 0.968 215 R CB -0.403 29.853 30.300 -0.072 0.000 0.861 215 R HN 0.344 nan 8.270 nan 0.000 0.440 216 L N -0.028 121.122 121.223 -0.122 0.000 2.027 216 L HA -0.186 4.154 4.340 0.000 0.000 0.206 216 L C 2.327 179.128 176.870 -0.114 0.000 1.074 216 L CA 1.048 55.818 54.840 -0.117 0.000 0.745 216 L CB -0.297 41.664 42.059 -0.162 0.000 0.898 216 L HN 0.023 nan 8.230 nan 0.000 0.433 217 V N -0.048 119.765 119.914 -0.168 0.000 2.233 217 V HA -0.380 3.740 4.120 0.000 0.000 0.247 217 V C 2.433 178.416 176.094 -0.184 0.000 1.050 217 V CA 2.297 64.408 62.300 -0.315 0.000 1.010 217 V CB -0.664 30.906 31.823 -0.422 0.000 0.637 217 V HN 0.564 nan 8.190 nan 0.000 0.444 218 E N 0.058 120.208 120.200 -0.083 0.000 2.086 218 E HA -0.342 4.009 4.350 0.000 0.000 0.200 218 E C 1.828 178.439 176.600 0.018 0.000 1.012 218 E CA 2.161 58.602 56.400 0.068 0.000 0.812 218 E CB -0.209 29.604 29.700 0.187 0.000 0.743 218 E HN 0.662 nan 8.360 nan 0.000 0.453 219 D N -0.427 119.978 120.400 0.009 0.000 2.117 219 D HA -0.160 4.480 4.640 0.000 0.000 0.197 219 D C 1.848 178.165 176.300 0.028 0.000 0.987 219 D CA 1.380 55.391 54.000 0.019 0.000 0.829 219 D CB -0.122 40.682 40.800 0.006 0.000 0.961 219 D HN 0.202 nan 8.370 nan 0.000 0.460 220 M N 0.424 120.038 119.600 0.023 0.000 2.099 220 M HA -0.103 4.377 4.480 0.000 0.000 0.262 220 M C 1.842 178.213 176.300 0.118 0.000 1.067 220 M CA 1.645 56.983 55.300 0.064 0.000 1.124 220 M CB -0.133 32.511 32.600 0.072 0.000 1.353 220 M HN -0.076 nan 8.290 nan 0.000 0.410 221 E N -0.505 119.781 120.200 0.144 0.000 2.106 221 E HA -0.206 4.144 4.350 0.000 0.000 0.192 221 E C 1.617 178.303 176.600 0.143 0.000 0.984 221 E CA 1.322 57.866 56.400 0.240 0.000 0.806 221 E CB -0.015 29.866 29.700 0.301 0.000 0.750 221 E HN 0.548 nan 8.360 nan 0.000 0.458 222 N N 0.615 119.340 118.700 0.043 0.000 2.120 222 N HA -0.158 4.582 4.740 0.000 0.000 0.188 222 N C 1.535 177.090 175.510 0.074 0.000 1.024 222 N CA 1.009 54.084 53.050 0.042 0.000 0.852 222 N CB -0.138 38.374 38.487 0.042 0.000 1.003 222 N HN 0.079 nan 8.380 nan 0.000 0.424 223 K N 0.354 120.797 120.400 0.071 0.000 2.155 223 K HA 0.125 4.445 4.320 0.000 0.000 0.203 223 K C 1.890 178.531 176.600 0.068 0.000 1.052 223 K CA 0.523 56.847 56.287 0.062 0.000 0.948 223 K CB 0.071 32.601 32.500 0.050 0.000 0.728 223 K HN 0.085 nan 8.250 nan 0.000 0.448 224 I N 0.184 120.807 120.570 0.088 0.000 2.193 224 I HA -0.218 3.952 4.170 0.000 0.000 0.240 224 I C 2.542 178.714 176.117 0.091 0.000 1.084 224 I CA 0.764 62.106 61.300 0.069 0.000 1.365 224 I CB -0.242 37.795 38.000 0.063 0.000 1.064 224 I HN 0.159 nan 8.210 nan 0.000 0.410 225 R N 0.452 121.070 120.500 0.197 0.000 2.133 225 R HA -0.236 4.104 4.340 0.000 0.000 0.247 225 R C 2.441 178.829 176.300 0.146 0.000 1.151 225 R CA 2.047 58.307 56.100 0.266 0.000 0.971 225 R CB -0.270 30.171 30.300 0.236 0.000 0.866 225 R HN 0.272 nan 8.270 nan 0.000 0.447 226 S N -0.762 114.999 115.700 0.102 0.000 2.335 226 S HA -0.127 4.343 4.470 0.000 0.000 0.216 226 S C 1.895 176.533 174.600 0.063 0.000 1.032 226 S CA 2.078 60.326 58.200 0.079 0.000 1.000 226 S CB -0.341 62.897 63.200 0.064 0.000 0.928 226 S HN 0.663 nan 8.310 nan 0.000 0.434 227 T N 1.739 116.319 114.554 0.044 0.000 2.759 227 T HA -0.072 4.278 4.350 0.000 0.000 0.269 227 T C 1.866 176.571 174.700 0.009 0.000 1.042 227 T CA 1.375 63.491 62.100 0.026 0.000 1.140 227 T CB -0.806 68.072 68.868 0.015 0.000 0.864 227 T HN 0.306 nan 8.240 nan 0.000 0.455 228 L N 1.853 123.062 121.223 -0.025 0.000 1.971 228 L HA -0.212 4.128 4.340 0.000 0.000 0.215 228 L C 3.105 179.909 176.870 -0.110 0.000 1.072 228 L CA 2.084 56.852 54.840 -0.120 0.000 0.758 228 L CB -0.829 41.083 42.059 -0.246 0.000 0.889 228 L HN 0.452 nan 8.230 nan 0.000 0.433 229 N N -0.066 118.637 118.700 0.005 0.000 2.094 229 N HA -0.299 4.441 4.740 0.000 0.000 0.191 229 N C 1.831 177.432 175.510 0.151 0.000 1.023 229 N CA 1.943 55.095 53.050 0.171 0.000 0.857 229 N CB -0.054 38.588 38.487 0.258 0.000 1.013 229 N HN 0.451 nan 8.380 nan 0.000 0.426 230 E N -0.283 119.972 120.200 0.091 0.000 2.107 230 E HA -0.098 4.252 4.350 0.000 0.000 0.191 230 E C 1.951 178.579 176.600 0.046 0.000 0.982 230 E CA 0.428 56.877 56.400 0.081 0.000 0.809 230 E CB 0.182 29.917 29.700 0.059 0.000 0.756 230 E HN 0.335 nan 8.360 nan 0.000 0.459 231 I N 0.263 120.846 120.570 0.022 0.000 2.235 231 I HA -0.190 3.981 4.170 0.000 0.000 0.241 231 I C 2.081 178.166 176.117 -0.053 0.000 1.085 231 I CA 1.109 62.407 61.300 -0.003 0.000 1.378 231 I CB -1.445 36.560 38.000 0.010 0.000 1.076 231 I HN 0.185 nan 8.210 nan 0.000 0.415 232 Y N 0.417 120.497 120.300 -0.366 0.000 2.089 232 Y HA -0.263 4.287 4.550 0.000 0.000 0.282 232 Y C 2.361 177.978 175.900 -0.472 0.000 1.139 232 Y CA 1.752 59.503 58.100 -0.583 0.000 1.123 232 Y CB -0.311 37.482 38.460 -1.112 0.000 0.980 232 Y HN 0.020 nan 8.280 nan 0.000 0.493 233 F N -1.955 118.102 119.950 0.178 0.000 2.746 233 F HA 0.249 4.776 4.527 0.000 0.000 0.297 233 F C 1.857 177.695 175.800 0.064 0.000 1.113 233 F CA 0.404 58.466 58.000 0.104 0.000 1.367 233 F CB -0.776 38.282 39.000 0.095 0.000 1.111 233 F HN -0.060 nan 8.300 nan 0.000 0.590 234 G N -0.001 108.897 108.800 0.162 0.000 2.724 234 G HA2 -0.045 3.915 3.960 0.000 0.000 0.217 234 G HA3 -0.045 3.915 3.960 0.000 0.000 0.217 234 G C 1.526 176.457 174.900 0.052 0.000 1.251 234 G CA 0.156 45.319 45.100 0.104 0.000 0.867 234 G HN 0.060 nan 8.290 nan 0.000 0.590 235 K N 0.585 120.996 120.400 0.019 0.000 1.985 235 K HA -0.097 4.223 4.320 0.000 0.000 0.210 235 K C 2.799 179.386 176.600 -0.022 0.000 1.047 235 K CA 2.366 58.650 56.287 -0.005 0.000 0.932 235 K CB -0.906 31.582 32.500 -0.020 0.000 0.716 235 K HN 0.389 nan 8.250 nan 0.000 0.439 236 T N -1.129 113.392 114.554 -0.056 0.000 2.803 236 T HA -0.182 4.168 4.350 0.000 0.000 0.269 236 T C 1.941 176.625 174.700 -0.027 0.000 1.052 236 T CA 1.596 63.652 62.100 -0.073 0.000 1.136 236 T CB -0.265 68.514 68.868 -0.149 0.000 0.864 236 T HN 0.294 nan 8.240 nan 0.000 0.467 237 K N 0.816 121.221 120.400 0.008 0.000 2.103 237 K HA -0.125 4.195 4.320 0.000 0.000 0.204 237 K C 1.703 178.318 176.600 0.025 0.000 1.052 237 K CA 1.574 57.882 56.287 0.035 0.000 0.945 237 K CB -0.187 32.359 32.500 0.076 0.000 0.722 237 K HN 0.265 nan 8.250 nan 0.000 0.443 238 D N 0.864 121.276 120.400 0.021 0.000 2.144 238 D HA -0.113 4.527 4.640 0.000 0.000 0.200 238 D C 1.849 178.154 176.300 0.008 0.000 0.978 238 D CA 0.917 54.927 54.000 0.017 0.000 0.833 238 D CB -0.082 40.728 40.800 0.017 0.000 0.961 238 D HN 0.253 nan 8.370 nan 0.000 0.470 239 I N 0.336 120.905 120.570 -0.002 0.000 2.127 239 I HA -0.268 3.902 4.170 0.000 0.000 0.241 239 I C 2.397 178.512 176.117 -0.004 0.000 1.075 239 I CA 0.711 62.006 61.300 -0.007 0.000 1.334 239 I CB -0.361 37.627 38.000 -0.020 0.000 1.040 239 I HN -0.104 nan 8.210 nan 0.000 0.405 240 V N 1.262 121.174 119.914 -0.002 0.000 2.250 240 V HA -0.341 3.779 4.120 0.000 0.000 0.250 240 V C 2.091 178.189 176.094 0.007 0.000 1.060 240 V CA 2.249 64.550 62.300 0.003 0.000 1.030 240 V CB -0.913 30.916 31.823 0.009 0.000 0.643 240 V HN 0.483 nan 8.190 nan 0.000 0.445 241 N N 0.638 119.344 118.700 0.011 0.000 2.453 241 N HA -0.081 4.659 4.740 0.000 0.000 0.183 241 N C 1.669 177.185 175.510 0.010 0.000 1.041 241 N CA 1.344 54.402 53.050 0.012 0.000 0.900 241 N CB -0.300 38.197 38.487 0.017 0.000 0.961 241 N HN 0.587 nan 8.380 nan 0.000 0.443 242 G N -0.361 108.443 108.800 0.007 0.000 2.985 242 G HA2 0.063 4.023 3.960 0.000 0.000 0.209 242 G HA3 0.063 4.023 3.960 0.000 0.000 0.209 242 G C 1.485 176.388 174.900 0.004 0.000 1.165 242 G CA -0.097 45.006 45.100 0.006 0.000 0.776 242 G HN 0.203 nan 8.290 nan 0.000 0.541 243 L N -1.300 119.925 121.223 0.003 0.000 2.298 243 L HA 0.369 4.709 4.340 0.000 0.000 0.209 243 L C 1.333 178.205 176.870 0.004 0.000 1.084 243 L CA 0.297 55.138 54.840 0.002 0.000 0.816 243 L CB 0.235 42.294 42.059 0.001 0.000 0.967 243 L HN 0.049 nan 8.230 nan 0.000 0.460 244 R N -0.648 119.855 120.500 0.005 0.000 2.643 244 R HA 0.375 4.715 4.340 0.000 0.000 0.269 244 R C -1.473 174.831 176.300 0.006 0.000 1.037 244 R CA -0.280 55.823 56.100 0.005 0.000 0.894 244 R CB 2.224 32.527 30.300 0.005 0.000 1.238 244 R HN -0.141 nan 8.270 nan 0.000 0.459 245 S N 3.574 119.277 115.700 0.004 0.000 2.519 245 S HA 0.356 4.826 4.470 0.000 0.000 0.309 245 S C 1.154 175.755 174.600 0.002 0.000 1.100 245 S CA -0.794 57.409 58.200 0.004 0.000 1.059 245 S CB 1.128 64.330 63.200 0.004 0.000 1.008 245 S HN 0.637 nan 8.310 nan 0.000 0.478 246 I N 2.187 122.758 120.570 0.002 0.000 2.163 246 I HA -0.048 4.122 4.170 0.000 0.000 0.240 246 I C 0.454 176.569 176.117 -0.004 0.000 1.081 246 I CA 0.789 62.090 61.300 0.001 0.000 1.353 246 I CB -0.104 37.897 38.000 0.002 0.000 1.054 246 I HN 0.552 nan 8.210 nan 0.000 0.407 247 D N 2.040 122.437 120.400 -0.005 0.000 2.382 247 D HA 0.245 4.885 4.640 0.000 0.000 0.245 247 D C 0.066 176.358 176.300 -0.014 0.000 1.120 247 D CA 0.095 54.088 54.000 -0.012 0.000 0.890 247 D CB 1.004 41.796 40.800 -0.013 0.000 1.201 247 D HN 0.127 nan 8.370 nan 0.000 0.433 248 A N 3.059 125.866 122.820 -0.021 0.000 2.522 248 A HA 0.090 4.410 4.320 0.000 0.000 0.256 248 A C 0.644 178.213 177.584 -0.026 0.000 1.086 248 A CA -0.190 51.833 52.037 -0.023 0.000 0.763 248 A CB -0.363 18.619 19.000 -0.030 0.000 1.024 248 A HN 0.576 nan 8.150 nan 0.000 0.502 249 I N 5.660 126.222 120.570 -0.014 0.000 2.680 249 I HA 0.080 4.250 4.170 0.000 0.000 0.286 249 I C -1.303 174.806 176.117 -0.013 0.000 1.144 249 I CA -0.730 60.567 61.300 -0.006 0.000 1.370 249 I CB 0.193 38.195 38.000 0.004 0.000 1.420 249 I HN 0.571 nan 8.210 nan 0.000 0.540 250 P HA 0.143 nan 4.420 nan 0.000 0.278 250 P C -0.881 176.425 177.300 0.011 0.000 1.258 250 P CA -0.555 62.515 63.100 -0.050 0.000 0.811 250 P CB 0.676 32.274 31.700 -0.169 0.000 1.063 251 D N 0.457 120.866 120.400 0.015 0.000 2.348 251 D HA -0.042 4.598 4.640 0.000 0.000 0.259 251 D C 1.322 177.692 176.300 0.117 0.000 1.296 251 D CA 0.068 54.099 54.000 0.052 0.000 0.931 251 D CB -0.469 40.352 40.800 0.035 0.000 1.067 251 D HN 0.201 nan 8.370 nan 0.000 0.503 252 N N 3.138 121.913 118.700 0.125 0.000 2.258 252 N HA -0.220 4.520 4.740 0.000 0.000 0.187 252 N C 1.265 176.845 175.510 0.117 0.000 1.012 252 N CA 0.834 53.982 53.050 0.163 0.000 0.870 252 N CB 0.192 38.735 38.487 0.094 0.000 0.977 252 N HN 0.638 nan 8.380 nan 0.000 0.434 253 Q N 0.985 120.835 119.800 0.082 0.000 1.969 253 Q HA -0.161 4.179 4.340 0.000 0.000 0.198 253 Q C 1.954 177.997 176.000 0.071 0.000 0.978 253 Q CA 1.296 57.131 55.803 0.053 0.000 0.830 253 Q CB -0.077 28.683 28.738 0.037 0.000 0.896 253 Q HN 0.097 nan 8.270 nan 0.000 0.431 254 K N -0.139 120.309 120.400 0.079 0.000 2.127 254 K HA -0.239 4.081 4.320 0.000 0.000 0.208 254 K C 2.061 178.745 176.600 0.141 0.000 1.047 254 K CA 1.551 57.887 56.287 0.082 0.000 0.927 254 K CB -0.567 31.969 32.500 0.059 0.000 0.716 254 K HN 0.275 nan 8.250 nan 0.000 0.450 255 Y N 1.369 121.670 120.300 0.002 0.000 2.114 255 Y HA -0.148 4.402 4.550 0.000 0.000 0.284 255 Y C 1.441 177.342 175.900 0.002 0.000 1.143 255 Y CA 1.796 59.898 58.100 0.002 0.000 1.135 255 Y CB -0.354 38.108 38.460 0.002 0.000 0.980 255 Y HN 0.026 nan 8.280 nan 0.000 0.499 256 K N -0.221 120.176 120.400 -0.004 0.000 2.439 256 K HA -0.109 4.211 4.320 0.000 0.000 0.197 256 K C 1.750 178.335 176.600 -0.024 0.000 1.041 256 K CA 0.715 56.935 56.287 -0.111 0.000 0.970 256 K CB 0.075 32.496 32.500 -0.131 0.000 0.773 256 K HN 0.322 nan 8.250 nan 0.000 0.479 257 Q N 0.001 119.816 119.800 0.025 0.000 2.435 257 Q HA 0.004 4.344 4.340 0.000 0.000 0.207 257 Q C 1.592 177.615 176.000 0.039 0.000 0.956 257 Q CA 0.786 56.606 55.803 0.027 0.000 0.917 257 Q CB 0.327 29.084 28.738 0.032 0.000 0.997 257 Q HN 0.384 nan 8.270 nan 0.000 0.497 258 L N -0.767 120.498 121.223 0.068 0.000 2.470 258 L HA 0.047 4.387 4.340 0.000 0.000 0.219 258 L C 1.981 178.885 176.870 0.058 0.000 1.071 258 L CA 0.249 55.135 54.840 0.076 0.000 0.850 258 L CB 0.062 42.192 42.059 0.119 0.000 1.040 258 L HN 0.118 nan 8.230 nan 0.000 0.475 259 Q N 0.465 120.283 119.800 0.029 0.000 2.500 259 Q HA -0.177 4.163 4.340 0.000 0.000 0.213 259 Q C 1.885 177.875 176.000 -0.017 0.000 0.974 259 Q CA 0.981 56.774 55.803 -0.016 0.000 0.918 259 Q CB 0.211 28.884 28.738 -0.108 0.000 0.980 259 Q HN 0.445 nan 8.270 nan 0.000 0.505 260 R N -1.467 119.029 120.500 -0.007 0.000 2.195 260 R HA 0.122 4.462 4.340 0.000 0.000 0.197 260 R C 1.377 177.679 176.300 0.003 0.000 0.990 260 R CA 0.605 56.701 56.100 -0.006 0.000 1.048 260 R CB -0.128 30.167 30.300 -0.009 0.000 0.997 260 R HN 0.059 nan 8.270 nan 0.000 0.502 261 E N 0.860 121.066 120.200 0.011 0.000 2.016 261 E HA -0.106 4.244 4.350 0.000 0.000 0.190 261 E C 1.747 178.354 176.600 0.013 0.000 0.985 261 E CA 1.279 57.687 56.400 0.013 0.000 0.802 261 E CB -0.136 29.575 29.700 0.018 0.000 0.762 261 E HN 0.201 nan 8.360 nan 0.000 0.448 262 L N 0.736 121.969 121.223 0.018 0.000 2.079 262 L HA -0.152 4.188 4.340 0.000 0.000 0.210 262 L C 2.337 179.213 176.870 0.011 0.000 1.081 262 L CA 1.609 56.459 54.840 0.017 0.000 0.752 262 L CB -0.269 41.805 42.059 0.025 0.000 0.896 262 L HN -0.040 nan 8.230 nan 0.000 0.433 263 S N -1.632 114.073 115.700 0.008 0.000 2.489 263 S HA -0.111 4.359 4.470 0.000 0.000 0.228 263 S C 1.868 176.469 174.600 0.002 0.000 0.995 263 S CA 0.623 58.825 58.200 0.003 0.000 0.934 263 S CB -0.180 63.019 63.200 -0.002 0.000 0.771 263 S HN 0.596 nan 8.310 nan 0.000 0.522 264 Q N 0.674 120.476 119.800 0.003 0.000 2.269 264 Q HA 0.061 4.402 4.340 0.000 0.000 0.201 264 Q C 0.055 176.057 176.000 0.003 0.000 0.946 264 Q CA 0.526 56.330 55.803 0.002 0.000 0.877 264 Q CB 0.176 28.916 28.738 0.002 0.000 0.963 264 Q HN 0.304 nan 8.270 nan 0.000 0.472 265 V N 3.382 123.299 119.914 0.005 0.000 2.456 265 V HA -0.032 4.088 4.120 0.000 0.000 0.247 265 V C 0.314 176.411 176.094 0.004 0.000 1.056 265 V CA 0.905 63.209 62.300 0.005 0.000 1.203 265 V CB -0.999 30.828 31.823 0.007 0.000 1.185 265 V HN 0.184 nan 8.190 nan 0.000 0.477 266 L N 0.000 121.225 121.223 0.003 0.000 2.949 266 L HA 0.000 4.340 4.340 0.000 0.000 0.249 266 L CA 0.000 54.842 54.840 0.003 0.000 0.813 266 L CB 0.000 42.060 42.059 0.002 0.000 0.961 266 L HN 0.000 nan 8.230 nan 0.000 0.502