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 3lma_1_C DATA FIRST_RESID 2 DATA SEQUENCE KLTGKQTWEF ENPLFVNSSG TAVGPKEKEG PLGHLFDKSY DEXHCNQKNW DATA SEQUENCE EXAERKLXED AVQSALSKQN LKKEDIDIFL AGDLLNQNVT ANYVARHLKI DATA SEQUENCE PFLCLFGACS TSXESIAISS ALIDGGFAKR ALAATSSHNA TAERQFRYPT DATA SEQUENCE EYGGQKPGTA TSTVTGSGAV VLSQQPGGIK ITSATVGRVI DLGITDSQDX DATA SEQUENCE GSAXAPAAAD TIKQHLEDLG RTPDDYDLIL TGDLSGVGSP ILKDLLKEEG DATA SEQUENCE INVGTKHNDC GLXIYTPDXX XXXXXSGCAC SAVVTFAHIF KEIEAGRLNR DATA SEQUENCE VLVVATGALL SPTIIQQKES IPCIAHGVVF ERA 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.582 176.600 -0.029 0.000 0.988 2 K CA 0.000 56.259 56.287 -0.047 0.000 0.838 2 K CB 0.000 32.457 32.500 -0.071 0.000 1.064 3 L N 3.245 124.471 121.223 0.005 0.000 2.462 3 L HA 0.191 4.527 4.340 -0.007 0.000 0.272 3 L C -0.789 176.105 176.870 0.040 0.000 1.166 3 L CA 1.270 56.164 54.840 0.090 0.000 0.880 3 L CB 0.768 42.895 42.059 0.113 0.000 1.142 3 L HN 0.041 nan 8.230 nan 0.000 0.473 4 T N 5.110 119.682 114.554 0.031 0.000 2.807 4 T HA 0.706 5.051 4.350 -0.007 0.000 0.279 4 T C 0.403 175.099 174.700 -0.007 0.000 0.993 4 T CA 0.086 62.183 62.100 -0.005 0.000 0.970 4 T CB 1.218 70.065 68.868 -0.036 0.000 0.950 4 T HN 1.196 nan 8.240 nan 0.000 0.441 5 G N 3.353 112.148 108.800 -0.009 0.000 2.552 5 G HA2 -0.294 3.662 3.960 -0.007 0.000 0.265 5 G HA3 -0.294 3.662 3.960 -0.007 0.000 0.265 5 G C 0.763 175.666 174.900 0.006 0.000 1.234 5 G CA 0.492 45.586 45.100 -0.010 0.000 0.944 5 G HN 0.689 nan 8.290 nan 0.000 0.568 6 K N -0.021 120.380 120.400 0.001 0.000 2.137 6 K HA 0.112 4.428 4.320 -0.007 0.000 0.202 6 K C 1.950 178.562 176.600 0.019 0.000 1.052 6 K CA 1.611 57.905 56.287 0.011 0.000 0.961 6 K CB 0.171 32.672 32.500 0.002 0.000 0.741 6 K HN 0.534 nan 8.250 nan 0.000 0.452 7 Q N -0.139 119.658 119.800 -0.005 0.000 2.023 7 Q HA 0.129 4.465 4.340 -0.007 0.000 0.211 7 Q C -0.967 174.958 176.000 -0.126 0.000 0.787 7 Q CA -0.077 55.699 55.803 -0.045 0.000 1.035 7 Q CB 2.033 30.737 28.738 -0.056 0.000 1.221 7 Q HN -0.041 nan 8.270 nan 0.000 0.443 8 T N 0.979 115.500 114.554 -0.054 0.000 2.770 8 T HA 0.292 4.638 4.350 -0.007 0.000 0.283 8 T C -1.135 173.588 174.700 0.038 0.000 0.988 8 T CA -0.465 61.586 62.100 -0.082 0.000 0.957 8 T CB 0.656 69.477 68.868 -0.078 0.000 0.930 8 T HN 0.108 nan 8.240 nan 0.000 0.443 9 W N 2.848 124.017 121.300 -0.218 0.000 2.387 9 W HA 0.375 5.031 4.660 -0.007 0.000 0.310 9 W C 0.615 176.687 176.519 -0.745 0.000 1.181 9 W CA -1.355 55.737 57.345 -0.422 0.000 1.333 9 W CB -0.266 28.938 29.460 -0.427 0.000 1.286 9 W HN 0.682 nan 8.180 nan 0.000 0.455 10 E N 3.405 123.418 120.200 -0.312 0.000 2.046 10 E HA 0.275 4.621 4.350 -0.007 0.000 0.279 10 E C -0.819 175.604 176.600 -0.294 0.000 0.989 10 E CA -0.571 55.641 56.400 -0.312 0.000 0.798 10 E CB 0.298 29.923 29.700 -0.126 0.000 1.086 10 E HN 0.054 nan 8.360 nan 0.000 0.399 11 F N 2.543 122.526 119.950 0.054 0.000 2.471 11 F HA 0.125 4.648 4.527 -0.007 0.000 0.353 11 F C 1.354 177.148 175.800 -0.009 0.000 1.113 11 F CA -0.008 58.002 58.000 0.017 0.000 1.262 11 F CB 0.789 39.792 39.000 0.006 0.000 1.146 11 F HN 0.578 nan 8.300 nan 0.000 0.578 12 E N 0.420 120.720 120.200 0.166 0.000 2.489 12 E HA 0.116 4.462 4.350 -0.007 0.000 0.204 12 E C -0.192 176.440 176.600 0.054 0.000 1.006 12 E CA 0.001 56.446 56.400 0.075 0.000 0.936 12 E CB 0.317 30.043 29.700 0.043 0.000 1.002 12 E HN 0.505 nan 8.360 nan 0.000 0.488 13 N N 1.217 119.953 118.700 0.059 0.000 2.381 13 N HA 0.323 5.059 4.740 -0.007 0.000 0.294 13 N C -2.743 172.759 175.510 -0.013 0.000 1.216 13 N CA -1.703 51.361 53.050 0.024 0.000 0.803 13 N CB 1.304 39.802 38.487 0.018 0.000 1.372 13 N HN -0.225 nan 8.380 nan 0.000 0.500 14 P HA 0.081 nan 4.420 nan 0.000 0.264 14 P C -0.690 176.504 177.300 -0.178 0.000 1.183 14 P CA 0.395 63.445 63.100 -0.083 0.000 0.763 14 P CB 0.631 32.437 31.700 0.176 0.000 0.807 15 L N 4.321 125.220 121.223 -0.539 0.000 2.505 15 L HA 0.512 4.848 4.340 -0.007 0.000 0.266 15 L C -1.510 174.973 176.870 -0.646 0.000 0.954 15 L CA -0.525 54.081 54.840 -0.389 0.000 0.852 15 L CB 0.984 42.845 42.059 -0.331 0.000 1.282 15 L HN 0.297 nan 8.230 nan 0.000 0.403 16 F N 2.696 122.620 119.950 -0.044 0.000 2.599 16 F HA 0.474 4.997 4.527 -0.007 0.000 0.311 16 F C -0.019 175.750 175.800 -0.051 0.000 1.076 16 F CA -0.841 57.135 58.000 -0.040 0.000 0.937 16 F CB 2.156 41.130 39.000 -0.043 0.000 1.282 16 F HN -0.056 nan 8.300 nan 0.000 0.460 17 V N 3.125 123.109 119.914 0.116 0.000 2.372 17 V HA 0.130 4.245 4.120 -0.007 0.000 0.261 17 V C 0.536 176.617 176.094 -0.022 0.000 1.055 17 V CA -0.364 61.923 62.300 -0.022 0.000 0.930 17 V CB 0.512 32.168 31.823 -0.278 0.000 1.031 17 V HN 0.742 nan 8.190 nan 0.000 0.479 18 N N 2.833 121.531 118.700 -0.003 0.000 2.250 18 N HA -0.016 4.720 4.740 -0.007 0.000 0.181 18 N C 0.686 176.167 175.510 -0.049 0.000 1.017 18 N CA 0.991 54.023 53.050 -0.029 0.000 0.866 18 N CB 0.412 38.887 38.487 -0.019 0.000 0.985 18 N HN 0.775 nan 8.380 nan 0.000 0.429 19 S N -1.084 114.587 115.700 -0.049 0.000 2.587 19 S HA 0.579 5.045 4.470 -0.007 0.000 0.269 19 S C -0.929 173.646 174.600 -0.043 0.000 1.154 19 S CA -0.851 57.328 58.200 -0.036 0.000 0.824 19 S CB 2.153 65.343 63.200 -0.018 0.000 1.118 19 S HN 0.184 nan 8.310 nan 0.000 0.462 20 S N -0.269 115.428 115.700 -0.006 0.000 2.607 20 S HA 0.961 5.426 4.470 -0.007 0.000 0.273 20 S C -0.282 174.357 174.600 0.064 0.000 1.148 20 S CA -0.482 57.702 58.200 -0.027 0.000 0.833 20 S CB 1.259 64.416 63.200 -0.072 0.000 1.130 20 S HN 1.986 nan 8.310 nan 0.000 0.470 21 G N 0.423 109.293 108.800 0.116 0.000 2.667 21 G HA2 0.716 4.672 3.960 -0.007 0.000 0.298 21 G HA3 0.716 4.672 3.960 -0.007 0.000 0.298 21 G C -0.946 174.090 174.900 0.227 0.000 1.377 21 G CA -0.477 44.712 45.100 0.149 0.000 0.964 21 G HN 1.299 nan 8.290 nan 0.000 0.493 22 T N -1.931 112.748 114.554 0.209 0.000 2.933 22 T HA 0.820 5.166 4.350 -0.007 0.000 0.305 22 T C -0.593 174.205 174.700 0.163 0.000 1.092 22 T CA -0.543 61.690 62.100 0.221 0.000 1.008 22 T CB 2.062 71.130 68.868 0.335 0.000 1.102 22 T HN 1.773 nan 8.240 nan 0.000 0.469 23 A N 2.005 124.881 122.820 0.094 0.000 2.408 23 A HA 0.861 5.177 4.320 -0.007 0.000 0.295 23 A C -0.245 177.324 177.584 -0.024 0.000 1.040 23 A CA -0.664 51.420 52.037 0.079 0.000 0.707 23 A CB 1.314 20.408 19.000 0.157 0.000 1.235 23 A HN 1.946 nan 8.150 nan 0.000 0.418 24 V N -0.026 119.834 119.914 -0.090 0.000 3.141 24 V HA 1.029 5.144 4.120 -0.007 0.000 0.312 24 V C 0.492 176.572 176.094 -0.023 0.000 1.157 24 V CA -0.140 62.037 62.300 -0.205 0.000 1.041 24 V CB 1.261 32.694 31.823 -0.650 0.000 1.071 24 V HN 1.423 nan 8.190 nan 0.000 0.441 25 G N 0.019 108.775 108.800 -0.074 0.000 2.525 25 G HA2 0.560 4.516 3.960 -0.007 0.000 0.287 25 G HA3 0.560 4.516 3.960 -0.007 0.000 0.287 25 G C -1.393 173.513 174.900 0.011 0.000 1.350 25 G CA -0.692 44.406 45.100 -0.003 0.000 1.039 25 G HN 0.682 nan 8.290 nan 0.000 0.513 26 P HA -0.137 nan 4.420 nan 0.000 0.216 26 P C 1.482 178.806 177.300 0.040 0.000 1.153 26 P CA 1.378 64.508 63.100 0.049 0.000 0.848 26 P CB 0.180 31.915 31.700 0.058 0.000 0.787 27 K N 0.213 120.621 120.400 0.013 0.000 2.026 27 K HA -0.182 4.133 4.320 -0.007 0.000 0.208 27 K C 2.012 178.719 176.600 0.179 0.000 1.048 27 K CA 1.657 57.961 56.287 0.029 0.000 0.929 27 K CB -0.145 32.298 32.500 -0.096 0.000 0.713 27 K HN -0.061 nan 8.250 nan 0.000 0.439 28 E N 0.621 120.915 120.200 0.157 0.000 2.106 28 E HA -0.145 4.201 4.350 -0.007 0.000 0.192 28 E C 1.760 178.443 176.600 0.138 0.000 0.984 28 E CA 1.054 57.518 56.400 0.107 0.000 0.806 28 E CB -0.008 29.541 29.700 -0.253 0.000 0.750 28 E HN 0.248 nan 8.360 nan 0.000 0.458 29 K N 0.946 121.400 120.400 0.091 0.000 2.097 29 K HA -0.186 4.130 4.320 -0.007 0.000 0.206 29 K C 1.516 178.210 176.600 0.157 0.000 1.049 29 K CA 1.415 57.791 56.287 0.148 0.000 0.933 29 K CB 0.057 32.612 32.500 0.092 0.000 0.717 29 K HN 0.128 nan 8.250 nan 0.000 0.442 30 E N -0.032 120.244 120.200 0.126 0.000 2.371 30 E HA 0.002 4.348 4.350 -0.007 0.000 0.194 30 E C 0.898 177.569 176.600 0.118 0.000 1.012 30 E CA 0.117 56.578 56.400 0.102 0.000 0.860 30 E CB 0.253 29.995 29.700 0.071 0.000 0.811 30 E HN 0.359 nan 8.360 nan 0.000 0.502 31 G N 1.910 110.813 108.800 0.170 0.000 2.683 31 G HA2 0.016 3.971 3.960 -0.007 0.000 0.260 31 G HA3 0.016 3.971 3.960 -0.007 0.000 0.260 31 G C -1.774 173.194 174.900 0.113 0.000 1.238 31 G CA -0.873 44.325 45.100 0.163 0.000 0.934 31 G HN -0.108 nan 8.290 nan 0.000 0.534 32 P HA -0.066 nan 4.420 nan 0.000 0.218 32 P C 1.432 178.745 177.300 0.021 0.000 1.146 32 P CA 1.036 64.146 63.100 0.018 0.000 0.813 32 P CB 0.095 31.778 31.700 -0.028 0.000 0.778 33 L N -2.498 118.701 121.223 -0.040 0.000 2.640 33 L HA 0.271 4.607 4.340 -0.007 0.000 0.230 33 L C 2.388 179.088 176.870 -0.284 0.000 1.123 33 L CA 0.290 54.959 54.840 -0.286 0.000 0.900 33 L CB -0.962 40.814 42.059 -0.471 0.000 1.146 33 L HN -0.005 nan 8.230 nan 0.000 0.484 34 G N 1.370 110.270 108.800 0.167 0.000 2.547 34 G HA2 -0.338 3.618 3.960 -0.007 0.000 0.221 34 G HA3 -0.338 3.618 3.960 -0.007 0.000 0.221 34 G C 1.395 176.423 174.900 0.213 0.000 1.140 34 G CA 1.424 46.712 45.100 0.314 0.000 0.760 34 G HN 0.631 nan 8.290 nan 0.000 0.583 35 H N 0.190 119.229 119.070 -0.051 0.000 2.547 35 H HA 0.199 4.751 4.556 -0.007 0.000 0.272 35 H C 2.134 177.395 175.328 -0.113 0.000 0.989 35 H CA 0.506 56.523 56.048 -0.052 0.000 1.214 35 H CB -0.524 29.206 29.762 -0.053 0.000 1.389 35 H HN 0.403 nan 8.280 nan 0.000 0.577 36 L N -0.324 120.497 121.223 -0.671 0.000 2.446 36 L HA 0.145 4.480 4.340 -0.007 0.000 0.219 36 L C 0.225 176.833 176.870 -0.436 0.000 1.116 36 L CA -0.160 54.295 54.840 -0.641 0.000 0.844 36 L CB -0.177 41.396 42.059 -0.809 0.000 0.970 36 L HN -0.057 nan 8.230 nan 0.000 0.457 37 F N 0.670 120.566 119.950 -0.091 0.000 2.459 37 F HA 0.019 4.543 4.527 -0.007 0.000 0.346 37 F C 1.644 177.430 175.800 -0.024 0.000 1.128 37 F CA -0.319 57.657 58.000 -0.040 0.000 1.268 37 F CB 0.220 39.201 39.000 -0.031 0.000 1.161 37 F HN -0.056 nan 8.300 nan 0.000 0.583 38 D N 0.441 120.947 120.400 0.177 0.000 2.144 38 D HA -0.089 4.547 4.640 -0.007 0.000 0.200 38 D C 0.576 176.913 176.300 0.063 0.000 0.978 38 D CA 1.486 55.542 54.000 0.094 0.000 0.833 38 D CB 0.183 41.036 40.800 0.088 0.000 0.961 38 D HN 0.219 nan 8.370 nan 0.000 0.470 39 K N 0.041 120.482 120.400 0.068 0.000 2.468 39 K HA 0.327 4.643 4.320 -0.007 0.000 0.252 39 K C -1.396 175.164 176.600 -0.066 0.000 0.932 39 K CA -0.594 55.668 56.287 -0.041 0.000 0.794 39 K CB 2.241 34.715 32.500 -0.043 0.000 1.241 39 K HN -0.058 nan 8.250 nan 0.000 0.428 40 S N 1.519 117.098 115.700 -0.202 0.000 2.546 40 S HA 0.618 5.084 4.470 -0.007 0.000 0.274 40 S C -1.488 172.922 174.600 -0.317 0.000 1.121 40 S CA -0.821 57.294 58.200 -0.141 0.000 0.887 40 S CB 0.712 63.918 63.200 0.009 0.000 1.094 40 S HN 0.380 nan 8.310 nan 0.000 0.474 41 Y N 0.964 121.282 120.300 0.030 0.000 2.376 41 Y HA 0.386 4.931 4.550 -0.008 0.000 0.340 41 Y C 0.706 176.635 175.900 0.048 0.000 0.965 41 Y CA -0.859 57.268 58.100 0.046 0.000 1.078 41 Y CB 1.577 40.072 38.460 0.059 0.000 1.193 41 Y HN 0.668 nan 8.280 nan 0.000 0.452 42 D N 0.712 121.226 120.400 0.190 0.000 2.264 42 D HA -0.110 4.526 4.640 -0.007 0.000 0.208 42 D C 0.637 177.024 176.300 0.145 0.000 0.966 42 D CA 1.392 55.471 54.000 0.132 0.000 0.864 42 D CB 0.601 41.461 40.800 0.099 0.000 0.933 42 D HN 0.542 nan 8.370 nan 0.000 0.499 46 C N 1.750 121.053 119.300 0.004 0.000 4.274 46 C HA -0.224 4.232 4.460 -0.007 0.000 0.297 46 C C 0.696 175.473 174.990 -0.354 0.000 1.446 46 C CA 1.270 59.977 59.018 -0.517 0.000 2.016 46 C CB -2.617 24.591 27.740 -0.886 0.000 1.273 46 C HN 0.957 nan 8.230 nan 0.000 0.782 47 N N -2.027 116.642 118.700 -0.053 0.000 2.869 47 N HA -0.168 4.568 4.740 -0.007 0.000 0.249 47 N C -0.391 175.095 175.510 -0.040 0.000 1.104 47 N CA 1.664 54.709 53.050 -0.009 0.000 0.760 47 N CB -0.331 38.186 38.487 0.051 0.000 1.108 47 N HN 0.844 nan 8.380 nan 0.000 0.555 48 Q N -0.747 119.028 119.800 -0.043 0.000 2.416 48 Q HA 0.545 4.881 4.340 -0.007 0.000 0.279 48 Q C 0.797 176.753 176.000 -0.073 0.000 1.101 48 Q CA -0.797 54.971 55.803 -0.058 0.000 0.830 48 Q CB 1.129 29.823 28.738 -0.073 0.000 1.402 48 Q HN -0.075 nan 8.270 nan 0.000 0.445 49 K N 0.322 120.666 120.400 -0.092 0.000 2.057 49 K HA -0.047 4.269 4.320 -0.007 0.000 0.207 49 K C 0.101 176.611 176.600 -0.149 0.000 1.049 49 K CA 1.523 57.737 56.287 -0.123 0.000 0.931 49 K CB -0.073 32.368 32.500 -0.098 0.000 0.714 49 K HN 0.716 nan 8.250 nan 0.000 0.440 50 N N -3.466 115.149 118.700 -0.143 0.000 3.204 50 N HA 0.138 4.874 4.740 -0.007 0.000 0.285 50 N C 0.024 175.359 175.510 -0.291 0.000 1.536 50 N CA -0.784 52.109 53.050 -0.263 0.000 0.832 50 N CB -0.478 37.889 38.487 -0.201 0.000 1.645 50 N HN -0.040 nan 8.380 nan 0.000 0.586 51 W N -0.260 120.902 121.300 -0.230 0.000 2.388 51 W HA 0.089 4.746 4.660 -0.004 0.000 0.294 51 W C 0.437 176.730 176.519 -0.377 0.000 1.212 51 W CA 0.087 57.151 57.345 -0.469 0.000 1.271 51 W CB -0.095 29.067 29.460 -0.497 0.000 1.126 51 W HN 0.453 nan 8.180 nan 0.000 0.535 55 E N 0.544 120.748 120.200 0.006 0.000 2.150 55 E HA -0.126 4.219 4.350 -0.007 0.000 0.193 55 E C 2.008 178.614 176.600 0.009 0.000 0.985 55 E CA 1.192 57.626 56.400 0.056 0.000 0.814 55 E CB -0.060 29.665 29.700 0.041 0.000 0.752 55 E HN 0.563 nan 8.360 nan 0.000 0.466 56 R N 0.202 120.665 120.500 -0.062 0.000 2.096 56 R HA -0.141 4.195 4.340 -0.007 0.000 0.235 56 R C 2.324 178.620 176.300 -0.007 0.000 1.127 56 R CA 1.532 57.591 56.100 -0.068 0.000 0.968 56 R CB -0.096 30.023 30.300 -0.301 0.000 0.861 56 R HN -0.075 nan 8.270 nan 0.000 0.440 57 K N 0.761 121.141 120.400 -0.032 0.000 2.057 57 K HA -0.029 4.287 4.320 -0.007 0.000 0.206 57 K C 0.609 177.236 176.600 0.045 0.000 1.050 57 K CA 0.873 57.155 56.287 -0.007 0.000 0.935 57 K CB -0.240 32.218 32.500 -0.070 0.000 0.715 57 K HN -0.030 nan 8.250 nan 0.000 0.439 61 D N 1.939 122.396 120.400 0.095 0.000 2.104 61 D HA -0.126 4.510 4.640 -0.007 0.000 0.194 61 D C 1.857 178.217 176.300 0.099 0.000 0.994 61 D CA 1.816 55.882 54.000 0.111 0.000 0.830 61 D CB -0.182 40.720 40.800 0.171 0.000 0.959 61 D HN 0.267 nan 8.370 nan 0.000 0.452 62 A N 0.507 123.394 122.820 0.112 0.000 1.873 62 A HA -0.125 4.191 4.320 -0.007 0.000 0.215 62 A C 2.583 180.226 177.584 0.100 0.000 1.186 62 A CA 1.300 53.412 52.037 0.124 0.000 0.616 62 A CB -0.791 18.303 19.000 0.156 0.000 0.823 62 A HN 0.142 nan 8.150 nan 0.000 0.442 63 V N -0.039 119.924 119.914 0.081 0.000 2.287 63 V HA -0.296 3.820 4.120 -0.007 0.000 0.248 63 V C 2.784 178.885 176.094 0.012 0.000 1.053 63 V CA 2.434 64.754 62.300 0.032 0.000 1.027 63 V CB -0.780 31.027 31.823 -0.027 0.000 0.646 63 V HN 0.697 nan 8.190 nan 0.000 0.447 64 Q N 0.106 119.916 119.800 0.017 0.000 2.096 64 Q HA -0.183 4.153 4.340 -0.007 0.000 0.204 64 Q C 2.423 178.437 176.000 0.022 0.000 0.982 64 Q CA 2.268 58.079 55.803 0.013 0.000 0.850 64 Q CB -0.762 27.988 28.738 0.021 0.000 0.901 64 Q HN 0.551 nan 8.270 nan 0.000 0.422 65 S N -0.728 114.996 115.700 0.040 0.000 2.351 65 S HA -0.204 4.262 4.470 -0.007 0.000 0.220 65 S C 1.866 176.486 174.600 0.034 0.000 1.035 65 S CA 1.604 59.830 58.200 0.044 0.000 1.031 65 S CB -0.724 62.516 63.200 0.067 0.000 0.928 65 S HN 0.608 nan 8.310 nan 0.000 0.433 66 A N 1.249 124.091 122.820 0.037 0.000 1.908 66 A HA -0.063 4.252 4.320 -0.007 0.000 0.218 66 A C 2.216 179.803 177.584 0.005 0.000 1.181 66 A CA 1.650 53.699 52.037 0.020 0.000 0.627 66 A CB -0.864 18.147 19.000 0.019 0.000 0.818 66 A HN 0.573 nan 8.150 nan 0.000 0.445 67 L N -0.735 120.488 121.223 -0.001 0.000 2.046 67 L HA -0.161 4.175 4.340 -0.007 0.000 0.208 67 L C 2.899 179.766 176.870 -0.006 0.000 1.077 67 L CA 1.509 56.343 54.840 -0.010 0.000 0.747 67 L CB -0.522 41.525 42.059 -0.021 0.000 0.896 67 L HN 0.339 nan 8.230 nan 0.000 0.432 68 S N -0.109 115.591 115.700 -0.000 0.000 2.356 68 S HA -0.177 4.289 4.470 -0.007 0.000 0.223 68 S C 1.863 176.462 174.600 -0.001 0.000 1.032 68 S CA 1.273 59.473 58.200 0.001 0.000 1.005 68 S CB -0.142 63.062 63.200 0.007 0.000 0.867 68 S HN 0.354 nan 8.310 nan 0.000 0.449 69 K N 0.612 121.013 120.400 0.002 0.000 2.281 69 K HA -0.022 4.294 4.320 -0.007 0.000 0.203 69 K C 1.497 178.091 176.600 -0.011 0.000 1.046 69 K CA 0.801 57.087 56.287 -0.002 0.000 0.938 69 K CB 0.009 32.510 32.500 0.002 0.000 0.737 69 K HN 0.223 nan 8.250 nan 0.000 0.458 70 Q N 0.148 119.941 119.800 -0.012 0.000 2.194 70 Q HA 0.082 4.418 4.340 -0.007 0.000 0.214 70 Q C -0.610 175.380 176.000 -0.017 0.000 0.838 70 Q CA -0.053 55.739 55.803 -0.019 0.000 0.972 70 Q CB 0.480 29.206 28.738 -0.020 0.000 1.131 70 Q HN 0.245 nan 8.270 nan 0.000 0.498 71 N N 0.579 119.272 118.700 -0.013 0.000 2.688 71 N HA -0.196 4.540 4.740 -0.007 0.000 0.258 71 N C -1.301 174.201 175.510 -0.012 0.000 1.016 71 N CA 0.294 53.337 53.050 -0.011 0.000 0.747 71 N CB -0.760 37.720 38.487 -0.012 0.000 0.895 71 N HN 0.198 nan 8.380 nan 0.000 0.543 72 L N -0.346 120.870 121.223 -0.013 0.000 2.319 72 L HA 0.587 4.922 4.340 -0.007 0.000 0.267 72 L C 0.360 177.220 176.870 -0.016 0.000 1.011 72 L CA -0.977 53.855 54.840 -0.014 0.000 0.818 72 L CB 1.448 43.498 42.059 -0.015 0.000 1.316 72 L HN -0.048 nan 8.230 nan 0.000 0.432 73 K N 0.825 121.215 120.400 -0.017 0.000 2.221 73 K HA 0.270 4.586 4.320 -0.007 0.000 0.243 73 K C 0.504 177.086 176.600 -0.030 0.000 0.968 73 K CA -0.730 55.545 56.287 -0.021 0.000 0.846 73 K CB 1.955 34.445 32.500 -0.016 0.000 1.141 73 K HN 0.502 nan 8.250 nan 0.000 0.434 74 K N 0.398 120.774 120.400 -0.040 0.000 2.113 74 K HA -0.214 4.101 4.320 -0.007 0.000 0.208 74 K C 0.715 177.292 176.600 -0.039 0.000 1.047 74 K CA 1.775 58.026 56.287 -0.059 0.000 0.928 74 K CB -0.006 32.452 32.500 -0.071 0.000 0.716 74 K HN 0.388 nan 8.250 nan 0.000 0.446 75 E N 1.263 121.448 120.200 -0.025 0.000 2.333 75 E HA -0.113 4.233 4.350 -0.007 0.000 0.198 75 E C 1.126 177.723 176.600 -0.005 0.000 1.007 75 E CA 1.084 57.477 56.400 -0.012 0.000 0.845 75 E CB -0.041 29.653 29.700 -0.009 0.000 0.766 75 E HN 0.371 nan 8.360 nan 0.000 0.507 76 D N -0.171 120.223 120.400 -0.009 0.000 2.355 76 D HA -0.025 4.610 4.640 -0.007 0.000 0.218 76 D C 0.137 176.440 176.300 0.005 0.000 1.004 76 D CA 0.415 54.413 54.000 -0.003 0.000 0.880 76 D CB 0.342 41.138 40.800 -0.006 0.000 0.911 76 D HN 0.132 nan 8.370 nan 0.000 0.528 77 I N 1.286 121.857 120.570 0.003 0.000 2.392 77 I HA 0.093 4.259 4.170 -0.007 0.000 0.295 77 I C 1.052 177.194 176.117 0.042 0.000 0.985 77 I CA -0.392 60.919 61.300 0.020 0.000 1.221 77 I CB 1.719 39.719 38.000 0.000 0.000 1.366 77 I HN -0.281 nan 8.210 nan 0.000 0.467 78 D N 3.849 124.287 120.400 0.063 0.000 2.277 78 D HA 0.154 4.789 4.640 -0.007 0.000 0.209 78 D C 0.279 176.646 176.300 0.112 0.000 0.970 78 D CA 1.146 55.193 54.000 0.078 0.000 0.874 78 D CB 1.079 41.924 40.800 0.075 0.000 0.982 78 D HN 0.333 nan 8.370 nan 0.000 0.504 79 I N -0.533 120.122 120.570 0.142 0.000 2.827 79 I HA 0.343 4.509 4.170 -0.007 0.000 0.298 79 I C -2.085 174.214 176.117 0.304 0.000 1.235 79 I CA -1.003 60.415 61.300 0.196 0.000 1.021 79 I CB 2.632 40.721 38.000 0.148 0.000 1.259 79 I HN -0.330 nan 8.210 nan 0.000 0.427 80 F N 7.940 127.994 119.950 0.173 0.000 2.499 80 F HA 0.681 5.204 4.527 -0.007 0.000 0.333 80 F C -1.869 174.107 175.800 0.292 0.000 1.138 80 F CA -1.247 56.893 58.000 0.232 0.000 0.945 80 F CB 1.214 40.374 39.000 0.267 0.000 1.181 80 F HN 0.225 nan 8.300 nan 0.000 0.435 81 L N 5.946 127.253 121.223 0.141 0.000 2.305 81 L HA 0.868 5.204 4.340 -0.007 0.000 0.284 81 L C -0.463 176.291 176.870 -0.193 0.000 1.013 81 L CA -0.162 54.639 54.840 -0.065 0.000 0.819 81 L CB 1.359 43.440 42.059 0.036 0.000 1.227 81 L HN 0.813 nan 8.230 nan 0.000 0.417 82 A N 2.492 125.162 122.820 -0.250 0.000 2.599 82 A HA 0.962 5.277 4.320 -0.007 0.000 0.290 82 A C -0.847 176.713 177.584 -0.039 0.000 1.101 82 A CA -0.079 51.861 52.037 -0.162 0.000 0.674 82 A CB 1.696 20.433 19.000 -0.438 0.000 1.277 82 A HN 0.708 nan 8.150 nan 0.000 0.419 83 G N 0.034 108.837 108.800 0.005 0.000 2.673 83 G HA2 0.588 4.544 3.960 -0.007 0.000 0.292 83 G HA3 0.588 4.544 3.960 -0.007 0.000 0.292 83 G C -2.238 172.659 174.900 -0.004 0.000 1.450 83 G CA -0.594 44.508 45.100 0.003 0.000 0.837 83 G HN 0.605 nan 8.290 nan 0.000 0.505 84 D N 0.557 120.936 120.400 -0.034 0.000 2.252 84 D HA 0.290 4.926 4.640 -0.007 0.000 0.245 84 D C 1.263 177.486 176.300 -0.128 0.000 1.009 84 D CA -0.712 53.260 54.000 -0.047 0.000 0.870 84 D CB 2.824 43.609 40.800 -0.026 0.000 1.251 84 D HN 0.188 nan 8.370 nan 0.000 0.460 85 L N 1.356 122.508 121.223 -0.119 0.000 2.127 85 L HA -0.123 4.213 4.340 -0.007 0.000 0.211 85 L C 1.941 178.671 176.870 -0.233 0.000 1.089 85 L CA 1.515 56.250 54.840 -0.174 0.000 0.757 85 L CB -0.269 41.717 42.059 -0.122 0.000 0.899 85 L HN 0.453 nan 8.230 nan 0.000 0.434 86 L N -0.901 120.217 121.223 -0.175 0.000 2.217 86 L HA -0.124 4.212 4.340 -0.007 0.000 0.211 86 L C 0.612 177.366 176.870 -0.193 0.000 1.107 86 L CA 1.031 55.766 54.840 -0.174 0.000 0.783 86 L CB -0.439 41.558 42.059 -0.105 0.000 0.919 86 L HN 0.484 nan 8.230 nan 0.000 0.442 87 N N -0.031 118.548 118.700 -0.201 0.000 2.735 87 N HA -0.265 4.471 4.740 -0.007 0.000 0.248 87 N C 0.416 175.889 175.510 -0.061 0.000 1.083 87 N CA 0.348 53.292 53.050 -0.176 0.000 0.703 87 N CB -0.774 37.514 38.487 -0.331 0.000 1.005 87 N HN 0.474 nan 8.380 nan 0.000 0.550 88 Q N -0.318 119.459 119.800 -0.039 0.000 2.179 88 Q HA 0.207 4.543 4.340 -0.007 0.000 0.213 88 Q C -0.101 175.911 176.000 0.020 0.000 0.833 88 Q CA -0.348 55.453 55.803 -0.004 0.000 0.990 88 Q CB 0.517 29.248 28.738 -0.011 0.000 1.132 88 Q HN 0.335 nan 8.270 nan 0.000 0.493 89 N N -0.770 117.949 118.700 0.031 0.000 2.782 89 N HA -0.165 4.570 4.740 -0.007 0.000 0.251 89 N C 0.433 175.987 175.510 0.074 0.000 1.101 89 N CA 0.812 53.902 53.050 0.068 0.000 0.764 89 N CB -1.451 37.081 38.487 0.074 0.000 1.122 89 N HN 0.131 nan 8.380 nan 0.000 0.561 90 V N -0.990 118.951 119.914 0.046 0.000 2.492 90 V HA -0.021 4.095 4.120 -0.007 0.000 0.241 90 V C 2.045 178.163 176.094 0.040 0.000 1.041 90 V CA 2.058 64.376 62.300 0.031 0.000 1.057 90 V CB -0.144 31.671 31.823 -0.013 0.000 0.711 90 V HN 0.319 nan 8.190 nan 0.000 0.468 91 T N 0.450 115.031 114.554 0.045 0.000 2.914 91 T HA 0.144 4.490 4.350 -0.007 0.000 0.240 91 T C 2.118 176.901 174.700 0.138 0.000 1.025 91 T CA 1.124 63.263 62.100 0.066 0.000 1.198 91 T CB -0.531 68.360 68.868 0.040 0.000 0.892 91 T HN 0.413 nan 8.240 nan 0.000 0.417 92 A N 2.731 125.623 122.820 0.121 0.000 1.917 92 A HA -0.222 4.094 4.320 -0.007 0.000 0.219 92 A C 2.197 179.790 177.584 0.015 0.000 1.182 92 A CA 1.829 53.936 52.037 0.118 0.000 0.633 92 A CB -0.898 18.197 19.000 0.159 0.000 0.819 92 A HN 0.399 nan 8.150 nan 0.000 0.448 93 N N -1.571 117.188 118.700 0.098 0.000 2.120 93 N HA -0.183 4.552 4.740 -0.007 0.000 0.188 93 N C 1.592 177.140 175.510 0.063 0.000 1.024 93 N CA 1.783 54.871 53.050 0.063 0.000 0.852 93 N CB -0.626 37.966 38.487 0.176 0.000 1.003 93 N HN 0.716 nan 8.380 nan 0.000 0.424 94 Y N 1.615 121.933 120.300 0.031 0.000 2.200 94 Y HA -0.134 4.413 4.550 -0.006 0.000 0.290 94 Y C 2.202 178.179 175.900 0.127 0.000 1.137 94 Y CA 1.170 59.324 58.100 0.090 0.000 1.163 94 Y CB -0.261 38.240 38.460 0.069 0.000 0.988 94 Y HN -0.199 nan 8.280 nan 0.000 0.518 95 V N 0.400 120.448 119.914 0.223 0.000 2.427 95 V HA -0.272 3.844 4.120 -0.007 0.000 0.248 95 V C 2.649 178.747 176.094 0.007 0.000 1.051 95 V CA 1.629 63.996 62.300 0.112 0.000 1.048 95 V CB -1.506 30.424 31.823 0.177 0.000 0.666 95 V HN 0.557 nan 8.190 nan 0.000 0.456 96 A N 0.293 123.087 122.820 -0.042 0.000 1.902 96 A HA -0.252 4.063 4.320 -0.007 0.000 0.217 96 A C 2.419 179.926 177.584 -0.128 0.000 1.181 96 A CA 2.034 53.973 52.037 -0.165 0.000 0.623 96 A CB -0.568 17.903 19.000 -0.883 0.000 0.818 96 A HN 0.499 nan 8.150 nan 0.000 0.443 97 R N -1.262 119.168 120.500 -0.117 0.000 2.081 97 R HA -0.212 4.124 4.340 -0.007 0.000 0.235 97 R C 2.008 178.201 176.300 -0.178 0.000 1.131 97 R CA 2.049 58.072 56.100 -0.129 0.000 0.960 97 R CB -0.456 29.749 30.300 -0.158 0.000 0.856 97 R HN 0.651 nan 8.270 nan 0.000 0.436 98 H N 0.109 119.036 119.070 -0.238 0.000 2.387 98 H HA -0.045 4.507 4.556 -0.007 0.000 0.299 98 H C 1.899 177.136 175.328 -0.152 0.000 1.090 98 H CA 1.828 57.750 56.048 -0.211 0.000 1.332 98 H CB -0.012 29.598 29.762 -0.254 0.000 1.386 98 H HN 0.167 nan 8.280 nan 0.000 0.516 99 L N 0.055 121.247 121.223 -0.052 0.000 2.217 99 L HA -0.088 4.248 4.340 -0.007 0.000 0.211 99 L C 0.848 177.669 176.870 -0.082 0.000 1.107 99 L CA 0.744 55.519 54.840 -0.109 0.000 0.783 99 L CB -0.108 41.798 42.059 -0.254 0.000 0.919 99 L HN 0.252 nan 8.230 nan 0.000 0.442 100 K N -0.389 119.973 120.400 -0.064 0.000 3.274 100 K HA -0.201 4.115 4.320 -0.007 0.000 0.300 100 K C -0.015 176.590 176.600 0.010 0.000 1.230 100 K CA 0.664 56.934 56.287 -0.029 0.000 0.884 100 K CB -1.961 30.518 32.500 -0.035 0.000 1.242 100 K HN 0.307 nan 8.250 nan 0.000 0.467 101 I N 1.695 122.275 120.570 0.017 0.000 2.428 101 I HA 0.138 4.304 4.170 -0.007 0.000 0.289 101 I C -1.865 174.367 176.117 0.191 0.000 1.019 101 I CA -2.348 59.001 61.300 0.080 0.000 1.351 101 I CB 0.496 38.528 38.000 0.054 0.000 1.412 101 I HN -0.223 nan 8.210 nan 0.000 0.513 102 P HA -0.063 nan 4.420 nan 0.000 0.262 102 P C -0.979 176.518 177.300 0.329 0.000 1.182 102 P CA 0.380 63.600 63.100 0.201 0.000 0.761 102 P CB 0.142 31.925 31.700 0.138 0.000 0.795 103 F N 4.858 124.877 119.950 0.116 0.000 2.493 103 F HA 0.496 5.019 4.527 -0.007 0.000 0.329 103 F C -1.310 174.510 175.800 0.033 0.000 1.126 103 F CA -1.184 56.882 58.000 0.111 0.000 0.937 103 F CB 1.009 40.094 39.000 0.140 0.000 1.146 103 F HN 0.051 nan 8.300 nan 0.000 0.442 104 L N 7.200 128.144 121.223 -0.464 0.000 2.318 104 L HA 0.350 4.686 4.340 -0.007 0.000 0.277 104 L C -0.627 175.717 176.870 -0.878 0.000 1.008 104 L CA -0.699 53.826 54.840 -0.525 0.000 0.846 104 L CB 1.328 43.256 42.059 -0.219 0.000 1.220 104 L HN 0.670 nan 8.230 nan 0.000 0.423 105 C N 5.435 124.130 119.300 -1.008 0.000 2.435 105 C HA 0.579 5.034 4.460 -0.007 0.000 0.375 105 C C 0.269 175.084 174.990 -0.293 0.000 1.281 105 C CA -0.510 58.040 59.018 -0.779 0.000 1.963 105 C CB -0.266 27.131 27.740 -0.572 0.000 2.490 105 C HN 0.667 nan 8.230 nan 0.000 0.557 106 L N 5.080 126.205 121.223 -0.162 0.000 2.334 106 L HA 0.505 4.841 4.340 -0.007 0.000 0.272 106 L C -0.151 176.749 176.870 0.051 0.000 1.020 106 L CA -0.702 54.119 54.840 -0.032 0.000 0.812 106 L CB 1.057 43.105 42.059 -0.019 0.000 1.264 106 L HN 0.592 nan 8.230 nan 0.000 0.439 107 F N 0.864 120.791 119.950 -0.038 0.000 2.495 107 F HA 0.415 4.938 4.527 -0.006 0.000 0.365 107 F C 0.864 176.657 175.800 -0.013 0.000 1.090 107 F CA -0.439 57.547 58.000 -0.023 0.000 1.235 107 F CB 0.864 39.853 39.000 -0.018 0.000 1.119 107 F HN 0.386 nan 8.300 nan 0.000 0.562 108 G N 4.074 112.541 108.800 -0.554 0.000 2.403 108 G HA2 0.571 4.527 3.960 -0.007 0.000 0.259 108 G HA3 0.571 4.527 3.960 -0.007 0.000 0.259 108 G C -1.158 173.511 174.900 -0.385 0.000 1.244 108 G CA 0.188 45.064 45.100 -0.374 0.000 0.849 108 G HN 1.131 nan 8.290 nan 0.000 0.532 109 A N 0.924 123.660 122.820 -0.141 0.000 2.566 109 A HA 0.459 4.775 4.320 -0.007 0.000 0.290 109 A C 0.728 178.297 177.584 -0.025 0.000 1.071 109 A CA -0.208 51.789 52.037 -0.066 0.000 0.658 109 A CB 0.122 19.150 19.000 0.047 0.000 1.285 109 A HN 0.897 nan 8.150 nan 0.000 0.427 110 C N 0.698 119.991 119.300 -0.012 0.000 2.430 110 C HA 0.010 4.466 4.460 -0.007 0.000 0.288 110 C C 2.545 177.541 174.990 0.010 0.000 1.448 110 C CA 1.575 60.588 59.018 -0.008 0.000 1.784 110 C CB -1.559 26.179 27.740 -0.004 0.000 1.776 110 C HN 0.923 nan 8.230 nan 0.000 0.547 111 S N -0.476 115.246 115.700 0.037 0.000 2.558 111 S HA -0.063 4.403 4.470 -0.007 0.000 0.217 111 S C 1.325 176.016 174.600 0.151 0.000 0.975 111 S CA 0.909 59.157 58.200 0.079 0.000 0.912 111 S CB -0.698 62.529 63.200 0.045 0.000 0.776 111 S HN 0.588 nan 8.310 nan 0.000 0.526 112 T N 3.272 117.888 114.554 0.102 0.000 2.881 112 T HA -0.031 4.315 4.350 -0.007 0.000 0.270 112 T C 1.402 176.161 174.700 0.099 0.000 1.068 112 T CA 1.031 63.189 62.100 0.097 0.000 1.131 112 T CB -0.544 68.353 68.868 0.048 0.000 0.871 112 T HN 0.778 nan 8.240 nan 0.000 0.479 116 S N 1.207 116.949 115.700 0.070 0.000 2.382 116 S HA -0.097 4.369 4.470 -0.007 0.000 0.228 116 S C 1.955 176.638 174.600 0.138 0.000 1.027 116 S CA 1.317 59.573 58.200 0.094 0.000 0.991 116 S CB -0.451 62.816 63.200 0.113 0.000 0.823 116 S HN 0.385 nan 8.310 nan 0.000 0.469 117 I N 2.121 122.800 120.570 0.182 0.000 2.353 117 I HA -0.075 4.091 4.170 -0.007 0.000 0.248 117 I C 3.053 179.270 176.117 0.167 0.000 1.119 117 I CA 0.925 62.347 61.300 0.203 0.000 1.417 117 I CB -0.631 37.557 38.000 0.313 0.000 1.078 117 I HN 0.416 nan 8.210 nan 0.000 0.421 118 A N 1.240 124.157 122.820 0.162 0.000 1.883 118 A HA -0.190 4.126 4.320 -0.007 0.000 0.217 118 A C 2.278 180.116 177.584 0.423 0.000 1.186 118 A CA 1.613 53.796 52.037 0.243 0.000 0.624 118 A CB -0.826 18.182 19.000 0.015 0.000 0.822 118 A HN 0.369 nan 8.150 nan 0.000 0.444 119 I N -0.349 120.401 120.570 0.299 0.000 2.252 119 I HA -0.206 3.960 4.170 -0.007 0.000 0.245 119 I C 2.676 178.892 176.117 0.165 0.000 1.102 119 I CA 1.347 62.819 61.300 0.287 0.000 1.385 119 I CB -0.337 37.754 38.000 0.152 0.000 1.064 119 I HN 0.223 nan 8.210 nan 0.000 0.414 120 S N 0.435 116.211 115.700 0.127 0.000 2.370 120 S HA -0.182 4.284 4.470 -0.007 0.000 0.226 120 S C 2.221 176.837 174.600 0.027 0.000 1.033 120 S CA 1.799 60.050 58.200 0.086 0.000 1.011 120 S CB -0.234 63.027 63.200 0.102 0.000 0.852 120 S HN 0.393 nan 8.310 nan 0.000 0.457 121 S N 1.609 117.294 115.700 -0.024 0.000 2.368 121 S HA -0.023 4.442 4.470 -0.007 0.000 0.225 121 S C 2.253 176.693 174.600 -0.267 0.000 1.030 121 S CA 0.958 58.976 58.200 -0.303 0.000 0.999 121 S CB -0.482 62.349 63.200 -0.615 0.000 0.844 121 S HN 0.616 nan 8.310 nan 0.000 0.459 122 A N 1.352 124.201 122.820 0.049 0.000 1.930 122 A HA 0.053 4.369 4.320 -0.007 0.000 0.217 122 A C 2.087 179.696 177.584 0.041 0.000 1.175 122 A CA 0.985 53.065 52.037 0.072 0.000 0.627 122 A CB -0.631 18.246 19.000 -0.206 0.000 0.815 122 A HN 0.449 nan 8.150 nan 0.000 0.443 123 L N -0.727 120.529 121.223 0.055 0.000 2.093 123 L HA -0.135 4.201 4.340 -0.007 0.000 0.208 123 L C 2.434 179.406 176.870 0.170 0.000 1.085 123 L CA 1.071 56.001 54.840 0.150 0.000 0.755 123 L CB -0.492 41.625 42.059 0.097 0.000 0.904 123 L HN 0.361 nan 8.230 nan 0.000 0.435 124 I N -0.063 120.542 120.570 0.057 0.000 2.202 124 I HA -0.284 3.882 4.170 -0.007 0.000 0.242 124 I C 2.128 178.244 176.117 -0.001 0.000 1.091 124 I CA 1.467 62.779 61.300 0.019 0.000 1.368 124 I CB -0.256 37.726 38.000 -0.029 0.000 1.058 124 I HN 0.230 nan 8.210 nan 0.000 0.410 125 D N 0.678 121.064 120.400 -0.024 0.000 2.219 125 D HA -0.113 4.523 4.640 -0.007 0.000 0.205 125 D C 2.044 178.363 176.300 0.031 0.000 0.970 125 D CA 1.236 55.243 54.000 0.011 0.000 0.851 125 D CB -0.045 40.807 40.800 0.086 0.000 0.943 125 D HN 0.280 nan 8.370 nan 0.000 0.488 126 G N -1.561 107.279 108.800 0.067 0.000 2.985 126 G HA2 0.269 4.225 3.960 -0.007 0.000 0.209 126 G HA3 0.269 4.225 3.960 -0.007 0.000 0.209 126 G C 1.115 175.865 174.900 -0.249 0.000 1.165 126 G CA 0.290 45.411 45.100 0.036 0.000 0.776 126 G HN 0.496 nan 8.290 nan 0.000 0.541 127 G N -0.683 108.010 108.800 -0.179 0.000 2.132 127 G HA2 -0.277 3.679 3.960 -0.007 0.000 0.228 127 G HA3 -0.277 3.679 3.960 -0.007 0.000 0.228 127 G C 0.623 175.302 174.900 -0.368 0.000 1.000 127 G CA 0.308 45.240 45.100 -0.279 0.000 0.693 127 G HN 0.378 nan 8.290 nan 0.000 0.515 128 F N 0.735 120.677 119.950 -0.013 0.000 2.749 128 F HA 0.629 5.151 4.527 -0.007 0.000 0.300 128 F C 1.406 177.209 175.800 0.005 0.000 1.103 128 F CA 0.762 58.758 58.000 -0.006 0.000 1.342 128 F CB 0.757 39.750 39.000 -0.012 0.000 1.098 128 F HN 0.561 nan 8.300 nan 0.000 0.586 129 A N 0.004 122.908 122.820 0.140 0.000 2.566 129 A HA 0.413 4.728 4.320 -0.007 0.000 0.297 129 A C 0.478 178.094 177.584 0.054 0.000 1.059 129 A CA -0.698 51.398 52.037 0.098 0.000 0.691 129 A CB 1.452 20.520 19.000 0.112 0.000 1.282 129 A HN 0.057 nan 8.150 nan 0.000 0.401 130 K N 0.603 121.029 120.400 0.042 0.000 2.128 130 K HA 0.162 4.478 4.320 -0.007 0.000 0.202 130 K C 0.288 176.909 176.600 0.035 0.000 1.050 130 K CA 0.762 57.067 56.287 0.029 0.000 0.966 130 K CB 0.125 32.637 32.500 0.021 0.000 0.759 130 K HN 0.699 nan 8.250 nan 0.000 0.454 131 R N -0.156 120.369 120.500 0.043 0.000 2.744 131 R HA 0.546 4.882 4.340 -0.007 0.000 0.279 131 R C -1.480 174.859 176.300 0.065 0.000 0.977 131 R CA -0.761 55.367 56.100 0.046 0.000 0.906 131 R CB 2.222 32.542 30.300 0.034 0.000 1.197 131 R HN 0.133 nan 8.270 nan 0.000 0.463 132 A N 2.121 124.985 122.820 0.074 0.000 2.413 132 A HA 0.711 5.027 4.320 -0.007 0.000 0.307 132 A C -1.647 176.013 177.584 0.125 0.000 1.087 132 A CA -0.645 51.459 52.037 0.112 0.000 0.750 132 A CB 1.621 20.687 19.000 0.110 0.000 1.296 132 A HN 0.510 nan 8.150 nan 0.000 0.423 133 L N 1.293 122.635 121.223 0.199 0.000 2.362 133 L HA 0.868 5.204 4.340 -0.007 0.000 0.275 133 L C -0.160 176.961 176.870 0.417 0.000 0.998 133 L CA -0.101 54.880 54.840 0.234 0.000 0.820 133 L CB 1.630 43.762 42.059 0.122 0.000 1.270 133 L HN 1.085 nan 8.230 nan 0.000 0.415 134 A N 4.047 127.070 122.820 0.338 0.000 2.393 134 A HA 1.019 5.335 4.320 -0.007 0.000 0.306 134 A C -1.117 176.688 177.584 0.368 0.000 1.050 134 A CA 0.090 52.326 52.037 0.333 0.000 0.724 134 A CB 1.543 20.690 19.000 0.245 0.000 1.248 134 A HN 1.340 nan 8.150 nan 0.000 0.424 135 A N 1.053 124.082 122.820 0.348 0.000 2.606 135 A HA 0.965 5.281 4.320 -0.007 0.000 0.293 135 A C -0.356 177.352 177.584 0.208 0.000 1.082 135 A CA 0.076 52.313 52.037 0.334 0.000 0.685 135 A CB 1.321 20.581 19.000 0.435 0.000 1.284 135 A HN 2.155 nan 8.150 nan 0.000 0.408 136 T N -1.524 113.134 114.554 0.174 0.000 2.841 136 T HA 0.917 5.263 4.350 -0.007 0.000 0.296 136 T C -0.342 174.403 174.700 0.075 0.000 1.166 136 T CA 0.009 62.165 62.100 0.093 0.000 1.007 136 T CB 1.382 70.280 68.868 0.051 0.000 1.253 136 T HN 2.297 nan 8.240 nan 0.000 0.511 137 S N -0.254 115.468 115.700 0.037 0.000 2.615 137 S HA 0.896 5.362 4.470 -0.007 0.000 0.269 137 S C -1.028 173.569 174.600 -0.005 0.000 1.161 137 S CA -0.362 57.852 58.200 0.023 0.000 0.817 137 S CB 1.343 64.574 63.200 0.052 0.000 1.131 137 S HN 2.073 nan 8.310 nan 0.000 0.467 138 S N 0.421 116.114 115.700 -0.012 0.000 2.587 138 S HA 0.683 5.149 4.470 -0.007 0.000 0.269 138 S C -1.800 172.798 174.600 -0.003 0.000 1.154 138 S CA -0.763 57.425 58.200 -0.019 0.000 0.824 138 S CB 1.591 64.763 63.200 -0.046 0.000 1.118 138 S HN 1.127 nan 8.310 nan 0.000 0.462 139 H N 0.980 119.982 119.070 -0.114 0.000 2.934 139 H HA 0.431 4.982 4.556 -0.008 0.000 0.340 139 H C 0.376 175.568 175.328 -0.228 0.000 1.008 139 H CA -0.453 55.495 56.048 -0.167 0.000 1.317 139 H CB 2.059 31.720 29.762 -0.169 0.000 1.670 139 H HN 0.783 nan 8.280 nan 0.000 0.516 140 N N 3.197 121.706 118.700 -0.319 0.000 2.272 140 N HA -0.131 4.605 4.740 -0.007 0.000 0.185 140 N C 1.652 177.022 175.510 -0.233 0.000 1.014 140 N CA 1.731 54.641 53.050 -0.234 0.000 0.870 140 N CB 0.105 38.429 38.487 -0.272 0.000 0.975 140 N HN 0.624 nan 8.380 nan 0.000 0.433 141 A N -1.201 121.435 122.820 -0.306 0.000 2.119 141 A HA -0.031 4.284 4.320 -0.007 0.000 0.217 141 A C 1.912 179.230 177.584 -0.442 0.000 1.153 141 A CA 1.868 53.512 52.037 -0.656 0.000 0.692 141 A CB -0.519 17.306 19.000 -1.958 0.000 0.799 141 A HN 0.541 nan 8.150 nan 0.000 0.458 142 T N -5.427 108.976 114.554 -0.251 0.000 3.004 142 T HA 0.492 4.838 4.350 -0.007 0.000 0.266 142 T C 1.617 176.276 174.700 -0.069 0.000 0.986 142 T CA 0.810 62.830 62.100 -0.133 0.000 0.902 142 T CB 0.078 68.884 68.868 -0.103 0.000 1.118 142 T HN 0.399 nan 8.240 nan 0.000 0.522 143 A N 1.926 124.712 122.820 -0.058 0.000 2.019 143 A HA -0.045 4.271 4.320 -0.007 0.000 0.219 143 A C 2.164 179.775 177.584 0.046 0.000 1.164 143 A CA 1.782 53.804 52.037 -0.026 0.000 0.644 143 A CB -0.716 18.282 19.000 -0.003 0.000 0.805 143 A HN 0.494 nan 8.150 nan 0.000 0.449 144 E N 0.392 120.642 120.200 0.083 0.000 2.333 144 E HA -0.116 4.230 4.350 -0.007 0.000 0.198 144 E C 1.856 178.553 176.600 0.161 0.000 1.007 144 E CA 0.841 57.368 56.400 0.211 0.000 0.845 144 E CB -0.298 29.460 29.700 0.096 0.000 0.766 144 E HN 0.631 nan 8.360 nan 0.000 0.507 145 R N -0.295 120.215 120.500 0.016 0.000 2.316 145 R HA -0.026 4.310 4.340 -0.007 0.000 0.202 145 R C 1.970 178.171 176.300 -0.164 0.000 1.029 145 R CA 0.816 56.890 56.100 -0.044 0.000 1.018 145 R CB -0.026 30.255 30.300 -0.033 0.000 0.888 145 R HN 0.354 nan 8.270 nan 0.000 0.471 146 Q N -0.506 119.109 119.800 -0.307 0.000 2.224 146 Q HA -0.083 4.252 4.340 -0.007 0.000 0.203 146 Q C 0.796 176.440 176.000 -0.594 0.000 0.970 146 Q CA 1.222 56.688 55.803 -0.563 0.000 0.865 146 Q CB 0.119 28.259 28.738 -0.996 0.000 0.922 146 Q HN 0.381 nan 8.270 nan 0.000 0.445 147 F N 0.144 120.029 119.950 -0.108 0.000 2.721 147 F HA 0.228 4.751 4.527 -0.008 0.000 0.301 147 F C 0.670 176.383 175.800 -0.144 0.000 1.096 147 F CA -0.366 57.571 58.000 -0.105 0.000 1.308 147 F CB 0.545 39.505 39.000 -0.067 0.000 1.086 147 F HN -0.069 nan 8.300 nan 0.000 0.587 148 R N -1.985 118.485 120.500 -0.051 0.000 2.716 148 R HA 0.454 4.790 4.340 -0.007 0.000 0.271 148 R C -1.985 174.196 176.300 -0.198 0.000 1.028 148 R CA -0.889 55.144 56.100 -0.112 0.000 0.883 148 R CB 0.917 31.240 30.300 0.039 0.000 1.250 148 R HN -0.153 nan 8.270 nan 0.000 0.465 149 Y N 0.128 120.477 120.300 0.082 0.000 2.403 149 Y HA 0.492 5.037 4.550 -0.008 0.000 0.323 149 Y C -2.002 173.971 175.900 0.121 0.000 1.226 149 Y CA -2.601 55.556 58.100 0.095 0.000 1.235 149 Y CB 0.909 39.431 38.460 0.104 0.000 1.248 149 Y HN 0.449 nan 8.280 nan 0.000 0.489 150 P HA 0.049 nan 4.420 nan 0.000 0.269 150 P C 0.537 177.951 177.300 0.190 0.000 1.209 150 P CA 0.285 63.537 63.100 0.253 0.000 0.776 150 P CB 0.653 32.555 31.700 0.337 0.000 0.876 151 T N 0.651 115.261 114.554 0.094 0.000 2.699 151 T HA -0.234 4.112 4.350 -0.007 0.000 0.268 151 T C 1.516 176.199 174.700 -0.030 0.000 1.036 151 T CA 1.651 63.776 62.100 0.042 0.000 1.147 151 T CB -0.540 68.339 68.868 0.018 0.000 0.862 151 T HN 0.607 nan 8.240 nan 0.000 0.446 152 E N 0.225 120.342 120.200 -0.138 0.000 2.171 152 E HA -0.187 4.159 4.350 -0.007 0.000 0.197 152 E C 0.385 176.700 176.600 -0.475 0.000 0.997 152 E CA 1.184 57.354 56.400 -0.384 0.000 0.810 152 E CB -0.086 29.218 29.700 -0.660 0.000 0.738 152 E HN 0.689 nan 8.360 nan 0.000 0.467 153 Y N -0.937 119.376 120.300 0.021 0.000 2.756 153 Y HA 0.379 4.924 4.550 -0.008 0.000 0.300 153 Y C 0.995 176.877 175.900 -0.029 0.000 1.113 153 Y CA 0.081 58.170 58.100 -0.018 0.000 1.291 153 Y CB 0.981 39.416 38.460 -0.042 0.000 1.175 153 Y HN 0.155 nan 8.280 nan 0.000 0.534 154 G N -0.269 108.581 108.800 0.083 0.000 2.136 154 G HA2 -0.223 3.732 3.960 -0.007 0.000 0.242 154 G HA3 -0.223 3.732 3.960 -0.007 0.000 0.242 154 G C 0.645 175.624 174.900 0.132 0.000 0.989 154 G CA -0.126 45.019 45.100 0.075 0.000 0.682 154 G HN 0.796 nan 8.290 nan 0.000 0.522 155 G N -1.056 107.857 108.800 0.187 0.000 2.572 155 G HA2 0.572 4.528 3.960 -0.007 0.000 0.261 155 G HA3 0.572 4.528 3.960 -0.007 0.000 0.261 155 G C -0.168 174.817 174.900 0.141 0.000 1.197 155 G CA -0.117 45.127 45.100 0.240 0.000 0.870 155 G HN 0.512 nan 8.290 nan 0.000 0.548 156 Q N -0.621 119.253 119.800 0.123 0.000 2.359 156 Q HA 0.251 4.587 4.340 -0.007 0.000 0.274 156 Q C -0.633 175.402 176.000 0.059 0.000 1.074 156 Q CA -0.894 54.955 55.803 0.077 0.000 0.810 156 Q CB 2.892 31.670 28.738 0.067 0.000 1.342 156 Q HN 0.624 nan 8.270 nan 0.000 0.427 157 K N 3.386 123.809 120.400 0.039 0.000 2.412 157 K HA 0.094 4.410 4.320 -0.007 0.000 0.284 157 K C -1.521 175.085 176.600 0.010 0.000 1.046 157 K CA -0.952 55.348 56.287 0.022 0.000 0.999 157 K CB 0.589 33.094 32.500 0.009 0.000 0.941 157 K HN 0.328 nan 8.250 nan 0.000 0.474 158 P HA 0.067 nan 4.420 nan 0.000 0.229 158 P C 0.245 177.516 177.300 -0.048 0.000 1.160 158 P CA 0.465 63.557 63.100 -0.013 0.000 0.777 158 P CB 0.331 32.023 31.700 -0.013 0.000 0.814 159 G N -1.755 107.009 108.800 -0.060 0.000 2.346 159 G HA2 0.300 4.256 3.960 -0.007 0.000 0.294 159 G HA3 0.300 4.256 3.960 -0.007 0.000 0.294 159 G C -0.628 174.214 174.900 -0.098 0.000 1.294 159 G CA -0.388 44.667 45.100 -0.075 0.000 0.962 159 G HN 0.278 nan 8.290 nan 0.000 0.508 160 T N -0.138 114.357 114.554 -0.098 0.000 2.831 160 T HA 0.674 5.020 4.350 -0.007 0.000 0.291 160 T C 0.952 175.563 174.700 -0.148 0.000 0.981 160 T CA 1.564 63.603 62.100 -0.100 0.000 1.174 160 T CB -0.021 68.796 68.868 -0.084 0.000 0.929 160 T HN 2.251 nan 8.240 nan 0.000 0.532 161 A N 4.206 126.947 122.820 -0.132 0.000 2.520 161 A HA 0.519 4.835 4.320 -0.007 0.000 0.245 161 A C 1.158 178.641 177.584 -0.168 0.000 1.072 161 A CA 0.314 52.252 52.037 -0.164 0.000 0.761 161 A CB -0.294 18.650 19.000 -0.094 0.000 1.004 161 A HN 1.316 nan 8.150 nan 0.000 0.499 162 T N 1.374 115.786 114.554 -0.237 0.000 2.851 162 T HA 0.379 4.725 4.350 -0.007 0.000 0.298 162 T C 0.434 175.091 174.700 -0.071 0.000 0.977 162 T CA 0.212 62.217 62.100 -0.158 0.000 1.126 162 T CB 0.513 69.267 68.868 -0.190 0.000 0.916 162 T HN 0.873 nan 8.240 nan 0.000 0.529 163 S N 3.146 118.805 115.700 -0.067 0.000 2.564 163 S HA 0.459 4.925 4.470 -0.007 0.000 0.278 163 S C -0.085 174.501 174.600 -0.024 0.000 1.333 163 S CA -0.425 57.733 58.200 -0.069 0.000 1.048 163 S CB 0.002 63.135 63.200 -0.111 0.000 0.900 163 S HN 0.921 nan 8.310 nan 0.000 0.505 164 T N 3.666 118.198 114.554 -0.037 0.000 2.893 164 T HA 0.385 4.731 4.350 -0.007 0.000 0.291 164 T C -0.479 174.205 174.700 -0.026 0.000 1.028 164 T CA -0.567 61.526 62.100 -0.012 0.000 0.995 164 T CB 1.463 70.320 68.868 -0.018 0.000 1.051 164 T HN 0.513 nan 8.240 nan 0.000 0.470 165 V N 2.722 122.642 119.914 0.011 0.000 2.788 165 V HA 0.104 4.220 4.120 -0.007 0.000 0.307 165 V C 0.762 176.782 176.094 -0.123 0.000 1.069 165 V CA 0.474 62.770 62.300 -0.008 0.000 1.173 165 V CB 0.841 32.629 31.823 -0.059 0.000 0.925 165 V HN 0.986 nan 8.190 nan 0.000 0.492 166 T N 4.460 118.903 114.554 -0.185 0.000 2.853 166 T HA 0.666 5.011 4.350 -0.007 0.000 0.317 166 T C 0.304 174.873 174.700 -0.217 0.000 1.059 166 T CA 0.340 62.247 62.100 -0.321 0.000 0.954 166 T CB 0.643 69.201 68.868 -0.516 0.000 0.994 166 T HN 1.200 nan 8.240 nan 0.000 0.479 167 G N 1.236 109.946 108.800 -0.151 0.000 2.322 167 G HA2 0.548 4.504 3.960 -0.007 0.000 0.295 167 G HA3 0.548 4.504 3.960 -0.007 0.000 0.295 167 G C -1.612 173.257 174.900 -0.051 0.000 1.369 167 G CA -0.605 44.426 45.100 -0.115 0.000 0.821 167 G HN 0.574 nan 8.290 nan 0.000 0.536 168 S N -1.659 114.031 115.700 -0.017 0.000 2.536 168 S HA 0.821 5.287 4.470 -0.007 0.000 0.271 168 S C -0.296 174.353 174.600 0.081 0.000 1.134 168 S CA 0.333 58.558 58.200 0.041 0.000 0.897 168 S CB 1.575 64.826 63.200 0.084 0.000 1.094 168 S HN 2.016 nan 8.310 nan 0.000 0.473 169 G N 1.312 110.187 108.800 0.126 0.000 2.566 169 G HA2 0.803 4.758 3.960 -0.007 0.000 0.311 169 G HA3 0.803 4.758 3.960 -0.007 0.000 0.311 169 G C -1.012 174.171 174.900 0.471 0.000 1.322 169 G CA -0.288 44.982 45.100 0.284 0.000 0.969 169 G HN 1.092 nan 8.290 nan 0.000 0.490 170 A N 0.677 123.782 122.820 0.476 0.000 2.475 170 A HA 0.902 5.218 4.320 -0.007 0.000 0.301 170 A C -0.516 177.093 177.584 0.042 0.000 1.059 170 A CA -0.560 51.661 52.037 0.306 0.000 0.710 170 A CB 1.918 21.044 19.000 0.211 0.000 1.288 170 A HN 2.055 nan 8.150 nan 0.000 0.408 171 V N -0.848 119.050 119.914 -0.026 0.000 2.962 171 V HA 0.871 4.986 4.120 -0.007 0.000 0.313 171 V C -0.714 175.376 176.094 -0.006 0.000 1.099 171 V CA -0.847 61.361 62.300 -0.153 0.000 0.971 171 V CB 1.419 33.056 31.823 -0.311 0.000 1.028 171 V HN 0.728 nan 8.190 nan 0.000 0.430 172 V N 4.539 124.443 119.914 -0.017 0.000 2.417 172 V HA 0.575 4.691 4.120 -0.007 0.000 0.291 172 V C -0.207 175.899 176.094 0.019 0.000 1.024 172 V CA -0.318 61.991 62.300 0.015 0.000 0.861 172 V CB 1.307 33.133 31.823 0.004 0.000 0.985 172 V HN 0.783 nan 8.190 nan 0.000 0.436 173 L N 4.798 126.046 121.223 0.042 0.000 2.354 173 L HA 0.930 5.266 4.340 -0.007 0.000 0.269 173 L C -0.038 176.862 176.870 0.049 0.000 1.005 173 L CA -0.231 54.636 54.840 0.046 0.000 0.819 173 L CB 2.206 44.290 42.059 0.041 0.000 1.311 173 L HN 0.828 nan 8.230 nan 0.000 0.423 174 S N 0.447 116.189 115.700 0.070 0.000 2.683 174 S HA 0.245 4.711 4.470 -0.007 0.000 0.269 174 S C -0.382 174.298 174.600 0.132 0.000 1.165 174 S CA -0.816 57.428 58.200 0.072 0.000 0.840 174 S CB 1.664 64.898 63.200 0.057 0.000 1.169 174 S HN 0.635 nan 8.310 nan 0.000 0.490 175 Q N 0.004 119.877 119.800 0.121 0.000 2.392 175 Q HA 0.160 4.496 4.340 -0.007 0.000 0.203 175 Q C 0.467 176.625 176.000 0.264 0.000 0.917 175 Q CA 0.078 55.995 55.803 0.190 0.000 0.939 175 Q CB 0.142 28.938 28.738 0.098 0.000 1.063 175 Q HN 0.675 nan 8.270 nan 0.000 0.516 176 Q N 2.308 122.184 119.800 0.126 0.000 2.313 176 Q HA 0.121 4.457 4.340 -0.007 0.000 0.266 176 Q C -2.368 173.449 176.000 -0.304 0.000 0.989 176 Q CA -2.007 53.777 55.803 -0.032 0.000 0.890 176 Q CB 0.706 29.414 28.738 -0.050 0.000 1.200 176 Q HN -0.126 nan 8.270 nan 0.000 0.396 177 P HA 0.028 nan 4.420 nan 0.000 0.264 177 P C -0.694 176.059 177.300 -0.910 0.000 1.183 177 P CA 0.345 62.623 63.100 -1.371 0.000 0.763 177 P CB 0.800 32.094 31.700 -0.677 0.000 0.807 178 G N 1.165 109.356 108.800 -1.015 0.000 2.827 178 G HA2 0.465 4.421 3.960 -0.007 0.000 0.296 178 G HA3 0.465 4.421 3.960 -0.007 0.000 0.296 178 G C 0.875 175.685 174.900 -0.150 0.000 1.362 178 G CA -0.197 44.695 45.100 -0.347 0.000 0.809 178 G HN 0.441 nan 8.290 nan 0.000 0.522 179 G N -1.111 107.649 108.800 -0.065 0.000 2.471 179 G HA2 0.196 4.152 3.960 -0.007 0.000 0.219 179 G HA3 0.196 4.152 3.960 -0.007 0.000 0.219 179 G C 0.480 175.400 174.900 0.032 0.000 1.125 179 G CA 0.644 45.730 45.100 -0.023 0.000 0.775 179 G HN 0.478 nan 8.290 nan 0.000 0.548 180 I N -0.235 120.372 120.570 0.061 0.000 2.533 180 I HA 0.337 4.503 4.170 -0.007 0.000 0.290 180 I C -0.710 175.512 176.117 0.175 0.000 1.056 180 I CA -0.808 60.523 61.300 0.052 0.000 1.057 180 I CB 2.614 40.484 38.000 -0.217 0.000 1.240 180 I HN -0.187 nan 8.210 nan 0.000 0.423 181 K N 5.786 126.249 120.400 0.105 0.000 2.110 181 K HA 0.675 4.991 4.320 -0.007 0.000 0.263 181 K C -0.916 175.662 176.600 -0.038 0.000 0.975 181 K CA -0.629 55.590 56.287 -0.112 0.000 0.895 181 K CB 2.132 34.535 32.500 -0.161 0.000 1.060 181 K HN 0.449 nan 8.250 nan 0.000 0.448 182 I N 2.109 122.600 120.570 -0.133 0.000 2.362 182 I HA 0.089 4.255 4.170 -0.007 0.000 0.289 182 I C 1.082 177.204 176.117 0.008 0.000 0.994 182 I CA -0.249 60.989 61.300 -0.103 0.000 1.158 182 I CB 1.770 39.677 38.000 -0.155 0.000 1.315 182 I HN 0.831 nan 8.210 nan 0.000 0.451 183 T N 0.056 114.665 114.554 0.092 0.000 2.969 183 T HA 0.231 4.577 4.350 -0.007 0.000 0.250 183 T C 0.468 175.300 174.700 0.220 0.000 1.021 183 T CA 0.137 62.334 62.100 0.161 0.000 1.003 183 T CB 0.254 69.167 68.868 0.074 0.000 1.040 183 T HN 0.618 nan 8.240 nan 0.000 0.492 184 S N -0.231 115.600 115.700 0.218 0.000 2.615 184 S HA 0.777 5.243 4.470 -0.007 0.000 0.268 184 S C -1.705 172.973 174.600 0.130 0.000 1.146 184 S CA -0.632 57.572 58.200 0.008 0.000 0.818 184 S CB 1.281 64.488 63.200 0.011 0.000 1.111 184 S HN 1.111 nan 8.310 nan 0.000 0.465 185 A N 0.486 123.307 122.820 0.002 0.000 2.549 185 A HA 0.842 5.158 4.320 -0.007 0.000 0.297 185 A C -0.784 176.711 177.584 -0.149 0.000 1.061 185 A CA -0.721 51.324 52.037 0.012 0.000 0.690 185 A CB 1.799 20.897 19.000 0.163 0.000 1.287 185 A HN 0.928 nan 8.150 nan 0.000 0.402 186 T N 1.635 116.109 114.554 -0.134 0.000 2.815 186 T HA 0.481 4.827 4.350 -0.007 0.000 0.289 186 T C -0.503 174.078 174.700 -0.200 0.000 1.000 186 T CA -0.282 61.721 62.100 -0.163 0.000 0.958 186 T CB 1.115 70.004 68.868 0.036 0.000 0.944 186 T HN 0.545 nan 8.240 nan 0.000 0.442 187 V N 3.645 123.345 119.914 -0.357 0.000 2.455 187 V HA 0.516 4.632 4.120 -0.007 0.000 0.273 187 V C 1.171 177.273 176.094 0.014 0.000 1.045 187 V CA -0.416 61.780 62.300 -0.174 0.000 0.976 187 V CB 1.029 32.595 31.823 -0.428 0.000 0.993 187 V HN 0.997 nan 8.190 nan 0.000 0.475 188 G N 5.116 114.009 108.800 0.156 0.000 2.537 188 G HA2 0.540 4.496 3.960 -0.007 0.000 0.273 188 G HA3 0.540 4.496 3.960 -0.007 0.000 0.273 188 G C -0.149 174.739 174.900 -0.021 0.000 1.189 188 G CA -0.746 44.322 45.100 -0.054 0.000 0.881 188 G HN 0.830 nan 8.290 nan 0.000 0.535 189 R N -0.846 119.626 120.500 -0.045 0.000 2.828 189 R HA 0.620 4.956 4.340 -0.007 0.000 0.264 189 R C -1.013 175.258 176.300 -0.049 0.000 1.022 189 R CA -0.844 55.241 56.100 -0.025 0.000 1.021 189 R CB 1.356 31.646 30.300 -0.017 0.000 1.163 189 R HN 0.219 nan 8.270 nan 0.000 0.494 190 V N 2.623 122.516 119.914 -0.034 0.000 2.572 190 V HA 0.155 4.270 4.120 -0.007 0.000 0.291 190 V C 0.256 176.328 176.094 -0.036 0.000 1.039 190 V CA 0.001 62.277 62.300 -0.040 0.000 1.055 190 V CB 0.760 32.565 31.823 -0.030 0.000 0.969 190 V HN 0.533 nan 8.190 nan 0.000 0.482 191 I N 4.309 124.855 120.570 -0.039 0.000 2.466 191 I HA 0.475 4.641 4.170 -0.007 0.000 0.289 191 I C -0.703 175.399 176.117 -0.025 0.000 1.026 191 I CA -0.391 60.890 61.300 -0.032 0.000 1.078 191 I CB 1.850 39.828 38.000 -0.037 0.000 1.249 191 I HN 0.606 nan 8.210 nan 0.000 0.429 192 D N 7.218 127.606 120.400 -0.019 0.000 2.476 192 D HA 0.329 4.965 4.640 -0.007 0.000 0.251 192 D C -0.269 176.024 176.300 -0.012 0.000 1.291 192 D CA -0.272 53.720 54.000 -0.013 0.000 0.939 192 D CB 1.232 42.026 40.800 -0.011 0.000 1.221 192 D HN 0.403 nan 8.370 nan 0.000 0.567 193 L N 2.865 124.081 121.223 -0.011 0.000 2.791 193 L HA 0.384 4.720 4.340 -0.007 0.000 0.239 193 L C 1.505 178.370 176.870 -0.007 0.000 1.203 193 L CA 0.148 54.981 54.840 -0.010 0.000 1.002 193 L CB 0.152 42.203 42.059 -0.013 0.000 1.295 193 L HN 0.715 nan 8.230 nan 0.000 0.504 194 G N 0.473 109.270 108.800 -0.005 0.000 2.176 194 G HA2 -0.256 3.700 3.960 -0.007 0.000 0.232 194 G HA3 -0.256 3.700 3.960 -0.007 0.000 0.232 194 G C 0.084 174.984 174.900 -0.000 0.000 0.986 194 G CA -0.496 44.603 45.100 -0.002 0.000 0.643 194 G HN 0.214 nan 8.290 nan 0.000 0.522 195 I N 2.258 122.828 120.570 0.000 0.000 2.598 195 I HA 0.361 4.527 4.170 -0.007 0.000 0.284 195 I C 1.781 177.902 176.117 0.008 0.000 1.140 195 I CA 1.403 62.703 61.300 0.002 0.000 1.420 195 I CB 1.400 39.401 38.000 0.001 0.000 1.387 195 I HN 0.312 nan 8.210 nan 0.000 0.553 196 T N -0.418 114.140 114.554 0.007 0.000 2.971 196 T HA 0.122 4.468 4.350 -0.007 0.000 0.252 196 T C 0.549 175.256 174.700 0.011 0.000 1.022 196 T CA -0.283 61.825 62.100 0.013 0.000 0.980 196 T CB -0.099 68.775 68.868 0.011 0.000 1.044 196 T HN 0.457 nan 8.240 nan 0.000 0.501 197 D N 2.955 123.355 120.400 -0.002 0.000 2.338 197 D HA 0.182 4.818 4.640 -0.007 0.000 0.255 197 D C 1.489 177.773 176.300 -0.027 0.000 1.237 197 D CA 0.126 54.116 54.000 -0.017 0.000 0.883 197 D CB 1.341 42.126 40.800 -0.024 0.000 1.087 197 D HN 0.326 nan 8.370 nan 0.000 0.485 198 S N 2.692 118.368 115.700 -0.041 0.000 2.537 198 S HA -0.213 4.253 4.470 -0.007 0.000 0.240 198 S C 1.426 175.921 174.600 -0.176 0.000 0.981 198 S CA 0.630 58.782 58.200 -0.080 0.000 0.948 198 S CB -0.125 63.000 63.200 -0.126 0.000 0.759 198 S HN 0.665 nan 8.310 nan 0.000 0.531 199 Q N 0.421 120.137 119.800 -0.139 0.000 2.360 199 Q HA 0.159 4.495 4.340 -0.007 0.000 0.202 199 Q C -0.143 175.809 176.000 -0.081 0.000 0.915 199 Q CA 0.122 55.843 55.803 -0.137 0.000 0.943 199 Q CB 0.255 28.925 28.738 -0.113 0.000 1.064 199 Q HN 0.567 nan 8.270 nan 0.000 0.511 203 S N 1.288 116.983 115.700 -0.008 0.000 2.406 203 S HA 0.450 4.916 4.470 -0.007 0.000 0.228 203 S C 1.686 176.280 174.600 -0.010 0.000 1.020 203 S CA 0.830 59.023 58.200 -0.011 0.000 0.965 203 S CB -0.080 63.113 63.200 -0.012 0.000 0.798 203 S HN 0.997 nan 8.310 nan 0.000 0.488 207 P HA -0.026 nan 4.420 nan 0.000 0.217 207 P C 1.706 178.979 177.300 -0.044 0.000 1.150 207 P CA 2.390 65.467 63.100 -0.038 0.000 0.832 207 P CB -0.048 31.634 31.700 -0.030 0.000 0.787 208 A N 0.026 122.817 122.820 -0.048 0.000 1.930 208 A HA -0.061 4.255 4.320 -0.007 0.000 0.217 208 A C 2.321 179.862 177.584 -0.072 0.000 1.175 208 A CA 1.929 53.929 52.037 -0.063 0.000 0.627 208 A CB -1.561 17.396 19.000 -0.072 0.000 0.815 208 A HN 0.187 nan 8.150 nan 0.000 0.443 209 A N -0.078 122.704 122.820 -0.065 0.000 1.902 209 A HA 0.167 4.483 4.320 -0.007 0.000 0.217 209 A C 2.489 180.035 177.584 -0.064 0.000 1.181 209 A CA 2.036 54.034 52.037 -0.065 0.000 0.623 209 A CB -0.958 18.012 19.000 -0.050 0.000 0.818 209 A HN 1.006 nan 8.150 nan 0.000 0.443 210 A N -0.096 122.687 122.820 -0.062 0.000 1.902 210 A HA -0.191 4.125 4.320 -0.007 0.000 0.217 210 A C 1.830 179.387 177.584 -0.045 0.000 1.181 210 A CA 2.105 54.108 52.037 -0.058 0.000 0.623 210 A CB -0.777 18.190 19.000 -0.055 0.000 0.818 210 A HN 0.572 nan 8.150 nan 0.000 0.443 211 D N -1.245 119.128 120.400 -0.044 0.000 2.123 211 D HA -0.122 4.513 4.640 -0.007 0.000 0.196 211 D C 1.927 178.207 176.300 -0.035 0.000 0.992 211 D CA 1.986 55.964 54.000 -0.037 0.000 0.833 211 D CB -0.041 40.735 40.800 -0.040 0.000 0.954 211 D HN 0.361 nan 8.370 nan 0.000 0.455 212 T N -0.238 114.287 114.554 -0.049 0.000 2.777 212 T HA -0.069 4.277 4.350 -0.007 0.000 0.266 212 T C 2.027 176.714 174.700 -0.021 0.000 1.040 212 T CA 0.834 62.908 62.100 -0.045 0.000 1.141 212 T CB -0.213 68.609 68.868 -0.077 0.000 0.868 212 T HN 0.182 nan 8.240 nan 0.000 0.444 213 I N 0.888 121.435 120.570 -0.039 0.000 2.179 213 I HA -0.182 3.984 4.170 -0.007 0.000 0.242 213 I C 2.570 178.698 176.117 0.018 0.000 1.088 213 I CA 1.319 62.599 61.300 -0.033 0.000 1.357 213 I CB -0.287 37.677 38.000 -0.060 0.000 1.051 213 I HN 0.195 nan 8.210 nan 0.000 0.409 214 K N 0.757 121.158 120.400 0.001 0.000 2.009 214 K HA -0.303 4.013 4.320 -0.007 0.000 0.210 214 K C 2.264 178.874 176.600 0.017 0.000 1.049 214 K CA 1.848 58.140 56.287 0.008 0.000 0.929 214 K CB -0.133 32.363 32.500 -0.007 0.000 0.714 214 K HN 0.047 nan 8.250 nan 0.000 0.440 215 Q N -0.040 119.768 119.800 0.013 0.000 2.084 215 Q HA -0.214 4.121 4.340 -0.007 0.000 0.202 215 Q C 1.927 177.937 176.000 0.017 0.000 0.978 215 Q CA 2.227 58.034 55.803 0.008 0.000 0.844 215 Q CB -0.389 28.347 28.738 -0.003 0.000 0.898 215 Q HN 0.621 nan 8.270 nan 0.000 0.426 216 H N -0.645 118.396 119.070 -0.049 0.000 2.319 216 H HA -0.102 4.450 4.556 -0.007 0.000 0.299 216 H C 1.646 176.969 175.328 -0.009 0.000 1.092 216 H CA 2.126 58.147 56.048 -0.046 0.000 1.302 216 H CB -0.200 29.517 29.762 -0.075 0.000 1.373 216 H HN 0.291 nan 8.280 nan 0.000 0.497 217 L N -0.008 121.229 121.223 0.023 0.000 2.056 217 L HA -0.123 4.213 4.340 -0.007 0.000 0.207 217 L C 2.574 179.425 176.870 -0.033 0.000 1.078 217 L CA 1.617 56.465 54.840 0.014 0.000 0.749 217 L CB -0.429 41.683 42.059 0.088 0.000 0.901 217 L HN 0.437 nan 8.230 nan 0.000 0.433 218 E N 0.085 120.271 120.200 -0.023 0.000 2.051 218 E HA -0.228 4.118 4.350 -0.007 0.000 0.192 218 E C 1.790 178.360 176.600 -0.050 0.000 0.991 218 E CA 1.385 57.769 56.400 -0.026 0.000 0.799 218 E CB -0.046 29.645 29.700 -0.015 0.000 0.748 218 E HN 0.441 nan 8.360 nan 0.000 0.449 219 D N 0.529 120.883 120.400 -0.075 0.000 2.123 219 D HA -0.142 4.493 4.640 -0.007 0.000 0.196 219 D C 1.770 178.009 176.300 -0.102 0.000 0.992 219 D CA 1.000 54.949 54.000 -0.084 0.000 0.833 219 D CB -0.055 40.686 40.800 -0.098 0.000 0.954 219 D HN 0.177 nan 8.370 nan 0.000 0.455 220 L N -0.706 120.424 121.223 -0.155 0.000 2.592 220 L HA 0.217 4.553 4.340 -0.007 0.000 0.227 220 L C 1.130 177.958 176.870 -0.070 0.000 1.127 220 L CA 0.183 54.945 54.840 -0.130 0.000 0.884 220 L CB -0.097 41.841 42.059 -0.202 0.000 1.065 220 L HN 0.069 nan 8.230 nan 0.000 0.457 221 G N 1.543 110.313 108.800 -0.052 0.000 2.295 221 G HA2 -0.279 3.677 3.960 -0.007 0.000 0.287 221 G HA3 -0.279 3.677 3.960 -0.007 0.000 0.287 221 G C 0.187 175.082 174.900 -0.008 0.000 1.055 221 G CA 0.178 45.263 45.100 -0.024 0.000 0.922 221 G HN 0.401 nan 8.290 nan 0.000 0.503 222 R N -0.864 119.642 120.500 0.010 0.000 2.902 222 R HA 0.834 5.169 4.340 -0.007 0.000 0.258 222 R C 0.488 176.847 176.300 0.099 0.000 1.071 222 R CA -0.081 56.055 56.100 0.060 0.000 1.024 222 R CB 1.494 31.873 30.300 0.133 0.000 1.184 222 R HN 0.421 nan 8.270 nan 0.000 0.492 223 T N -3.084 111.546 114.554 0.127 0.000 2.864 223 T HA 0.347 4.693 4.350 -0.007 0.000 0.289 223 T C -2.339 172.495 174.700 0.222 0.000 1.082 223 T CA -1.874 60.307 62.100 0.134 0.000 1.009 223 T CB 2.053 70.968 68.868 0.077 0.000 1.234 223 T HN 0.164 nan 8.240 nan 0.000 0.526 224 P HA -0.004 nan 4.420 nan 0.000 0.221 224 P C 0.811 178.236 177.300 0.209 0.000 1.145 224 P CA 0.828 64.064 63.100 0.226 0.000 0.795 224 P CB -0.059 31.718 31.700 0.127 0.000 0.775 225 D N -0.754 119.721 120.400 0.125 0.000 2.309 225 D HA -0.124 4.512 4.640 -0.007 0.000 0.212 225 D C 1.053 177.371 176.300 0.030 0.000 0.968 225 D CA 0.998 55.040 54.000 0.071 0.000 0.882 225 D CB -0.447 40.379 40.800 0.042 0.000 0.918 225 D HN 0.258 nan 8.370 nan 0.000 0.503 226 D N -0.832 119.571 120.400 0.005 0.000 2.340 226 D HA -0.031 4.605 4.640 -0.007 0.000 0.220 226 D C -0.063 175.943 176.300 -0.491 0.000 1.039 226 D CA 0.273 54.136 54.000 -0.228 0.000 0.866 226 D CB 0.341 40.953 40.800 -0.315 0.000 0.913 226 D HN 0.280 nan 8.370 nan 0.000 0.523 227 Y N 0.284 120.618 120.300 0.056 0.000 2.485 227 Y HA 0.188 4.733 4.550 -0.007 0.000 0.345 227 Y C 1.189 177.119 175.900 0.050 0.000 0.998 227 Y CA -0.983 57.154 58.100 0.061 0.000 1.059 227 Y CB 1.638 40.140 38.460 0.070 0.000 1.234 227 Y HN -0.309 nan 8.280 nan 0.000 0.461 228 D N 1.139 121.648 120.400 0.181 0.000 2.249 228 D HA 0.043 4.679 4.640 -0.007 0.000 0.205 228 D C -0.412 175.959 176.300 0.118 0.000 0.962 228 D CA 1.135 55.205 54.000 0.116 0.000 0.860 228 D CB 0.666 41.516 40.800 0.084 0.000 0.955 228 D HN 0.244 nan 8.370 nan 0.000 0.505 229 L N 0.179 121.494 121.223 0.155 0.000 2.549 229 L HA 0.400 4.736 4.340 -0.007 0.000 0.259 229 L C -1.956 174.968 176.870 0.090 0.000 0.934 229 L CA -0.525 54.373 54.840 0.096 0.000 0.865 229 L CB 2.268 44.357 42.059 0.050 0.000 1.352 229 L HN -0.244 nan 8.230 nan 0.000 0.410 230 I N 5.422 126.018 120.570 0.044 0.000 2.390 230 I HA 0.424 4.590 4.170 -0.007 0.000 0.283 230 I C -1.203 174.919 176.117 0.008 0.000 1.016 230 I CA -0.562 60.736 61.300 -0.003 0.000 1.151 230 I CB 1.702 39.703 38.000 0.002 0.000 1.293 230 I HN 0.475 nan 8.210 nan 0.000 0.458 231 L N 7.849 129.061 121.223 -0.019 0.000 2.305 231 L HA 0.555 4.891 4.340 -0.007 0.000 0.284 231 L C 0.311 177.173 176.870 -0.014 0.000 1.013 231 L CA 0.125 54.928 54.840 -0.063 0.000 0.819 231 L CB 1.563 43.593 42.059 -0.048 0.000 1.227 231 L HN 0.628 nan 8.230 nan 0.000 0.417 232 T N 1.092 115.651 114.554 0.009 0.000 2.934 232 T HA 0.554 4.900 4.350 -0.007 0.000 0.283 232 T C 0.996 175.699 174.700 0.006 0.000 1.005 232 T CA -0.193 61.944 62.100 0.063 0.000 1.041 232 T CB 1.573 70.553 68.868 0.187 0.000 1.042 232 T HN 0.630 nan 8.240 nan 0.000 0.505 233 G N -0.161 108.639 108.800 0.000 0.000 2.417 233 G HA2 0.089 4.045 3.960 -0.007 0.000 0.212 233 G HA3 0.089 4.045 3.960 -0.007 0.000 0.212 233 G C 0.543 175.428 174.900 -0.025 0.000 1.187 233 G CA 0.180 45.264 45.100 -0.026 0.000 0.804 233 G HN 0.791 nan 8.290 nan 0.000 0.534 234 D N -0.276 120.121 120.400 -0.005 0.000 2.785 234 D HA 0.206 4.842 4.640 -0.007 0.000 0.324 234 D C 1.682 177.992 176.300 0.016 0.000 1.523 234 D CA -0.110 53.890 54.000 0.001 0.000 0.789 234 D CB 0.820 41.619 40.800 -0.002 0.000 1.171 234 D HN 0.191 nan 8.370 nan 0.000 0.447 235 L N -0.193 121.048 121.223 0.030 0.000 2.240 235 L HA -0.031 4.305 4.340 -0.007 0.000 0.211 235 L C 1.046 177.938 176.870 0.036 0.000 1.106 235 L CA 0.441 55.302 54.840 0.035 0.000 0.793 235 L CB -0.338 41.753 42.059 0.053 0.000 0.927 235 L HN -0.034 nan 8.230 nan 0.000 0.446 236 S N -0.478 115.246 115.700 0.040 0.000 3.118 236 S HA -0.279 4.187 4.470 -0.007 0.000 0.631 236 S C 1.282 175.907 174.600 0.041 0.000 2.944 236 S CA 0.700 58.922 58.200 0.036 0.000 3.398 236 S CB -1.367 61.852 63.200 0.033 0.000 0.312 236 S HN 0.506 nan 8.310 nan 0.000 1.625 237 G N -0.089 108.731 108.800 0.033 0.000 2.421 237 G HA2 -0.046 3.910 3.960 -0.007 0.000 0.216 237 G HA3 -0.046 3.910 3.960 -0.007 0.000 0.216 237 G C 1.281 176.194 174.900 0.022 0.000 1.171 237 G CA 1.413 46.530 45.100 0.028 0.000 0.775 237 G HN 0.630 nan 8.290 nan 0.000 0.543 238 V N 1.069 120.992 119.914 0.014 0.000 2.535 238 V HA 0.076 4.191 4.120 -0.007 0.000 0.246 238 V C 3.032 179.129 176.094 0.005 0.000 1.045 238 V CA 1.724 64.028 62.300 0.006 0.000 1.058 238 V CB -0.540 31.282 31.823 -0.002 0.000 0.689 238 V HN 0.431 nan 8.190 nan 0.000 0.461 239 G N -0.676 108.130 108.800 0.010 0.000 2.448 239 G HA2 -0.159 3.797 3.960 -0.007 0.000 0.218 239 G HA3 -0.159 3.797 3.960 -0.007 0.000 0.218 239 G C 1.796 176.694 174.900 -0.003 0.000 1.135 239 G CA 1.002 46.103 45.100 0.002 0.000 0.784 239 G HN 0.484 nan 8.290 nan 0.000 0.543 240 S N 1.618 117.336 115.700 0.029 0.000 2.356 240 S HA -0.064 4.402 4.470 -0.007 0.000 0.223 240 S C 0.069 174.647 174.600 -0.037 0.000 1.032 240 S CA 1.451 59.675 58.200 0.040 0.000 1.005 240 S CB -0.739 62.575 63.200 0.190 0.000 0.867 240 S HN 0.294 nan 8.310 nan 0.000 0.449 241 P HA 0.007 nan 4.420 nan 0.000 0.216 241 P C 1.266 178.540 177.300 -0.042 0.000 1.153 241 P CA 0.870 63.958 63.100 -0.020 0.000 0.848 241 P CB -0.106 31.591 31.700 -0.003 0.000 0.787 242 I N -1.260 119.286 120.570 -0.039 0.000 2.179 242 I HA -0.230 3.936 4.170 -0.007 0.000 0.242 242 I C 2.280 178.356 176.117 -0.067 0.000 1.088 242 I CA 1.048 62.322 61.300 -0.043 0.000 1.357 242 I CB -0.798 37.183 38.000 -0.032 0.000 1.051 242 I HN -0.067 nan 8.210 nan 0.000 0.409 243 L N 1.231 122.396 121.223 -0.097 0.000 2.013 243 L HA -0.247 4.089 4.340 -0.007 0.000 0.212 243 L C 2.420 179.197 176.870 -0.155 0.000 1.073 243 L CA 1.976 56.733 54.840 -0.139 0.000 0.753 243 L CB -0.664 41.266 42.059 -0.215 0.000 0.890 243 L HN 0.083 nan 8.230 nan 0.000 0.432 244 K N -0.520 119.773 120.400 -0.177 0.000 2.026 244 K HA -0.172 4.144 4.320 -0.007 0.000 0.208 244 K C 1.822 178.377 176.600 -0.075 0.000 1.048 244 K CA 1.660 57.866 56.287 -0.135 0.000 0.929 244 K CB -0.367 32.069 32.500 -0.106 0.000 0.713 244 K HN 0.427 nan 8.250 nan 0.000 0.439 245 D N 1.046 121.411 120.400 -0.059 0.000 2.117 245 D HA -0.121 4.515 4.640 -0.007 0.000 0.197 245 D C 2.001 178.278 176.300 -0.038 0.000 0.987 245 D CA 0.895 54.872 54.000 -0.038 0.000 0.829 245 D CB -0.212 40.570 40.800 -0.030 0.000 0.961 245 D HN 0.119 nan 8.370 nan 0.000 0.460 246 L N 0.284 121.480 121.223 -0.046 0.000 2.012 246 L HA -0.164 4.172 4.340 -0.007 0.000 0.210 246 L C 2.599 179.446 176.870 -0.039 0.000 1.073 246 L CA 0.838 55.654 54.840 -0.041 0.000 0.748 246 L CB -0.430 41.601 42.059 -0.047 0.000 0.891 246 L HN 0.057 nan 8.230 nan 0.000 0.431 247 L N -0.337 120.855 121.223 -0.050 0.000 2.056 247 L HA -0.232 4.104 4.340 -0.007 0.000 0.207 247 L C 2.700 179.554 176.870 -0.027 0.000 1.078 247 L CA 1.283 56.099 54.840 -0.041 0.000 0.749 247 L CB -0.468 41.558 42.059 -0.055 0.000 0.901 247 L HN 0.247 nan 8.230 nan 0.000 0.433 248 K N 0.305 120.688 120.400 -0.027 0.000 2.063 248 K HA -0.222 4.094 4.320 -0.007 0.000 0.208 248 K C 1.977 178.569 176.600 -0.013 0.000 1.048 248 K CA 1.499 57.776 56.287 -0.016 0.000 0.928 248 K CB 0.031 32.521 32.500 -0.016 0.000 0.713 248 K HN 0.310 nan 8.250 nan 0.000 0.442 249 E N 0.234 120.425 120.200 -0.016 0.000 2.085 249 E HA -0.175 4.171 4.350 -0.007 0.000 0.194 249 E C 1.284 177.877 176.600 -0.011 0.000 0.994 249 E CA 0.943 57.335 56.400 -0.013 0.000 0.801 249 E CB 0.092 29.783 29.700 -0.015 0.000 0.743 249 E HN 0.316 nan 8.360 nan 0.000 0.453 250 E N -0.385 119.807 120.200 -0.013 0.000 2.463 250 E HA 0.005 4.351 4.350 -0.007 0.000 0.191 250 E C 0.814 177.411 176.600 -0.005 0.000 1.083 250 E CA 0.496 56.891 56.400 -0.010 0.000 0.872 250 E CB 0.467 30.160 29.700 -0.012 0.000 0.966 250 E HN 0.404 nan 8.360 nan 0.000 0.491 251 G N 1.716 110.513 108.800 -0.004 0.000 2.147 251 G HA2 -0.279 3.676 3.960 -0.007 0.000 0.244 251 G HA3 -0.279 3.676 3.960 -0.007 0.000 0.244 251 G C 0.225 175.128 174.900 0.005 0.000 1.005 251 G CA 0.076 45.177 45.100 0.001 0.000 0.713 251 G HN 0.295 nan 8.290 nan 0.000 0.515 252 I N 0.690 121.261 120.570 0.002 0.000 2.411 252 I HA 0.279 4.444 4.170 -0.007 0.000 0.284 252 I C -0.447 175.673 176.117 0.005 0.000 1.012 252 I CA -0.858 60.447 61.300 0.008 0.000 1.119 252 I CB 1.649 39.653 38.000 0.006 0.000 1.261 252 I HN 0.018 nan 8.210 nan 0.000 0.448 253 N N 6.093 124.802 118.700 0.015 0.000 2.546 253 N HA 0.169 4.904 4.740 -0.007 0.000 0.238 253 N C 0.712 176.238 175.510 0.026 0.000 0.984 253 N CA -0.213 52.845 53.050 0.014 0.000 0.935 253 N CB 1.810 40.307 38.487 0.016 0.000 1.122 253 N HN 0.518 nan 8.380 nan 0.000 0.510 254 V N 1.656 121.582 119.914 0.021 0.000 2.719 254 V HA 0.246 4.362 4.120 -0.007 0.000 0.252 254 V C 1.553 177.683 176.094 0.060 0.000 1.065 254 V CA 1.018 63.345 62.300 0.046 0.000 1.086 254 V CB -1.327 30.521 31.823 0.042 0.000 0.700 254 V HN 0.643 nan 8.190 nan 0.000 0.467 255 G N 1.732 110.559 108.800 0.044 0.000 2.596 255 G HA2 -0.435 3.520 3.960 -0.007 0.000 0.295 255 G HA3 -0.435 3.520 3.960 -0.007 0.000 0.295 255 G C 0.951 175.892 174.900 0.068 0.000 1.240 255 G CA 1.926 47.055 45.100 0.048 0.000 0.985 255 G HN 1.419 nan 8.290 nan 0.000 0.555 256 T N -1.592 112.997 114.554 0.060 0.000 3.148 256 T HA 0.273 4.619 4.350 -0.007 0.000 0.253 256 T C 1.827 176.566 174.700 0.066 0.000 1.134 256 T CA 1.630 63.766 62.100 0.060 0.000 1.051 256 T CB 0.198 69.092 68.868 0.043 0.000 0.959 256 T HN 0.494 nan 8.240 nan 0.000 0.525 257 K N 1.045 121.494 120.400 0.081 0.000 2.365 257 K HA 0.033 4.349 4.320 -0.007 0.000 0.199 257 K C 0.936 177.594 176.600 0.096 0.000 1.045 257 K CA 0.302 56.640 56.287 0.086 0.000 0.962 257 K CB -0.284 32.276 32.500 0.100 0.000 0.759 257 K HN 0.687 nan 8.250 nan 0.000 0.469 258 H N 0.431 119.511 119.070 0.017 0.000 2.487 258 H HA 0.266 4.817 4.556 -0.007 0.000 0.333 258 H C -0.765 174.567 175.328 0.007 0.000 1.114 258 H CA -0.208 55.843 56.048 0.005 0.000 1.310 258 H CB 0.898 30.659 29.762 -0.002 0.000 1.462 258 H HN 0.023 nan 8.280 nan 0.000 0.516 259 N N 2.442 120.626 118.700 -0.860 0.000 2.853 259 N HA 0.164 4.900 4.740 -0.007 0.000 0.258 259 N C -1.912 173.150 175.510 -0.748 0.000 1.444 259 N CA -0.572 52.090 53.050 -0.647 0.000 0.837 259 N CB 2.651 40.990 38.487 -0.246 0.000 1.489 259 N HN 0.782 nan 8.380 nan 0.000 0.529 260 D N -0.562 119.640 120.400 -0.330 0.000 2.896 260 D HA 0.370 5.006 4.640 -0.007 0.000 0.241 260 D C 0.724 176.969 176.300 -0.091 0.000 1.188 260 D CA -0.572 53.336 54.000 -0.153 0.000 0.879 260 D CB 1.197 41.985 40.800 -0.021 0.000 1.553 260 D HN 0.482 nan 8.370 nan 0.000 0.515 261 C N 2.465 121.719 119.300 -0.078 0.000 2.403 261 C HA -0.010 4.446 4.460 -0.007 0.000 0.277 261 C C 2.633 177.575 174.990 -0.081 0.000 1.248 261 C CA 1.119 60.090 59.018 -0.077 0.000 1.762 261 C CB -1.106 26.578 27.740 -0.092 0.000 2.014 261 C HN 0.845 nan 8.230 nan 0.000 0.486 262 G N -0.180 108.586 108.800 -0.058 0.000 2.498 262 G HA2 0.025 3.981 3.960 -0.007 0.000 0.219 262 G HA3 0.025 3.981 3.960 -0.007 0.000 0.219 262 G C 0.683 175.570 174.900 -0.023 0.000 1.119 262 G CA 0.525 45.601 45.100 -0.040 0.000 0.766 262 G HN 0.498 nan 8.290 nan 0.000 0.552 266 Y N 1.804 122.110 120.300 0.011 0.000 2.509 266 Y HA 0.515 5.061 4.550 -0.007 0.000 0.341 266 Y C 0.755 176.654 175.900 -0.000 0.000 1.038 266 Y CA -1.119 56.983 58.100 0.004 0.000 1.089 266 Y CB 1.146 39.600 38.460 -0.009 0.000 1.241 266 Y HN 0.022 nan 8.280 nan 0.000 0.468 267 T N -0.263 114.401 114.554 0.184 0.000 2.918 267 T HA 0.145 4.491 4.350 -0.007 0.000 0.302 267 T C -1.472 173.274 174.700 0.078 0.000 1.045 267 T CA -1.303 60.852 62.100 0.092 0.000 1.114 267 T CB 0.932 69.837 68.868 0.062 0.000 0.965 267 T HN 0.476 nan 8.240 nan 0.000 0.540 268 P HA -0.080 nan 4.420 nan 0.000 0.217 268 P C 0.857 178.169 177.300 0.020 0.000 1.158 268 P CA 1.912 65.033 63.100 0.034 0.000 0.887 268 P CB -0.996 30.717 31.700 0.022 0.000 0.792 278 G N 0.513 109.332 108.800 0.033 0.000 2.176 278 G HA2 -0.293 3.663 3.960 -0.007 0.000 0.252 278 G HA3 -0.293 3.663 3.960 -0.007 0.000 0.252 278 G C 0.929 175.858 174.900 0.050 0.000 1.024 278 G CA 0.513 45.642 45.100 0.048 0.000 0.755 278 G HN 1.805 nan 8.290 nan 0.000 0.507 279 C N -1.349 117.974 119.300 0.039 0.000 2.576 279 C HA 0.643 5.098 4.460 -0.007 0.000 0.267 279 C C 2.152 177.147 174.990 0.009 0.000 1.364 279 C CA 0.355 59.398 59.018 0.042 0.000 1.723 279 C CB -1.067 26.729 27.740 0.094 0.000 1.778 279 C HN 2.450 nan 8.230 nan 0.000 0.572 280 A N -0.022 122.792 122.820 -0.010 0.000 2.846 280 A HA -0.244 4.072 4.320 -0.007 0.000 0.287 280 A C 1.025 178.565 177.584 -0.074 0.000 1.469 280 A CA 0.951 52.964 52.037 -0.040 0.000 0.757 280 A CB -2.530 16.446 19.000 -0.040 0.000 1.033 280 A HN 1.902 nan 8.150 nan 0.000 0.516 281 C N -1.187 118.063 119.300 -0.084 0.000 2.791 281 C HA 0.389 4.845 4.460 -0.007 0.000 0.270 281 C C 2.743 177.638 174.990 -0.159 0.000 1.257 281 C CA 0.976 59.916 59.018 -0.129 0.000 1.699 281 C CB -1.276 26.372 27.740 -0.152 0.000 1.904 281 C HN 1.619 nan 8.230 nan 0.000 0.603 282 S N 3.049 118.661 115.700 -0.146 0.000 2.374 282 S HA -0.172 4.294 4.470 -0.007 0.000 0.227 282 S C 2.090 176.488 174.600 -0.336 0.000 1.037 282 S CA 1.837 59.929 58.200 -0.180 0.000 1.024 282 S CB -0.932 62.200 63.200 -0.113 0.000 0.861 282 S HN 0.993 nan 8.310 nan 0.000 0.456 283 A N 2.178 124.749 122.820 -0.416 0.000 1.855 283 A HA 0.070 4.386 4.320 -0.007 0.000 0.215 283 A C 2.640 179.670 177.584 -0.924 0.000 1.191 283 A CA 1.977 53.487 52.037 -0.877 0.000 0.613 283 A CB -1.356 17.269 19.000 -0.624 0.000 0.829 283 A HN 1.135 nan 8.150 nan 0.000 0.442 284 V N -2.320 117.349 119.914 -0.407 0.000 2.427 284 V HA -0.148 3.968 4.120 -0.007 0.000 0.248 284 V C 2.166 178.250 176.094 -0.017 0.000 1.051 284 V CA 2.081 64.303 62.300 -0.130 0.000 1.048 284 V CB -1.274 30.523 31.823 -0.045 0.000 0.666 284 V HN 0.189 nan 8.190 nan 0.000 0.456 285 V N 1.045 120.896 119.914 -0.104 0.000 2.307 285 V HA -0.206 3.910 4.120 -0.007 0.000 0.245 285 V C 2.828 178.810 176.094 -0.188 0.000 1.045 285 V CA 2.696 64.949 62.300 -0.079 0.000 1.024 285 V CB -1.150 30.621 31.823 -0.086 0.000 0.651 285 V HN 0.635 nan 8.190 nan 0.000 0.449 286 T N 0.556 114.893 114.554 -0.360 0.000 2.708 286 T HA -0.140 4.206 4.350 -0.007 0.000 0.266 286 T C 1.696 175.974 174.700 -0.703 0.000 1.037 286 T CA 1.794 63.594 62.100 -0.499 0.000 1.146 286 T CB -0.332 68.213 68.868 -0.538 0.000 0.865 286 T HN 0.333 nan 8.240 nan 0.000 0.435 287 F N 1.453 120.963 119.950 -0.733 0.000 2.149 287 F HA 0.306 4.828 4.527 -0.007 0.000 0.294 287 F C 2.692 178.324 175.800 -0.280 0.000 1.095 287 F CA -0.102 57.457 58.000 -0.734 0.000 1.276 287 F CB -1.559 37.270 39.000 -0.285 0.000 1.023 287 F HN 0.150 nan 8.300 nan 0.000 0.480 288 A N -1.525 121.302 122.820 0.012 0.000 1.968 288 A HA -0.141 4.174 4.320 -0.007 0.000 0.217 288 A C 2.139 179.664 177.584 -0.098 0.000 1.169 288 A CA 1.723 53.724 52.037 -0.060 0.000 0.638 288 A CB -0.822 18.047 19.000 -0.218 0.000 0.812 288 A HN 0.554 nan 8.150 nan 0.000 0.446 289 H N -1.739 117.198 119.070 -0.222 0.000 2.317 289 H HA 0.130 4.682 4.556 -0.007 0.000 0.291 289 H C 1.801 177.067 175.328 -0.104 0.000 0.999 289 H CA 0.371 56.303 56.048 -0.194 0.000 1.336 289 H CB 0.292 29.924 29.762 -0.218 0.000 1.485 289 H HN 0.235 nan 8.280 nan 0.000 0.597 290 I N 1.410 121.820 120.570 -0.266 0.000 2.208 290 I HA -0.256 3.910 4.170 -0.007 0.000 0.245 290 I C 2.254 178.374 176.117 0.005 0.000 1.097 290 I CA 1.038 62.186 61.300 -0.253 0.000 1.363 290 I CB -1.243 36.639 38.000 -0.196 0.000 1.051 290 I HN 0.273 nan 8.210 nan 0.000 0.413 291 F N 1.728 121.605 119.950 -0.121 0.000 2.171 291 F HA -0.163 4.360 4.527 -0.007 0.000 0.300 291 F C 2.474 178.232 175.800 -0.070 0.000 1.090 291 F CA 1.006 58.946 58.000 -0.101 0.000 1.293 291 F CB -1.109 37.840 39.000 -0.085 0.000 1.013 291 F HN 0.163 nan 8.300 nan 0.000 0.486 292 K N -0.114 120.364 120.400 0.129 0.000 2.057 292 K HA -0.162 4.154 4.320 -0.007 0.000 0.207 292 K C 1.898 178.511 176.600 0.022 0.000 1.049 292 K CA 1.278 57.598 56.287 0.056 0.000 0.931 292 K CB -0.158 32.362 32.500 0.033 0.000 0.714 292 K HN 0.104 nan 8.250 nan 0.000 0.440 293 E N 0.913 121.097 120.200 -0.028 0.000 2.110 293 E HA -0.157 4.189 4.350 -0.007 0.000 0.193 293 E C 2.049 178.650 176.600 0.001 0.000 0.988 293 E CA 1.053 57.426 56.400 -0.044 0.000 0.804 293 E CB -0.189 29.426 29.700 -0.142 0.000 0.745 293 E HN 0.377 nan 8.360 nan 0.000 0.458 294 I N 0.949 121.537 120.570 0.030 0.000 2.202 294 I HA -0.226 3.939 4.170 -0.007 0.000 0.242 294 I C 2.250 178.386 176.117 0.032 0.000 1.091 294 I CA 1.077 62.406 61.300 0.047 0.000 1.368 294 I CB -0.282 37.764 38.000 0.078 0.000 1.058 294 I HN 0.050 nan 8.210 nan 0.000 0.410 295 E N 1.025 121.239 120.200 0.024 0.000 2.153 295 E HA -0.186 4.160 4.350 -0.007 0.000 0.194 295 E C 2.166 178.774 176.600 0.014 0.000 0.988 295 E CA 1.207 57.615 56.400 0.012 0.000 0.811 295 E CB -0.158 29.544 29.700 0.004 0.000 0.746 295 E HN 0.500 nan 8.360 nan 0.000 0.466 296 A N 0.151 122.981 122.820 0.017 0.000 2.209 296 A HA 0.149 4.465 4.320 -0.007 0.000 0.212 296 A C 1.825 179.419 177.584 0.016 0.000 1.158 296 A CA 0.996 53.042 52.037 0.015 0.000 0.742 296 A CB -0.351 18.660 19.000 0.017 0.000 0.790 296 A HN 0.364 nan 8.150 nan 0.000 0.472 297 G N -0.964 107.848 108.800 0.019 0.000 2.176 297 G HA2 -0.289 3.667 3.960 -0.007 0.000 0.253 297 G HA3 -0.289 3.667 3.960 -0.007 0.000 0.253 297 G C 0.988 175.901 174.900 0.020 0.000 0.979 297 G CA 0.541 45.653 45.100 0.021 0.000 0.641 297 G HN 0.546 nan 8.290 nan 0.000 0.530 298 R N -0.767 119.744 120.500 0.017 0.000 2.240 298 R HA 0.361 4.696 4.340 -0.007 0.000 0.203 298 R C 0.705 177.015 176.300 0.017 0.000 1.011 298 R CA 0.657 56.766 56.100 0.015 0.000 1.007 298 R CB 0.159 30.465 30.300 0.011 0.000 0.911 298 R HN 0.426 nan 8.270 nan 0.000 0.468 299 L N 0.233 121.469 121.223 0.023 0.000 2.431 299 L HA 0.308 4.644 4.340 -0.007 0.000 0.266 299 L C 0.080 176.982 176.870 0.053 0.000 0.978 299 L CA -0.678 54.184 54.840 0.038 0.000 0.822 299 L CB 2.194 44.275 42.059 0.037 0.000 1.310 299 L HN -0.100 nan 8.230 nan 0.000 0.409 300 N N 1.061 119.796 118.700 0.059 0.000 2.499 300 N HA 0.122 4.858 4.740 -0.007 0.000 0.182 300 N C 0.099 175.659 175.510 0.085 0.000 1.034 300 N CA 0.432 53.518 53.050 0.060 0.000 0.882 300 N CB 0.685 39.194 38.487 0.037 0.000 1.125 300 N HN 0.474 nan 8.380 nan 0.000 0.436 301 R N 1.021 121.580 120.500 0.098 0.000 2.502 301 R HA 0.493 4.829 4.340 -0.007 0.000 0.300 301 R C -1.815 174.640 176.300 0.257 0.000 0.984 301 R CA -0.233 55.957 56.100 0.149 0.000 0.882 301 R CB 1.460 31.788 30.300 0.046 0.000 1.180 301 R HN -0.257 nan 8.270 nan 0.000 0.444 302 V N 5.646 125.749 119.914 0.315 0.000 2.531 302 V HA 0.347 4.463 4.120 -0.007 0.000 0.301 302 V C -0.784 175.480 176.094 0.283 0.000 1.034 302 V CA -0.956 61.526 62.300 0.303 0.000 0.865 302 V CB 1.675 33.651 31.823 0.256 0.000 0.995 302 V HN 0.638 nan 8.190 nan 0.000 0.424 303 L N 6.919 128.197 121.223 0.092 0.000 2.260 303 L HA 0.642 4.978 4.340 -0.007 0.000 0.289 303 L C -0.458 176.390 176.870 -0.037 0.000 1.057 303 L CA 0.290 55.043 54.840 -0.144 0.000 0.811 303 L CB 1.322 43.007 42.059 -0.624 0.000 1.184 303 L HN 0.444 nan 8.230 nan 0.000 0.429 304 V N 6.274 126.228 119.914 0.068 0.000 2.370 304 V HA 0.449 4.565 4.120 -0.007 0.000 0.283 304 V C -0.304 175.816 176.094 0.043 0.000 1.023 304 V CA -0.593 61.777 62.300 0.116 0.000 0.857 304 V CB 1.641 33.653 31.823 0.315 0.000 0.985 304 V HN 0.529 nan 8.190 nan 0.000 0.443 305 V N 4.868 124.785 119.914 0.005 0.000 2.326 305 V HA 0.623 4.739 4.120 -0.007 0.000 0.281 305 V C 0.489 176.586 176.094 0.006 0.000 1.015 305 V CA -0.584 61.708 62.300 -0.014 0.000 0.823 305 V CB 1.519 33.312 31.823 -0.051 0.000 1.009 305 V HN 0.950 nan 8.190 nan 0.000 0.436 306 A N 4.146 126.981 122.820 0.026 0.000 2.366 306 A HA 0.744 5.060 4.320 -0.007 0.000 0.272 306 A C 0.403 177.980 177.584 -0.012 0.000 1.135 306 A CA -0.151 51.896 52.037 0.017 0.000 0.804 306 A CB 0.327 19.355 19.000 0.047 0.000 1.064 306 A HN 0.723 nan 8.150 nan 0.000 0.499 307 T N 1.139 115.682 114.554 -0.019 0.000 2.856 307 T HA 0.742 5.088 4.350 -0.007 0.000 0.283 307 T C 0.139 174.828 174.700 -0.019 0.000 1.008 307 T CA -0.077 62.000 62.100 -0.038 0.000 0.997 307 T CB 1.971 70.820 68.868 -0.032 0.000 0.992 307 T HN 1.146 nan 8.240 nan 0.000 0.454 308 G N 0.292 109.078 108.800 -0.025 0.000 2.659 308 G HA2 0.682 4.638 3.960 -0.007 0.000 0.296 308 G HA3 0.682 4.638 3.960 -0.007 0.000 0.296 308 G C -1.334 173.576 174.900 0.017 0.000 1.369 308 G CA -0.922 44.182 45.100 0.005 0.000 0.937 308 G HN 0.956 nan 8.290 nan 0.000 0.485 309 A N 0.921 123.765 122.820 0.040 0.000 2.301 309 A HA 0.739 5.055 4.320 -0.007 0.000 0.312 309 A C -0.202 177.433 177.584 0.084 0.000 1.182 309 A CA -0.507 51.563 52.037 0.056 0.000 0.826 309 A CB 0.594 19.643 19.000 0.081 0.000 1.134 309 A HN 0.640 nan 8.150 nan 0.000 0.501 310 L N 3.928 125.210 121.223 0.098 0.000 2.272 310 L HA 0.518 4.854 4.340 -0.007 0.000 0.284 310 L C -0.758 176.199 176.870 0.145 0.000 1.045 310 L CA -0.406 54.545 54.840 0.185 0.000 0.842 310 L CB 0.176 42.289 42.059 0.091 0.000 1.224 310 L HN 0.763 nan 8.230 nan 0.000 0.430 311 L N 1.652 122.993 121.223 0.196 0.000 2.654 311 L HA 0.985 5.321 4.340 -0.007 0.000 0.257 311 L C -0.375 176.549 176.870 0.090 0.000 1.093 311 L CA -0.675 54.224 54.840 0.097 0.000 0.903 311 L CB 1.754 43.836 42.059 0.038 0.000 1.520 311 L HN 0.384 nan 8.230 nan 0.000 0.402 312 S N -3.256 112.446 115.700 0.002 0.000 2.615 312 S HA 0.681 5.147 4.470 -0.007 0.000 0.268 312 S C -2.691 171.842 174.600 -0.110 0.000 1.146 312 S CA -0.660 57.507 58.200 -0.056 0.000 0.818 312 S CB 1.157 64.387 63.200 0.049 0.000 1.111 312 S HN 0.488 nan 8.310 nan 0.000 0.465 313 P HA -0.099 nan 4.420 nan 0.000 0.216 313 P C 1.434 178.646 177.300 -0.147 0.000 1.154 313 P CA 2.098 64.989 63.100 -0.348 0.000 0.865 313 P CB -0.377 30.707 31.700 -1.027 0.000 0.789 314 T N -0.465 114.074 114.554 -0.024 0.000 2.746 314 T HA -0.120 4.226 4.350 -0.007 0.000 0.267 314 T C 1.676 176.410 174.700 0.057 0.000 1.039 314 T CA 1.024 63.182 62.100 0.096 0.000 1.142 314 T CB -0.703 68.242 68.868 0.128 0.000 0.866 314 T HN -0.054 nan 8.240 nan 0.000 0.444 315 I N 1.288 121.878 120.570 0.033 0.000 2.163 315 I HA -0.116 4.050 4.170 -0.007 0.000 0.243 315 I C 2.263 178.406 176.117 0.043 0.000 1.085 315 I CA 1.097 62.417 61.300 0.034 0.000 1.347 315 I CB -1.152 36.867 38.000 0.031 0.000 1.044 315 I HN 0.230 nan 8.210 nan 0.000 0.408 316 I N 0.191 120.789 120.570 0.046 0.000 2.286 316 I HA -0.233 3.932 4.170 -0.007 0.000 0.245 316 I C 2.566 178.716 176.117 0.055 0.000 1.104 316 I CA 1.095 62.435 61.300 0.067 0.000 1.397 316 I CB -1.367 36.700 38.000 0.112 0.000 1.072 316 I HN 0.273 nan 8.210 nan 0.000 0.417 317 Q N 1.447 121.279 119.800 0.054 0.000 2.135 317 Q HA -0.201 4.135 4.340 -0.007 0.000 0.204 317 Q C 1.821 177.859 176.000 0.063 0.000 0.981 317 Q CA 1.690 57.536 55.803 0.072 0.000 0.856 317 Q CB -0.145 28.665 28.738 0.119 0.000 0.902 317 Q HN 0.532 nan 8.270 nan 0.000 0.425 318 Q N -0.509 119.325 119.800 0.057 0.000 2.280 318 Q HA 0.091 4.427 4.340 -0.007 0.000 0.202 318 Q C -0.328 175.692 176.000 0.034 0.000 0.903 318 Q CA -0.005 55.825 55.803 0.045 0.000 0.948 318 Q CB 0.517 29.281 28.738 0.043 0.000 1.058 318 Q HN 0.142 nan 8.270 nan 0.000 0.493 319 K N 1.562 121.983 120.400 0.035 0.000 3.035 319 K HA -0.204 4.112 4.320 -0.007 0.000 0.262 319 K C -0.978 175.637 176.600 0.024 0.000 1.024 319 K CA 0.535 56.838 56.287 0.027 0.000 0.748 319 K CB -1.019 31.494 32.500 0.021 0.000 1.247 319 K HN 0.383 nan 8.250 nan 0.000 0.482 320 E N 0.192 120.408 120.200 0.026 0.000 2.374 320 E HA 0.149 4.495 4.350 -0.007 0.000 0.260 320 E C 0.202 176.814 176.600 0.020 0.000 1.101 320 E CA 0.142 56.554 56.400 0.020 0.000 0.907 320 E CB 0.639 30.351 29.700 0.019 0.000 1.014 320 E HN 0.421 nan 8.360 nan 0.000 0.427 321 S N 1.363 117.071 115.700 0.013 0.000 2.549 321 S HA 0.124 4.590 4.470 -0.007 0.000 0.286 321 S C 0.082 174.691 174.600 0.015 0.000 1.314 321 S CA -0.513 57.694 58.200 0.011 0.000 1.062 321 S CB 0.101 63.304 63.200 0.005 0.000 0.865 321 S HN 0.313 nan 8.310 nan 0.000 0.498 322 I N 4.564 125.146 120.570 0.021 0.000 2.337 322 I HA 0.310 4.476 4.170 -0.007 0.000 0.291 322 I C -2.124 174.003 176.117 0.017 0.000 1.046 322 I CA -2.212 59.105 61.300 0.029 0.000 1.324 322 I CB 0.704 38.733 38.000 0.049 0.000 1.409 322 I HN 0.480 nan 8.210 nan 0.000 0.494 323 P HA 0.228 nan 4.420 nan 0.000 0.276 323 P C -0.953 176.349 177.300 0.003 0.000 1.230 323 P CA -0.388 62.711 63.100 -0.002 0.000 0.776 323 P CB 0.800 32.491 31.700 -0.015 0.000 0.888 324 C N 3.107 122.401 119.300 -0.011 0.000 2.848 324 C HA 0.777 5.233 4.460 -0.007 0.000 0.317 324 C C -0.005 174.954 174.990 -0.052 0.000 1.260 324 C CA -0.404 58.603 59.018 -0.019 0.000 1.656 324 C CB 1.520 29.250 27.740 -0.017 0.000 2.174 324 C HN 0.602 nan 8.230 nan 0.000 0.479 325 I N 0.877 121.396 120.570 -0.085 0.000 2.918 325 I HA 0.706 4.872 4.170 -0.007 0.000 0.301 325 I C -1.231 174.730 176.117 -0.260 0.000 1.312 325 I CA -0.175 61.019 61.300 -0.178 0.000 1.007 325 I CB 1.782 39.668 38.000 -0.190 0.000 1.281 325 I HN 0.830 nan 8.210 nan 0.000 0.440 326 A N 4.991 127.596 122.820 -0.357 0.000 2.398 326 A HA 0.763 5.078 4.320 -0.007 0.000 0.301 326 A C -1.713 175.617 177.584 -0.422 0.000 1.041 326 A CA -0.453 51.397 52.037 -0.312 0.000 0.711 326 A CB 1.063 19.972 19.000 -0.152 0.000 1.240 326 A HN 0.725 nan 8.150 nan 0.000 0.420 327 H N 0.873 119.917 119.070 -0.045 0.000 2.495 327 H HA 0.645 5.197 4.556 -0.007 0.000 0.348 327 H C 0.229 175.517 175.328 -0.067 0.000 1.113 327 H CA -0.191 55.815 56.048 -0.070 0.000 1.195 327 H CB 2.112 31.840 29.762 -0.056 0.000 1.521 327 H HN 0.907 nan 8.280 nan 0.000 0.509 328 G N 0.936 109.747 108.800 0.018 0.000 2.448 328 G HA2 0.527 4.483 3.960 -0.007 0.000 0.324 328 G HA3 0.527 4.483 3.960 -0.007 0.000 0.324 328 G C -1.059 173.797 174.900 -0.074 0.000 1.203 328 G CA -0.462 44.598 45.100 -0.067 0.000 0.954 328 G HN 0.406 nan 8.290 nan 0.000 0.480 329 V N 1.144 121.010 119.914 -0.081 0.000 2.709 329 V HA 0.431 4.547 4.120 -0.007 0.000 0.308 329 V C -0.395 175.519 176.094 -0.301 0.000 1.062 329 V CA -0.741 61.450 62.300 -0.183 0.000 0.901 329 V CB 2.064 33.745 31.823 -0.236 0.000 1.003 329 V HN 0.582 nan 8.190 nan 0.000 0.425 330 V N 4.966 124.721 119.914 -0.265 0.000 2.370 330 V HA 0.504 4.620 4.120 -0.007 0.000 0.279 330 V C -0.627 175.308 176.094 -0.265 0.000 1.029 330 V CA -0.267 61.964 62.300 -0.114 0.000 0.870 330 V CB 0.944 32.855 31.823 0.147 0.000 0.984 330 V HN 0.647 nan 8.190 nan 0.000 0.451 331 F N 3.006 123.060 119.950 0.174 0.000 2.443 331 F HA 0.641 5.165 4.527 -0.007 0.000 0.335 331 F C 0.599 176.464 175.800 0.109 0.000 1.104 331 F CA -0.522 57.556 58.000 0.131 0.000 1.013 331 F CB 1.513 40.620 39.000 0.178 0.000 1.136 331 F HN 0.432 nan 8.300 nan 0.000 0.470 332 E N 1.178 121.513 120.200 0.226 0.000 2.367 332 E HA 0.348 4.694 4.350 -0.007 0.000 0.273 332 E C -1.083 175.585 176.600 0.112 0.000 0.903 332 E CA -1.329 55.157 56.400 0.143 0.000 0.764 332 E CB 2.729 32.483 29.700 0.089 0.000 1.252 332 E HN 0.475 nan 8.360 nan 0.000 0.446 333 R N 1.177 121.730 120.500 0.089 0.000 2.442 333 R HA 0.327 4.663 4.340 -0.007 0.000 0.291 333 R C -0.078 176.274 176.300 0.086 0.000 1.069 333 R CA 0.057 56.202 56.100 0.074 0.000 1.022 333 R CB 0.537 30.871 30.300 0.056 0.000 0.976 333 R HN 0.624 nan 8.270 nan 0.000 0.443 334 A N 0.000 122.889 122.820 0.115 0.000 2.254 334 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 334 A CA 0.000 52.139 52.037 0.169 0.000 0.836 334 A CB 0.000 19.163 19.000 0.271 0.000 0.831 334 A HN 0.000 nan 8.150 nan 0.000 0.486