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 2h0m_1_A DATA FIRST_RESID 1 DATA SEQUENCE MALRGTVTDF SGFDGRADAE VLRKAMKGLG TDEDSILNLL TARSNAQRQQ DATA SEQUENCE IAEEFKTLFG RDLVNDMKSE LTGKFEKLIV ALMKPSRLYD AYELKHALKG DATA SEQUENCE AGTDEKVLTE IIASRTPEEL RAIKQAYEEE YGSNLEDDVV GDTSGYYQRM DATA SEQUENCE LVVLLQANRD PDCAIDDAQV ELDAQALFQA GELKWGTDEE KFITILGTRS DATA SEQUENCE VSHLRRVFDK YMTISGFQIE ETIDRETSGN LENLLLAVVK SIRSIPAYLA DATA SEQUENCE ETLYYAMKGA GTDDHTLIRV IVSRSEIDLF NIRKEFRKNF ATSLYSMIKG DATA SEQUENCE DTSGDYKKAL LLLSGGED 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.348 176.300 0.081 0.000 1.140 1 M CA 0.000 55.349 55.300 0.082 0.000 0.988 1 M CB 0.000 32.646 32.600 0.077 0.000 1.302 2 A N 2.470 125.340 122.820 0.084 0.000 2.406 2 A HA 0.815 5.137 4.320 0.004 0.000 0.243 2 A C 0.214 177.857 177.584 0.099 0.000 1.082 2 A CA -0.463 51.619 52.037 0.074 0.000 0.786 2 A CB 0.211 19.247 19.000 0.059 0.000 1.029 2 A HN 1.662 nan 8.150 nan 0.000 0.495 3 L N 1.225 122.500 121.223 0.086 0.000 2.410 3 L HA 0.482 4.824 4.340 0.004 0.000 0.273 3 L C 1.049 177.983 176.870 0.107 0.000 1.144 3 L CA 0.849 55.751 54.840 0.103 0.000 0.863 3 L CB -0.322 41.787 42.059 0.083 0.000 1.140 3 L HN 0.940 nan 8.230 nan 0.000 0.463 4 R N 2.177 122.772 120.500 0.158 0.000 2.561 4 R HA 0.755 5.097 4.340 0.004 0.000 0.297 4 R C 0.182 176.573 176.300 0.152 0.000 0.969 4 R CA -0.180 55.997 56.100 0.128 0.000 0.879 4 R CB 1.164 31.522 30.300 0.097 0.000 1.178 4 R HN 0.840 nan 8.270 nan 0.000 0.445 5 G N -0.423 108.426 108.800 0.083 0.000 2.547 5 G HA2 0.393 4.356 3.960 0.004 0.000 0.291 5 G HA3 0.393 4.356 3.960 0.004 0.000 0.291 5 G C 0.985 175.924 174.900 0.066 0.000 1.211 5 G CA 0.573 45.723 45.100 0.083 0.000 0.950 5 G HN 1.170 nan 8.290 nan 0.000 0.504 6 T N -3.110 111.486 114.554 0.069 0.000 3.105 6 T HA 0.372 4.725 4.350 0.004 0.000 0.253 6 T C 0.135 174.847 174.700 0.019 0.000 1.047 6 T CA -0.173 61.956 62.100 0.049 0.000 0.944 6 T CB 0.027 68.945 68.868 0.084 0.000 1.016 6 T HN 0.254 nan 8.240 nan 0.000 0.544 7 V N 1.726 121.646 119.914 0.009 0.000 2.709 7 V HA 0.668 4.790 4.120 0.004 0.000 0.308 7 V C -0.428 175.663 176.094 -0.006 0.000 1.062 7 V CA -0.662 61.638 62.300 0.000 0.000 0.901 7 V CB 2.253 34.069 31.823 -0.012 0.000 1.003 7 V HN 0.574 nan 8.190 nan 0.000 0.425 8 T N 0.598 115.151 114.554 -0.000 0.000 2.883 8 T HA 0.428 4.780 4.350 0.004 0.000 0.296 8 T C -1.169 173.533 174.700 0.004 0.000 1.117 8 T CA -0.912 61.185 62.100 -0.005 0.000 1.006 8 T CB 1.621 70.486 68.868 -0.005 0.000 1.191 8 T HN 0.519 nan 8.240 nan 0.000 0.508 9 D N 1.073 121.465 120.400 -0.014 0.000 2.533 9 D HA 0.109 4.752 4.640 0.004 0.000 0.236 9 D C -0.557 175.781 176.300 0.063 0.000 1.137 9 D CA 0.270 54.258 54.000 -0.020 0.000 0.867 9 D CB 0.122 40.900 40.800 -0.037 0.000 1.170 9 D HN 0.369 nan 8.370 nan 0.000 0.474 10 F N 2.105 122.007 119.950 -0.081 0.000 2.472 10 F HA 0.091 4.619 4.527 0.002 0.000 0.364 10 F C 0.773 176.604 175.800 0.051 0.000 1.090 10 F CA -0.300 57.700 58.000 0.000 0.000 1.188 10 F CB 0.663 39.688 39.000 0.041 0.000 1.105 10 F HN 0.022 nan 8.300 nan 0.000 0.536 11 S N 4.149 119.636 115.700 -0.355 0.000 2.549 11 S HA 0.424 4.896 4.470 0.004 0.000 0.279 11 S C 0.727 175.083 174.600 -0.408 0.000 1.321 11 S CA 0.462 58.490 58.200 -0.286 0.000 1.054 11 S CB 0.216 63.267 63.200 -0.248 0.000 0.899 11 S HN 1.442 nan 8.310 nan 0.000 0.497 12 G N 3.803 112.530 108.800 -0.122 0.000 2.198 12 G HA2 -0.260 3.702 3.960 0.004 0.000 0.257 12 G HA3 -0.260 3.702 3.960 0.004 0.000 0.257 12 G C -0.111 174.882 174.900 0.155 0.000 1.042 12 G CA 0.064 45.142 45.100 -0.037 0.000 0.791 12 G HN 0.804 nan 8.290 nan 0.000 0.502 13 F N 1.498 121.521 119.950 0.122 0.000 2.543 13 F HA 0.507 5.036 4.527 0.003 0.000 0.375 13 F C 0.107 175.997 175.800 0.149 0.000 1.075 13 F CA -0.876 57.284 58.000 0.267 0.000 1.225 13 F CB 1.022 40.158 39.000 0.227 0.000 1.099 13 F HN 0.070 nan 8.300 nan 0.000 0.561 14 D N 4.809 124.970 120.400 -0.398 0.000 2.446 14 D HA 0.253 4.896 4.640 0.004 0.000 0.251 14 D C 0.962 176.839 176.300 -0.705 0.000 1.137 14 D CA -0.072 53.639 54.000 -0.481 0.000 0.890 14 D CB 1.264 41.971 40.800 -0.156 0.000 1.071 14 D HN 0.762 nan 8.370 nan 0.000 0.528 15 G N 1.863 110.021 108.800 -1.070 0.000 2.422 15 G HA2 -0.253 3.710 3.960 0.004 0.000 0.218 15 G HA3 -0.253 3.710 3.960 0.004 0.000 0.218 15 G C 1.563 176.355 174.900 -0.180 0.000 1.140 15 G CA 0.408 45.147 45.100 -0.603 0.000 0.775 15 G HN 0.418 nan 8.290 nan 0.000 0.545 16 R N 0.621 121.016 120.500 -0.176 0.000 2.073 16 R HA 0.141 4.484 4.340 0.004 0.000 0.234 16 R C 3.102 179.384 176.300 -0.029 0.000 1.134 16 R CA 1.871 57.921 56.100 -0.083 0.000 0.952 16 R CB -1.105 29.137 30.300 -0.097 0.000 0.850 16 R HN 0.469 nan 8.270 nan 0.000 0.433 17 A N 0.934 123.723 122.820 -0.051 0.000 1.902 17 A HA -0.134 4.189 4.320 0.004 0.000 0.217 17 A C 2.026 179.631 177.584 0.035 0.000 1.181 17 A CA 1.844 53.879 52.037 -0.003 0.000 0.623 17 A CB -0.623 18.368 19.000 -0.015 0.000 0.818 17 A HN 0.571 nan 8.150 nan 0.000 0.443 18 D N 0.156 120.565 120.400 0.016 0.000 2.144 18 D HA -0.050 4.592 4.640 0.004 0.000 0.199 18 D C 2.210 178.589 176.300 0.132 0.000 0.984 18 D CA 1.453 55.491 54.000 0.064 0.000 0.834 18 D CB -0.420 40.435 40.800 0.093 0.000 0.955 18 D HN 0.427 nan 8.370 nan 0.000 0.465 19 A N 1.344 124.267 122.820 0.172 0.000 1.902 19 A HA -0.184 4.138 4.320 0.004 0.000 0.217 19 A C 2.050 179.879 177.584 0.408 0.000 1.181 19 A CA 1.236 53.484 52.037 0.351 0.000 0.623 19 A CB -0.318 18.883 19.000 0.334 0.000 0.818 19 A HN 0.043 nan 8.150 nan 0.000 0.443 20 E N -0.056 120.309 120.200 0.276 0.000 2.085 20 E HA -0.141 4.211 4.350 0.004 0.000 0.194 20 E C 2.196 178.888 176.600 0.154 0.000 0.994 20 E CA 1.386 57.932 56.400 0.244 0.000 0.801 20 E CB -0.591 29.204 29.700 0.157 0.000 0.743 20 E HN 0.413 nan 8.360 nan 0.000 0.453 21 V N 1.588 121.577 119.914 0.125 0.000 2.295 21 V HA -0.242 3.881 4.120 0.004 0.000 0.246 21 V C 2.525 178.674 176.094 0.091 0.000 1.049 21 V CA 1.429 63.779 62.300 0.083 0.000 1.024 21 V CB -0.518 31.340 31.823 0.057 0.000 0.648 21 V HN 0.201 nan 8.190 nan 0.000 0.447 22 L N -0.464 120.839 121.223 0.134 0.000 2.093 22 L HA -0.152 4.190 4.340 0.004 0.000 0.208 22 L C 2.696 179.672 176.870 0.178 0.000 1.085 22 L CA 1.435 56.345 54.840 0.116 0.000 0.755 22 L CB -0.616 41.474 42.059 0.052 0.000 0.904 22 L HN 0.256 nan 8.230 nan 0.000 0.435 23 R N 1.133 121.796 120.500 0.271 0.000 2.073 23 R HA -0.195 4.147 4.340 0.004 0.000 0.234 23 R C 2.271 178.545 176.300 -0.044 0.000 1.134 23 R CA 1.719 57.858 56.100 0.065 0.000 0.952 23 R CB -0.329 29.677 30.300 -0.489 0.000 0.850 23 R HN 0.180 nan 8.270 nan 0.000 0.433 24 K N -0.535 119.850 120.400 -0.025 0.000 2.097 24 K HA -0.085 4.237 4.320 0.004 0.000 0.206 24 K C 1.718 178.319 176.600 0.000 0.000 1.049 24 K CA 1.460 57.736 56.287 -0.019 0.000 0.933 24 K CB -0.233 32.269 32.500 0.002 0.000 0.717 24 K HN 0.271 nan 8.250 nan 0.000 0.442 25 A N 0.345 123.178 122.820 0.021 0.000 2.121 25 A HA -0.073 4.249 4.320 0.004 0.000 0.218 25 A C 1.780 179.376 177.584 0.020 0.000 1.154 25 A CA 1.317 53.367 52.037 0.022 0.000 0.679 25 A CB -0.173 18.846 19.000 0.031 0.000 0.795 25 A HN 0.385 nan 8.150 nan 0.000 0.458 26 M N -2.102 117.510 119.600 0.020 0.000 2.329 26 M HA 0.164 4.646 4.480 0.004 0.000 0.281 26 M C 0.585 176.885 176.300 0.001 0.000 1.088 26 M CA 0.030 55.341 55.300 0.019 0.000 1.108 26 M CB 0.537 33.159 32.600 0.036 0.000 1.657 26 M HN 0.162 nan 8.290 nan 0.000 0.579 27 K N 1.885 122.270 120.400 -0.024 0.000 2.339 27 K HA 0.416 4.738 4.320 0.004 0.000 0.286 27 K C 0.072 176.653 176.600 -0.031 0.000 1.050 27 K CA 0.666 56.923 56.287 -0.049 0.000 0.956 27 K CB 0.421 32.858 32.500 -0.105 0.000 0.990 27 K HN 0.282 nan 8.250 nan 0.000 0.475 28 G N 0.801 109.587 108.800 -0.023 0.000 2.525 28 G HA2 -0.186 3.776 3.960 0.004 0.000 0.685 28 G HA3 -0.186 3.776 3.960 0.004 0.000 0.685 28 G C -1.269 173.626 174.900 -0.008 0.000 1.290 28 G CA -0.517 44.574 45.100 -0.015 0.000 0.915 28 G HN 0.613 nan 8.290 nan 0.000 0.548 29 L N 1.063 122.283 121.223 -0.006 0.000 2.397 29 L HA 0.699 5.041 4.340 0.004 0.000 0.271 29 L C 1.554 178.422 176.870 -0.002 0.000 1.148 29 L CA 1.646 56.484 54.840 -0.003 0.000 0.825 29 L CB 0.304 42.362 42.059 -0.003 0.000 1.117 29 L HN 3.032 nan 8.230 nan 0.000 0.456 30 G N 3.122 111.922 108.800 0.000 0.000 2.846 30 G HA2 -0.123 3.839 3.960 0.004 0.000 0.660 30 G HA3 -0.123 3.839 3.960 0.004 0.000 0.660 30 G C -0.258 174.645 174.900 0.005 0.000 1.464 30 G CA -0.222 44.879 45.100 0.002 0.000 0.891 30 G HN 1.325 nan 8.290 nan 0.000 0.552 31 T N 0.439 114.997 114.554 0.008 0.000 2.916 31 T HA 0.488 4.840 4.350 0.004 0.000 0.298 31 T C -0.769 173.938 174.700 0.012 0.000 1.031 31 T CA -0.287 61.823 62.100 0.017 0.000 0.993 31 T CB 1.911 70.799 68.868 0.033 0.000 1.045 31 T HN 0.731 nan 8.240 nan 0.000 0.454 32 D N 2.108 122.518 120.400 0.015 0.000 2.563 32 D HA 0.205 4.847 4.640 0.004 0.000 0.222 32 D C 0.979 177.292 176.300 0.022 0.000 1.145 32 D CA -0.383 53.622 54.000 0.009 0.000 1.001 32 D CB 0.565 41.371 40.800 0.009 0.000 1.049 32 D HN 0.417 nan 8.370 nan 0.000 0.515 33 E N 0.890 121.095 120.200 0.008 0.000 2.171 33 E HA -0.188 4.164 4.350 0.004 0.000 0.197 33 E C 1.130 177.734 176.600 0.007 0.000 0.997 33 E CA 1.134 57.544 56.400 0.017 0.000 0.810 33 E CB 0.133 29.717 29.700 -0.194 0.000 0.738 33 E HN 0.495 nan 8.360 nan 0.000 0.467 34 D N -0.819 119.562 120.400 -0.032 0.000 2.103 34 D HA -0.047 4.595 4.640 0.004 0.000 0.199 34 D C 1.725 178.032 176.300 0.012 0.000 0.978 34 D CA 1.245 55.231 54.000 -0.025 0.000 0.829 34 D CB 0.067 40.846 40.800 -0.035 0.000 0.981 34 D HN -0.023 nan 8.370 nan 0.000 0.464 35 S N -0.269 115.439 115.700 0.014 0.000 2.387 35 S HA -0.173 4.299 4.470 0.004 0.000 0.230 35 S C 2.019 176.636 174.600 0.029 0.000 1.035 35 S CA 0.688 58.899 58.200 0.019 0.000 1.014 35 S CB -0.268 62.943 63.200 0.019 0.000 0.836 35 S HN 0.317 nan 8.310 nan 0.000 0.466 36 I N 1.390 121.995 120.570 0.057 0.000 2.163 36 I HA -0.207 3.965 4.170 0.004 0.000 0.240 36 I C 2.291 178.455 176.117 0.077 0.000 1.081 36 I CA 1.152 62.493 61.300 0.068 0.000 1.353 36 I CB -0.527 37.543 38.000 0.116 0.000 1.054 36 I HN 0.309 nan 8.210 nan 0.000 0.407 37 L N -0.639 120.676 121.223 0.154 0.000 2.141 37 L HA -0.040 4.302 4.340 0.004 0.000 0.209 37 L C 2.000 178.901 176.870 0.052 0.000 1.094 37 L CA 1.701 56.629 54.840 0.148 0.000 0.763 37 L CB -1.108 41.112 42.059 0.268 0.000 0.908 37 L HN 0.109 nan 8.230 nan 0.000 0.437 38 N N 0.517 119.233 118.700 0.027 0.000 2.142 38 N HA -0.123 4.619 4.740 0.004 0.000 0.186 38 N C 1.917 177.402 175.510 -0.042 0.000 1.023 38 N CA 1.768 54.815 53.050 -0.004 0.000 0.852 38 N CB -0.331 38.153 38.487 -0.004 0.000 0.998 38 N HN 0.457 nan 8.380 nan 0.000 0.424 39 L N 0.832 122.029 121.223 -0.042 0.000 1.988 39 L HA -0.063 4.279 4.340 0.004 0.000 0.207 39 L C 2.093 178.911 176.870 -0.087 0.000 1.071 39 L CA 1.035 55.825 54.840 -0.083 0.000 0.744 39 L CB -0.267 41.762 42.059 -0.049 0.000 0.893 39 L HN 0.066 nan 8.230 nan 0.000 0.433 40 L N -0.631 120.559 121.223 -0.054 0.000 2.056 40 L HA -0.191 4.151 4.340 0.004 0.000 0.207 40 L C 2.638 179.464 176.870 -0.073 0.000 1.078 40 L CA 1.716 56.515 54.840 -0.069 0.000 0.749 40 L CB -1.140 40.874 42.059 -0.076 0.000 0.901 40 L HN 0.478 nan 8.230 nan 0.000 0.433 41 T N -2.590 111.935 114.554 -0.049 0.000 2.946 41 T HA -0.083 4.269 4.350 0.004 0.000 0.271 41 T C 1.340 176.014 174.700 -0.043 0.000 1.104 41 T CA 0.982 63.057 62.100 -0.041 0.000 1.114 41 T CB -0.174 68.684 68.868 -0.016 0.000 0.867 41 T HN 0.341 nan 8.240 nan 0.000 0.513 42 A N 0.429 123.207 122.820 -0.070 0.000 2.503 42 A HA 0.443 4.766 4.320 0.004 0.000 0.263 42 A C 0.684 178.191 177.584 -0.128 0.000 1.258 42 A CA -0.707 51.283 52.037 -0.078 0.000 0.936 42 A CB 0.305 19.234 19.000 -0.118 0.000 1.070 42 A HN 0.234 nan 8.150 nan 0.000 0.522 43 R N 0.594 121.020 120.500 -0.123 0.000 2.778 43 R HA 0.503 4.845 4.340 0.004 0.000 0.277 43 R C 0.092 176.323 176.300 -0.116 0.000 0.977 43 R CA -0.104 55.916 56.100 -0.133 0.000 0.950 43 R CB 1.473 31.681 30.300 -0.153 0.000 1.165 43 R HN 0.385 nan 8.270 nan 0.000 0.474 44 S N 0.279 115.895 115.700 -0.140 0.000 2.624 44 S HA 0.049 4.521 4.470 0.004 0.000 0.263 44 S C 1.094 175.612 174.600 -0.136 0.000 1.287 44 S CA -0.577 57.553 58.200 -0.118 0.000 0.990 44 S CB 1.112 64.244 63.200 -0.112 0.000 0.950 44 S HN 0.679 nan 8.310 nan 0.000 0.561 45 N N 1.282 119.919 118.700 -0.105 0.000 2.069 45 N HA -0.202 4.540 4.740 0.004 0.000 0.191 45 N C 1.915 177.364 175.510 -0.101 0.000 1.031 45 N CA 1.738 54.726 53.050 -0.103 0.000 0.852 45 N CB -0.904 37.531 38.487 -0.086 0.000 1.018 45 N HN 0.812 nan 8.380 nan 0.000 0.423 46 A N 1.023 123.785 122.820 -0.097 0.000 1.917 46 A HA -0.212 4.110 4.320 0.004 0.000 0.219 46 A C 2.218 179.723 177.584 -0.131 0.000 1.182 46 A CA 1.638 53.621 52.037 -0.089 0.000 0.633 46 A CB -0.741 18.213 19.000 -0.077 0.000 0.819 46 A HN 0.561 nan 8.150 nan 0.000 0.448 47 Q N -0.998 118.647 119.800 -0.258 0.000 2.119 47 Q HA -0.134 4.208 4.340 0.004 0.000 0.201 47 Q C 2.354 178.242 176.000 -0.186 0.000 0.972 47 Q CA 1.263 56.774 55.803 -0.487 0.000 0.847 47 Q CB -0.173 28.011 28.738 -0.925 0.000 0.903 47 Q HN 0.634 nan 8.270 nan 0.000 0.433 48 R N 0.321 120.742 120.500 -0.132 0.000 2.105 48 R HA -0.161 4.181 4.340 0.004 0.000 0.239 48 R C 2.237 178.527 176.300 -0.018 0.000 1.135 48 R CA 1.154 57.219 56.100 -0.058 0.000 0.967 48 R CB -0.088 30.157 30.300 -0.093 0.000 0.861 48 R HN 0.279 nan 8.270 nan 0.000 0.442 49 Q N 0.669 120.454 119.800 -0.025 0.000 2.119 49 Q HA -0.149 4.193 4.340 0.004 0.000 0.201 49 Q C 2.002 178.034 176.000 0.053 0.000 0.972 49 Q CA 1.438 57.242 55.803 0.001 0.000 0.847 49 Q CB -0.163 28.571 28.738 -0.008 0.000 0.903 49 Q HN 0.518 nan 8.270 nan 0.000 0.433 50 Q N 0.084 119.942 119.800 0.097 0.000 2.079 50 Q HA -0.054 4.288 4.340 0.004 0.000 0.200 50 Q C 2.258 178.381 176.000 0.205 0.000 0.974 50 Q CA 0.899 56.810 55.803 0.181 0.000 0.840 50 Q CB -0.102 28.827 28.738 0.318 0.000 0.898 50 Q HN 0.360 nan 8.270 nan 0.000 0.430 51 I N 0.758 121.480 120.570 0.252 0.000 2.163 51 I HA -0.305 3.867 4.170 0.004 0.000 0.243 51 I C 2.461 178.672 176.117 0.156 0.000 1.085 51 I CA 1.029 62.454 61.300 0.209 0.000 1.347 51 I CB -0.482 37.633 38.000 0.191 0.000 1.044 51 I HN 0.170 nan 8.210 nan 0.000 0.408 52 A N 0.365 123.239 122.820 0.090 0.000 1.908 52 A HA -0.285 4.037 4.320 0.004 0.000 0.218 52 A C 2.219 179.883 177.584 0.133 0.000 1.181 52 A CA 2.241 54.317 52.037 0.065 0.000 0.627 52 A CB -0.540 18.462 19.000 0.003 0.000 0.818 52 A HN 0.430 nan 8.150 nan 0.000 0.445 53 E N 0.016 120.280 120.200 0.108 0.000 2.072 53 E HA -0.128 4.224 4.350 0.004 0.000 0.190 53 E C 1.882 178.536 176.600 0.091 0.000 0.982 53 E CA 1.290 57.745 56.400 0.091 0.000 0.803 53 E CB -0.199 29.539 29.700 0.064 0.000 0.755 53 E HN 0.503 nan 8.360 nan 0.000 0.453 54 E N -0.287 119.971 120.200 0.097 0.000 2.153 54 E HA -0.169 4.183 4.350 0.004 0.000 0.194 54 E C 1.904 178.539 176.600 0.059 0.000 0.988 54 E CA 0.664 57.093 56.400 0.049 0.000 0.811 54 E CB -0.454 29.270 29.700 0.038 0.000 0.746 54 E HN 0.371 nan 8.360 nan 0.000 0.466 55 F N 1.798 121.770 119.950 0.037 0.000 2.113 55 F HA -0.167 4.362 4.527 0.004 0.000 0.297 55 F C 2.453 178.324 175.800 0.117 0.000 1.103 55 F CA 1.683 59.774 58.000 0.152 0.000 1.248 55 F CB 0.071 39.178 39.000 0.179 0.000 0.999 55 F HN -0.116 nan 8.300 nan 0.000 0.475 56 K N -0.460 120.112 120.400 0.287 0.000 2.097 56 K HA -0.189 4.133 4.320 0.004 0.000 0.206 56 K C 2.220 178.818 176.600 -0.003 0.000 1.049 56 K CA 1.740 58.115 56.287 0.146 0.000 0.933 56 K CB -0.420 32.169 32.500 0.149 0.000 0.717 56 K HN 0.428 nan 8.250 nan 0.000 0.442 57 T N -0.507 114.022 114.554 -0.043 0.000 2.904 57 T HA -0.066 4.287 4.350 0.004 0.000 0.267 57 T C 1.839 176.401 174.700 -0.230 0.000 1.059 57 T CA 0.926 62.964 62.100 -0.103 0.000 1.137 57 T CB -0.129 68.694 68.868 -0.075 0.000 0.879 57 T HN 0.192 nan 8.240 nan 0.000 0.467 58 L N -1.292 119.671 121.223 -0.434 0.000 2.131 58 L HA 0.200 4.542 4.340 0.004 0.000 0.206 58 L C 1.953 178.310 176.870 -0.855 0.000 1.087 58 L CA 1.087 55.435 54.840 -0.819 0.000 0.767 58 L CB -0.221 40.961 42.059 -1.462 0.000 0.917 58 L HN 0.265 nan 8.230 nan 0.000 0.441 59 F N -1.220 118.595 119.950 -0.224 0.000 2.752 59 F HA 0.362 4.891 4.527 0.003 0.000 0.310 59 F C 1.678 177.384 175.800 -0.156 0.000 1.097 59 F CA 0.064 57.910 58.000 -0.257 0.000 1.238 59 F CB -0.359 38.324 39.000 -0.528 0.000 1.061 59 F HN 0.035 nan 8.300 nan 0.000 0.591 60 G N 1.646 110.457 108.800 0.018 0.000 2.198 60 G HA2 -0.303 3.659 3.960 0.004 0.000 0.260 60 G HA3 -0.303 3.659 3.960 0.004 0.000 0.260 60 G C 0.231 175.178 174.900 0.078 0.000 1.025 60 G CA 0.008 45.131 45.100 0.038 0.000 0.769 60 G HN 0.385 nan 8.290 nan 0.000 0.507 61 R N -0.393 120.182 120.500 0.126 0.000 2.854 61 R HA 0.492 4.834 4.340 0.004 0.000 0.271 61 R C -1.209 175.295 176.300 0.341 0.000 0.994 61 R CA -0.999 55.224 56.100 0.204 0.000 0.945 61 R CB 1.464 31.891 30.300 0.212 0.000 1.194 61 R HN 0.162 nan 8.270 nan 0.000 0.476 62 D N 2.719 123.283 120.400 0.273 0.000 2.396 62 D HA 0.018 4.660 4.640 0.004 0.000 0.225 62 D C 0.889 177.267 176.300 0.130 0.000 1.121 62 D CA -0.296 53.822 54.000 0.197 0.000 0.853 62 D CB 1.350 42.207 40.800 0.096 0.000 1.043 62 D HN 0.277 nan 8.370 nan 0.000 0.500 63 L N 5.346 126.565 121.223 -0.005 0.000 1.997 63 L HA -0.246 4.096 4.340 0.004 0.000 0.216 63 L C 2.019 178.708 176.870 -0.303 0.000 1.074 63 L CA 1.933 56.444 54.840 -0.547 0.000 0.763 63 L CB -0.710 40.960 42.059 -0.648 0.000 0.890 63 L HN 0.384 nan 8.230 nan 0.000 0.434 64 V N 0.109 119.922 119.914 -0.168 0.000 2.343 64 V HA -0.338 3.784 4.120 0.004 0.000 0.247 64 V C 2.282 178.324 176.094 -0.087 0.000 1.051 64 V CA 2.313 64.535 62.300 -0.129 0.000 1.036 64 V CB -0.988 30.777 31.823 -0.097 0.000 0.654 64 V HN 0.585 nan 8.190 nan 0.000 0.451 65 N N -0.035 118.639 118.700 -0.042 0.000 2.166 65 N HA -0.194 4.548 4.740 0.004 0.000 0.186 65 N C 1.483 176.984 175.510 -0.014 0.000 1.019 65 N CA 1.418 54.460 53.050 -0.013 0.000 0.856 65 N CB -0.181 38.317 38.487 0.019 0.000 0.993 65 N HN 0.479 nan 8.380 nan 0.000 0.426 66 D N 0.728 121.118 120.400 -0.016 0.000 2.117 66 D HA -0.099 4.544 4.640 0.004 0.000 0.197 66 D C 1.921 178.193 176.300 -0.046 0.000 0.987 66 D CA 1.047 55.042 54.000 -0.007 0.000 0.829 66 D CB -0.086 40.732 40.800 0.031 0.000 0.961 66 D HN 0.280 nan 8.370 nan 0.000 0.460 67 M N 0.070 119.609 119.600 -0.100 0.000 2.175 67 M HA -0.109 4.373 4.480 0.004 0.000 0.264 67 M C 1.964 178.219 176.300 -0.076 0.000 1.063 67 M CA 1.142 56.380 55.300 -0.102 0.000 1.119 67 M CB -0.117 32.387 32.600 -0.159 0.000 1.377 67 M HN -0.086 nan 8.290 nan 0.000 0.415 68 K N -0.215 120.143 120.400 -0.069 0.000 2.103 68 K HA -0.095 4.228 4.320 0.004 0.000 0.207 68 K C 2.114 178.700 176.600 -0.023 0.000 1.048 68 K CA 1.516 57.774 56.287 -0.048 0.000 0.930 68 K CB -0.142 32.336 32.500 -0.036 0.000 0.716 68 K HN 0.164 nan 8.250 nan 0.000 0.444 69 S N 0.829 116.521 115.700 -0.014 0.000 2.355 69 S HA -0.096 4.376 4.470 0.004 0.000 0.222 69 S C 1.700 176.302 174.600 0.004 0.000 1.031 69 S CA 1.078 59.277 58.200 -0.001 0.000 0.993 69 S CB -0.053 63.150 63.200 0.006 0.000 0.859 69 S HN 0.267 nan 8.310 nan 0.000 0.453 70 E N 0.506 120.708 120.200 0.003 0.000 2.158 70 E HA 0.117 4.469 4.350 0.004 0.000 0.191 70 E C 0.602 177.224 176.600 0.037 0.000 0.982 70 E CA 0.350 56.760 56.400 0.017 0.000 0.823 70 E CB -0.010 29.700 29.700 0.017 0.000 0.766 70 E HN 0.441 nan 8.360 nan 0.000 0.468 71 L N -0.353 120.890 121.223 0.033 0.000 2.365 71 L HA 0.427 4.769 4.340 0.004 0.000 0.267 71 L C 0.508 177.410 176.870 0.053 0.000 1.033 71 L CA -0.431 54.456 54.840 0.079 0.000 0.802 71 L CB 1.680 43.766 42.059 0.044 0.000 1.267 71 L HN -0.151 nan 8.230 nan 0.000 0.457 72 T N -0.955 113.654 114.554 0.092 0.000 2.843 72 T HA 0.651 5.003 4.350 0.004 0.000 0.302 72 T C -0.192 174.539 174.700 0.052 0.000 1.232 72 T CA 0.463 62.591 62.100 0.046 0.000 1.009 72 T CB 1.542 70.430 68.868 0.034 0.000 1.254 72 T HN 1.133 nan 8.240 nan 0.000 0.504 73 G N 2.179 110.976 108.800 -0.006 0.000 2.525 73 G HA2 -0.250 3.712 3.960 0.004 0.000 0.248 73 G HA3 -0.250 3.712 3.960 0.004 0.000 0.248 73 G C 0.737 175.569 174.900 -0.113 0.000 1.238 73 G CA 0.525 45.597 45.100 -0.047 0.000 0.926 73 G HN 1.021 nan 8.290 nan 0.000 0.574 74 K N -0.516 119.745 120.400 -0.232 0.000 2.155 74 K HA 0.138 4.460 4.320 0.004 0.000 0.203 74 K C 2.295 178.693 176.600 -0.337 0.000 1.052 74 K CA 1.981 57.964 56.287 -0.506 0.000 0.948 74 K CB -0.574 31.206 32.500 -1.201 0.000 0.728 74 K HN 0.601 nan 8.250 nan 0.000 0.448 75 F N 2.240 122.052 119.950 -0.230 0.000 2.102 75 F HA -0.097 4.432 4.527 0.003 0.000 0.298 75 F C 2.438 178.221 175.800 -0.028 0.000 1.105 75 F CA 1.754 59.745 58.000 -0.016 0.000 1.239 75 F CB -0.335 38.677 39.000 0.020 0.000 0.991 75 F HN 0.138 nan 8.300 nan 0.000 0.474 76 E N 0.730 120.822 120.200 -0.178 0.000 2.110 76 E HA -0.193 4.159 4.350 0.004 0.000 0.193 76 E C 2.241 178.709 176.600 -0.220 0.000 0.988 76 E CA 1.681 57.925 56.400 -0.261 0.000 0.804 76 E CB -0.035 29.602 29.700 -0.104 0.000 0.745 76 E HN 0.319 nan 8.360 nan 0.000 0.458 77 K N 0.445 120.753 120.400 -0.152 0.000 2.063 77 K HA -0.151 4.171 4.320 0.004 0.000 0.208 77 K C 2.234 178.782 176.600 -0.087 0.000 1.048 77 K CA 1.150 57.374 56.287 -0.104 0.000 0.928 77 K CB -0.887 31.557 32.500 -0.093 0.000 0.713 77 K HN 0.288 nan 8.250 nan 0.000 0.442 78 L N 0.378 121.550 121.223 -0.086 0.000 2.109 78 L HA 0.044 4.386 4.340 0.004 0.000 0.207 78 L C 1.995 178.763 176.870 -0.170 0.000 1.086 78 L CA 1.581 56.398 54.840 -0.038 0.000 0.760 78 L CB -0.384 41.753 42.059 0.131 0.000 0.910 78 L HN 0.091 nan 8.230 nan 0.000 0.437 79 I N -0.801 119.578 120.570 -0.319 0.000 2.179 79 I HA -0.211 3.961 4.170 0.004 0.000 0.242 79 I C 2.600 178.562 176.117 -0.258 0.000 1.088 79 I CA 1.172 62.268 61.300 -0.340 0.000 1.357 79 I CB -1.301 36.393 38.000 -0.510 0.000 1.051 79 I HN 0.099 nan 8.210 nan 0.000 0.409 80 V N 1.516 121.292 119.914 -0.231 0.000 2.324 80 V HA -0.305 3.817 4.120 0.004 0.000 0.250 80 V C 2.826 178.777 176.094 -0.238 0.000 1.060 80 V CA 1.997 64.177 62.300 -0.200 0.000 1.042 80 V CB -1.135 30.600 31.823 -0.146 0.000 0.650 80 V HN 0.480 nan 8.190 nan 0.000 0.450 81 A N -0.639 122.050 122.820 -0.218 0.000 1.930 81 A HA -0.131 4.191 4.320 0.004 0.000 0.217 81 A C 2.087 179.371 177.584 -0.500 0.000 1.175 81 A CA 1.485 53.325 52.037 -0.329 0.000 0.627 81 A CB -0.492 18.410 19.000 -0.162 0.000 0.815 81 A HN 0.399 nan 8.150 nan 0.000 0.443 82 L N -0.854 120.169 121.223 -0.333 0.000 2.131 82 L HA -0.093 4.250 4.340 0.004 0.000 0.210 82 L C 2.412 179.130 176.870 -0.254 0.000 1.092 82 L CA 1.505 56.175 54.840 -0.284 0.000 0.759 82 L CB -0.903 41.033 42.059 -0.204 0.000 0.903 82 L HN 0.327 nan 8.230 nan 0.000 0.435 83 M N -0.964 118.492 119.600 -0.241 0.000 2.349 83 M HA -0.048 4.434 4.480 0.004 0.000 0.266 83 M C 0.905 177.089 176.300 -0.193 0.000 1.076 83 M CA 0.259 55.441 55.300 -0.198 0.000 1.126 83 M CB -0.828 31.662 32.600 -0.183 0.000 1.392 83 M HN -0.038 nan 8.290 nan 0.000 0.440 84 K N 2.507 122.755 120.400 -0.253 0.000 2.453 84 K HA 0.062 4.384 4.320 0.004 0.000 0.280 84 K C -2.404 174.117 176.600 -0.131 0.000 1.045 84 K CA -1.283 54.879 56.287 -0.210 0.000 1.059 84 K CB -0.054 32.295 32.500 -0.252 0.000 0.901 84 K HN -0.047 nan 8.250 nan 0.000 0.475 85 P HA -0.049 nan 4.420 nan 0.000 0.263 85 P C 0.068 177.376 177.300 0.014 0.000 1.175 85 P CA 0.257 63.339 63.100 -0.031 0.000 0.761 85 P CB 0.677 32.370 31.700 -0.012 0.000 0.794 86 S N 2.753 118.458 115.700 0.008 0.000 2.374 86 S HA -0.244 4.228 4.470 0.004 0.000 0.227 86 S C 1.812 176.474 174.600 0.104 0.000 1.037 86 S CA 1.270 59.503 58.200 0.056 0.000 1.024 86 S CB -0.485 62.733 63.200 0.029 0.000 0.861 86 S HN 0.530 nan 8.310 nan 0.000 0.456 87 R N 0.615 121.159 120.500 0.074 0.000 2.152 87 R HA -0.001 4.342 4.340 0.004 0.000 0.232 87 R C 1.558 177.922 176.300 0.107 0.000 1.117 87 R CA 0.983 57.130 56.100 0.078 0.000 0.981 87 R CB -0.167 30.163 30.300 0.050 0.000 0.870 87 R HN 0.400 nan 8.270 nan 0.000 0.451 88 L N -1.110 120.185 121.223 0.120 0.000 2.554 88 L HA 0.014 4.356 4.340 0.004 0.000 0.225 88 L C 1.661 178.692 176.870 0.268 0.000 1.104 88 L CA -0.043 54.894 54.840 0.161 0.000 0.866 88 L CB -0.250 41.872 42.059 0.106 0.000 1.047 88 L HN 0.154 nan 8.230 nan 0.000 0.468 89 Y N 1.736 122.101 120.300 0.109 0.000 2.220 89 Y HA -0.197 4.355 4.550 0.004 0.000 0.291 89 Y C 2.132 178.168 175.900 0.226 0.000 1.129 89 Y CA 1.375 59.556 58.100 0.135 0.000 1.161 89 Y CB -0.024 38.470 38.460 0.057 0.000 0.997 89 Y HN 0.172 nan 8.280 nan 0.000 0.522 90 D N -0.114 120.338 120.400 0.086 0.000 2.117 90 D HA -0.143 4.499 4.640 0.004 0.000 0.197 90 D C 2.289 178.663 176.300 0.123 0.000 0.987 90 D CA 1.485 55.498 54.000 0.022 0.000 0.829 90 D CB -0.568 40.271 40.800 0.065 0.000 0.961 90 D HN 0.423 nan 8.370 nan 0.000 0.460 91 A N 0.050 123.017 122.820 0.246 0.000 1.933 91 A HA -0.215 4.107 4.320 0.004 0.000 0.218 91 A C 2.185 180.062 177.584 0.489 0.000 1.175 91 A CA 1.283 53.576 52.037 0.427 0.000 0.628 91 A CB -1.054 18.233 19.000 0.479 0.000 0.814 91 A HN 0.357 nan 8.150 nan 0.000 0.444 92 Y N 0.758 121.243 120.300 0.309 0.000 2.097 92 Y HA -0.231 4.321 4.550 0.004 0.000 0.282 92 Y C 2.402 178.412 175.900 0.183 0.000 1.152 92 Y CA 2.293 60.572 58.100 0.299 0.000 1.136 92 Y CB -0.100 38.505 38.460 0.241 0.000 0.975 92 Y HN 0.319 nan 8.280 nan 0.000 0.498 93 E N 0.479 120.721 120.200 0.071 0.000 2.051 93 E HA -0.209 4.143 4.350 0.004 0.000 0.192 93 E C 2.360 178.967 176.600 0.012 0.000 0.991 93 E CA 1.575 57.948 56.400 -0.046 0.000 0.799 93 E CB -0.562 29.038 29.700 -0.167 0.000 0.748 93 E HN 0.565 nan 8.360 nan 0.000 0.449 94 L N 0.646 121.904 121.223 0.058 0.000 2.017 94 L HA -0.212 4.130 4.340 0.004 0.000 0.208 94 L C 2.609 179.533 176.870 0.090 0.000 1.073 94 L CA 1.310 56.192 54.840 0.070 0.000 0.745 94 L CB -0.439 41.657 42.059 0.061 0.000 0.894 94 L HN 0.070 nan 8.230 nan 0.000 0.432 95 K N -0.121 120.351 120.400 0.120 0.000 2.063 95 K HA -0.212 4.110 4.320 0.004 0.000 0.208 95 K C 1.978 178.429 176.600 -0.248 0.000 1.048 95 K CA 1.668 57.882 56.287 -0.123 0.000 0.928 95 K CB -0.193 31.832 32.500 -0.791 0.000 0.713 95 K HN 0.296 nan 8.250 nan 0.000 0.442 96 H N -0.898 117.995 119.070 -0.295 0.000 2.495 96 H HA 0.157 4.715 4.556 0.004 0.000 0.287 96 H C 1.556 176.812 175.328 -0.120 0.000 1.033 96 H CA 1.135 57.032 56.048 -0.251 0.000 1.307 96 H CB -0.061 29.494 29.762 -0.346 0.000 1.401 96 H HN 0.361 nan 8.280 nan 0.000 0.555 97 A N 0.408 123.246 122.820 0.030 0.000 2.066 97 A HA 0.035 4.358 4.320 0.004 0.000 0.218 97 A C 0.888 178.474 177.584 0.003 0.000 1.157 97 A CA 0.371 52.429 52.037 0.035 0.000 0.670 97 A CB -0.246 18.780 19.000 0.044 0.000 0.804 97 A HN 0.244 nan 8.150 nan 0.000 0.453 98 L N 0.502 121.708 121.223 -0.028 0.000 2.282 98 L HA 0.286 4.628 4.340 0.004 0.000 0.287 98 L C -0.037 176.803 176.870 -0.050 0.000 1.075 98 L CA -0.002 54.823 54.840 -0.026 0.000 0.839 98 L CB 0.699 42.753 42.059 -0.008 0.000 1.219 98 L HN 0.167 nan 8.230 nan 0.000 0.434 99 K N 2.776 123.157 120.400 -0.032 0.000 3.257 99 K HA 0.302 4.624 4.320 0.004 0.000 0.196 99 K C 0.622 177.207 176.600 -0.024 0.000 1.089 99 K CA -0.047 56.216 56.287 -0.040 0.000 0.959 99 K CB 1.336 33.815 32.500 -0.036 0.000 0.719 99 K HN 0.762 nan 8.250 nan 0.000 0.446 100 G N 1.597 110.387 108.800 -0.018 0.000 2.596 100 G HA2 -0.459 3.503 3.960 0.004 0.000 0.295 100 G HA3 -0.459 3.503 3.960 0.004 0.000 0.295 100 G C 0.958 175.856 174.900 -0.004 0.000 1.240 100 G CA 0.320 45.413 45.100 -0.010 0.000 0.985 100 G HN 0.366 nan 8.290 nan 0.000 0.555 101 A N -0.369 122.448 122.820 -0.005 0.000 2.019 101 A HA 0.326 4.648 4.320 0.004 0.000 0.219 101 A C 2.631 180.213 177.584 -0.004 0.000 1.164 101 A CA 2.357 54.391 52.037 -0.004 0.000 0.644 101 A CB -0.776 18.220 19.000 -0.007 0.000 0.805 101 A HN 2.193 nan 8.150 nan 0.000 0.449 102 G N -0.745 108.051 108.800 -0.007 0.000 3.124 102 G HA2 0.261 4.223 3.960 0.004 0.000 0.212 102 G HA3 0.261 4.223 3.960 0.004 0.000 0.212 102 G C 0.502 175.401 174.900 -0.001 0.000 1.181 102 G CA 0.402 45.498 45.100 -0.006 0.000 0.803 102 G HN 0.322 nan 8.290 nan 0.000 0.529 103 T N 1.093 115.649 114.554 0.004 0.000 2.939 103 T HA 0.011 4.363 4.350 0.004 0.000 0.312 103 T C -0.022 174.692 174.700 0.023 0.000 1.064 103 T CA 0.524 62.633 62.100 0.016 0.000 1.136 103 T CB 0.978 69.863 68.868 0.029 0.000 1.035 103 T HN 0.143 nan 8.240 nan 0.000 0.538 104 D N 2.516 122.936 120.400 0.034 0.000 2.500 104 D HA 0.193 4.835 4.640 0.004 0.000 0.219 104 D C 0.904 177.236 176.300 0.053 0.000 1.137 104 D CA -0.462 53.561 54.000 0.039 0.000 0.946 104 D CB 0.590 41.424 40.800 0.057 0.000 1.022 104 D HN 0.433 nan 8.370 nan 0.000 0.518 105 E N 1.810 122.038 120.200 0.047 0.000 2.160 105 E HA -0.189 4.163 4.350 0.004 0.000 0.195 105 E C 1.622 178.278 176.600 0.094 0.000 0.991 105 E CA 1.204 57.658 56.400 0.089 0.000 0.810 105 E CB 0.182 29.835 29.700 -0.078 0.000 0.742 105 E HN 0.459 nan 8.360 nan 0.000 0.466 106 K N 0.136 120.558 120.400 0.037 0.000 2.063 106 K HA -0.125 4.197 4.320 0.004 0.000 0.208 106 K C 2.120 178.753 176.600 0.054 0.000 1.048 106 K CA 1.410 57.721 56.287 0.040 0.000 0.928 106 K CB -0.234 32.273 32.500 0.012 0.000 0.713 106 K HN 0.021 nan 8.250 nan 0.000 0.442 107 V N 2.104 122.039 119.914 0.035 0.000 2.307 107 V HA -0.224 3.898 4.120 0.004 0.000 0.245 107 V C 2.293 178.418 176.094 0.051 0.000 1.045 107 V CA 1.492 63.803 62.300 0.018 0.000 1.024 107 V CB -0.471 31.353 31.823 0.001 0.000 0.651 107 V HN 0.271 nan 8.190 nan 0.000 0.449 108 L N -0.292 120.977 121.223 0.076 0.000 1.990 108 L HA -0.252 4.090 4.340 0.004 0.000 0.213 108 L C 2.656 179.582 176.870 0.093 0.000 1.072 108 L CA 2.273 57.159 54.840 0.077 0.000 0.755 108 L CB -1.253 40.873 42.059 0.111 0.000 0.889 108 L HN 0.354 nan 8.230 nan 0.000 0.432 109 T N -0.943 113.709 114.554 0.162 0.000 2.652 109 T HA -0.273 4.079 4.350 0.004 0.000 0.267 109 T C 1.780 176.572 174.700 0.154 0.000 1.039 109 T CA 1.828 64.032 62.100 0.175 0.000 1.153 109 T CB -0.212 68.788 68.868 0.220 0.000 0.863 109 T HN 0.417 nan 8.240 nan 0.000 0.428 110 E N 0.380 120.685 120.200 0.175 0.000 2.038 110 E HA -0.150 4.202 4.350 0.004 0.000 0.195 110 E C 2.191 178.913 176.600 0.203 0.000 1.000 110 E CA 1.313 57.861 56.400 0.247 0.000 0.803 110 E CB -0.256 29.530 29.700 0.143 0.000 0.750 110 E HN 0.497 nan 8.360 nan 0.000 0.448 111 I N 0.613 121.249 120.570 0.110 0.000 2.233 111 I HA -0.241 3.931 4.170 0.004 0.000 0.243 111 I C 2.415 178.571 176.117 0.065 0.000 1.093 111 I CA 0.909 62.257 61.300 0.079 0.000 1.380 111 I CB -0.121 37.901 38.000 0.036 0.000 1.067 111 I HN 0.190 nan 8.210 nan 0.000 0.413 112 I N 0.616 121.212 120.570 0.042 0.000 2.315 112 I HA -0.241 3.932 4.170 0.004 0.000 0.248 112 I C 2.686 178.811 176.117 0.013 0.000 1.117 112 I CA 1.169 62.477 61.300 0.013 0.000 1.404 112 I CB -0.476 37.510 38.000 -0.023 0.000 1.071 112 I HN 0.163 nan 8.210 nan 0.000 0.419 113 A N 0.463 123.294 122.820 0.017 0.000 1.969 113 A HA -0.169 4.153 4.320 0.004 0.000 0.218 113 A C 2.359 179.927 177.584 -0.027 0.000 1.169 113 A CA 2.022 54.038 52.037 -0.034 0.000 0.635 113 A CB -0.488 18.441 19.000 -0.119 0.000 0.810 113 A HN 0.518 nan 8.150 nan 0.000 0.445 114 S N -2.129 113.604 115.700 0.055 0.000 2.523 114 S HA 0.359 4.831 4.470 0.004 0.000 0.217 114 S C 0.572 175.229 174.600 0.096 0.000 0.996 114 S CA -0.490 57.776 58.200 0.108 0.000 0.921 114 S CB 0.175 63.541 63.200 0.276 0.000 0.829 114 S HN 0.281 nan 8.310 nan 0.000 0.495 115 R N 3.205 123.747 120.500 0.071 0.000 2.486 115 R HA 0.519 4.861 4.340 0.004 0.000 0.286 115 R C 0.338 176.665 176.300 0.045 0.000 0.999 115 R CA -0.176 55.961 56.100 0.063 0.000 0.993 115 R CB 0.963 31.297 30.300 0.057 0.000 1.084 115 R HN 0.438 nan 8.270 nan 0.000 0.487 116 T N -0.161 114.420 114.554 0.045 0.000 2.860 116 T HA 0.179 4.531 4.350 0.004 0.000 0.299 116 T C -1.664 173.053 174.700 0.027 0.000 1.045 116 T CA -1.423 60.698 62.100 0.035 0.000 1.071 116 T CB 0.890 69.780 68.868 0.037 0.000 0.985 116 T HN 0.272 nan 8.240 nan 0.000 0.537 117 P HA -0.165 nan 4.420 nan 0.000 0.216 117 P C 1.497 178.808 177.300 0.019 0.000 1.157 117 P CA 1.388 64.497 63.100 0.015 0.000 0.880 117 P CB 0.068 31.774 31.700 0.010 0.000 0.791 118 E N -0.276 119.938 120.200 0.022 0.000 2.058 118 E HA -0.248 4.104 4.350 0.004 0.000 0.194 118 E C 1.899 178.519 176.600 0.033 0.000 0.997 118 E CA 1.320 57.735 56.400 0.026 0.000 0.801 118 E CB -0.238 29.478 29.700 0.026 0.000 0.746 118 E HN 0.304 nan 8.360 nan 0.000 0.450 119 E N 0.266 120.489 120.200 0.038 0.000 2.051 119 E HA -0.196 4.156 4.350 0.004 0.000 0.192 119 E C 2.324 178.951 176.600 0.045 0.000 0.991 119 E CA 1.081 57.510 56.400 0.047 0.000 0.799 119 E CB -0.105 29.627 29.700 0.054 0.000 0.748 119 E HN 0.321 nan 8.360 nan 0.000 0.449 120 L N 0.577 121.821 121.223 0.034 0.000 2.042 120 L HA -0.231 4.111 4.340 0.004 0.000 0.210 120 L C 2.617 179.501 176.870 0.024 0.000 1.076 120 L CA 1.332 56.187 54.840 0.024 0.000 0.749 120 L CB -0.387 41.679 42.059 0.011 0.000 0.893 120 L HN 0.092 nan 8.230 nan 0.000 0.432 121 R N -0.330 120.184 120.500 0.024 0.000 2.096 121 R HA -0.132 4.211 4.340 0.004 0.000 0.235 121 R C 2.401 178.724 176.300 0.038 0.000 1.127 121 R CA 1.308 57.423 56.100 0.026 0.000 0.968 121 R CB -0.433 29.881 30.300 0.022 0.000 0.861 121 R HN 0.368 nan 8.270 nan 0.000 0.440 122 A N 1.073 123.919 122.820 0.043 0.000 1.930 122 A HA -0.099 4.223 4.320 0.004 0.000 0.217 122 A C 2.122 179.750 177.584 0.073 0.000 1.175 122 A CA 1.013 53.082 52.037 0.053 0.000 0.627 122 A CB -0.360 18.671 19.000 0.051 0.000 0.815 122 A HN 0.152 nan 8.150 nan 0.000 0.443 123 I N -0.368 120.248 120.570 0.076 0.000 2.179 123 I HA -0.291 3.881 4.170 0.004 0.000 0.242 123 I C 2.425 178.614 176.117 0.121 0.000 1.088 123 I CA 1.716 63.079 61.300 0.104 0.000 1.357 123 I CB -0.227 37.822 38.000 0.082 0.000 1.051 123 I HN 0.249 nan 8.210 nan 0.000 0.409 124 K N 0.100 120.543 120.400 0.071 0.000 2.097 124 K HA -0.257 4.065 4.320 0.004 0.000 0.206 124 K C 2.158 178.830 176.600 0.119 0.000 1.049 124 K CA 1.363 57.689 56.287 0.065 0.000 0.933 124 K CB -0.184 32.329 32.500 0.020 0.000 0.717 124 K HN 0.351 nan 8.250 nan 0.000 0.442 125 Q N 0.356 120.213 119.800 0.094 0.000 2.016 125 Q HA -0.135 4.207 4.340 0.004 0.000 0.200 125 Q C 2.129 178.188 176.000 0.098 0.000 0.978 125 Q CA 1.439 57.293 55.803 0.085 0.000 0.833 125 Q CB -0.111 28.661 28.738 0.058 0.000 0.895 125 Q HN 0.342 nan 8.270 nan 0.000 0.427 126 A N 0.125 123.009 122.820 0.106 0.000 1.865 126 A HA -0.259 4.063 4.320 0.004 0.000 0.217 126 A C 1.932 179.580 177.584 0.107 0.000 1.191 126 A CA 1.683 53.774 52.037 0.090 0.000 0.623 126 A CB -1.316 17.748 19.000 0.106 0.000 0.826 126 A HN 0.679 nan 8.150 nan 0.000 0.444 127 Y N 0.403 120.757 120.300 0.090 0.000 2.114 127 Y HA -0.281 4.271 4.550 0.003 0.000 0.282 127 Y C 2.400 178.388 175.900 0.146 0.000 1.165 127 Y CA 2.539 60.757 58.100 0.196 0.000 1.148 127 Y CB -0.369 38.218 38.460 0.211 0.000 0.972 127 Y HN 0.521 nan 8.280 nan 0.000 0.504 128 E N -0.134 120.249 120.200 0.305 0.000 2.031 128 E HA -0.231 4.122 4.350 0.004 0.000 0.193 128 E C 2.097 178.719 176.600 0.037 0.000 0.994 128 E CA 1.712 58.221 56.400 0.181 0.000 0.800 128 E CB -0.139 29.657 29.700 0.159 0.000 0.752 128 E HN 0.621 nan 8.360 nan 0.000 0.447 129 E N -0.058 120.146 120.200 0.007 0.000 2.118 129 E HA -0.206 4.146 4.350 0.004 0.000 0.195 129 E C 2.033 178.550 176.600 -0.138 0.000 0.992 129 E CA 1.116 57.489 56.400 -0.045 0.000 0.804 129 E CB 0.052 29.733 29.700 -0.031 0.000 0.741 129 E HN 0.232 nan 8.360 nan 0.000 0.458 130 E N -0.445 119.583 120.200 -0.286 0.000 2.122 130 E HA -0.083 4.269 4.350 0.004 0.000 0.190 130 E C 1.294 177.500 176.600 -0.656 0.000 0.977 130 E CA 0.981 57.038 56.400 -0.571 0.000 0.820 130 E CB 0.149 29.276 29.700 -0.956 0.000 0.770 130 E HN 0.420 nan 8.360 nan 0.000 0.462 131 Y N -0.976 119.222 120.300 -0.171 0.000 2.426 131 Y HA 0.337 4.889 4.550 0.003 0.000 0.249 131 Y C 1.577 177.403 175.900 -0.124 0.000 1.103 131 Y CA 0.223 58.196 58.100 -0.213 0.000 1.256 131 Y CB 0.716 38.891 38.460 -0.476 0.000 1.208 131 Y HN 0.095 nan 8.280 nan 0.000 0.519 132 G N 0.929 109.745 108.800 0.025 0.000 2.148 132 G HA2 -0.275 3.687 3.960 0.004 0.000 0.254 132 G HA3 -0.275 3.687 3.960 0.004 0.000 0.254 132 G C 0.204 175.149 174.900 0.074 0.000 0.981 132 G CA 0.501 45.626 45.100 0.041 0.000 0.670 132 G HN 0.481 nan 8.290 nan 0.000 0.528 133 S N -0.986 114.787 115.700 0.122 0.000 2.677 133 S HA 0.715 5.187 4.470 0.004 0.000 0.304 133 S C -0.452 174.321 174.600 0.288 0.000 1.108 133 S CA -0.706 57.600 58.200 0.176 0.000 0.944 133 S CB 2.174 65.483 63.200 0.181 0.000 1.127 133 S HN 0.452 nan 8.310 nan 0.000 0.511 134 N N 0.462 119.293 118.700 0.219 0.000 2.426 134 N HA 0.155 4.897 4.740 0.004 0.000 0.275 134 N C 0.607 176.165 175.510 0.080 0.000 1.019 134 N CA -0.517 52.629 53.050 0.159 0.000 0.941 134 N CB 1.354 39.887 38.487 0.076 0.000 1.123 134 N HN 0.626 nan 8.380 nan 0.000 0.486 135 L N 4.871 126.032 121.223 -0.104 0.000 2.012 135 L HA -0.111 4.231 4.340 0.004 0.000 0.210 135 L C 2.139 178.841 176.870 -0.279 0.000 1.073 135 L CA 1.981 56.478 54.840 -0.573 0.000 0.748 135 L CB -0.829 40.841 42.059 -0.649 0.000 0.891 135 L HN 0.776 nan 8.230 nan 0.000 0.431 136 E N -0.972 119.138 120.200 -0.150 0.000 2.110 136 E HA -0.251 4.101 4.350 0.004 0.000 0.193 136 E C 1.710 178.268 176.600 -0.070 0.000 0.988 136 E CA 1.446 57.785 56.400 -0.102 0.000 0.804 136 E CB -0.029 29.631 29.700 -0.066 0.000 0.745 136 E HN 0.567 nan 8.360 nan 0.000 0.458 137 D N 0.736 121.113 120.400 -0.039 0.000 2.117 137 D HA -0.153 4.490 4.640 0.004 0.000 0.197 137 D C 1.514 177.805 176.300 -0.016 0.000 0.987 137 D CA 1.180 55.172 54.000 -0.015 0.000 0.829 137 D CB -0.338 40.470 40.800 0.013 0.000 0.961 137 D HN 0.243 nan 8.370 nan 0.000 0.460 138 D N 0.014 120.405 120.400 -0.015 0.000 2.117 138 D HA -0.084 4.558 4.640 0.004 0.000 0.198 138 D C 2.306 178.585 176.300 -0.035 0.000 0.982 138 D CA 0.323 54.320 54.000 -0.004 0.000 0.828 138 D CB -0.344 40.484 40.800 0.047 0.000 0.967 138 D HN 0.063 nan 8.370 nan 0.000 0.464 139 V N 0.702 120.571 119.914 -0.076 0.000 2.295 139 V HA -0.210 3.912 4.120 0.004 0.000 0.246 139 V C 2.650 178.710 176.094 -0.057 0.000 1.049 139 V CA 1.058 63.312 62.300 -0.077 0.000 1.024 139 V CB -0.448 31.305 31.823 -0.118 0.000 0.648 139 V HN 0.062 nan 8.190 nan 0.000 0.447 140 V N 0.892 120.772 119.914 -0.056 0.000 2.287 140 V HA -0.229 3.893 4.120 0.004 0.000 0.248 140 V C 2.649 178.728 176.094 -0.024 0.000 1.053 140 V CA 2.312 64.586 62.300 -0.043 0.000 1.027 140 V CB -1.433 30.367 31.823 -0.038 0.000 0.646 140 V HN 0.629 nan 8.190 nan 0.000 0.447 141 G N -0.710 108.080 108.800 -0.017 0.000 2.450 141 G HA2 -0.220 3.742 3.960 0.004 0.000 0.220 141 G HA3 -0.220 3.742 3.960 0.004 0.000 0.220 141 G C 1.066 175.964 174.900 -0.003 0.000 1.130 141 G CA 1.035 46.130 45.100 -0.009 0.000 0.760 141 G HN 0.529 nan 8.290 nan 0.000 0.557 142 D N -0.293 120.106 120.400 -0.001 0.000 2.363 142 D HA 0.160 4.802 4.640 0.004 0.000 0.214 142 D C 1.161 177.484 176.300 0.038 0.000 1.093 142 D CA 0.621 54.629 54.000 0.012 0.000 0.837 142 D CB 0.629 41.435 40.800 0.009 0.000 0.948 142 D HN 0.450 nan 8.370 nan 0.000 0.507 143 T N -2.657 111.919 114.554 0.037 0.000 2.812 143 T HA 0.699 5.051 4.350 0.004 0.000 0.294 143 T C -0.361 174.371 174.700 0.055 0.000 1.159 143 T CA -0.737 61.415 62.100 0.086 0.000 1.008 143 T CB 2.412 71.335 68.868 0.093 0.000 1.289 143 T HN -0.056 nan 8.240 nan 0.000 0.514 144 S N -0.992 114.763 115.700 0.091 0.000 2.625 144 S HA 0.884 5.356 4.470 0.004 0.000 0.271 144 S C 0.525 175.153 174.600 0.048 0.000 1.161 144 S CA 0.004 58.227 58.200 0.037 0.000 0.820 144 S CB 0.975 64.184 63.200 0.016 0.000 1.137 144 S HN 2.653 nan 8.310 nan 0.000 0.470 145 G N 0.731 109.513 108.800 -0.031 0.000 2.598 145 G HA2 -0.246 3.716 3.960 0.004 0.000 0.244 145 G HA3 -0.246 3.716 3.960 0.004 0.000 0.244 145 G C 0.105 174.966 174.900 -0.066 0.000 1.302 145 G CA 0.470 45.512 45.100 -0.096 0.000 0.903 145 G HN 1.086 nan 8.290 nan 0.000 0.575 146 Y N -0.600 119.730 120.300 0.050 0.000 2.207 146 Y HA -0.060 4.492 4.550 0.004 0.000 0.287 146 Y C 2.682 178.622 175.900 0.067 0.000 1.156 146 Y CA 2.416 60.544 58.100 0.045 0.000 1.182 146 Y CB -0.822 37.660 38.460 0.038 0.000 0.979 146 Y HN 0.609 nan 8.280 nan 0.000 0.521 147 Y N 1.124 121.502 120.300 0.130 0.000 2.128 147 Y HA -0.353 4.199 4.550 0.003 0.000 0.284 147 Y C 2.649 178.573 175.900 0.041 0.000 1.154 147 Y CA 2.269 60.407 58.100 0.064 0.000 1.149 147 Y CB -0.782 37.698 38.460 0.034 0.000 0.976 147 Y HN 0.262 nan 8.280 nan 0.000 0.505 148 Q N 0.252 120.011 119.800 -0.068 0.000 2.061 148 Q HA -0.262 4.080 4.340 0.004 0.000 0.204 148 Q C 2.331 178.254 176.000 -0.128 0.000 0.984 148 Q CA 2.231 57.940 55.803 -0.156 0.000 0.846 148 Q CB -0.200 28.506 28.738 -0.052 0.000 0.902 148 Q HN 0.527 nan 8.270 nan 0.000 0.421 149 R N -0.320 120.157 120.500 -0.039 0.000 2.081 149 R HA -0.159 4.184 4.340 0.004 0.000 0.235 149 R C 2.346 178.639 176.300 -0.011 0.000 1.131 149 R CA 1.678 57.776 56.100 -0.003 0.000 0.960 149 R CB -0.335 30.004 30.300 0.065 0.000 0.856 149 R HN 0.318 nan 8.270 nan 0.000 0.436 150 M N 0.858 120.453 119.600 -0.009 0.000 2.117 150 M HA -0.104 4.378 4.480 0.004 0.000 0.262 150 M C 1.843 178.086 176.300 -0.095 0.000 1.065 150 M CA 1.636 56.920 55.300 -0.028 0.000 1.114 150 M CB -0.156 32.445 32.600 0.002 0.000 1.361 150 M HN 0.088 nan 8.290 nan 0.000 0.408 151 L N -1.179 119.921 121.223 -0.205 0.000 2.079 151 L HA -0.222 4.120 4.340 0.004 0.000 0.210 151 L C 2.234 179.025 176.870 -0.131 0.000 1.081 151 L CA 0.982 55.691 54.840 -0.218 0.000 0.752 151 L CB -0.786 41.059 42.059 -0.355 0.000 0.896 151 L HN 0.186 nan 8.230 nan 0.000 0.433 152 V N -1.041 118.807 119.914 -0.109 0.000 2.379 152 V HA -0.215 3.907 4.120 0.004 0.000 0.245 152 V C 2.418 178.483 176.094 -0.048 0.000 1.044 152 V CA 1.200 63.456 62.300 -0.073 0.000 1.036 152 V CB -0.067 31.720 31.823 -0.059 0.000 0.664 152 V HN 0.164 nan 8.190 nan 0.000 0.453 153 V N 0.153 120.046 119.914 -0.036 0.000 2.231 153 V HA -0.323 3.799 4.120 0.004 0.000 0.248 153 V C 2.351 178.431 176.094 -0.023 0.000 1.054 153 V CA 2.428 64.716 62.300 -0.019 0.000 1.015 153 V CB -0.602 31.219 31.823 -0.004 0.000 0.638 153 V HN 0.448 nan 8.190 nan 0.000 0.444 154 L N -0.890 120.315 121.223 -0.031 0.000 2.042 154 L HA -0.206 4.136 4.340 0.004 0.000 0.210 154 L C 2.383 179.235 176.870 -0.030 0.000 1.076 154 L CA 1.476 56.299 54.840 -0.028 0.000 0.749 154 L CB -0.596 41.442 42.059 -0.034 0.000 0.893 154 L HN 0.299 nan 8.230 nan 0.000 0.432 155 L N -0.417 120.779 121.223 -0.045 0.000 2.349 155 L HA -0.204 4.139 4.340 0.004 0.000 0.220 155 L C 2.611 179.463 176.870 -0.031 0.000 1.130 155 L CA 0.526 55.339 54.840 -0.046 0.000 0.791 155 L CB -0.436 41.583 42.059 -0.066 0.000 0.918 155 L HN 0.372 nan 8.230 nan 0.000 0.444 156 Q N 0.123 119.907 119.800 -0.025 0.000 2.364 156 Q HA -0.047 4.295 4.340 0.004 0.000 0.209 156 Q C 1.475 177.468 176.000 -0.010 0.000 0.977 156 Q CA 0.860 56.653 55.803 -0.016 0.000 0.885 156 Q CB -0.392 28.338 28.738 -0.014 0.000 0.941 156 Q HN 0.449 nan 8.270 nan 0.000 0.464 157 A N 1.310 124.125 122.820 -0.009 0.000 2.745 157 A HA -0.235 4.087 4.320 0.004 0.000 0.296 157 A C 0.595 178.178 177.584 -0.002 0.000 1.500 157 A CA 1.093 53.129 52.037 -0.003 0.000 0.766 157 A CB -2.253 16.748 19.000 0.001 0.000 1.030 157 A HN 0.521 nan 8.150 nan 0.000 0.489 158 N N -1.225 117.473 118.700 -0.005 0.000 2.241 158 N HA 0.061 4.803 4.740 0.004 0.000 0.238 158 N C 0.439 175.944 175.510 -0.009 0.000 1.244 158 N CA -0.219 52.827 53.050 -0.006 0.000 0.880 158 N CB 0.357 38.839 38.487 -0.008 0.000 1.179 158 N HN 0.736 nan 8.380 nan 0.000 0.513 159 R N 1.382 121.878 120.500 -0.007 0.000 2.698 159 R HA -0.032 4.311 4.340 0.004 0.000 0.266 159 R C -0.574 175.716 176.300 -0.016 0.000 1.026 159 R CA 0.064 56.158 56.100 -0.010 0.000 1.102 159 R CB 0.402 30.699 30.300 -0.004 0.000 0.978 159 R HN 0.025 nan 8.270 nan 0.000 0.436 160 D N 5.097 125.481 120.400 -0.027 0.000 2.506 160 D HA 0.010 4.652 4.640 0.004 0.000 0.234 160 D C -2.009 174.274 176.300 -0.028 0.000 1.143 160 D CA -0.479 53.498 54.000 -0.038 0.000 0.871 160 D CB 0.466 41.225 40.800 -0.069 0.000 1.190 160 D HN 0.418 nan 8.370 nan 0.000 0.459 161 P HA 0.067 nan 4.420 nan 0.000 0.275 161 P C -0.375 176.915 177.300 -0.017 0.000 1.228 161 P CA -0.440 62.650 63.100 -0.016 0.000 0.786 161 P CB 0.688 32.380 31.700 -0.014 0.000 0.927 162 D N 1.780 122.176 120.400 -0.007 0.000 2.598 162 D HA 0.066 4.708 4.640 0.004 0.000 0.231 162 D C 0.341 176.640 176.300 -0.002 0.000 1.127 162 D CA 0.395 54.393 54.000 -0.002 0.000 1.126 162 D CB -0.777 40.025 40.800 0.002 0.000 1.124 162 D HN 0.231 nan 8.370 nan 0.000 0.485 163 C N 0.465 119.761 119.300 -0.008 0.000 2.464 163 C HA 0.688 5.150 4.460 0.004 0.000 0.398 163 C C 1.005 175.995 174.990 -0.001 0.000 1.451 163 C CA -0.874 58.140 59.018 -0.007 0.000 1.986 163 C CB 0.935 28.665 27.740 -0.016 0.000 2.004 163 C HN 0.577 nan 8.230 nan 0.000 0.530 164 A N 0.624 123.443 122.820 -0.001 0.000 2.546 164 A HA 0.303 4.625 4.320 0.004 0.000 0.243 164 A C 0.061 177.654 177.584 0.014 0.000 1.063 164 A CA 0.203 52.243 52.037 0.005 0.000 0.757 164 A CB -0.096 18.905 19.000 0.002 0.000 0.991 164 A HN 0.695 nan 8.150 nan 0.000 0.503 165 I N 3.893 124.480 120.570 0.028 0.000 2.372 165 I HA -0.009 4.163 4.170 0.004 0.000 0.298 165 I C 0.647 176.801 176.117 0.063 0.000 1.137 165 I CA -0.488 60.850 61.300 0.064 0.000 1.314 165 I CB -0.317 37.717 38.000 0.055 0.000 1.444 165 I HN 0.828 nan 8.210 nan 0.000 0.541 166 D N 5.052 125.490 120.400 0.063 0.000 2.419 166 D HA 0.002 4.644 4.640 0.004 0.000 0.281 166 D C 1.413 177.767 176.300 0.089 0.000 1.398 166 D CA 1.015 55.046 54.000 0.051 0.000 1.047 166 D CB 0.441 41.250 40.800 0.015 0.000 1.115 166 D HN 0.741 nan 8.370 nan 0.000 0.540 167 D N 2.758 123.189 120.400 0.052 0.000 2.309 167 D HA -0.077 4.565 4.640 0.004 0.000 0.212 167 D C 1.781 178.104 176.300 0.039 0.000 0.968 167 D CA 1.320 55.343 54.000 0.038 0.000 0.882 167 D CB -0.042 40.768 40.800 0.016 0.000 0.918 167 D HN 0.528 nan 8.370 nan 0.000 0.503 168 A N -0.614 122.232 122.820 0.042 0.000 1.903 168 A HA -0.027 4.295 4.320 0.004 0.000 0.213 168 A C 2.202 179.819 177.584 0.054 0.000 1.185 168 A CA 1.358 53.416 52.037 0.035 0.000 0.628 168 A CB -0.072 18.942 19.000 0.024 0.000 0.830 168 A HN 0.314 nan 8.150 nan 0.000 0.446 169 Q N 0.055 119.905 119.800 0.084 0.000 2.135 169 Q HA -0.127 4.216 4.340 0.004 0.000 0.204 169 Q C 2.272 178.396 176.000 0.207 0.000 0.981 169 Q CA 1.521 57.403 55.803 0.132 0.000 0.856 169 Q CB -0.592 28.210 28.738 0.107 0.000 0.902 169 Q HN 0.465 nan 8.270 nan 0.000 0.425 170 V N 0.789 120.809 119.914 0.178 0.000 2.252 170 V HA -0.290 3.832 4.120 0.004 0.000 0.249 170 V C 2.414 178.500 176.094 -0.014 0.000 1.056 170 V CA 2.380 64.659 62.300 -0.035 0.000 1.022 170 V CB -0.697 31.065 31.823 -0.101 0.000 0.641 170 V HN 0.409 nan 8.190 nan 0.000 0.445 171 E N -0.544 119.663 120.200 0.012 0.000 2.106 171 E HA -0.134 4.218 4.350 0.004 0.000 0.192 171 E C 2.109 178.730 176.600 0.035 0.000 0.984 171 E CA 1.252 57.660 56.400 0.013 0.000 0.806 171 E CB -0.331 29.372 29.700 0.005 0.000 0.750 171 E HN 0.686 nan 8.360 nan 0.000 0.458 172 L N 0.521 121.772 121.223 0.046 0.000 2.017 172 L HA -0.146 4.196 4.340 0.004 0.000 0.208 172 L C 2.650 179.556 176.870 0.060 0.000 1.073 172 L CA 1.909 56.780 54.840 0.051 0.000 0.745 172 L CB -0.500 41.588 42.059 0.048 0.000 0.894 172 L HN 0.255 nan 8.230 nan 0.000 0.432 173 D N 0.100 120.545 120.400 0.076 0.000 2.117 173 D HA -0.149 4.493 4.640 0.004 0.000 0.197 173 D C 2.230 178.570 176.300 0.068 0.000 0.987 173 D CA 1.489 55.532 54.000 0.071 0.000 0.829 173 D CB -0.112 40.765 40.800 0.129 0.000 0.961 173 D HN 0.309 nan 8.370 nan 0.000 0.460 174 A N 0.727 123.599 122.820 0.086 0.000 1.902 174 A HA -0.206 4.116 4.320 0.004 0.000 0.217 174 A C 2.133 179.840 177.584 0.204 0.000 1.181 174 A CA 1.287 53.424 52.037 0.167 0.000 0.623 174 A CB -0.384 18.689 19.000 0.121 0.000 0.818 174 A HN 0.075 nan 8.150 nan 0.000 0.443 175 Q N -0.672 119.206 119.800 0.131 0.000 2.083 175 Q HA -0.060 4.283 4.340 0.004 0.000 0.198 175 Q C 2.487 178.598 176.000 0.185 0.000 0.969 175 Q CA 1.497 57.403 55.803 0.171 0.000 0.838 175 Q CB -0.671 28.136 28.738 0.115 0.000 0.900 175 Q HN 0.624 nan 8.270 nan 0.000 0.436 176 A N 0.959 123.836 122.820 0.095 0.000 1.892 176 A HA -0.193 4.130 4.320 0.004 0.000 0.218 176 A C 2.247 179.818 177.584 -0.021 0.000 1.188 176 A CA 1.401 53.455 52.037 0.028 0.000 0.631 176 A CB -0.866 18.127 19.000 -0.011 0.000 0.822 176 A HN 0.361 nan 8.150 nan 0.000 0.447 177 L N -2.312 118.885 121.223 -0.044 0.000 2.083 177 L HA -0.161 4.182 4.340 0.004 0.000 0.209 177 L C 2.488 179.466 176.870 0.181 0.000 1.083 177 L CA 1.364 56.088 54.840 -0.192 0.000 0.752 177 L CB -0.510 41.393 42.059 -0.261 0.000 0.899 177 L HN 0.461 nan 8.230 nan 0.000 0.433 178 F N 1.016 121.101 119.950 0.225 0.000 2.102 178 F HA -0.242 4.288 4.527 0.004 0.000 0.298 178 F C 2.619 178.489 175.800 0.118 0.000 1.105 178 F CA 1.655 59.794 58.000 0.232 0.000 1.239 178 F CB -0.425 38.640 39.000 0.109 0.000 0.991 178 F HN 0.043 nan 8.300 nan 0.000 0.474 179 Q N -0.547 119.296 119.800 0.070 0.000 2.226 179 Q HA -0.115 4.227 4.340 0.004 0.000 0.204 179 Q C 2.195 178.179 176.000 -0.028 0.000 0.975 179 Q CA 1.356 57.130 55.803 -0.047 0.000 0.866 179 Q CB -0.368 28.375 28.738 0.007 0.000 0.915 179 Q HN 0.475 nan 8.270 nan 0.000 0.440 180 A N -0.431 122.396 122.820 0.012 0.000 2.123 180 A HA 0.143 4.465 4.320 0.004 0.000 0.214 180 A C 1.524 179.229 177.584 0.202 0.000 1.152 180 A CA 1.186 53.262 52.037 0.066 0.000 0.728 180 A CB -0.003 18.983 19.000 -0.023 0.000 0.814 180 A HN 0.437 nan 8.150 nan 0.000 0.464 181 G N -1.357 107.561 108.800 0.195 0.000 2.443 181 G HA2 0.186 4.148 3.960 0.004 0.000 0.188 181 G HA3 0.186 4.148 3.960 0.004 0.000 0.188 181 G C 1.030 175.945 174.900 0.024 0.000 1.654 181 G CA 0.448 45.670 45.100 0.203 0.000 0.685 181 G HN 0.140 nan 8.290 nan 0.000 0.694 182 E N 0.916 121.119 120.200 0.006 0.000 2.058 182 E HA -0.042 4.310 4.350 0.004 0.000 0.194 182 E C 2.640 179.093 176.600 -0.245 0.000 0.997 182 E CA 0.756 57.085 56.400 -0.117 0.000 0.801 182 E CB -0.336 29.351 29.700 -0.022 0.000 0.746 182 E HN 0.368 nan 8.360 nan 0.000 0.450 183 L N 0.798 121.757 121.223 -0.439 0.000 2.141 183 L HA -0.074 4.268 4.340 0.004 0.000 0.209 183 L C 1.683 178.447 176.870 -0.178 0.000 1.094 183 L CA 1.055 55.672 54.840 -0.371 0.000 0.763 183 L CB -0.850 40.926 42.059 -0.471 0.000 0.908 183 L HN -0.009 nan 8.230 nan 0.000 0.437 184 K N 0.190 120.517 120.400 -0.121 0.000 2.295 184 K HA 0.214 4.536 4.320 0.004 0.000 0.270 184 K C -0.196 176.372 176.600 -0.053 0.000 1.011 184 K CA 0.250 56.499 56.287 -0.063 0.000 0.953 184 K CB -0.930 31.554 32.500 -0.026 0.000 0.956 184 K HN 0.282 nan 8.250 nan 0.000 0.477 185 W N 1.313 122.590 121.300 -0.038 0.000 2.666 185 W HA 0.479 5.141 4.660 0.004 0.000 0.365 185 W C 1.138 177.643 176.519 -0.024 0.000 1.224 185 W CA -0.147 57.181 57.345 -0.030 0.000 1.515 185 W CB -1.227 28.220 29.460 -0.021 0.000 1.562 185 W HN 2.047 nan 8.180 nan 0.000 0.455 186 G N 1.277 110.059 108.800 -0.030 0.000 2.503 186 G HA2 0.244 4.206 3.960 0.004 0.000 0.235 186 G HA3 0.244 4.206 3.960 0.004 0.000 0.235 186 G C -0.161 174.719 174.900 -0.032 0.000 1.179 186 G CA 0.425 45.506 45.100 -0.031 0.000 0.944 186 G HN 1.793 nan 8.290 nan 0.000 0.580 187 T N 0.403 114.942 114.554 -0.025 0.000 3.097 187 T HA 0.493 4.845 4.350 0.004 0.000 0.332 187 T C -1.802 172.897 174.700 -0.002 0.000 1.269 187 T CA -0.107 61.982 62.100 -0.019 0.000 1.076 187 T CB 2.084 70.884 68.868 -0.112 0.000 1.209 187 T HN 0.763 nan 8.240 nan 0.000 0.474 188 D N 1.868 122.310 120.400 0.070 0.000 2.500 188 D HA 0.313 4.956 4.640 0.004 0.000 0.219 188 D C 0.910 177.259 176.300 0.081 0.000 1.137 188 D CA -0.441 53.594 54.000 0.058 0.000 0.946 188 D CB 0.934 41.771 40.800 0.063 0.000 1.022 188 D HN 0.428 nan 8.370 nan 0.000 0.518 189 E N 1.630 121.731 120.200 -0.164 0.000 2.077 189 E HA -0.185 4.167 4.350 0.004 0.000 0.193 189 E C 1.529 178.049 176.600 -0.133 0.000 0.989 189 E CA 0.926 57.124 56.400 -0.336 0.000 0.800 189 E CB 0.061 29.061 29.700 -1.166 0.000 0.746 189 E HN 0.652 nan 8.360 nan 0.000 0.452 190 E N 0.630 120.776 120.200 -0.090 0.000 2.118 190 E HA -0.298 4.054 4.350 0.004 0.000 0.195 190 E C 1.699 178.328 176.600 0.048 0.000 0.992 190 E CA 1.279 57.708 56.400 0.047 0.000 0.804 190 E CB 0.098 29.861 29.700 0.105 0.000 0.741 190 E HN -0.082 nan 8.360 nan 0.000 0.458 191 K N 0.062 120.487 120.400 0.041 0.000 2.025 191 K HA -0.106 4.217 4.320 0.004 0.000 0.207 191 K C 1.706 178.270 176.600 -0.061 0.000 1.049 191 K CA 1.424 57.699 56.287 -0.020 0.000 0.933 191 K CB -0.593 31.868 32.500 -0.066 0.000 0.714 191 K HN 0.145 nan 8.250 nan 0.000 0.438 192 F N 0.572 120.486 119.950 -0.060 0.000 2.126 192 F HA -0.166 4.363 4.527 0.003 0.000 0.299 192 F C 2.050 177.827 175.800 -0.038 0.000 1.096 192 F CA 1.248 59.212 58.000 -0.059 0.000 1.255 192 F CB -0.339 38.602 39.000 -0.098 0.000 0.997 192 F HN -0.011 nan 8.300 nan 0.000 0.479 193 I N -0.676 119.981 120.570 0.144 0.000 2.142 193 I HA -0.330 3.842 4.170 0.004 0.000 0.240 193 I C 2.300 178.451 176.117 0.057 0.000 1.078 193 I CA 1.844 63.196 61.300 0.087 0.000 1.343 193 I CB -0.802 37.245 38.000 0.078 0.000 1.046 193 I HN 0.110 nan 8.210 nan 0.000 0.405 194 T N 0.895 115.472 114.554 0.039 0.000 2.746 194 T HA -0.104 4.248 4.350 0.004 0.000 0.267 194 T C 1.880 176.587 174.700 0.012 0.000 1.039 194 T CA 1.339 63.450 62.100 0.019 0.000 1.142 194 T CB -0.177 68.697 68.868 0.010 0.000 0.866 194 T HN 0.221 nan 8.240 nan 0.000 0.444 195 I N 0.225 120.796 120.570 0.002 0.000 2.206 195 I HA -0.061 4.111 4.170 0.004 0.000 0.239 195 I C 1.964 178.105 176.117 0.040 0.000 1.078 195 I CA 0.659 61.962 61.300 0.005 0.000 1.367 195 I CB -0.155 37.822 38.000 -0.038 0.000 1.078 195 I HN 0.125 nan 8.210 nan 0.000 0.413 196 L N 0.613 121.874 121.223 0.063 0.000 2.191 196 L HA -0.090 4.252 4.340 0.004 0.000 0.212 196 L C 2.377 179.292 176.870 0.075 0.000 1.103 196 L CA 1.825 56.731 54.840 0.109 0.000 0.769 196 L CB -1.785 40.363 42.059 0.148 0.000 0.908 196 L HN 0.260 nan 8.230 nan 0.000 0.438 197 G N -3.091 105.740 108.800 0.051 0.000 2.683 197 G HA2 -0.052 3.911 3.960 0.004 0.000 0.213 197 G HA3 -0.052 3.911 3.960 0.004 0.000 0.213 197 G C 1.476 176.386 174.900 0.017 0.000 1.142 197 G CA 0.844 45.962 45.100 0.031 0.000 0.793 197 G HN 0.357 nan 8.290 nan 0.000 0.534 198 T N -0.283 114.279 114.554 0.014 0.000 2.980 198 T HA 0.240 4.592 4.350 0.004 0.000 0.252 198 T C 0.987 175.679 174.700 -0.013 0.000 0.962 198 T CA -0.490 61.609 62.100 -0.001 0.000 0.932 198 T CB 0.647 69.512 68.868 -0.004 0.000 1.188 198 T HN -0.024 nan 8.240 nan 0.000 0.500 199 R N 2.912 123.410 120.500 -0.003 0.000 2.679 199 R HA 0.382 4.724 4.340 0.004 0.000 0.269 199 R C 0.777 177.072 176.300 -0.009 0.000 1.076 199 R CA -0.049 56.039 56.100 -0.019 0.000 1.160 199 R CB 0.360 30.695 30.300 0.058 0.000 1.054 199 R HN 0.419 nan 8.270 nan 0.000 0.507 200 S N -0.299 115.386 115.700 -0.026 0.000 2.576 200 S HA -0.006 4.466 4.470 0.004 0.000 0.272 200 S C 1.555 176.155 174.600 -0.001 0.000 1.352 200 S CA -0.710 57.486 58.200 -0.007 0.000 1.021 200 S CB 0.755 63.949 63.200 -0.010 0.000 0.887 200 S HN 0.315 nan 8.310 nan 0.000 0.542 201 V N 2.597 122.500 119.914 -0.018 0.000 2.287 201 V HA -0.192 3.930 4.120 0.004 0.000 0.248 201 V C 2.978 179.026 176.094 -0.077 0.000 1.053 201 V CA 2.540 64.813 62.300 -0.045 0.000 1.027 201 V CB -1.469 30.344 31.823 -0.017 0.000 0.646 201 V HN 1.097 nan 8.190 nan 0.000 0.447 202 S N -0.661 115.018 115.700 -0.035 0.000 2.387 202 S HA -0.272 4.200 4.470 0.004 0.000 0.226 202 S C 1.929 176.500 174.600 -0.049 0.000 1.026 202 S CA 1.627 59.802 58.200 -0.041 0.000 0.972 202 S CB -0.733 62.461 63.200 -0.011 0.000 0.814 202 S HN 0.779 nan 8.310 nan 0.000 0.477 203 H N 1.678 120.681 119.070 -0.112 0.000 2.352 203 H HA 0.112 4.670 4.556 0.004 0.000 0.299 203 H C 1.810 177.018 175.328 -0.200 0.000 1.097 203 H CA 1.918 57.894 56.048 -0.120 0.000 1.311 203 H CB -0.412 29.295 29.762 -0.091 0.000 1.377 203 H HN 0.353 nan 8.280 nan 0.000 0.504 204 L N -0.265 120.805 121.223 -0.256 0.000 2.217 204 L HA -0.057 4.285 4.340 0.004 0.000 0.211 204 L C 2.592 178.858 176.870 -1.006 0.000 1.107 204 L CA 0.848 55.330 54.840 -0.598 0.000 0.783 204 L CB -0.221 41.511 42.059 -0.546 0.000 0.919 204 L HN 0.272 nan 8.230 nan 0.000 0.442 205 R N -0.330 119.792 120.500 -0.632 0.000 2.096 205 R HA -0.116 4.226 4.340 0.004 0.000 0.235 205 R C 2.392 178.544 176.300 -0.247 0.000 1.127 205 R CA 1.040 56.883 56.100 -0.428 0.000 0.968 205 R CB -0.265 29.930 30.300 -0.175 0.000 0.861 205 R HN 0.326 nan 8.270 nan 0.000 0.440 206 R N 0.296 120.648 120.500 -0.248 0.000 2.075 206 R HA -0.076 4.266 4.340 0.004 0.000 0.232 206 R C 2.332 178.529 176.300 -0.173 0.000 1.126 206 R CA 1.291 57.281 56.100 -0.182 0.000 0.963 206 R CB -0.545 29.638 30.300 -0.195 0.000 0.858 206 R HN 0.094 nan 8.270 nan 0.000 0.435 207 V N 1.248 120.983 119.914 -0.298 0.000 2.332 207 V HA -0.266 3.856 4.120 0.004 0.000 0.248 207 V C 2.234 178.417 176.094 0.148 0.000 1.055 207 V CA 1.754 63.972 62.300 -0.137 0.000 1.038 207 V CB -0.609 31.085 31.823 -0.216 0.000 0.651 207 V HN 0.099 nan 8.190 nan 0.000 0.450 208 F N 0.781 120.722 119.950 -0.016 0.000 2.065 208 F HA -0.188 4.340 4.527 0.003 0.000 0.298 208 F C 2.411 178.262 175.800 0.085 0.000 1.112 208 F CA 1.529 59.555 58.000 0.044 0.000 1.212 208 F CB -1.486 37.524 39.000 0.017 0.000 0.975 208 F HN 0.257 nan 8.300 nan 0.000 0.476 209 D N 0.027 120.562 120.400 0.225 0.000 2.104 209 D HA -0.153 4.489 4.640 0.004 0.000 0.194 209 D C 2.431 178.774 176.300 0.072 0.000 0.994 209 D CA 1.607 55.675 54.000 0.113 0.000 0.830 209 D CB -0.558 40.274 40.800 0.054 0.000 0.959 209 D HN 0.025 nan 8.370 nan 0.000 0.452 210 K N -0.451 119.982 120.400 0.056 0.000 2.147 210 K HA -0.172 4.150 4.320 0.004 0.000 0.205 210 K C 2.172 178.777 176.600 0.008 0.000 1.049 210 K CA 0.727 57.021 56.287 0.013 0.000 0.936 210 K CB -0.838 31.662 32.500 -0.001 0.000 0.722 210 K HN 0.395 nan 8.250 nan 0.000 0.446 211 Y N 0.034 120.332 120.300 -0.003 0.000 2.200 211 Y HA -0.168 4.384 4.550 0.003 0.000 0.290 211 Y C 2.238 178.120 175.900 -0.030 0.000 1.137 211 Y CA 2.322 60.416 58.100 -0.010 0.000 1.163 211 Y CB -0.345 38.157 38.460 0.071 0.000 0.988 211 Y HN 0.215 nan 8.280 nan 0.000 0.518 212 M N -0.349 119.269 119.600 0.030 0.000 2.117 212 M HA -0.183 4.299 4.480 0.004 0.000 0.262 212 M C 1.918 178.128 176.300 -0.150 0.000 1.065 212 M CA 2.449 57.727 55.300 -0.038 0.000 1.114 212 M CB -0.895 31.722 32.600 0.030 0.000 1.361 212 M HN 0.150 nan 8.290 nan 0.000 0.408 213 T N 1.460 115.933 114.554 -0.135 0.000 2.701 213 T HA -0.060 4.292 4.350 0.004 0.000 0.263 213 T C 1.724 176.282 174.700 -0.237 0.000 1.040 213 T CA 2.065 64.076 62.100 -0.149 0.000 1.147 213 T CB -0.677 68.132 68.868 -0.100 0.000 0.865 213 T HN 0.711 nan 8.240 nan 0.000 0.426 214 I N 0.721 121.095 120.570 -0.327 0.000 2.614 214 I HA -0.013 4.160 4.170 0.004 0.000 0.258 214 I C 2.235 177.904 176.117 -0.747 0.000 1.189 214 I CA 1.515 62.535 61.300 -0.467 0.000 1.462 214 I CB -0.306 37.407 38.000 -0.478 0.000 1.092 214 I HN 0.243 nan 8.210 nan 0.000 0.442 215 S N -0.205 115.048 115.700 -0.745 0.000 2.575 215 S HA 0.439 4.911 4.470 0.004 0.000 0.230 215 S C 1.761 176.246 174.600 -0.192 0.000 1.062 215 S CA 0.448 58.247 58.200 -0.668 0.000 0.913 215 S CB 0.473 63.177 63.200 -0.827 0.000 0.837 215 S HN 0.741 nan 8.310 nan 0.000 0.487 216 G N 0.449 109.112 108.800 -0.228 0.000 2.225 216 G HA2 -0.207 3.755 3.960 0.004 0.000 0.254 216 G HA3 -0.207 3.755 3.960 0.004 0.000 0.254 216 G C -0.126 174.572 174.900 -0.336 0.000 0.988 216 G CA 0.335 45.283 45.100 -0.253 0.000 0.625 216 G HN 0.514 nan 8.290 nan 0.000 0.527 217 F N 1.140 121.051 119.950 -0.065 0.000 2.508 217 F HA 0.634 5.164 4.527 0.003 0.000 0.325 217 F C 0.529 176.409 175.800 0.133 0.000 1.090 217 F CA -0.991 57.041 58.000 0.053 0.000 0.945 217 F CB 1.602 40.687 39.000 0.143 0.000 1.156 217 F HN -0.103 nan 8.300 nan 0.000 0.463 218 Q N 2.292 122.292 119.800 0.333 0.000 2.327 218 Q HA 0.124 4.466 4.340 0.004 0.000 0.254 218 Q C 1.241 177.395 176.000 0.257 0.000 0.952 218 Q CA -0.077 55.870 55.803 0.241 0.000 0.884 218 Q CB 1.557 30.363 28.738 0.114 0.000 1.224 218 Q HN 0.799 nan 8.270 nan 0.000 0.422 219 I N 2.673 123.292 120.570 0.082 0.000 2.264 219 I HA -0.286 3.886 4.170 0.004 0.000 0.248 219 I C 1.402 177.430 176.117 -0.149 0.000 1.111 219 I CA 1.664 62.841 61.300 -0.205 0.000 1.382 219 I CB 0.098 37.758 38.000 -0.566 0.000 1.060 219 I HN 0.616 nan 8.210 nan 0.000 0.418 220 E N 0.584 120.701 120.200 -0.139 0.000 2.160 220 E HA -0.234 4.118 4.350 0.004 0.000 0.195 220 E C 2.094 178.673 176.600 -0.034 0.000 0.991 220 E CA 1.657 58.000 56.400 -0.094 0.000 0.810 220 E CB -0.195 29.468 29.700 -0.060 0.000 0.742 220 E HN 0.629 nan 8.360 nan 0.000 0.466 221 E N -0.445 119.780 120.200 0.042 0.000 2.046 221 E HA -0.092 4.260 4.350 0.004 0.000 0.190 221 E C 1.963 178.536 176.600 -0.045 0.000 0.982 221 E CA 1.393 57.832 56.400 0.065 0.000 0.800 221 E CB -0.080 29.780 29.700 0.267 0.000 0.756 221 E HN 0.145 nan 8.360 nan 0.000 0.449 222 T N 1.382 115.926 114.554 -0.017 0.000 2.849 222 T HA -0.116 4.236 4.350 0.004 0.000 0.270 222 T C 1.881 176.493 174.700 -0.146 0.000 1.066 222 T CA 0.802 62.856 62.100 -0.076 0.000 1.130 222 T CB -0.120 68.829 68.868 0.134 0.000 0.864 222 T HN 0.100 nan 8.240 nan 0.000 0.481 223 I N 0.997 121.475 120.570 -0.154 0.000 2.233 223 I HA -0.120 4.053 4.170 0.004 0.000 0.243 223 I C 2.401 178.399 176.117 -0.197 0.000 1.093 223 I CA 1.368 62.524 61.300 -0.240 0.000 1.380 223 I CB -0.241 37.645 38.000 -0.191 0.000 1.067 223 I HN 0.208 nan 8.210 nan 0.000 0.413 224 D N 0.549 120.870 120.400 -0.131 0.000 2.218 224 D HA -0.176 4.466 4.640 0.004 0.000 0.204 224 D C 2.226 178.457 176.300 -0.114 0.000 0.976 224 D CA 1.183 55.121 54.000 -0.104 0.000 0.853 224 D CB 0.197 40.959 40.800 -0.062 0.000 0.939 224 D HN 0.171 nan 8.370 nan 0.000 0.481 225 R N -0.469 119.946 120.500 -0.142 0.000 2.189 225 R HA 0.135 4.477 4.340 0.004 0.000 0.203 225 R C 1.504 177.712 176.300 -0.153 0.000 1.012 225 R CA 0.646 56.659 56.100 -0.145 0.000 1.015 225 R CB 0.245 30.429 30.300 -0.194 0.000 0.938 225 R HN 0.111 nan 8.270 nan 0.000 0.472 226 E N 0.094 120.174 120.200 -0.199 0.000 2.460 226 E HA 0.041 4.394 4.350 0.004 0.000 0.200 226 E C 0.448 176.902 176.600 -0.243 0.000 1.011 226 E CA 0.611 56.875 56.400 -0.226 0.000 0.912 226 E CB 0.954 30.467 29.700 -0.312 0.000 0.953 226 E HN 0.308 nan 8.360 nan 0.000 0.494 227 T N -1.642 112.776 114.554 -0.228 0.000 2.865 227 T HA 0.677 5.029 4.350 0.004 0.000 0.294 227 T C -0.111 174.511 174.700 -0.130 0.000 1.119 227 T CA -0.673 61.309 62.100 -0.197 0.000 1.007 227 T CB 2.299 71.015 68.868 -0.254 0.000 1.225 227 T HN -0.018 nan 8.240 nan 0.000 0.515 228 S N -0.893 114.749 115.700 -0.097 0.000 2.671 228 S HA 0.879 5.351 4.470 0.004 0.000 0.277 228 S C 0.735 175.293 174.600 -0.069 0.000 1.165 228 S CA -0.069 58.085 58.200 -0.076 0.000 0.822 228 S CB 0.888 64.052 63.200 -0.061 0.000 1.150 228 S HN 2.519 nan 8.310 nan 0.000 0.479 229 G N 2.073 110.828 108.800 -0.075 0.000 2.566 229 G HA2 -0.327 3.635 3.960 0.004 0.000 0.280 229 G HA3 -0.327 3.635 3.960 0.004 0.000 0.280 229 G C 0.485 175.305 174.900 -0.134 0.000 1.225 229 G CA 0.638 45.680 45.100 -0.097 0.000 0.966 229 G HN 0.804 nan 8.290 nan 0.000 0.560 230 N N -0.399 118.167 118.700 -0.223 0.000 2.142 230 N HA -0.045 4.697 4.740 0.004 0.000 0.186 230 N C 2.355 177.759 175.510 -0.176 0.000 1.023 230 N CA 1.561 54.351 53.050 -0.433 0.000 0.852 230 N CB -0.468 37.440 38.487 -0.965 0.000 0.998 230 N HN 0.503 nan 8.380 nan 0.000 0.424 231 L N 2.022 123.247 121.223 0.003 0.000 1.990 231 L HA -0.208 4.134 4.340 0.004 0.000 0.213 231 L C 2.322 179.207 176.870 0.025 0.000 1.072 231 L CA 1.906 56.820 54.840 0.124 0.000 0.755 231 L CB -0.906 41.207 42.059 0.090 0.000 0.889 231 L HN 0.271 nan 8.230 nan 0.000 0.432 232 E N -0.905 119.270 120.200 -0.042 0.000 2.038 232 E HA -0.270 4.082 4.350 0.004 0.000 0.195 232 E C 1.903 178.478 176.600 -0.041 0.000 1.000 232 E CA 1.676 58.034 56.400 -0.071 0.000 0.803 232 E CB -0.201 29.447 29.700 -0.086 0.000 0.750 232 E HN 0.559 nan 8.360 nan 0.000 0.448 233 N N 0.756 119.436 118.700 -0.033 0.000 2.149 233 N HA -0.170 4.572 4.740 0.004 0.000 0.188 233 N C 1.983 177.517 175.510 0.041 0.000 1.019 233 N CA 1.009 54.056 53.050 -0.004 0.000 0.857 233 N CB -0.382 38.091 38.487 -0.023 0.000 0.997 233 N HN 0.271 nan 8.380 nan 0.000 0.426 234 L N 0.846 122.122 121.223 0.089 0.000 2.005 234 L HA -0.089 4.253 4.340 0.004 0.000 0.207 234 L C 2.103 178.993 176.870 0.034 0.000 1.072 234 L CA 0.974 55.889 54.840 0.124 0.000 0.744 234 L CB -0.311 41.886 42.059 0.230 0.000 0.895 234 L HN 0.112 nan 8.230 nan 0.000 0.433 235 L N -0.571 120.663 121.223 0.017 0.000 2.079 235 L HA -0.290 4.053 4.340 0.004 0.000 0.210 235 L C 2.504 179.346 176.870 -0.047 0.000 1.081 235 L CA 1.200 56.029 54.840 -0.017 0.000 0.752 235 L CB -0.555 41.477 42.059 -0.045 0.000 0.896 235 L HN 0.329 nan 8.230 nan 0.000 0.433 236 L N -0.408 120.786 121.223 -0.049 0.000 2.093 236 L HA -0.149 4.193 4.340 0.004 0.000 0.208 236 L C 2.843 179.660 176.870 -0.088 0.000 1.085 236 L CA 1.026 55.834 54.840 -0.054 0.000 0.755 236 L CB -0.632 41.415 42.059 -0.019 0.000 0.904 236 L HN 0.237 nan 8.230 nan 0.000 0.435 237 A N -0.673 122.074 122.820 -0.122 0.000 2.015 237 A HA -0.089 4.233 4.320 0.004 0.000 0.219 237 A C 2.293 179.583 177.584 -0.490 0.000 1.163 237 A CA 1.224 52.998 52.037 -0.439 0.000 0.646 237 A CB -0.509 18.328 19.000 -0.271 0.000 0.806 237 A HN 0.196 nan 8.150 nan 0.000 0.448 238 V N -0.704 119.087 119.914 -0.205 0.000 2.379 238 V HA -0.167 3.956 4.120 0.004 0.000 0.245 238 V C 2.547 178.617 176.094 -0.040 0.000 1.044 238 V CA 1.783 64.016 62.300 -0.111 0.000 1.036 238 V CB -0.441 31.366 31.823 -0.026 0.000 0.664 238 V HN 0.358 nan 8.190 nan 0.000 0.453 239 V N -0.070 119.829 119.914 -0.025 0.000 2.307 239 V HA -0.248 3.874 4.120 0.004 0.000 0.245 239 V C 2.391 178.518 176.094 0.055 0.000 1.045 239 V CA 1.988 64.311 62.300 0.037 0.000 1.024 239 V CB -0.670 31.035 31.823 -0.196 0.000 0.651 239 V HN 0.525 nan 8.190 nan 0.000 0.449 240 K N -0.019 120.357 120.400 -0.039 0.000 2.152 240 K HA -0.136 4.186 4.320 0.004 0.000 0.206 240 K C 2.368 178.993 176.600 0.041 0.000 1.048 240 K CA 1.662 57.966 56.287 0.029 0.000 0.933 240 K CB -0.268 32.289 32.500 0.095 0.000 0.721 240 K HN 0.347 nan 8.250 nan 0.000 0.447 241 S N 0.747 116.391 115.700 -0.093 0.000 2.377 241 S HA -0.022 4.450 4.470 0.004 0.000 0.223 241 S C 1.853 176.487 174.600 0.055 0.000 1.030 241 S CA 0.621 58.805 58.200 -0.025 0.000 0.970 241 S CB -0.065 63.055 63.200 -0.134 0.000 0.830 241 S HN 0.136 nan 8.310 nan 0.000 0.473 242 I N 2.284 122.901 120.570 0.078 0.000 2.118 242 I HA -0.223 3.949 4.170 0.004 0.000 0.241 242 I C 2.402 178.589 176.117 0.117 0.000 1.070 242 I CA 1.655 63.014 61.300 0.098 0.000 1.327 242 I CB -1.292 36.800 38.000 0.154 0.000 1.034 242 I HN 0.299 nan 8.210 nan 0.000 0.405 243 R N 0.236 120.851 120.500 0.192 0.000 2.073 243 R HA -0.052 4.290 4.340 0.004 0.000 0.234 243 R C 0.837 177.206 176.300 0.114 0.000 1.134 243 R CA 1.399 57.599 56.100 0.167 0.000 0.952 243 R CB -0.202 30.209 30.300 0.185 0.000 0.850 243 R HN 0.342 nan 8.270 nan 0.000 0.433 244 S N -1.259 114.515 115.700 0.123 0.000 2.550 244 S HA 0.208 4.680 4.470 0.004 0.000 0.274 244 S C 0.410 175.105 174.600 0.157 0.000 1.110 244 S CA -0.715 57.557 58.200 0.119 0.000 1.013 244 S CB 0.716 63.981 63.200 0.107 0.000 1.152 244 S HN 0.144 nan 8.310 nan 0.000 0.450 245 I N 4.674 125.331 120.570 0.146 0.000 2.179 245 I HA -0.005 4.167 4.170 0.004 0.000 0.242 245 I C -0.882 175.359 176.117 0.207 0.000 1.088 245 I CA 0.887 62.305 61.300 0.197 0.000 1.357 245 I CB -0.793 37.302 38.000 0.159 0.000 1.051 245 I HN 0.488 nan 8.210 nan 0.000 0.409 246 P HA -0.225 nan 4.420 nan 0.000 0.216 246 P C 1.433 178.824 177.300 0.152 0.000 1.153 246 P CA 2.039 65.219 63.100 0.133 0.000 0.858 246 P CB -0.071 31.689 31.700 0.099 0.000 0.789 247 A N -1.405 121.510 122.820 0.159 0.000 1.930 247 A HA -0.226 4.096 4.320 0.004 0.000 0.217 247 A C 2.299 180.022 177.584 0.231 0.000 1.175 247 A CA 1.446 53.586 52.037 0.172 0.000 0.627 247 A CB -1.926 17.152 19.000 0.130 0.000 0.815 247 A HN 0.174 nan 8.150 nan 0.000 0.443 248 Y N 0.570 120.949 120.300 0.131 0.000 2.224 248 Y HA -0.133 4.419 4.550 0.004 0.000 0.289 248 Y C 1.770 177.764 175.900 0.156 0.000 1.146 248 Y CA 1.814 59.998 58.100 0.139 0.000 1.182 248 Y CB -0.233 38.294 38.460 0.112 0.000 0.983 248 Y HN 0.214 nan 8.280 nan 0.000 0.524 249 L N -0.752 120.458 121.223 -0.022 0.000 2.209 249 L HA 0.017 4.359 4.340 0.004 0.000 0.207 249 L C 2.771 179.656 176.870 0.026 0.000 1.094 249 L CA 0.686 55.469 54.840 -0.094 0.000 0.790 249 L CB -0.939 41.129 42.059 0.014 0.000 0.932 249 L HN 0.243 nan 8.230 nan 0.000 0.447 250 A N 0.386 123.292 122.820 0.145 0.000 1.892 250 A HA -0.303 4.020 4.320 0.004 0.000 0.218 250 A C 2.267 179.994 177.584 0.239 0.000 1.188 250 A CA 2.250 54.467 52.037 0.301 0.000 0.631 250 A CB -0.571 18.654 19.000 0.375 0.000 0.822 250 A HN 0.475 nan 8.150 nan 0.000 0.447 251 E N -1.075 119.255 120.200 0.217 0.000 2.072 251 E HA -0.146 4.206 4.350 0.004 0.000 0.191 251 E C 2.042 178.723 176.600 0.135 0.000 0.985 251 E CA 1.521 58.037 56.400 0.194 0.000 0.801 251 E CB -0.171 29.755 29.700 0.376 0.000 0.750 251 E HN 0.579 nan 8.360 nan 0.000 0.452 252 T N 1.707 116.263 114.554 0.002 0.000 2.635 252 T HA -0.211 4.141 4.350 0.004 0.000 0.267 252 T C 1.904 176.615 174.700 0.018 0.000 1.040 252 T CA 1.528 63.602 62.100 -0.045 0.000 1.156 252 T CB -0.333 68.386 68.868 -0.248 0.000 0.863 252 T HN 0.155 nan 8.240 nan 0.000 0.430 253 L N -0.569 120.670 121.223 0.027 0.000 2.012 253 L HA -0.148 4.194 4.340 0.004 0.000 0.210 253 L C 2.358 179.270 176.870 0.069 0.000 1.073 253 L CA 1.709 56.575 54.840 0.044 0.000 0.748 253 L CB -0.665 41.423 42.059 0.049 0.000 0.891 253 L HN 0.255 nan 8.230 nan 0.000 0.431 254 Y N 0.161 120.416 120.300 -0.076 0.000 2.040 254 Y HA -0.364 4.188 4.550 0.003 0.000 0.275 254 Y C 2.367 178.024 175.900 -0.406 0.000 1.171 254 Y CA 1.899 59.710 58.100 -0.482 0.000 1.123 254 Y CB -0.701 36.765 38.460 -1.657 0.000 0.963 254 Y HN 0.077 nan 8.280 nan 0.000 0.493 255 Y N -0.393 119.798 120.300 -0.182 0.000 2.616 255 Y HA 0.055 4.608 4.550 0.005 0.000 0.296 255 Y C 2.328 178.138 175.900 -0.149 0.000 1.154 255 Y CA 0.491 58.484 58.100 -0.179 0.000 1.325 255 Y CB -0.830 37.621 38.460 -0.016 0.000 1.007 255 Y HN 0.275 nan 8.280 nan 0.000 0.542 256 A N -0.371 122.437 122.820 -0.021 0.000 1.929 256 A HA -0.113 4.209 4.320 0.004 0.000 0.216 256 A C 1.998 179.546 177.584 -0.060 0.000 1.176 256 A CA 1.342 53.367 52.037 -0.021 0.000 0.628 256 A CB -0.404 18.587 19.000 -0.014 0.000 0.816 256 A HN 0.419 nan 8.150 nan 0.000 0.444 257 M N -0.888 118.630 119.600 -0.137 0.000 2.428 257 M HA 0.061 4.543 4.480 0.004 0.000 0.239 257 M C 0.854 177.024 176.300 -0.218 0.000 1.121 257 M CA 0.122 55.334 55.300 -0.147 0.000 1.019 257 M CB 0.346 32.865 32.600 -0.136 0.000 1.485 257 M HN 0.125 nan 8.290 nan 0.000 0.484 258 K N 0.106 120.313 120.400 -0.321 0.000 2.177 258 K HA 0.731 5.053 4.320 0.004 0.000 0.238 258 K C 0.242 176.783 176.600 -0.098 0.000 1.015 258 K CA 0.393 56.502 56.287 -0.297 0.000 0.922 258 K CB 1.057 33.236 32.500 -0.536 0.000 1.127 258 K HN 0.556 nan 8.250 nan 0.000 0.469 259 G N -0.582 108.196 108.800 -0.037 0.000 2.814 259 G HA2 0.043 4.005 3.960 0.004 0.000 0.677 259 G HA3 0.043 4.005 3.960 0.004 0.000 0.677 259 G C -0.122 174.778 174.900 -0.001 0.000 1.429 259 G CA -0.387 44.717 45.100 0.006 0.000 0.868 259 G HN 1.412 nan 8.290 nan 0.000 0.553 260 A N 0.737 123.562 122.820 0.008 0.000 2.475 260 A HA 0.773 5.096 4.320 0.004 0.000 0.293 260 A C 1.579 179.167 177.584 0.006 0.000 1.252 260 A CA 1.700 53.740 52.037 0.006 0.000 0.920 260 A CB -0.662 18.343 19.000 0.008 0.000 1.125 260 A HN 2.874 nan 8.150 nan 0.000 0.528 261 G N 1.880 110.683 108.800 0.005 0.000 2.712 261 G HA2 0.090 4.052 3.960 0.004 0.000 0.686 261 G HA3 0.090 4.052 3.960 0.004 0.000 0.686 261 G C -0.385 174.520 174.900 0.008 0.000 1.181 261 G CA -0.418 44.687 45.100 0.008 0.000 0.762 261 G HN 1.053 nan 8.290 nan 0.000 0.641 262 T N 1.406 115.970 114.554 0.016 0.000 2.799 262 T HA 0.477 4.829 4.350 0.004 0.000 0.286 262 T C -0.014 174.710 174.700 0.040 0.000 0.973 262 T CA -0.084 62.030 62.100 0.023 0.000 1.035 262 T CB 1.595 70.485 68.868 0.037 0.000 0.932 262 T HN 0.620 nan 8.240 nan 0.000 0.469 263 D N 2.332 122.755 120.400 0.039 0.000 2.639 263 D HA 0.126 4.768 4.640 0.004 0.000 0.233 263 D C 0.768 177.121 176.300 0.087 0.000 1.161 263 D CA -0.516 53.517 54.000 0.055 0.000 1.003 263 D CB 0.123 40.944 40.800 0.035 0.000 1.034 263 D HN 0.367 nan 8.370 nan 0.000 0.514 264 D N 0.377 120.847 120.400 0.118 0.000 2.149 264 D HA -0.224 4.418 4.640 0.004 0.000 0.198 264 D C 1.556 177.982 176.300 0.210 0.000 0.990 264 D CA 0.947 55.056 54.000 0.181 0.000 0.839 264 D CB -0.075 40.793 40.800 0.113 0.000 0.948 264 D HN 0.682 nan 8.370 nan 0.000 0.460 265 H N 0.457 119.564 119.070 0.062 0.000 2.321 265 H HA -0.096 4.462 4.556 0.004 0.000 0.300 265 H C 1.675 177.048 175.328 0.075 0.000 1.087 265 H CA 1.630 57.716 56.048 0.063 0.000 1.319 265 H CB 0.379 30.164 29.762 0.039 0.000 1.379 265 H HN -0.017 nan 8.280 nan 0.000 0.501 266 T N 1.800 116.327 114.554 -0.045 0.000 2.746 266 T HA -0.149 4.203 4.350 0.004 0.000 0.267 266 T C 2.211 176.911 174.700 -0.001 0.000 1.039 266 T CA 0.985 63.033 62.100 -0.088 0.000 1.142 266 T CB -0.381 68.452 68.868 -0.058 0.000 0.866 266 T HN 0.263 nan 8.240 nan 0.000 0.444 267 L N 0.348 121.600 121.223 0.048 0.000 1.990 267 L HA -0.153 4.189 4.340 0.004 0.000 0.213 267 L C 2.385 179.299 176.870 0.073 0.000 1.072 267 L CA 1.698 56.567 54.840 0.048 0.000 0.755 267 L CB -0.389 41.715 42.059 0.075 0.000 0.889 267 L HN 0.300 nan 8.230 nan 0.000 0.432 268 I N -0.593 120.069 120.570 0.154 0.000 2.127 268 I HA -0.384 3.788 4.170 0.004 0.000 0.241 268 I C 2.782 179.010 176.117 0.185 0.000 1.075 268 I CA 1.714 63.124 61.300 0.184 0.000 1.334 268 I CB -0.422 37.729 38.000 0.251 0.000 1.040 268 I HN 0.296 nan 8.210 nan 0.000 0.405 269 R N 0.758 121.381 120.500 0.205 0.000 2.091 269 R HA -0.161 4.181 4.340 0.004 0.000 0.238 269 R C 2.177 178.599 176.300 0.203 0.000 1.136 269 R CA 1.790 58.045 56.100 0.258 0.000 0.959 269 R CB -0.218 30.113 30.300 0.052 0.000 0.856 269 R HN 0.188 nan 8.270 nan 0.000 0.437 270 V N 1.066 121.037 119.914 0.094 0.000 2.379 270 V HA -0.196 3.926 4.120 0.004 0.000 0.245 270 V C 2.412 178.545 176.094 0.064 0.000 1.044 270 V CA 1.198 63.537 62.300 0.066 0.000 1.036 270 V CB -0.316 31.517 31.823 0.016 0.000 0.664 270 V HN 0.305 nan 8.190 nan 0.000 0.453 271 I N 0.030 120.625 120.570 0.040 0.000 2.142 271 I HA -0.172 4.000 4.170 0.004 0.000 0.240 271 I C 2.492 178.624 176.117 0.025 0.000 1.078 271 I CA 1.572 62.878 61.300 0.010 0.000 1.343 271 I CB -1.005 36.977 38.000 -0.030 0.000 1.046 271 I HN 0.160 nan 8.210 nan 0.000 0.405 272 V N 1.423 121.360 119.914 0.039 0.000 2.261 272 V HA -0.260 3.863 4.120 0.004 0.000 0.246 272 V C 2.763 178.875 176.094 0.031 0.000 1.047 272 V CA 2.177 64.461 62.300 -0.026 0.000 1.015 272 V CB -1.014 30.712 31.823 -0.161 0.000 0.642 272 V HN 0.568 nan 8.190 nan 0.000 0.446 273 S N 0.744 116.565 115.700 0.202 0.000 2.382 273 S HA -0.200 4.273 4.470 0.004 0.000 0.228 273 S C 1.859 176.546 174.600 0.144 0.000 1.027 273 S CA 1.085 59.447 58.200 0.270 0.000 0.991 273 S CB -0.340 63.053 63.200 0.321 0.000 0.823 273 S HN 0.509 nan 8.310 nan 0.000 0.469 274 R N 1.629 122.193 120.500 0.108 0.000 2.334 274 R HA 0.286 4.628 4.340 0.004 0.000 0.216 274 R C 2.366 178.706 176.300 0.066 0.000 0.905 274 R CA 0.771 56.923 56.100 0.087 0.000 1.064 274 R CB -1.254 29.096 30.300 0.083 0.000 1.046 274 R HN 0.748 nan 8.270 nan 0.000 0.508 275 S N 1.021 116.748 115.700 0.045 0.000 2.387 275 S HA -0.159 4.313 4.470 0.004 0.000 0.230 275 S C 1.192 175.810 174.600 0.030 0.000 1.035 275 S CA 1.177 59.393 58.200 0.027 0.000 1.014 275 S CB -0.079 63.117 63.200 -0.006 0.000 0.836 275 S HN 0.399 nan 8.310 nan 0.000 0.466 276 E N -0.300 119.917 120.200 0.029 0.000 2.569 276 E HA 0.444 4.796 4.350 0.004 0.000 0.205 276 E C 0.685 177.310 176.600 0.041 0.000 1.006 276 E CA -0.099 56.316 56.400 0.025 0.000 0.985 276 E CB 0.327 30.031 29.700 0.007 0.000 1.060 276 E HN 0.566 nan 8.360 nan 0.000 0.460 277 I N 0.558 121.164 120.570 0.060 0.000 3.650 277 I HA 0.008 4.180 4.170 0.004 0.000 0.261 277 I C 0.616 176.785 176.117 0.087 0.000 1.154 277 I CA 0.416 61.757 61.300 0.069 0.000 1.418 277 I CB 0.803 38.848 38.000 0.075 0.000 1.539 277 I HN 0.008 nan 8.210 nan 0.000 0.449 278 D N -0.658 119.802 120.400 0.101 0.000 2.682 278 D HA -0.014 4.628 4.640 0.004 0.000 0.291 278 D C 1.216 177.594 176.300 0.130 0.000 1.585 278 D CA -0.209 53.864 54.000 0.123 0.000 0.845 278 D CB -0.671 40.194 40.800 0.108 0.000 1.323 278 D HN 0.034 nan 8.370 nan 0.000 0.438 279 L N 0.058 121.356 121.223 0.125 0.000 2.131 279 L HA 0.126 4.468 4.340 0.004 0.000 0.210 279 L C 1.724 178.683 176.870 0.147 0.000 1.092 279 L CA 1.450 56.357 54.840 0.110 0.000 0.759 279 L CB -0.897 41.212 42.059 0.084 0.000 0.903 279 L HN 0.171 nan 8.230 nan 0.000 0.435 280 F N 0.868 120.840 119.950 0.037 0.000 2.046 280 F HA -0.278 4.247 4.527 -0.003 0.000 0.297 280 F C 2.160 177.993 175.800 0.055 0.000 1.123 280 F CA 2.177 60.201 58.000 0.041 0.000 1.199 280 F CB -0.721 38.301 39.000 0.036 0.000 0.972 280 F HN 0.276 nan 8.300 nan 0.000 0.474 281 N N 0.848 119.577 118.700 0.048 0.000 2.069 281 N HA -0.273 4.469 4.740 0.004 0.000 0.196 281 N C 1.915 177.400 175.510 -0.042 0.000 1.024 281 N CA 2.467 55.492 53.050 -0.042 0.000 0.869 281 N CB -0.653 37.878 38.487 0.073 0.000 1.035 281 N HN 0.396 nan 8.380 nan 0.000 0.434 282 I N 0.413 121.000 120.570 0.029 0.000 2.226 282 I HA -0.252 3.920 4.170 0.004 0.000 0.245 282 I C 2.433 178.591 176.117 0.068 0.000 1.100 282 I CA 1.019 62.361 61.300 0.070 0.000 1.374 282 I CB -0.196 37.852 38.000 0.081 0.000 1.057 282 I HN 0.122 nan 8.210 nan 0.000 0.413 283 R N 0.601 121.097 120.500 -0.007 0.000 2.096 283 R HA -0.194 4.148 4.340 0.004 0.000 0.240 283 R C 2.611 178.899 176.300 -0.020 0.000 1.139 283 R CA 1.986 58.071 56.100 -0.024 0.000 0.952 283 R CB -0.252 30.012 30.300 -0.059 0.000 0.854 283 R HN 0.143 nan 8.270 nan 0.000 0.436 284 K N 0.273 120.567 120.400 -0.176 0.000 2.097 284 K HA -0.104 4.218 4.320 0.004 0.000 0.206 284 K C 1.956 178.542 176.600 -0.024 0.000 1.049 284 K CA 1.298 57.492 56.287 -0.155 0.000 0.933 284 K CB -0.293 32.026 32.500 -0.301 0.000 0.717 284 K HN 0.342 nan 8.250 nan 0.000 0.442 285 E N -0.228 119.989 120.200 0.028 0.000 2.028 285 E HA -0.074 4.278 4.350 0.004 0.000 0.191 285 E C 1.867 178.561 176.600 0.158 0.000 0.988 285 E CA 1.092 57.538 56.400 0.076 0.000 0.799 285 E CB -0.488 29.277 29.700 0.109 0.000 0.755 285 E HN 0.429 nan 8.360 nan 0.000 0.447 286 F N 2.723 122.752 119.950 0.132 0.000 2.154 286 F HA -0.262 4.266 4.527 0.001 0.000 0.301 286 F C 2.534 178.468 175.800 0.223 0.000 1.087 286 F CA 1.906 60.075 58.000 0.282 0.000 1.274 286 F CB -0.037 39.046 39.000 0.138 0.000 1.009 286 F HN -0.045 nan 8.300 nan 0.000 0.485 287 R N 1.223 121.918 120.500 0.325 0.000 2.075 287 R HA -0.176 4.166 4.340 0.004 0.000 0.230 287 R C 2.286 178.607 176.300 0.036 0.000 1.140 287 R CA 2.378 58.585 56.100 0.178 0.000 0.928 287 R CB -1.182 29.178 30.300 0.100 0.000 0.834 287 R HN 0.224 nan 8.270 nan 0.000 0.429 288 K N 0.956 121.349 120.400 -0.013 0.000 2.360 288 K HA -0.096 4.226 4.320 0.004 0.000 0.201 288 K C 1.580 178.071 176.600 -0.183 0.000 1.046 288 K CA 1.892 58.133 56.287 -0.078 0.000 0.945 288 K CB -0.834 31.626 32.500 -0.066 0.000 0.750 288 K HN 0.734 nan 8.250 nan 0.000 0.464 289 N N -2.220 116.300 118.700 -0.300 0.000 2.348 289 N HA 0.234 4.976 4.740 0.004 0.000 0.183 289 N C 0.542 175.436 175.510 -1.026 0.000 1.094 289 N CA 0.404 53.041 53.050 -0.688 0.000 0.885 289 N CB 0.508 38.449 38.487 -0.910 0.000 1.065 289 N HN 0.354 nan 8.380 nan 0.000 0.472 290 F N -0.077 119.634 119.950 -0.400 0.000 2.767 290 F HA 0.492 5.020 4.527 0.002 0.000 0.323 290 F C 0.794 176.433 175.800 -0.269 0.000 1.091 290 F CA -0.225 57.450 58.000 -0.541 0.000 1.192 290 F CB 0.695 39.049 39.000 -1.076 0.000 1.056 290 F HN -0.176 nan 8.300 nan 0.000 0.571 291 A N 1.190 123.992 122.820 -0.030 0.000 3.009 291 A HA -0.068 4.254 4.320 0.004 0.000 0.264 291 A C 0.383 178.019 177.584 0.087 0.000 1.408 291 A CA 0.955 53.001 52.037 0.015 0.000 0.789 291 A CB -2.439 16.552 19.000 -0.014 0.000 1.040 291 A HN 0.558 nan 8.150 nan 0.000 0.576 292 T N -3.438 111.213 114.554 0.162 0.000 2.775 292 T HA 0.628 4.981 4.350 0.004 0.000 0.320 292 T C -0.261 174.626 174.700 0.312 0.000 1.597 292 T CA 0.031 62.264 62.100 0.222 0.000 1.022 292 T CB 1.016 70.050 68.868 0.277 0.000 1.485 292 T HN 1.175 nan 8.240 nan 0.000 0.494 293 S N 0.375 116.212 115.700 0.230 0.000 2.585 293 S HA 0.286 4.758 4.470 0.004 0.000 0.273 293 S C 1.313 175.975 174.600 0.103 0.000 1.339 293 S CA -0.703 57.605 58.200 0.180 0.000 1.028 293 S CB 0.695 63.980 63.200 0.141 0.000 0.906 293 S HN 0.713 nan 8.310 nan 0.000 0.528 294 L N 4.177 125.314 121.223 -0.143 0.000 2.017 294 L HA -0.067 4.275 4.340 0.004 0.000 0.208 294 L C 1.793 178.498 176.870 -0.276 0.000 1.073 294 L CA 2.029 56.494 54.840 -0.625 0.000 0.745 294 L CB -1.270 40.470 42.059 -0.533 0.000 0.894 294 L HN 0.864 nan 8.230 nan 0.000 0.432 295 Y N 0.859 121.051 120.300 -0.179 0.000 1.977 295 Y HA -0.422 4.135 4.550 0.012 0.000 0.264 295 Y C 2.969 178.821 175.900 -0.079 0.000 1.167 295 Y CA 2.680 60.717 58.100 -0.105 0.000 1.102 295 Y CB -1.053 37.377 38.460 -0.051 0.000 0.948 295 Y HN 0.514 nan 8.280 nan 0.000 0.489 296 S N -0.175 115.705 115.700 0.300 0.000 2.372 296 S HA -0.382 4.090 4.470 0.004 0.000 0.227 296 S C 2.181 176.834 174.600 0.088 0.000 1.044 296 S CA 1.987 60.311 58.200 0.207 0.000 1.050 296 S CB -0.995 62.300 63.200 0.158 0.000 0.901 296 S HN 0.659 nan 8.310 nan 0.000 0.447 297 M N 0.863 120.494 119.600 0.051 0.000 2.200 297 M HA 0.103 4.585 4.480 0.004 0.000 0.265 297 M C 2.026 178.280 176.300 -0.077 0.000 1.066 297 M CA 1.307 56.620 55.300 0.022 0.000 1.127 297 M CB -0.292 32.378 32.600 0.116 0.000 1.379 297 M HN 0.306 nan 8.290 nan 0.000 0.420 298 I N 0.817 121.286 120.570 -0.168 0.000 2.163 298 I HA -0.324 3.848 4.170 0.004 0.000 0.243 298 I C 2.884 178.882 176.117 -0.199 0.000 1.085 298 I CA 1.904 63.067 61.300 -0.229 0.000 1.347 298 I CB -0.768 37.034 38.000 -0.329 0.000 1.044 298 I HN 0.336 nan 8.210 nan 0.000 0.408 299 K N 0.893 121.185 120.400 -0.180 0.000 2.009 299 K HA -0.122 4.200 4.320 0.004 0.000 0.210 299 K C 2.195 178.766 176.600 -0.049 0.000 1.049 299 K CA 1.706 57.924 56.287 -0.114 0.000 0.929 299 K CB -2.013 30.493 32.500 0.009 0.000 0.714 299 K HN 0.544 nan 8.250 nan 0.000 0.440 300 G N 0.299 109.088 108.800 -0.017 0.000 2.443 300 G HA2 -0.127 3.836 3.960 0.004 0.000 0.219 300 G HA3 -0.127 3.836 3.960 0.004 0.000 0.219 300 G C 1.198 176.090 174.900 -0.014 0.000 1.131 300 G CA 1.187 46.285 45.100 -0.002 0.000 0.775 300 G HN 0.597 nan 8.290 nan 0.000 0.547 301 D N -1.026 119.354 120.400 -0.035 0.000 2.379 301 D HA 0.168 4.810 4.640 0.004 0.000 0.208 301 D C 1.170 177.461 176.300 -0.014 0.000 1.065 301 D CA 0.489 54.473 54.000 -0.026 0.000 0.848 301 D CB 0.681 41.458 40.800 -0.039 0.000 0.949 301 D HN 0.379 nan 8.370 nan 0.000 0.509 302 T N -2.297 112.231 114.554 -0.043 0.000 2.930 302 T HA 0.747 5.099 4.350 0.004 0.000 0.290 302 T C -0.179 174.516 174.700 -0.008 0.000 1.052 302 T CA -0.754 61.337 62.100 -0.015 0.000 1.017 302 T CB 2.084 70.840 68.868 -0.187 0.000 1.137 302 T HN -0.072 nan 8.240 nan 0.000 0.511 303 S N -0.574 115.164 115.700 0.064 0.000 2.627 303 S HA 0.939 5.411 4.470 0.004 0.000 0.283 303 S C 0.437 175.076 174.600 0.064 0.000 1.127 303 S CA -0.162 58.060 58.200 0.036 0.000 0.863 303 S CB 1.138 64.358 63.200 0.033 0.000 1.121 303 S HN 2.476 nan 8.310 nan 0.000 0.479 304 G N 1.351 110.153 108.800 0.004 0.000 2.587 304 G HA2 -0.146 3.816 3.960 0.004 0.000 0.212 304 G HA3 -0.146 3.816 3.960 0.004 0.000 0.212 304 G C -0.098 174.754 174.900 -0.079 0.000 1.327 304 G CA 0.285 45.368 45.100 -0.030 0.000 0.898 304 G HN 0.696 nan 8.290 nan 0.000 0.551 305 D N -0.990 119.287 120.400 -0.205 0.000 2.123 305 D HA -0.112 4.530 4.640 0.004 0.000 0.196 305 D C 1.927 178.170 176.300 -0.094 0.000 0.992 305 D CA 2.108 55.858 54.000 -0.416 0.000 0.833 305 D CB -0.252 39.836 40.800 -1.187 0.000 0.954 305 D HN 0.432 nan 8.370 nan 0.000 0.455 306 Y N 2.304 122.599 120.300 -0.008 0.000 2.069 306 Y HA -0.365 4.188 4.550 0.006 0.000 0.278 306 Y C 2.626 178.555 175.900 0.049 0.000 1.175 306 Y CA 2.457 60.661 58.100 0.173 0.000 1.134 306 Y CB -0.771 37.762 38.460 0.121 0.000 0.965 306 Y HN -0.135 nan 8.280 nan 0.000 0.498 307 K N 0.559 120.907 120.400 -0.087 0.000 2.032 307 K HA -0.188 4.134 4.320 0.004 0.000 0.209 307 K C 2.484 178.971 176.600 -0.188 0.000 1.048 307 K CA 2.413 58.562 56.287 -0.229 0.000 0.927 307 K CB -1.112 31.306 32.500 -0.137 0.000 0.712 307 K HN 0.569 nan 8.250 nan 0.000 0.441 308 K N 0.210 120.547 120.400 -0.105 0.000 2.063 308 K HA 0.092 4.414 4.320 0.004 0.000 0.208 308 K C 2.529 179.094 176.600 -0.058 0.000 1.048 308 K CA 1.954 58.193 56.287 -0.080 0.000 0.928 308 K CB -1.434 31.029 32.500 -0.062 0.000 0.713 308 K HN 0.687 nan 8.250 nan 0.000 0.442 309 A N 0.529 123.347 122.820 -0.003 0.000 1.855 309 A HA 0.094 4.416 4.320 0.004 0.000 0.215 309 A C 2.349 179.896 177.584 -0.063 0.000 1.191 309 A CA 1.496 53.551 52.037 0.031 0.000 0.613 309 A CB -0.318 18.790 19.000 0.181 0.000 0.829 309 A HN 0.343 nan 8.150 nan 0.000 0.442 310 L N -0.191 120.942 121.223 -0.151 0.000 2.013 310 L HA -0.204 4.138 4.340 0.004 0.000 0.212 310 L C 2.545 179.279 176.870 -0.227 0.000 1.073 310 L CA 1.667 56.373 54.840 -0.222 0.000 0.753 310 L CB -1.220 40.614 42.059 -0.374 0.000 0.890 310 L HN 0.397 nan 8.230 nan 0.000 0.432 311 L N -2.092 118.957 121.223 -0.290 0.000 2.056 311 L HA -0.211 4.131 4.340 0.004 0.000 0.207 311 L C 2.379 179.158 176.870 -0.152 0.000 1.078 311 L CA 0.324 54.924 54.840 -0.401 0.000 0.749 311 L CB -0.506 41.188 42.059 -0.608 0.000 0.901 311 L HN 0.215 nan 8.230 nan 0.000 0.433 312 L N -0.649 120.527 121.223 -0.079 0.000 2.046 312 L HA -0.207 4.135 4.340 0.004 0.000 0.208 312 L C 2.381 179.246 176.870 -0.008 0.000 1.077 312 L CA 1.672 56.507 54.840 -0.008 0.000 0.747 312 L CB -0.927 41.131 42.059 -0.002 0.000 0.896 312 L HN 0.148 nan 8.230 nan 0.000 0.432 313 L N -0.817 120.382 121.223 -0.039 0.000 1.988 313 L HA -0.099 4.243 4.340 0.004 0.000 0.207 313 L C 2.841 179.701 176.870 -0.017 0.000 1.071 313 L CA 2.126 56.947 54.840 -0.031 0.000 0.744 313 L CB -1.828 40.200 42.059 -0.051 0.000 0.893 313 L HN 0.358 nan 8.230 nan 0.000 0.433 314 S N -0.988 114.682 115.700 -0.050 0.000 2.369 314 S HA 0.088 4.560 4.470 0.004 0.000 0.225 314 S C 1.393 176.029 174.600 0.060 0.000 1.043 314 S CA 2.060 60.243 58.200 -0.028 0.000 1.074 314 S CB -0.921 62.217 63.200 -0.105 0.000 0.962 314 S HN 0.721 nan 8.310 nan 0.000 0.433 315 G N -1.334 107.530 108.800 0.106 0.000 2.693 315 G HA2 0.416 4.378 3.960 0.004 0.000 0.226 315 G HA3 0.416 4.378 3.960 0.004 0.000 0.226 315 G C 0.852 175.903 174.900 0.252 0.000 1.354 315 G CA 0.446 45.655 45.100 0.182 0.000 0.873 315 G HN 2.340 nan 8.290 nan 0.000 0.562 316 G N -1.872 107.037 108.800 0.183 0.000 2.828 316 G HA2 0.473 4.435 3.960 0.004 0.000 0.262 316 G HA3 0.473 4.435 3.960 0.004 0.000 0.262 316 G C 1.238 176.147 174.900 0.015 0.000 1.033 316 G CA 1.079 46.258 45.100 0.132 0.000 1.248 316 G HN 2.722 nan 8.290 nan 0.000 0.551 317 E N 0.283 120.434 120.200 -0.083 0.000 2.517 317 E HA -0.219 4.133 4.350 0.004 0.000 0.251 317 E C 0.998 177.523 176.600 -0.125 0.000 0.990 317 E CA 2.617 58.925 56.400 -0.152 0.000 1.133 317 E CB -0.409 29.255 29.700 -0.060 0.000 1.088 317 E HN 1.059 nan 8.360 nan 0.000 0.516 318 D N 0.000 120.381 120.400 -0.032 0.000 6.856 318 D HA 0.000 4.642 4.640 0.004 0.000 0.175 318 D CA 0.000 54.000 54.000 0.000 0.000 0.868 318 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 318 D HN 0.000 nan 8.370 nan 0.000 0.683