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 1yrh_1_C DATA FIRST_RESID 3 DATA SEQUENCE APVKLAIVFY SSTGTGYAXA QEAAEAGRAA GAEVRLLKVR ETAPQDVIDG DATA SEQUENCE QDAWKANIEA XKDVPEATPA DLEWAEAIVF SSPTRFGGAT SQXRAFIDTL DATA SEQUENCE GGLWSSGKLA NKTFSAXTSA QNVNGGQETT LQTLYXTAXH WGAVLTPPGY DATA SEQUENCE TDEVIFKSGG NPYGASVTAN GQPLLENDRA SIRHQVRRQV ELTAKLLEGG DATA SEQUENCE S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.577 177.584 -0.012 0.000 1.274 3 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 3 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 4 P HA 0.491 nan 4.420 nan 0.000 0.274 4 P C -0.262 177.013 177.300 -0.041 0.000 1.260 4 P CA -0.389 62.706 63.100 -0.008 0.000 0.793 4 P CB 0.171 31.881 31.700 0.016 0.000 1.048 5 V N 1.195 121.083 119.914 -0.043 0.000 2.585 5 V HA -0.013 4.107 4.120 -0.000 0.000 0.296 5 V C 0.901 176.919 176.094 -0.126 0.000 1.035 5 V CA 0.162 62.413 62.300 -0.082 0.000 1.084 5 V CB -0.376 31.419 31.823 -0.046 0.000 0.953 5 V HN 0.451 nan 8.190 nan 0.000 0.483 6 K N 5.128 125.343 120.400 -0.308 0.000 2.273 6 K HA 0.423 4.743 4.320 -0.000 0.000 0.287 6 K C -0.692 175.720 176.600 -0.314 0.000 1.089 6 K CA -0.400 55.498 56.287 -0.648 0.000 0.909 6 K CB 0.827 32.420 32.500 -1.511 0.000 1.123 6 K HN 0.429 nan 8.250 nan 0.000 0.473 7 L N 2.912 124.172 121.223 0.060 0.000 2.287 7 L HA 0.452 4.792 4.340 -0.000 0.000 0.287 7 L C -0.876 176.225 176.870 0.385 0.000 1.022 7 L CA -0.244 54.706 54.840 0.184 0.000 0.814 7 L CB 1.281 43.422 42.059 0.136 0.000 1.217 7 L HN 0.667 nan 8.230 nan 0.000 0.420 8 A N 6.644 129.675 122.820 0.351 0.000 2.249 8 A HA 0.650 4.970 4.320 -0.000 0.000 0.314 8 A C -0.433 177.317 177.584 0.277 0.000 1.290 8 A CA -0.360 51.891 52.037 0.357 0.000 0.893 8 A CB 0.024 19.267 19.000 0.405 0.000 1.165 8 A HN 0.711 nan 8.150 nan 0.000 0.530 9 I N 3.989 124.699 120.570 0.233 0.000 2.347 9 I HA 0.200 4.370 4.170 -0.000 0.000 0.283 9 I C -0.651 175.625 176.117 0.265 0.000 1.058 9 I CA -0.378 61.054 61.300 0.219 0.000 1.202 9 I CB 1.258 39.345 38.000 0.146 0.000 1.386 9 I HN 0.283 nan 8.210 nan 0.000 0.475 10 V N 7.588 127.659 119.914 0.262 0.000 2.370 10 V HA 0.451 4.571 4.120 -0.000 0.000 0.279 10 V C -0.260 175.885 176.094 0.084 0.000 1.029 10 V CA -0.461 61.891 62.300 0.087 0.000 0.870 10 V CB 0.916 32.703 31.823 -0.061 0.000 0.984 10 V HN 0.525 nan 8.190 nan 0.000 0.451 11 F N 4.395 124.277 119.950 -0.113 0.000 2.599 11 F HA 0.801 5.328 4.527 0.001 0.000 0.311 11 F C -1.440 174.343 175.800 -0.028 0.000 1.076 11 F CA -1.377 56.590 58.000 -0.055 0.000 0.937 11 F CB 1.614 40.613 39.000 -0.002 0.000 1.282 11 F HN 0.418 nan 8.300 nan 0.000 0.460 12 Y N 1.205 121.428 120.300 -0.128 0.000 2.468 12 Y HA 0.716 5.266 4.550 0.000 0.000 0.342 12 Y C -0.901 175.024 175.900 0.041 0.000 1.021 12 Y CA -0.775 57.208 58.100 -0.196 0.000 1.079 12 Y CB 2.050 40.422 38.460 -0.147 0.000 1.226 12 Y HN 0.951 nan 8.280 nan 0.000 0.460 13 S N 2.207 117.374 115.700 -0.888 0.000 2.563 13 S HA 0.358 4.828 4.470 -0.000 0.000 0.279 13 S C -0.560 173.609 174.600 -0.718 0.000 1.155 13 S CA -0.364 57.548 58.200 -0.480 0.000 0.928 13 S CB 1.222 64.435 63.200 0.021 0.000 1.107 13 S HN 0.758 nan 8.310 nan 0.000 0.462 14 S N 1.833 117.217 115.700 -0.527 0.000 2.421 14 S HA 0.058 4.528 4.470 -0.000 0.000 0.224 14 S C 1.298 175.714 174.600 -0.307 0.000 1.035 14 S CA 1.056 58.895 58.200 -0.602 0.000 0.953 14 S CB 0.133 62.796 63.200 -0.896 0.000 0.810 14 S HN 0.967 nan 8.310 nan 0.000 0.497 15 T N -2.638 111.806 114.554 -0.182 0.000 3.399 15 T HA 0.578 4.928 4.350 -0.000 0.000 0.305 15 T C 1.018 175.718 174.700 0.000 0.000 0.983 15 T CA 0.447 62.512 62.100 -0.059 0.000 0.967 15 T CB 0.622 69.446 68.868 -0.073 0.000 1.186 15 T HN 0.471 nan 8.240 nan 0.000 0.504 16 G N 1.174 109.994 108.800 0.034 0.000 2.254 16 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.225 16 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.225 16 G C 1.068 176.000 174.900 0.052 0.000 1.003 16 G CA 0.486 45.651 45.100 0.108 0.000 0.622 16 G HN 0.498 nan 8.290 nan 0.000 0.507 17 T N 1.117 115.675 114.554 0.007 0.000 2.622 17 T HA 0.015 4.365 4.350 -0.000 0.000 0.266 17 T C 2.532 177.227 174.700 -0.008 0.000 1.047 17 T CA 2.564 64.656 62.100 -0.015 0.000 1.159 17 T CB -0.916 67.939 68.868 -0.021 0.000 0.863 17 T HN 1.100 nan 8.240 nan 0.000 0.422 18 G N 0.104 108.922 108.800 0.030 0.000 2.442 18 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.219 18 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.219 18 G C 1.437 176.356 174.900 0.031 0.000 1.141 18 G CA 0.877 46.020 45.100 0.073 0.000 0.763 18 G HN 0.490 nan 8.290 nan 0.000 0.554 19 Y N 2.132 122.379 120.300 -0.088 0.000 2.163 19 Y HA 0.296 4.846 4.550 0.001 0.000 0.288 19 Y C 2.177 177.887 175.900 -0.318 0.000 1.136 19 Y CA 0.053 57.985 58.100 -0.279 0.000 1.147 19 Y CB -0.957 37.498 38.460 -0.009 0.000 0.987 19 Y HN 0.314 nan 8.280 nan 0.000 0.509 23 Q N -0.011 119.568 119.800 -0.368 0.000 2.046 23 Q HA -0.187 4.153 4.340 -0.000 0.000 0.200 23 Q C 1.855 177.751 176.000 -0.174 0.000 0.975 23 Q CA 1.809 57.446 55.803 -0.277 0.000 0.836 23 Q CB -0.071 28.428 28.738 -0.400 0.000 0.896 23 Q HN 0.650 nan 8.270 nan 0.000 0.428 24 E N 0.802 120.902 120.200 -0.167 0.000 2.077 24 E HA -0.180 4.169 4.350 -0.000 0.000 0.193 24 E C 1.709 178.266 176.600 -0.071 0.000 0.989 24 E CA 1.505 57.842 56.400 -0.105 0.000 0.800 24 E CB -0.274 29.369 29.700 -0.094 0.000 0.746 24 E HN 0.335 nan 8.360 nan 0.000 0.452 25 A N 0.758 123.533 122.820 -0.076 0.000 1.940 25 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 25 A C 2.447 180.016 177.584 -0.026 0.000 1.176 25 A CA 2.209 54.221 52.037 -0.043 0.000 0.631 25 A CB -1.030 17.947 19.000 -0.039 0.000 0.814 25 A HN 0.407 nan 8.150 nan 0.000 0.446 26 A N -0.150 122.647 122.820 -0.038 0.000 1.873 26 A HA -0.165 4.155 4.320 -0.000 0.000 0.215 26 A C 1.921 179.503 177.584 -0.004 0.000 1.186 26 A CA 1.622 53.654 52.037 -0.008 0.000 0.616 26 A CB -0.562 18.430 19.000 -0.014 0.000 0.823 26 A HN 0.634 nan 8.150 nan 0.000 0.442 27 E N -0.136 120.050 120.200 -0.023 0.000 2.038 27 E HA -0.151 4.199 4.350 -0.000 0.000 0.195 27 E C 2.356 178.952 176.600 -0.005 0.000 1.000 27 E CA 1.019 57.410 56.400 -0.016 0.000 0.803 27 E CB -0.383 29.299 29.700 -0.029 0.000 0.750 27 E HN 0.594 nan 8.360 nan 0.000 0.448 28 A N 1.315 124.129 122.820 -0.009 0.000 1.927 28 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 28 A C 2.455 180.041 177.584 0.004 0.000 1.185 28 A CA 2.081 54.117 52.037 -0.002 0.000 0.639 28 A CB -1.363 17.634 19.000 -0.006 0.000 0.820 28 A HN 0.395 nan 8.150 nan 0.000 0.451 29 G N -1.195 107.611 108.800 0.010 0.000 2.422 29 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.218 29 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.218 29 G C 1.768 176.686 174.900 0.030 0.000 1.140 29 G CA 0.826 45.939 45.100 0.023 0.000 0.775 29 G HN 0.591 nan 8.290 nan 0.000 0.545 30 R N 0.397 120.914 120.500 0.029 0.000 2.062 30 R HA 0.152 4.492 4.340 -0.000 0.000 0.229 30 R C 3.078 179.391 176.300 0.023 0.000 1.128 30 R CA 0.946 57.065 56.100 0.032 0.000 0.960 30 R CB -0.440 29.877 30.300 0.028 0.000 0.855 30 R HN 0.292 nan 8.270 nan 0.000 0.432 31 A N 1.708 124.537 122.820 0.015 0.000 1.903 31 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 31 A C 2.379 179.971 177.584 0.013 0.000 1.191 31 A CA 2.050 54.095 52.037 0.012 0.000 0.638 31 A CB -0.837 18.169 19.000 0.009 0.000 0.823 31 A HN 0.428 nan 8.150 nan 0.000 0.451 32 A N -2.208 120.619 122.820 0.012 0.000 2.125 32 A HA 0.309 4.629 4.320 -0.000 0.000 0.219 32 A C 1.995 179.585 177.584 0.011 0.000 1.156 32 A CA 1.688 53.731 52.037 0.009 0.000 0.671 32 A CB -0.939 18.062 19.000 0.003 0.000 0.794 32 A HN 2.113 nan 8.150 nan 0.000 0.459 33 G N -2.992 105.819 108.800 0.018 0.000 2.138 33 G HA2 0.214 4.174 3.960 -0.000 0.000 0.193 33 G HA3 0.214 4.174 3.960 -0.000 0.000 0.193 33 G C 0.257 175.172 174.900 0.025 0.000 0.998 33 G CA 0.236 45.348 45.100 0.020 0.000 0.668 33 G HN 1.493 nan 8.290 nan 0.000 0.516 34 A N -0.263 122.576 122.820 0.031 0.000 2.271 34 A HA 0.734 5.054 4.320 -0.000 0.000 0.288 34 A C 0.352 177.983 177.584 0.078 0.000 1.094 34 A CA -0.230 51.831 52.037 0.041 0.000 0.828 34 A CB 0.671 19.693 19.000 0.038 0.000 1.091 34 A HN 0.321 nan 8.150 nan 0.000 0.493 35 E N 0.550 120.817 120.200 0.112 0.000 2.194 35 E HA 0.450 4.800 4.350 -0.000 0.000 0.284 35 E C -1.323 175.477 176.600 0.333 0.000 1.035 35 E CA -0.154 56.375 56.400 0.214 0.000 0.836 35 E CB 0.951 30.821 29.700 0.283 0.000 1.070 35 E HN 0.366 nan 8.360 nan 0.000 0.401 36 V N 5.360 125.425 119.914 0.251 0.000 2.495 36 V HA 0.427 4.546 4.120 -0.000 0.000 0.298 36 V C -0.154 176.034 176.094 0.156 0.000 1.031 36 V CA -0.786 61.648 62.300 0.223 0.000 0.871 36 V CB 1.732 33.630 31.823 0.126 0.000 0.988 36 V HN 0.596 nan 8.190 nan 0.000 0.432 37 R N 3.619 124.213 120.500 0.157 0.000 2.360 37 R HA 0.559 4.898 4.340 -0.000 0.000 0.318 37 R C -1.190 175.164 176.300 0.089 0.000 0.950 37 R CA -0.829 55.287 56.100 0.027 0.000 0.837 37 R CB 1.934 32.148 30.300 -0.143 0.000 1.165 37 R HN 0.524 nan 8.270 nan 0.000 0.458 38 L N 4.952 126.226 121.223 0.084 0.000 2.290 38 L HA 0.413 4.753 4.340 -0.000 0.000 0.284 38 L C -1.227 175.738 176.870 0.160 0.000 1.078 38 L CA -0.004 54.927 54.840 0.151 0.000 0.815 38 L CB 0.754 42.899 42.059 0.144 0.000 1.162 38 L HN 0.539 nan 8.230 nan 0.000 0.435 39 L N 6.095 127.446 121.223 0.213 0.000 2.441 39 L HA 0.459 4.798 4.340 -0.000 0.000 0.270 39 L C -0.558 176.198 176.870 -0.190 0.000 0.973 39 L CA -0.802 54.049 54.840 0.019 0.000 0.842 39 L CB 1.639 43.676 42.059 -0.038 0.000 1.239 39 L HN 0.580 nan 8.230 nan 0.000 0.406 40 K N 2.458 122.617 120.400 -0.402 0.000 2.205 40 K HA 0.503 4.823 4.320 -0.000 0.000 0.279 40 K C -0.563 175.678 176.600 -0.599 0.000 1.027 40 K CA -0.681 55.080 56.287 -0.875 0.000 0.932 40 K CB 1.975 34.049 32.500 -0.709 0.000 1.032 40 K HN 0.230 nan 8.250 nan 0.000 0.466 41 V N 4.480 124.043 119.914 -0.586 0.000 2.479 41 V HA 0.022 4.142 4.120 -0.000 0.000 0.281 41 V C 0.892 176.892 176.094 -0.156 0.000 1.031 41 V CA -0.245 61.828 62.300 -0.377 0.000 1.038 41 V CB 0.308 32.005 31.823 -0.211 0.000 0.981 41 V HN 0.828 nan 8.190 nan 0.000 0.478 42 R N 3.897 124.304 120.500 -0.156 0.000 2.500 42 R HA -0.075 4.265 4.340 -0.000 0.000 0.281 42 R C 0.235 176.563 176.300 0.046 0.000 0.953 42 R CA -0.157 55.910 56.100 -0.055 0.000 1.108 42 R CB 0.323 30.602 30.300 -0.035 0.000 0.901 42 R HN 0.772 nan 8.270 nan 0.000 0.410 43 E N 2.181 122.434 120.200 0.089 0.000 2.360 43 E HA -0.015 4.335 4.350 -0.000 0.000 0.269 43 E C 0.200 176.852 176.600 0.087 0.000 1.022 43 E CA 0.516 57.026 56.400 0.183 0.000 0.887 43 E CB 1.142 30.942 29.700 0.166 0.000 0.990 43 E HN 0.660 nan 8.360 nan 0.000 0.426 44 T N 0.914 115.521 114.554 0.089 0.000 3.058 44 T HA 0.493 4.843 4.350 -0.000 0.000 0.278 44 T C 0.454 175.179 174.700 0.042 0.000 0.974 44 T CA 0.086 62.209 62.100 0.038 0.000 0.893 44 T CB 0.198 69.073 68.868 0.012 0.000 1.138 44 T HN 0.419 nan 8.240 nan 0.000 0.529 45 A N 3.415 126.287 122.820 0.087 0.000 2.371 45 A HA 0.659 4.979 4.320 -0.000 0.000 0.257 45 A C -2.192 175.364 177.584 -0.047 0.000 1.089 45 A CA -1.453 50.624 52.037 0.067 0.000 0.794 45 A CB -0.077 19.052 19.000 0.215 0.000 1.029 45 A HN 0.408 nan 8.150 nan 0.000 0.488 46 P HA 0.096 nan 4.420 nan 0.000 0.276 46 P C 0.292 177.504 177.300 -0.146 0.000 1.235 46 P CA -0.115 62.939 63.100 -0.078 0.000 0.772 46 P CB 1.134 32.810 31.700 -0.041 0.000 0.871 47 Q N 4.052 123.764 119.800 -0.145 0.000 2.007 47 Q HA -0.312 4.028 4.340 -0.000 0.000 0.214 47 Q C 1.301 177.194 176.000 -0.179 0.000 1.031 47 Q CA 3.056 58.753 55.803 -0.177 0.000 0.886 47 Q CB -1.242 27.424 28.738 -0.120 0.000 0.992 47 Q HN 0.696 nan 8.270 nan 0.000 0.415 48 D N -1.362 118.970 120.400 -0.112 0.000 2.347 48 D HA -0.262 4.378 4.640 -0.000 0.000 0.189 48 D C 1.608 177.856 176.300 -0.085 0.000 1.020 48 D CA 2.380 56.332 54.000 -0.081 0.000 0.875 48 D CB -0.807 39.964 40.800 -0.048 0.000 0.928 48 D HN 0.265 nan 8.370 nan 0.000 0.454 49 V N 0.148 120.006 119.914 -0.093 0.000 2.591 49 V HA -0.106 4.014 4.120 -0.000 0.000 0.249 49 V C 2.486 178.482 176.094 -0.164 0.000 1.053 49 V CA 1.051 63.322 62.300 -0.048 0.000 1.068 49 V CB -0.567 31.280 31.823 0.040 0.000 0.689 49 V HN 0.291 nan 8.190 nan 0.000 0.462 50 I N 0.606 120.887 120.570 -0.481 0.000 2.163 50 I HA -0.258 3.912 4.170 -0.000 0.000 0.243 50 I C 2.349 178.267 176.117 -0.331 0.000 1.085 50 I CA 1.781 62.574 61.300 -0.845 0.000 1.347 50 I CB -0.565 36.865 38.000 -0.951 0.000 1.044 50 I HN 0.322 nan 8.210 nan 0.000 0.408 51 D N 1.088 121.361 120.400 -0.212 0.000 2.149 51 D HA -0.165 4.475 4.640 -0.000 0.000 0.198 51 D C 2.202 178.482 176.300 -0.034 0.000 0.990 51 D CA 1.584 55.522 54.000 -0.104 0.000 0.839 51 D CB -0.798 39.952 40.800 -0.084 0.000 0.948 51 D HN 0.451 nan 8.370 nan 0.000 0.460 52 G N 0.394 109.186 108.800 -0.012 0.000 2.545 52 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.222 52 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.222 52 G C 0.668 175.614 174.900 0.077 0.000 1.126 52 G CA 0.802 45.926 45.100 0.041 0.000 0.754 52 G HN 0.336 nan 8.290 nan 0.000 0.583 53 Q N -0.066 119.806 119.800 0.120 0.000 2.333 53 Q HA 0.304 4.644 4.340 -0.000 0.000 0.268 53 Q C -0.523 175.563 176.000 0.145 0.000 1.007 53 Q CA -0.641 55.265 55.803 0.172 0.000 0.810 53 Q CB 2.092 31.020 28.738 0.316 0.000 1.264 53 Q HN 0.129 nan 8.270 nan 0.000 0.452 54 D N 1.570 122.031 120.400 0.101 0.000 2.327 54 D HA -0.001 4.638 4.640 -0.000 0.000 0.205 54 D C 1.429 177.786 176.300 0.094 0.000 0.989 54 D CA 0.523 54.567 54.000 0.073 0.000 0.873 54 D CB 0.437 41.264 40.800 0.044 0.000 0.955 54 D HN 0.626 nan 8.370 nan 0.000 0.515 55 A N 1.184 124.071 122.820 0.112 0.000 1.877 55 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 55 A C 2.048 179.737 177.584 0.175 0.000 1.186 55 A CA 0.826 52.928 52.037 0.108 0.000 0.620 55 A CB -0.906 18.141 19.000 0.078 0.000 0.822 55 A HN 0.267 nan 8.150 nan 0.000 0.443 56 W N 1.250 122.547 121.300 -0.005 0.000 2.332 56 W HA -0.172 4.488 4.660 -0.000 0.000 0.321 56 W C 2.090 178.597 176.519 -0.020 0.000 1.219 56 W CA 2.010 59.348 57.345 -0.012 0.000 1.277 56 W CB -0.719 28.741 29.460 0.000 0.000 1.161 56 W HN 0.323 nan 8.180 nan 0.000 0.476 57 K N -0.165 120.332 120.400 0.163 0.000 2.044 57 K HA -0.213 4.107 4.320 -0.000 0.000 0.210 57 K C 2.178 178.806 176.600 0.048 0.000 1.049 57 K CA 2.067 58.367 56.287 0.021 0.000 0.927 57 K CB -0.861 31.628 32.500 -0.019 0.000 0.713 57 K HN 0.143 nan 8.250 nan 0.000 0.443 58 A N 1.736 124.596 122.820 0.067 0.000 1.902 58 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 58 A C 1.950 179.569 177.584 0.059 0.000 1.181 58 A CA 2.040 54.108 52.037 0.052 0.000 0.623 58 A CB -0.659 18.374 19.000 0.054 0.000 0.818 58 A HN 0.347 nan 8.150 nan 0.000 0.443 59 N N -0.148 118.603 118.700 0.085 0.000 2.188 59 N HA -0.049 4.690 4.740 -0.000 0.000 0.184 59 N C 1.460 176.984 175.510 0.024 0.000 1.018 59 N CA 1.423 54.518 53.050 0.074 0.000 0.858 59 N CB -0.350 38.187 38.487 0.084 0.000 0.989 59 N HN 0.523 nan 8.380 nan 0.000 0.426 60 I N 0.138 120.737 120.570 0.048 0.000 2.179 60 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 60 I C 2.253 178.349 176.117 -0.034 0.000 1.088 60 I CA 1.176 62.474 61.300 -0.003 0.000 1.357 60 I CB -0.269 37.732 38.000 0.002 0.000 1.051 60 I HN 0.259 nan 8.210 nan 0.000 0.409 61 E N 1.692 121.883 120.200 -0.015 0.000 2.058 61 E HA -0.119 4.231 4.350 -0.000 0.000 0.194 61 E C 1.271 177.865 176.600 -0.010 0.000 0.997 61 E CA 1.094 57.485 56.400 -0.015 0.000 0.801 61 E CB -0.149 29.549 29.700 -0.003 0.000 0.746 61 E HN 0.437 nan 8.360 nan 0.000 0.450 65 D N 1.561 121.946 120.400 -0.025 0.000 2.349 65 D HA 0.158 4.798 4.640 -0.000 0.000 0.214 65 D C -0.307 175.988 176.300 -0.008 0.000 1.063 65 D CA 0.133 54.126 54.000 -0.013 0.000 0.847 65 D CB 0.963 41.765 40.800 0.005 0.000 0.933 65 D HN 0.050 nan 8.370 nan 0.000 0.513 66 V N 4.202 124.104 119.914 -0.020 0.000 2.455 66 V HA 0.170 4.290 4.120 -0.000 0.000 0.273 66 V C -1.753 174.312 176.094 -0.049 0.000 1.045 66 V CA -1.165 61.131 62.300 -0.007 0.000 0.976 66 V CB 1.118 32.939 31.823 -0.003 0.000 0.993 66 V HN 0.021 nan 8.190 nan 0.000 0.475 67 P HA 0.243 nan 4.420 nan 0.000 0.274 67 P C -0.464 176.772 177.300 -0.107 0.000 1.256 67 P CA -0.534 62.524 63.100 -0.069 0.000 0.795 67 P CB 1.085 32.747 31.700 -0.063 0.000 1.038 68 E N -0.301 119.829 120.200 -0.116 0.000 2.249 68 E HA 0.463 4.813 4.350 -0.000 0.000 0.280 68 E C -0.171 176.326 176.600 -0.172 0.000 1.016 68 E CA -0.820 55.484 56.400 -0.160 0.000 0.830 68 E CB 0.994 30.621 29.700 -0.122 0.000 1.081 68 E HN 0.480 nan 8.360 nan 0.000 0.395 69 A N 2.807 125.451 122.820 -0.293 0.000 2.483 69 A HA 0.341 4.661 4.320 -0.000 0.000 0.238 69 A C 0.050 177.542 177.584 -0.153 0.000 1.070 69 A CA 0.176 52.005 52.037 -0.347 0.000 0.770 69 A CB 0.293 18.803 19.000 -0.818 0.000 1.008 69 A HN 0.641 nan 8.150 nan 0.000 0.497 70 T N -0.812 113.801 114.554 0.099 0.000 2.894 70 T HA 0.596 4.945 4.350 -0.000 0.000 0.309 70 T C -2.525 172.388 174.700 0.355 0.000 1.208 70 T CA -1.410 60.853 62.100 0.271 0.000 1.016 70 T CB 1.666 70.601 68.868 0.112 0.000 1.192 70 T HN 0.203 nan 8.240 nan 0.000 0.491 71 P HA -0.147 nan 4.420 nan 0.000 0.216 71 P C 1.831 179.207 177.300 0.128 0.000 1.157 71 P CA 2.178 65.347 63.100 0.115 0.000 0.880 71 P CB -0.342 31.371 31.700 0.022 0.000 0.791 72 A N 0.283 123.171 122.820 0.113 0.000 1.915 72 A HA -0.316 4.004 4.320 -0.000 0.000 0.220 72 A C 2.070 179.754 177.584 0.166 0.000 1.198 72 A CA 2.530 54.634 52.037 0.111 0.000 0.647 72 A CB -1.654 17.387 19.000 0.070 0.000 0.825 72 A HN 0.174 nan 8.150 nan 0.000 0.456 73 D N -0.457 120.039 120.400 0.161 0.000 2.221 73 D HA -0.094 4.546 4.640 -0.000 0.000 0.204 73 D C 1.812 178.315 176.300 0.339 0.000 0.982 73 D CA 1.162 55.280 54.000 0.196 0.000 0.857 73 D CB -0.145 40.731 40.800 0.127 0.000 0.934 73 D HN 0.545 nan 8.370 nan 0.000 0.475 74 L N 0.148 121.544 121.223 0.290 0.000 2.354 74 L HA 0.053 4.393 4.340 -0.000 0.000 0.212 74 L C 2.372 179.343 176.870 0.169 0.000 1.091 74 L CA 0.236 55.226 54.840 0.250 0.000 0.828 74 L CB -0.149 42.020 42.059 0.182 0.000 0.973 74 L HN -0.108 nan 8.230 nan 0.000 0.461 75 E N 0.226 120.516 120.200 0.150 0.000 2.077 75 E HA -0.285 4.065 4.350 -0.000 0.000 0.193 75 E C 2.030 178.726 176.600 0.159 0.000 0.989 75 E CA 1.611 58.078 56.400 0.112 0.000 0.800 75 E CB -0.134 29.625 29.700 0.099 0.000 0.746 75 E HN 0.458 nan 8.360 nan 0.000 0.452 76 W N 1.451 122.776 121.300 0.041 0.000 2.358 76 W HA -0.035 4.624 4.660 -0.001 0.000 0.303 76 W C 0.532 177.082 176.519 0.052 0.000 1.208 76 W CA 1.307 58.679 57.345 0.044 0.000 1.274 76 W CB -0.338 29.153 29.460 0.051 0.000 1.138 76 W HN -0.013 nan 8.180 nan 0.000 0.515 77 A N 1.090 124.021 122.820 0.185 0.000 2.488 77 A HA 0.095 4.415 4.320 -0.000 0.000 0.249 77 A C 0.865 178.396 177.584 -0.088 0.000 1.083 77 A CA 0.240 52.285 52.037 0.013 0.000 0.768 77 A CB 0.200 19.349 19.000 0.248 0.000 1.017 77 A HN 0.500 nan 8.150 nan 0.000 0.496 78 E N 1.465 121.553 120.200 -0.186 0.000 2.190 78 E HA 0.219 4.569 4.350 -0.000 0.000 0.191 78 E C 0.605 177.198 176.600 -0.012 0.000 0.978 78 E CA 0.919 57.258 56.400 -0.100 0.000 0.839 78 E CB 0.268 29.882 29.700 -0.144 0.000 0.787 78 E HN 0.748 nan 8.360 nan 0.000 0.473 79 A N 1.287 124.109 122.820 0.003 0.000 2.356 79 A HA 0.627 4.947 4.320 -0.000 0.000 0.310 79 A C -0.786 176.868 177.584 0.117 0.000 1.075 79 A CA -0.609 51.464 52.037 0.060 0.000 0.746 79 A CB 0.792 19.811 19.000 0.031 0.000 1.221 79 A HN 0.066 nan 8.150 nan 0.000 0.443 80 I N 1.964 122.616 120.570 0.137 0.000 2.509 80 I HA 0.575 4.745 4.170 -0.000 0.000 0.293 80 I C -0.942 175.167 176.117 -0.013 0.000 1.020 80 I CA -1.090 60.312 61.300 0.170 0.000 1.088 80 I CB 2.159 40.336 38.000 0.295 0.000 1.267 80 I HN 0.285 nan 8.210 nan 0.000 0.430 81 V N 5.554 125.517 119.914 0.083 0.000 2.577 81 V HA 0.449 4.569 4.120 -0.000 0.000 0.303 81 V C -0.875 175.389 176.094 0.284 0.000 1.042 81 V CA -0.509 61.781 62.300 -0.016 0.000 0.872 81 V CB 1.974 33.811 31.823 0.023 0.000 0.998 81 V HN 0.357 nan 8.190 nan 0.000 0.423 82 F N 2.329 122.164 119.950 -0.191 0.000 2.443 82 F HA 0.727 5.254 4.527 -0.000 0.000 0.335 82 F C 0.513 176.314 175.800 0.003 0.000 1.104 82 F CA -0.999 57.002 58.000 0.001 0.000 1.013 82 F CB 2.087 41.139 39.000 0.086 0.000 1.136 82 F HN 0.415 nan 8.300 nan 0.000 0.470 83 S N 2.306 118.128 115.700 0.203 0.000 2.779 83 S HA 0.553 5.023 4.470 -0.000 0.000 0.293 83 S C -1.110 173.587 174.600 0.160 0.000 1.150 83 S CA -0.299 57.996 58.200 0.159 0.000 1.057 83 S CB 0.909 64.203 63.200 0.157 0.000 1.021 83 S HN 0.635 nan 8.310 nan 0.000 0.485 84 S N 5.544 121.321 115.700 0.129 0.000 2.538 84 S HA 0.756 5.226 4.470 -0.000 0.000 0.288 84 S C -2.863 171.795 174.600 0.098 0.000 1.108 84 S CA -1.535 56.743 58.200 0.131 0.000 0.971 84 S CB 1.371 64.628 63.200 0.094 0.000 1.041 84 S HN 0.577 nan 8.310 nan 0.000 0.483 85 P HA 0.115 nan 4.420 nan 0.000 0.270 85 P C -0.197 177.114 177.300 0.019 0.000 1.223 85 P CA -0.101 63.027 63.100 0.047 0.000 0.785 85 P CB 0.209 31.929 31.700 0.033 0.000 0.923 86 T N 1.226 115.774 114.554 -0.010 0.000 2.910 86 T HA 0.302 4.652 4.350 -0.000 0.000 0.293 86 T C -0.043 174.612 174.700 -0.076 0.000 1.015 86 T CA -0.277 61.809 62.100 -0.025 0.000 1.094 86 T CB -0.161 68.695 68.868 -0.019 0.000 0.968 86 T HN 0.298 nan 8.240 nan 0.000 0.521 87 R N 3.181 123.643 120.500 -0.062 0.000 2.576 87 R HA 0.372 4.711 4.340 -0.000 0.000 0.283 87 R C -0.799 175.502 176.300 0.002 0.000 1.493 87 R CA -0.486 55.542 56.100 -0.120 0.000 1.170 87 R CB -0.285 29.990 30.300 -0.042 0.000 1.189 87 R HN 0.747 nan 8.270 nan 0.000 0.542 88 F N 2.384 122.329 119.950 -0.007 0.000 3.067 88 F HA -0.265 4.263 4.527 0.000 0.000 0.279 88 F C 1.329 177.126 175.800 -0.004 0.000 0.945 88 F CA 1.498 59.495 58.000 -0.005 0.000 0.948 88 F CB -1.530 37.467 39.000 -0.006 0.000 0.898 88 F HN 0.887 nan 8.300 nan 0.000 0.746 89 G N -1.725 107.133 108.800 0.097 0.000 2.336 89 G HA2 -0.034 3.925 3.960 -0.000 0.000 0.233 89 G HA3 -0.034 3.925 3.960 -0.000 0.000 0.233 89 G C 0.717 175.646 174.900 0.048 0.000 1.053 89 G CA -0.021 45.120 45.100 0.068 0.000 0.625 89 G HN 1.402 nan 8.290 nan 0.000 0.511 90 G N 0.027 108.862 108.800 0.059 0.000 2.552 90 G HA2 0.808 4.767 3.960 -0.000 0.000 0.324 90 G HA3 0.808 4.767 3.960 -0.000 0.000 0.324 90 G C 0.385 175.302 174.900 0.029 0.000 1.217 90 G CA 0.359 45.481 45.100 0.037 0.000 0.989 90 G HN 1.493 nan 8.290 nan 0.000 0.490 91 A N -0.066 122.768 122.820 0.023 0.000 2.448 91 A HA 0.530 4.850 4.320 -0.000 0.000 0.239 91 A C 1.245 178.825 177.584 -0.007 0.000 1.080 91 A CA 0.487 52.535 52.037 0.018 0.000 0.779 91 A CB -0.407 18.615 19.000 0.037 0.000 1.026 91 A HN 1.532 nan 8.150 nan 0.000 0.499 92 T N -0.095 114.435 114.554 -0.041 0.000 2.906 92 T HA 0.200 4.550 4.350 -0.000 0.000 0.320 92 T C 1.405 176.029 174.700 -0.126 0.000 1.088 92 T CA 0.207 62.240 62.100 -0.112 0.000 1.120 92 T CB 0.538 69.255 68.868 -0.252 0.000 1.000 92 T HN 1.474 nan 8.240 nan 0.000 0.550 93 S N 1.296 116.926 115.700 -0.117 0.000 2.419 93 S HA -0.130 4.340 4.470 -0.000 0.000 0.235 93 S C 0.884 175.403 174.600 -0.135 0.000 1.019 93 S CA 0.515 58.661 58.200 -0.090 0.000 0.982 93 S CB -0.569 62.600 63.200 -0.051 0.000 0.789 93 S HN 0.808 nan 8.310 nan 0.000 0.490 97 A N 1.174 124.003 122.820 0.016 0.000 1.940 97 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 97 A C 1.839 179.469 177.584 0.077 0.000 1.176 97 A CA 1.723 53.775 52.037 0.025 0.000 0.631 97 A CB -0.587 18.419 19.000 0.010 0.000 0.814 97 A HN 0.229 nan 8.150 nan 0.000 0.446 98 F N 0.600 120.525 119.950 -0.042 0.000 2.060 98 F HA -0.108 4.420 4.527 0.000 0.000 0.295 98 F C 1.956 177.778 175.800 0.037 0.000 1.120 98 F CA 1.455 59.440 58.000 -0.025 0.000 1.205 98 F CB -0.546 38.410 39.000 -0.073 0.000 0.986 98 F HN 0.165 nan 8.300 nan 0.000 0.470 99 I N 0.575 121.110 120.570 -0.057 0.000 2.236 99 I HA -0.367 3.803 4.170 -0.000 0.000 0.249 99 I C 1.819 177.899 176.117 -0.062 0.000 1.102 99 I CA 1.851 63.150 61.300 -0.001 0.000 1.365 99 I CB -0.632 37.507 38.000 0.231 0.000 1.051 99 I HN 0.142 nan 8.210 nan 0.000 0.420 100 D N -0.006 120.362 120.400 -0.054 0.000 2.263 100 D HA -0.136 4.504 4.640 -0.000 0.000 0.208 100 D C 2.114 178.359 176.300 -0.092 0.000 0.971 100 D CA 1.610 55.573 54.000 -0.062 0.000 0.867 100 D CB -0.180 40.596 40.800 -0.041 0.000 0.929 100 D HN 0.411 nan 8.370 nan 0.000 0.492 101 T N -2.036 112.434 114.554 -0.139 0.000 3.148 101 T HA 0.053 4.402 4.350 -0.000 0.000 0.253 101 T C 1.560 176.168 174.700 -0.152 0.000 1.134 101 T CA 0.108 62.133 62.100 -0.125 0.000 1.051 101 T CB -0.321 68.488 68.868 -0.099 0.000 0.959 101 T HN 0.138 nan 8.240 nan 0.000 0.525 102 L N 0.256 121.366 121.223 -0.189 0.000 2.592 102 L HA 0.382 4.722 4.340 -0.000 0.000 0.227 102 L C 2.710 179.548 176.870 -0.054 0.000 1.127 102 L CA 0.137 54.866 54.840 -0.185 0.000 0.884 102 L CB -0.641 41.232 42.059 -0.310 0.000 1.065 102 L HN 0.396 nan 8.230 nan 0.000 0.457 103 G N 1.023 109.810 108.800 -0.023 0.000 2.503 103 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.221 103 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.221 103 G C 1.528 176.540 174.900 0.187 0.000 1.131 103 G CA 0.970 46.110 45.100 0.067 0.000 0.756 103 G HN 0.476 nan 8.290 nan 0.000 0.572 104 G N 0.759 109.610 108.800 0.085 0.000 2.414 104 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.215 104 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.215 104 G C 1.804 176.739 174.900 0.059 0.000 1.188 104 G CA 0.714 45.858 45.100 0.072 0.000 0.783 104 G HN 0.411 nan 8.290 nan 0.000 0.537 105 L N -1.050 120.184 121.223 0.018 0.000 2.012 105 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 105 L C 2.635 179.498 176.870 -0.011 0.000 1.073 105 L CA 1.700 56.524 54.840 -0.026 0.000 0.748 105 L CB -0.390 41.614 42.059 -0.093 0.000 0.891 105 L HN 0.531 nan 8.230 nan 0.000 0.431 106 W N 0.416 121.622 121.300 -0.157 0.000 2.335 106 W HA -0.242 4.418 4.660 -0.000 0.000 0.311 106 W C 2.684 179.182 176.519 -0.034 0.000 1.213 106 W CA 1.866 59.150 57.345 -0.103 0.000 1.274 106 W CB -0.254 29.174 29.460 -0.053 0.000 1.148 106 W HN -0.072 nan 8.180 nan 0.000 0.498 107 S N -0.089 115.703 115.700 0.153 0.000 2.400 107 S HA -0.174 4.296 4.470 -0.000 0.000 0.232 107 S C 1.423 175.875 174.600 -0.245 0.000 1.025 107 S CA 1.531 59.672 58.200 -0.098 0.000 0.993 107 S CB -0.658 62.664 63.200 0.203 0.000 0.808 107 S HN 0.353 nan 8.310 nan 0.000 0.478 108 S N 0.461 116.069 115.700 -0.152 0.000 2.489 108 S HA 0.475 4.945 4.470 -0.000 0.000 0.237 108 S C 0.911 175.411 174.600 -0.167 0.000 1.220 108 S CA -0.014 58.103 58.200 -0.139 0.000 1.231 108 S CB 0.127 63.286 63.200 -0.070 0.000 0.900 108 S HN 0.485 nan 8.310 nan 0.000 0.492 109 G N 1.572 110.206 108.800 -0.277 0.000 2.471 109 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.301 109 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.301 109 G C 0.681 175.496 174.900 -0.142 0.000 0.902 109 G CA 0.925 45.875 45.100 -0.250 0.000 1.002 109 G HN 0.582 nan 8.290 nan 0.000 0.509 110 K N -0.981 119.347 120.400 -0.121 0.000 2.444 110 K HA 0.424 4.744 4.320 -0.000 0.000 0.193 110 K C 2.031 178.586 176.600 -0.075 0.000 1.024 110 K CA 0.239 56.480 56.287 -0.077 0.000 1.077 110 K CB 0.053 32.517 32.500 -0.059 0.000 0.833 110 K HN 0.487 nan 8.250 nan 0.000 0.517 111 L N -0.465 120.701 121.223 -0.095 0.000 2.638 111 L HA 0.368 4.708 4.340 -0.000 0.000 0.232 111 L C 0.466 177.355 176.870 0.032 0.000 1.099 111 L CA -0.438 54.353 54.840 -0.081 0.000 0.883 111 L CB 0.211 42.108 42.059 -0.270 0.000 1.136 111 L HN -0.001 nan 8.230 nan 0.000 0.492 112 A N 0.704 123.534 122.820 0.017 0.000 2.498 112 A HA 0.087 4.407 4.320 -0.000 0.000 0.239 112 A C 0.824 178.432 177.584 0.040 0.000 1.068 112 A CA 0.189 52.251 52.037 0.042 0.000 0.766 112 A CB -0.104 18.890 19.000 -0.009 0.000 1.003 112 A HN 0.614 nan 8.150 nan 0.000 0.497 113 N N -0.489 118.245 118.700 0.056 0.000 2.753 113 N HA -0.157 4.583 4.740 -0.000 0.000 0.251 113 N C -0.459 175.085 175.510 0.056 0.000 1.097 113 N CA 1.648 54.726 53.050 0.046 0.000 0.786 113 N CB -1.232 37.267 38.487 0.019 0.000 1.137 113 N HN 0.799 nan 8.380 nan 0.000 0.566 114 K N 0.802 121.254 120.400 0.087 0.000 2.185 114 K HA 0.302 4.622 4.320 -0.000 0.000 0.271 114 K C 0.605 177.295 176.600 0.149 0.000 1.013 114 K CA -0.020 56.329 56.287 0.103 0.000 0.943 114 K CB 1.052 33.626 32.500 0.124 0.000 0.998 114 K HN -0.084 nan 8.250 nan 0.000 0.468 115 T N 1.382 116.017 114.554 0.134 0.000 2.899 115 T HA 0.455 4.805 4.350 -0.000 0.000 0.284 115 T C -1.357 173.495 174.700 0.253 0.000 1.004 115 T CA -0.202 61.991 62.100 0.155 0.000 1.043 115 T CB 0.163 69.083 68.868 0.087 0.000 1.013 115 T HN 0.396 nan 8.240 nan 0.000 0.518 116 F N 1.373 121.369 119.950 0.075 0.000 2.622 116 F HA 0.538 5.065 4.527 0.000 0.000 0.318 116 F C -0.877 175.000 175.800 0.128 0.000 1.135 116 F CA -0.435 57.608 58.000 0.071 0.000 1.015 116 F CB 1.473 40.500 39.000 0.046 0.000 1.275 116 F HN 0.562 nan 8.300 nan 0.000 0.457 117 S N 2.935 118.254 115.700 -0.635 0.000 2.618 117 S HA 0.992 5.461 4.470 -0.000 0.000 0.277 117 S C -0.987 173.192 174.600 -0.702 0.000 1.138 117 S CA -0.463 57.538 58.200 -0.331 0.000 0.844 117 S CB 1.778 64.930 63.200 -0.079 0.000 1.127 117 S HN 0.940 nan 8.310 nan 0.000 0.474 121 S N 0.459 116.174 115.700 0.026 0.000 2.579 121 S HA 0.968 5.438 4.470 -0.000 0.000 0.272 121 S C -1.014 173.585 174.600 -0.001 0.000 1.141 121 S CA -0.235 57.971 58.200 0.010 0.000 0.843 121 S CB 1.639 64.840 63.200 0.002 0.000 1.122 121 S HN 1.808 nan 8.310 nan 0.000 0.468 122 A N 0.831 123.645 122.820 -0.009 0.000 2.589 122 A HA 0.623 4.943 4.320 -0.000 0.000 0.296 122 A C 0.388 177.957 177.584 -0.025 0.000 1.062 122 A CA -0.479 51.544 52.037 -0.023 0.000 0.686 122 A CB 1.439 20.432 19.000 -0.013 0.000 1.282 122 A HN 0.868 nan 8.150 nan 0.000 0.404 123 Q N 0.932 120.708 119.800 -0.039 0.000 2.084 123 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 123 Q C 0.015 176.003 176.000 -0.020 0.000 0.978 123 Q CA 1.221 57.004 55.803 -0.034 0.000 0.844 123 Q CB 0.003 28.713 28.738 -0.046 0.000 0.898 123 Q HN 0.770 nan 8.270 nan 0.000 0.426 124 N N -0.066 118.624 118.700 -0.017 0.000 2.492 124 N HA 0.032 4.772 4.740 -0.000 0.000 0.289 124 N C 0.395 175.908 175.510 0.005 0.000 1.133 124 N CA -0.116 52.931 53.050 -0.003 0.000 0.961 124 N CB 2.093 40.580 38.487 -0.001 0.000 1.186 124 N HN -0.040 nan 8.380 nan 0.000 0.493 125 V N 2.540 122.462 119.914 0.012 0.000 2.488 125 V HA -0.079 4.041 4.120 -0.000 0.000 0.246 125 V C 0.979 177.091 176.094 0.030 0.000 1.046 125 V CA 1.615 63.927 62.300 0.020 0.000 1.053 125 V CB -0.313 31.522 31.823 0.021 0.000 0.679 125 V HN 0.600 nan 8.190 nan 0.000 0.458 126 N N -0.009 118.709 118.700 0.030 0.000 2.295 126 N HA 0.171 4.911 4.740 -0.000 0.000 0.221 126 N C 0.994 176.526 175.510 0.035 0.000 1.129 126 N CA 0.433 53.506 53.050 0.038 0.000 0.836 126 N CB 0.392 38.901 38.487 0.037 0.000 1.040 126 N HN 0.471 nan 8.380 nan 0.000 0.494 127 G N -0.014 108.802 108.800 0.027 0.000 3.678 127 G HA2 0.366 4.326 3.960 -0.000 0.000 0.287 127 G HA3 0.366 4.326 3.960 -0.000 0.000 0.287 127 G C 0.880 175.793 174.900 0.021 0.000 1.280 127 G CA -0.107 45.005 45.100 0.020 0.000 1.118 127 G HN 0.262 nan 8.290 nan 0.000 0.563 128 G N -0.354 108.466 108.800 0.033 0.000 2.140 128 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.211 128 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.211 128 G C 0.782 175.704 174.900 0.036 0.000 1.013 128 G CA 0.265 45.385 45.100 0.034 0.000 0.705 128 G HN 0.521 nan 8.290 nan 0.000 0.508 129 Q N -0.781 119.048 119.800 0.048 0.000 2.435 129 Q HA 0.073 4.413 4.340 -0.000 0.000 0.207 129 Q C 2.190 178.249 176.000 0.099 0.000 0.956 129 Q CA 1.393 57.233 55.803 0.062 0.000 0.917 129 Q CB 0.108 28.881 28.738 0.058 0.000 0.997 129 Q HN 0.814 nan 8.270 nan 0.000 0.497 130 E N -0.925 119.335 120.200 0.100 0.000 2.206 130 E HA -0.060 4.290 4.350 -0.000 0.000 0.195 130 E C 2.007 178.579 176.600 -0.045 0.000 0.935 130 E CA 1.211 57.677 56.400 0.110 0.000 0.875 130 E CB 0.268 30.084 29.700 0.193 0.000 0.841 130 E HN 0.327 nan 8.360 nan 0.000 0.477 131 T N -0.618 113.924 114.554 -0.020 0.000 2.821 131 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 131 T C 2.160 176.850 174.700 -0.018 0.000 1.046 131 T CA 1.698 63.775 62.100 -0.038 0.000 1.139 131 T CB -0.598 68.267 68.868 -0.006 0.000 0.871 131 T HN 0.009 nan 8.240 nan 0.000 0.454 132 T N 1.177 115.736 114.554 0.008 0.000 2.821 132 T HA 0.106 4.456 4.350 -0.000 0.000 0.267 132 T C 1.867 176.577 174.700 0.016 0.000 1.046 132 T CA 0.938 63.048 62.100 0.017 0.000 1.139 132 T CB -0.602 68.281 68.868 0.026 0.000 0.871 132 T HN 0.425 nan 8.240 nan 0.000 0.454 133 L N 0.697 121.937 121.223 0.028 0.000 2.093 133 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 133 L C 2.876 179.794 176.870 0.080 0.000 1.085 133 L CA 1.599 56.462 54.840 0.039 0.000 0.755 133 L CB -0.687 41.470 42.059 0.162 0.000 0.904 133 L HN 0.386 nan 8.230 nan 0.000 0.435 134 Q N 0.398 120.214 119.800 0.028 0.000 2.152 134 Q HA -0.244 4.096 4.340 -0.000 0.000 0.206 134 Q C 2.108 178.132 176.000 0.040 0.000 0.985 134 Q CA 2.627 58.440 55.803 0.017 0.000 0.863 134 Q CB -0.072 28.581 28.738 -0.142 0.000 0.904 134 Q HN 0.627 nan 8.270 nan 0.000 0.422 135 T N -1.369 113.184 114.554 -0.001 0.000 2.857 135 T HA -0.059 4.291 4.350 -0.000 0.000 0.266 135 T C 1.907 176.579 174.700 -0.047 0.000 1.048 135 T CA 0.986 63.072 62.100 -0.023 0.000 1.139 135 T CB -0.428 68.428 68.868 -0.020 0.000 0.874 135 T HN 0.303 nan 8.240 nan 0.000 0.455 136 L N -0.615 120.585 121.223 -0.038 0.000 2.127 136 L HA 0.054 4.394 4.340 -0.000 0.000 0.211 136 L C 1.268 178.021 176.870 -0.194 0.000 1.089 136 L CA 0.842 55.653 54.840 -0.048 0.000 0.757 136 L CB -0.721 41.359 42.059 0.035 0.000 0.899 136 L HN 0.232 nan 8.230 nan 0.000 0.434 143 W N 1.829 123.255 121.300 0.210 0.000 2.678 143 W HA 0.346 5.006 4.660 -0.000 0.000 0.256 143 W C 1.450 178.003 176.519 0.057 0.000 1.280 143 W CA 1.341 58.794 57.345 0.181 0.000 1.345 143 W CB -0.490 29.017 29.460 0.078 0.000 1.118 143 W HN 0.414 nan 8.180 nan 0.000 0.629 144 G N 0.736 109.657 108.800 0.201 0.000 2.248 144 G HA2 0.011 3.971 3.960 -0.000 0.000 0.263 144 G HA3 0.011 3.971 3.960 -0.000 0.000 0.263 144 G C 0.148 175.110 174.900 0.104 0.000 1.082 144 G CA -0.101 45.059 45.100 0.100 0.000 0.863 144 G HN 0.472 nan 8.290 nan 0.000 0.495 145 A N -0.264 122.618 122.820 0.103 0.000 2.301 145 A HA 0.770 5.090 4.320 -0.000 0.000 0.312 145 A C 0.613 178.248 177.584 0.085 0.000 1.182 145 A CA -0.281 51.827 52.037 0.119 0.000 0.826 145 A CB 1.378 20.468 19.000 0.150 0.000 1.134 145 A HN 1.279 nan 8.150 nan 0.000 0.501 146 V N 4.097 124.070 119.914 0.099 0.000 2.425 146 V HA 0.046 4.166 4.120 -0.000 0.000 0.276 146 V C 0.193 176.365 176.094 0.130 0.000 1.017 146 V CA 0.487 62.837 62.300 0.084 0.000 1.062 146 V CB -0.357 31.506 31.823 0.067 0.000 0.997 146 V HN 0.629 nan 8.190 nan 0.000 0.476 147 L N 5.690 126.982 121.223 0.115 0.000 2.276 147 L HA 0.454 4.794 4.340 -0.000 0.000 0.286 147 L C 0.649 177.580 176.870 0.101 0.000 1.061 147 L CA -0.191 54.755 54.840 0.177 0.000 0.807 147 L CB 1.301 43.438 42.059 0.129 0.000 1.177 147 L HN 0.761 nan 8.230 nan 0.000 0.429 148 T N -0.024 114.609 114.554 0.131 0.000 3.427 148 T HA 0.370 4.720 4.350 -0.000 0.000 0.306 148 T C -2.287 172.440 174.700 0.045 0.000 1.733 148 T CA -1.711 60.424 62.100 0.059 0.000 1.599 148 T CB 0.244 69.141 68.868 0.049 0.000 0.964 148 T HN 0.235 nan 8.240 nan 0.000 0.701 149 P HA 0.252 nan 4.420 nan 0.000 0.272 149 P C -1.807 175.476 177.300 -0.028 0.000 1.230 149 P CA -1.380 61.715 63.100 -0.008 0.000 0.788 149 P CB 0.800 32.419 31.700 -0.134 0.000 0.949 150 P HA -0.071 nan 4.420 nan 0.000 0.222 150 P C 1.010 178.274 177.300 -0.060 0.000 1.153 150 P CA 1.313 64.403 63.100 -0.018 0.000 0.798 150 P CB -0.303 31.406 31.700 0.015 0.000 0.796 151 G N 0.717 109.408 108.800 -0.181 0.000 2.575 151 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.267 151 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.267 151 G C -0.537 174.092 174.900 -0.450 0.000 1.264 151 G CA 0.088 45.026 45.100 -0.269 0.000 0.935 151 G HN 0.299 nan 8.290 nan 0.000 0.568 152 Y N 1.540 121.760 120.300 -0.133 0.000 2.813 152 Y HA 0.424 4.974 4.550 -0.000 0.000 0.378 152 Y C 2.044 177.934 175.900 -0.015 0.000 1.023 152 Y CA 0.426 58.400 58.100 -0.210 0.000 1.567 152 Y CB 0.438 38.760 38.460 -0.230 0.000 1.492 152 Y HN 0.675 nan 8.280 nan 0.000 0.533 153 T N -3.545 111.066 114.554 0.095 0.000 3.219 153 T HA 0.121 4.471 4.350 -0.000 0.000 0.249 153 T C -0.136 174.597 174.700 0.056 0.000 1.099 153 T CA 0.109 62.293 62.100 0.140 0.000 0.988 153 T CB -0.078 68.914 68.868 0.207 0.000 0.999 153 T HN 0.295 nan 8.240 nan 0.000 0.550 154 D N -0.318 120.064 120.400 -0.031 0.000 2.747 154 D HA 0.084 4.724 4.640 -0.000 0.000 0.218 154 D C 0.544 176.878 176.300 0.056 0.000 1.230 154 D CA -0.595 53.337 54.000 -0.113 0.000 0.774 154 D CB 1.081 41.548 40.800 -0.555 0.000 1.667 154 D HN 0.034 nan 8.370 nan 0.000 0.499 155 E N 1.608 121.897 120.200 0.148 0.000 2.245 155 E HA -0.332 4.018 4.350 -0.000 0.000 0.217 155 E C 1.771 178.489 176.600 0.197 0.000 1.069 155 E CA 2.839 59.369 56.400 0.216 0.000 0.877 155 E CB 0.018 29.754 29.700 0.060 0.000 0.757 155 E HN 0.412 nan 8.360 nan 0.000 0.464 156 V N -1.202 118.734 119.914 0.037 0.000 2.490 156 V HA -0.228 3.892 4.120 -0.000 0.000 0.250 156 V C 2.217 178.320 176.094 0.014 0.000 1.061 156 V CA 1.911 64.218 62.300 0.011 0.000 1.064 156 V CB -0.636 31.165 31.823 -0.037 0.000 0.670 156 V HN 0.256 nan 8.190 nan 0.000 0.461 157 I N -0.714 119.833 120.570 -0.039 0.000 2.394 157 I HA -0.102 4.068 4.170 -0.000 0.000 0.251 157 I C 2.392 178.449 176.117 -0.099 0.000 1.136 157 I CA 1.695 62.921 61.300 -0.123 0.000 1.425 157 I CB -0.411 37.425 38.000 -0.272 0.000 1.079 157 I HN 0.222 nan 8.210 nan 0.000 0.425 158 F N 1.091 121.091 119.950 0.083 0.000 2.113 158 F HA -0.147 4.379 4.527 -0.001 0.000 0.297 158 F C 2.414 178.238 175.800 0.039 0.000 1.103 158 F CA 1.368 59.418 58.000 0.083 0.000 1.248 158 F CB -0.535 38.489 39.000 0.039 0.000 0.999 158 F HN -0.157 nan 8.300 nan 0.000 0.475 159 K N -0.156 120.372 120.400 0.213 0.000 2.211 159 K HA -0.093 4.227 4.320 -0.000 0.000 0.203 159 K C 1.879 178.520 176.600 0.069 0.000 1.050 159 K CA 1.451 57.807 56.287 0.114 0.000 0.945 159 K CB -0.257 32.291 32.500 0.080 0.000 0.732 159 K HN 0.269 nan 8.250 nan 0.000 0.451 160 S N -1.643 114.088 115.700 0.052 0.000 2.556 160 S HA 0.228 4.698 4.470 -0.000 0.000 0.216 160 S C 1.144 175.756 174.600 0.020 0.000 0.970 160 S CA 0.257 58.472 58.200 0.025 0.000 0.912 160 S CB 0.996 64.201 63.200 0.009 0.000 0.790 160 S HN 0.367 nan 8.310 nan 0.000 0.504 161 G N 0.270 109.090 108.800 0.032 0.000 3.505 161 G HA2 0.257 4.217 3.960 -0.000 0.000 0.210 161 G HA3 0.257 4.217 3.960 -0.000 0.000 0.210 161 G C 0.827 175.749 174.900 0.036 0.000 1.047 161 G CA 0.113 45.231 45.100 0.030 0.000 0.884 161 G HN 1.631 nan 8.290 nan 0.000 0.434 162 G N 0.158 108.957 108.800 -0.003 0.000 2.204 162 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.244 162 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.244 162 G C -0.240 174.589 174.900 -0.118 0.000 1.062 162 G CA 0.601 45.708 45.100 0.011 0.000 0.798 162 G HN 1.151 nan 8.290 nan 0.000 0.496 163 N N 0.775 119.352 118.700 -0.206 0.000 2.469 163 N HA 0.402 5.142 4.740 -0.000 0.000 0.239 163 N C -0.712 174.524 175.510 -0.457 0.000 1.053 163 N CA -1.955 50.943 53.050 -0.254 0.000 0.937 163 N CB 1.578 40.022 38.487 -0.071 0.000 1.163 163 N HN 0.161 nan 8.380 nan 0.000 0.509 164 P HA -0.005 nan 4.420 nan 0.000 0.245 164 P C 0.598 177.631 177.300 -0.446 0.000 1.206 164 P CA 0.695 63.305 63.100 -0.817 0.000 0.781 164 P CB 0.131 31.170 31.700 -1.103 0.000 0.994 165 Y N 0.485 120.702 120.300 -0.139 0.000 2.286 165 Y HA 0.262 4.812 4.550 -0.000 0.000 0.293 165 Y C 1.705 177.675 175.900 0.116 0.000 1.124 165 Y CA 0.484 58.573 58.100 -0.018 0.000 1.178 165 Y CB -0.091 38.410 38.460 0.068 0.000 1.010 165 Y HN 0.026 nan 8.280 nan 0.000 0.536 166 G N -1.119 107.800 108.800 0.198 0.000 2.328 166 G HA2 0.476 4.436 3.960 -0.000 0.000 0.295 166 G HA3 0.476 4.436 3.960 -0.000 0.000 0.295 166 G C -1.749 173.193 174.900 0.070 0.000 1.413 166 G CA -0.649 44.540 45.100 0.148 0.000 0.817 166 G HN 0.195 nan 8.290 nan 0.000 0.546 167 A N 0.029 122.876 122.820 0.044 0.000 2.520 167 A HA 0.633 4.953 4.320 -0.000 0.000 0.245 167 A C 0.887 178.491 177.584 0.033 0.000 1.072 167 A CA 0.944 52.995 52.037 0.023 0.000 0.761 167 A CB -0.006 19.002 19.000 0.014 0.000 1.004 167 A HN 2.248 nan 8.150 nan 0.000 0.499 168 S N 1.517 117.233 115.700 0.026 0.000 2.548 168 S HA 0.751 5.221 4.470 -0.000 0.000 0.286 168 S C -0.952 173.658 174.600 0.017 0.000 1.098 168 S CA -0.600 57.619 58.200 0.031 0.000 0.930 168 S CB 1.708 64.937 63.200 0.048 0.000 1.070 168 S HN 0.989 nan 8.310 nan 0.000 0.480 169 V N 2.206 122.128 119.914 0.013 0.000 2.709 169 V HA 0.494 4.614 4.120 -0.000 0.000 0.308 169 V C -0.270 175.825 176.094 0.002 0.000 1.062 169 V CA -0.713 61.589 62.300 0.003 0.000 0.901 169 V CB 2.329 34.148 31.823 -0.006 0.000 1.003 169 V HN 1.028 nan 8.190 nan 0.000 0.425 170 T N 4.117 118.671 114.554 0.000 0.000 2.782 170 T HA 0.406 4.756 4.350 -0.000 0.000 0.298 170 T C 0.425 175.120 174.700 -0.009 0.000 0.944 170 T CA -0.015 62.084 62.100 -0.002 0.000 1.001 170 T CB 0.670 69.539 68.868 0.002 0.000 0.932 170 T HN 0.893 nan 8.240 nan 0.000 0.524 171 A N 4.276 127.087 122.820 -0.015 0.000 2.475 171 A HA 0.301 4.621 4.320 -0.000 0.000 0.293 171 A C 1.136 178.708 177.584 -0.021 0.000 1.252 171 A CA -0.676 51.348 52.037 -0.021 0.000 0.920 171 A CB -0.286 18.696 19.000 -0.029 0.000 1.125 171 A HN 0.810 nan 8.150 nan 0.000 0.528 172 N N 2.033 120.723 118.700 -0.017 0.000 2.194 172 N HA 0.277 5.017 4.740 -0.000 0.000 0.231 172 N C 0.861 176.363 175.510 -0.013 0.000 1.247 172 N CA 0.679 53.721 53.050 -0.014 0.000 0.884 172 N CB 0.364 38.846 38.487 -0.009 0.000 1.146 172 N HN 1.104 nan 8.380 nan 0.000 0.516 173 G N -0.067 108.724 108.800 -0.015 0.000 2.358 173 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.224 173 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.224 173 G C -0.055 174.838 174.900 -0.012 0.000 1.073 173 G CA 0.098 45.191 45.100 -0.012 0.000 0.635 173 G HN 0.408 nan 8.290 nan 0.000 0.509 174 Q N 1.869 121.662 119.800 -0.012 0.000 2.524 174 Q HA 0.437 4.777 4.340 -0.000 0.000 0.246 174 Q C -1.924 174.066 176.000 -0.018 0.000 1.063 174 Q CA -1.108 54.688 55.803 -0.012 0.000 0.945 174 Q CB -0.618 28.114 28.738 -0.010 0.000 1.292 174 Q HN 0.399 nan 8.270 nan 0.000 0.518 175 P HA -0.026 nan 4.420 nan 0.000 0.267 175 P C -0.472 176.810 177.300 -0.029 0.000 1.200 175 P CA -0.515 62.568 63.100 -0.027 0.000 0.772 175 P CB 0.327 32.012 31.700 -0.025 0.000 0.855 176 L N 3.557 124.756 121.223 -0.039 0.000 2.654 176 L HA -0.023 4.317 4.340 -0.000 0.000 0.271 176 L C -0.034 176.818 176.870 -0.029 0.000 1.169 176 L CA 0.623 55.440 54.840 -0.039 0.000 0.947 176 L CB -1.073 40.952 42.059 -0.056 0.000 1.232 176 L HN 0.242 nan 8.230 nan 0.000 0.486 177 L N 4.700 125.911 121.223 -0.020 0.000 2.482 177 L HA -0.025 4.315 4.340 -0.000 0.000 0.273 177 L C 1.574 178.437 176.870 -0.012 0.000 1.228 177 L CA 0.186 55.018 54.840 -0.013 0.000 0.827 177 L CB 0.133 42.188 42.059 -0.007 0.000 1.099 177 L HN 0.650 nan 8.230 nan 0.000 0.494 178 E N 0.609 120.804 120.200 -0.009 0.000 2.153 178 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 178 E C 1.443 178.042 176.600 -0.002 0.000 0.988 178 E CA 0.955 57.351 56.400 -0.007 0.000 0.811 178 E CB 0.126 29.824 29.700 -0.005 0.000 0.746 178 E HN 0.538 nan 8.360 nan 0.000 0.466 179 N N 0.829 119.531 118.700 0.003 0.000 2.300 179 N HA -0.107 4.633 4.740 -0.000 0.000 0.179 179 N C 1.147 176.661 175.510 0.006 0.000 1.016 179 N CA 0.800 53.855 53.050 0.008 0.000 0.876 179 N CB -0.094 38.402 38.487 0.016 0.000 0.979 179 N HN 0.146 nan 8.380 nan 0.000 0.432 180 D N 1.002 121.403 120.400 0.000 0.000 2.104 180 D HA -0.113 4.527 4.640 -0.000 0.000 0.194 180 D C 1.971 178.268 176.300 -0.005 0.000 0.994 180 D CA 0.977 54.975 54.000 -0.003 0.000 0.830 180 D CB -0.102 40.693 40.800 -0.010 0.000 0.959 180 D HN 0.277 nan 8.370 nan 0.000 0.452 181 R N 0.620 121.114 120.500 -0.010 0.000 2.092 181 R HA 0.017 4.357 4.340 -0.000 0.000 0.231 181 R C 2.349 178.651 176.300 0.004 0.000 1.119 181 R CA 1.007 57.099 56.100 -0.013 0.000 0.970 181 R CB -0.253 30.034 30.300 -0.023 0.000 0.864 181 R HN 0.089 nan 8.270 nan 0.000 0.440 182 A N 0.697 123.523 122.820 0.010 0.000 1.917 182 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 182 A C 2.217 179.830 177.584 0.048 0.000 1.182 182 A CA 2.018 54.069 52.037 0.024 0.000 0.633 182 A CB -0.515 18.495 19.000 0.017 0.000 0.819 182 A HN 0.237 nan 8.150 nan 0.000 0.448 183 S N -0.466 115.255 115.700 0.035 0.000 2.357 183 S HA -0.062 4.408 4.470 -0.000 0.000 0.221 183 S C 1.828 176.466 174.600 0.064 0.000 1.031 183 S CA 1.258 59.490 58.200 0.053 0.000 0.982 183 S CB -0.488 62.721 63.200 0.016 0.000 0.853 183 S HN 0.517 nan 8.310 nan 0.000 0.458 184 I N 1.465 122.051 120.570 0.027 0.000 2.151 184 I HA -0.291 3.879 4.170 -0.000 0.000 0.243 184 I C 2.737 178.864 176.117 0.016 0.000 1.080 184 I CA 1.399 62.706 61.300 0.011 0.000 1.339 184 I CB -0.310 37.681 38.000 -0.013 0.000 1.039 184 I HN 0.200 nan 8.210 nan 0.000 0.409 185 R N -0.557 119.959 120.500 0.026 0.000 2.080 185 R HA -0.262 4.077 4.340 -0.000 0.000 0.236 185 R C 2.411 178.737 176.300 0.043 0.000 1.137 185 R CA 2.176 58.293 56.100 0.028 0.000 0.943 185 R CB -0.737 29.584 30.300 0.035 0.000 0.846 185 R HN 0.444 nan 8.270 nan 0.000 0.431 186 H N 0.828 119.894 119.070 -0.007 0.000 2.267 186 H HA -0.193 4.363 4.556 -0.000 0.000 0.297 186 H C 2.222 177.546 175.328 -0.006 0.000 1.080 186 H CA 2.393 58.438 56.048 -0.004 0.000 1.278 186 H CB -0.278 29.482 29.762 -0.004 0.000 1.365 186 H HN 0.215 nan 8.280 nan 0.000 0.489 187 Q N -0.114 119.643 119.800 -0.071 0.000 2.096 187 Q HA -0.182 4.158 4.340 -0.000 0.000 0.208 187 Q C 2.224 178.147 176.000 -0.129 0.000 0.993 187 Q CA 2.613 58.350 55.803 -0.109 0.000 0.862 187 Q CB -0.197 28.537 28.738 -0.007 0.000 0.915 187 Q HN 0.432 nan 8.270 nan 0.000 0.416 188 V N 0.604 120.469 119.914 -0.082 0.000 2.255 188 V HA -0.240 3.880 4.120 -0.000 0.000 0.243 188 V C 2.521 178.570 176.094 -0.074 0.000 1.038 188 V CA 2.042 64.307 62.300 -0.057 0.000 1.008 188 V CB -0.840 30.967 31.823 -0.026 0.000 0.645 188 V HN 0.457 nan 8.190 nan 0.000 0.449 189 R N 0.507 120.957 120.500 -0.082 0.000 2.133 189 R HA -0.299 4.041 4.340 -0.000 0.000 0.245 189 R C 2.464 178.694 176.300 -0.116 0.000 1.137 189 R CA 2.640 58.692 56.100 -0.079 0.000 0.947 189 R CB -0.473 29.791 30.300 -0.060 0.000 0.865 189 R HN 0.457 nan 8.270 nan 0.000 0.437 190 R N 0.148 120.509 120.500 -0.232 0.000 2.081 190 R HA -0.206 4.134 4.340 -0.000 0.000 0.235 190 R C 2.417 178.651 176.300 -0.111 0.000 1.131 190 R CA 2.129 58.099 56.100 -0.217 0.000 0.960 190 R CB -0.257 29.814 30.300 -0.382 0.000 0.856 190 R HN 0.489 nan 8.270 nan 0.000 0.436 191 Q N -0.057 119.688 119.800 -0.093 0.000 2.079 191 Q HA -0.102 4.238 4.340 -0.000 0.000 0.200 191 Q C 1.972 177.957 176.000 -0.026 0.000 0.974 191 Q CA 1.624 57.402 55.803 -0.042 0.000 0.840 191 Q CB 0.194 28.915 28.738 -0.029 0.000 0.898 191 Q HN 0.284 nan 8.270 nan 0.000 0.430 192 V N 1.162 121.059 119.914 -0.029 0.000 2.295 192 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 192 V C 1.948 178.032 176.094 -0.017 0.000 1.049 192 V CA 2.194 64.484 62.300 -0.016 0.000 1.024 192 V CB -0.569 31.247 31.823 -0.011 0.000 0.648 192 V HN 0.410 nan 8.190 nan 0.000 0.447 193 E N 0.048 120.234 120.200 -0.023 0.000 2.058 193 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 193 E C 2.220 178.813 176.600 -0.012 0.000 0.997 193 E CA 1.479 57.869 56.400 -0.016 0.000 0.801 193 E CB -0.262 29.427 29.700 -0.019 0.000 0.746 193 E HN 0.480 nan 8.360 nan 0.000 0.450 194 L N 0.624 121.839 121.223 -0.014 0.000 2.083 194 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 194 L C 2.482 179.351 176.870 -0.002 0.000 1.083 194 L CA 1.226 56.063 54.840 -0.005 0.000 0.752 194 L CB -0.427 41.630 42.059 -0.003 0.000 0.899 194 L HN 0.215 nan 8.230 nan 0.000 0.433 195 T N -0.471 114.081 114.554 -0.003 0.000 2.777 195 T HA -0.112 4.238 4.350 -0.000 0.000 0.266 195 T C 2.046 176.739 174.700 -0.012 0.000 1.040 195 T CA 1.055 63.153 62.100 -0.004 0.000 1.141 195 T CB -0.288 68.575 68.868 -0.007 0.000 0.868 195 T HN 0.416 nan 8.240 nan 0.000 0.444 196 A N 2.307 125.118 122.820 -0.014 0.000 1.883 196 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 196 A C 2.290 179.868 177.584 -0.010 0.000 1.186 196 A CA 1.709 53.737 52.037 -0.014 0.000 0.624 196 A CB -0.539 18.454 19.000 -0.012 0.000 0.822 196 A HN 0.465 nan 8.150 nan 0.000 0.444 197 K N -0.540 119.857 120.400 -0.006 0.000 2.063 197 K HA -0.100 4.220 4.320 -0.000 0.000 0.208 197 K C 1.933 178.531 176.600 -0.004 0.000 1.048 197 K CA 1.411 57.696 56.287 -0.003 0.000 0.928 197 K CB -0.441 32.059 32.500 -0.000 0.000 0.713 197 K HN 0.477 nan 8.250 nan 0.000 0.442 198 L N 0.840 122.061 121.223 -0.003 0.000 2.012 198 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 198 L C 2.344 179.209 176.870 -0.008 0.000 1.073 198 L CA 1.324 56.162 54.840 -0.003 0.000 0.748 198 L CB -0.356 41.703 42.059 0.001 0.000 0.891 198 L HN 0.189 nan 8.230 nan 0.000 0.431 199 L N -1.071 120.144 121.223 -0.014 0.000 2.156 199 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 199 L C 2.400 179.260 176.870 -0.016 0.000 1.095 199 L CA 0.916 55.744 54.840 -0.020 0.000 0.770 199 L CB -0.496 41.544 42.059 -0.031 0.000 0.914 199 L HN 0.255 nan 8.230 nan 0.000 0.439 200 E N 0.484 120.676 120.200 -0.013 0.000 2.110 200 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 200 E C 2.081 178.676 176.600 -0.007 0.000 0.988 200 E CA 1.009 57.404 56.400 -0.009 0.000 0.804 200 E CB -0.260 29.436 29.700 -0.007 0.000 0.745 200 E HN 0.529 nan 8.360 nan 0.000 0.458 201 G N 0.218 109.014 108.800 -0.006 0.000 2.776 201 G HA2 0.006 3.966 3.960 -0.000 0.000 0.209 201 G HA3 0.006 3.966 3.960 -0.000 0.000 0.209 201 G C 0.739 175.635 174.900 -0.006 0.000 1.145 201 G CA 0.497 45.594 45.100 -0.005 0.000 0.791 201 G HN 0.290 nan 8.290 nan 0.000 0.530 202 G N -0.214 108.581 108.800 -0.008 0.000 5.252 202 G HA2 0.392 4.352 3.960 -0.000 0.000 0.214 202 G HA3 0.392 4.352 3.960 -0.000 0.000 0.214 202 G C 0.243 175.137 174.900 -0.010 0.000 0.817 202 G CA -0.082 45.013 45.100 -0.009 0.000 0.715 202 G HN 0.198 nan 8.290 nan 0.000 0.480 203 S N 0.000 115.694 115.700 -0.010 0.000 2.498 203 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 203 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 203 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 203 S HN 0.000 nan 8.310 nan 0.000 0.517