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 3ojd_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQTPAS LSASVGESVT ITcKASGNHX NYLAWYQQKG GKSPQLLVFN DATA SEQUENCE ASTLADGVPS RFSGSGSGTQ YSLKINSLQP EDFGSYYcQH FWSTPFTFGT DATA SEQUENCE GTNLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQGGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE TTSPIVKSFN RNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.342 176.300 0.070 0.000 2.045 1 D CA 0.000 54.046 54.000 0.076 0.000 0.868 1 D CB 0.000 40.837 40.800 0.061 0.000 0.688 2 I N 1.282 121.909 120.570 0.093 0.000 2.378 2 I HA 0.458 4.331 4.170 -0.495 0.000 0.291 2 I C -0.314 175.836 176.117 0.056 0.000 0.992 2 I CA -0.978 60.306 61.300 -0.026 0.000 1.154 2 I CB 1.766 39.584 38.000 -0.303 0.000 1.315 2 I HN 0.032 nan 8.210 nan 0.000 0.448 3 V N 6.534 126.466 119.914 0.030 0.000 2.630 3 V HA 0.460 4.283 4.120 -0.495 0.000 0.305 3 V C 0.136 176.262 176.094 0.053 0.000 1.046 3 V CA -0.741 61.605 62.300 0.076 0.000 0.934 3 V CB 1.855 33.717 31.823 0.065 0.000 1.003 3 V HN 0.555 nan 8.190 nan 0.000 0.451 4 M N 2.600 122.256 119.600 0.094 0.000 2.268 4 M HA 0.403 4.586 4.480 -0.495 0.000 0.344 4 M C -0.214 176.138 176.300 0.086 0.000 1.106 4 M CA -0.248 55.096 55.300 0.073 0.000 1.010 4 M CB 1.084 33.730 32.600 0.076 0.000 1.649 4 M HN 0.567 nan 8.290 nan 0.000 0.443 5 T N 3.190 117.790 114.554 0.077 0.000 2.801 5 T HA 0.372 4.425 4.350 -0.495 0.000 0.306 5 T C -0.046 174.720 174.700 0.110 0.000 1.020 5 T CA -0.432 61.720 62.100 0.087 0.000 0.948 5 T CB 0.913 69.822 68.868 0.068 0.000 0.962 5 T HN 0.547 nan 8.240 nan 0.000 0.465 6 Q N 2.255 122.132 119.800 0.129 0.000 2.230 6 Q HA 0.591 4.634 4.340 -0.495 0.000 0.253 6 Q C -0.886 175.198 176.000 0.140 0.000 0.919 6 Q CA -0.398 55.505 55.803 0.166 0.000 0.908 6 Q CB 0.937 29.791 28.738 0.194 0.000 1.245 6 Q HN 0.565 nan 8.270 nan 0.000 0.437 7 T N 4.855 119.499 114.554 0.150 0.000 2.956 7 T HA 0.500 4.553 4.350 -0.495 0.000 0.312 7 T C -2.684 172.074 174.700 0.097 0.000 1.151 7 T CA -0.984 61.179 62.100 0.105 0.000 1.024 7 T CB 1.886 70.803 68.868 0.083 0.000 1.140 7 T HN 0.517 nan 8.240 nan 0.000 0.473 8 P HA 0.518 nan 4.420 nan 0.000 0.287 8 P C 0.423 177.760 177.300 0.062 0.000 1.296 8 P CA -0.554 62.580 63.100 0.056 0.000 0.811 8 P CB 1.030 32.752 31.700 0.037 0.000 1.211 9 A N 0.550 123.401 122.820 0.052 0.000 1.930 9 A HA 0.041 4.064 4.320 -0.495 0.000 0.217 9 A C 1.110 178.724 177.584 0.049 0.000 1.175 9 A CA 1.797 53.864 52.037 0.050 0.000 0.627 9 A CB -1.034 17.991 19.000 0.042 0.000 0.815 9 A HN 0.728 nan 8.150 nan 0.000 0.443 10 S N -2.369 113.359 115.700 0.047 0.000 2.588 10 S HA 0.791 4.964 4.470 -0.495 0.000 0.275 10 S C -1.055 173.576 174.600 0.052 0.000 1.130 10 S CA -0.788 57.446 58.200 0.056 0.000 0.855 10 S CB 1.466 64.696 63.200 0.051 0.000 1.116 10 S HN 0.262 nan 8.310 nan 0.000 0.472 11 L N 0.914 122.177 121.223 0.065 0.000 2.424 11 L HA 0.812 4.855 4.340 -0.495 0.000 0.258 11 L C -0.789 176.129 176.870 0.080 0.000 0.995 11 L CA -0.599 54.272 54.840 0.052 0.000 0.821 11 L CB 2.499 44.573 42.059 0.024 0.000 1.383 11 L HN 0.837 nan 8.230 nan 0.000 0.410 12 S N 1.173 116.916 115.700 0.072 0.000 2.775 12 S HA 0.860 5.034 4.470 -0.495 0.000 0.277 12 S C -1.244 173.399 174.600 0.072 0.000 1.156 12 S CA -0.228 58.034 58.200 0.103 0.000 1.081 12 S CB 1.235 64.513 63.200 0.130 0.000 1.054 12 S HN 0.751 nan 8.310 nan 0.000 0.482 13 A N 3.273 126.128 122.820 0.057 0.000 2.498 13 A HA 0.877 4.900 4.320 -0.495 0.000 0.298 13 A C -0.199 177.391 177.584 0.010 0.000 1.075 13 A CA -0.678 51.372 52.037 0.022 0.000 0.714 13 A CB 1.705 20.701 19.000 -0.008 0.000 1.299 13 A HN 0.669 nan 8.150 nan 0.000 0.407 14 S N -0.263 115.431 115.700 -0.009 0.000 2.617 14 S HA 0.436 4.609 4.470 -0.495 0.000 0.269 14 S C 0.391 174.973 174.600 -0.030 0.000 1.292 14 S CA -0.560 57.623 58.200 -0.028 0.000 1.010 14 S CB 1.149 64.330 63.200 -0.031 0.000 0.944 14 S HN 0.679 nan 8.310 nan 0.000 0.536 15 V N 2.021 121.915 119.914 -0.033 0.000 2.694 15 V HA 0.310 4.133 4.120 -0.495 0.000 0.306 15 V C 1.584 177.657 176.094 -0.035 0.000 1.054 15 V CA 1.610 63.892 62.300 -0.029 0.000 1.161 15 V CB -0.096 31.712 31.823 -0.026 0.000 0.916 15 V HN 1.275 nan 8.190 nan 0.000 0.490 16 G N 3.180 111.955 108.800 -0.042 0.000 2.253 16 G HA2 -0.215 3.448 3.960 -0.495 0.000 0.251 16 G HA3 -0.215 3.448 3.960 -0.495 0.000 0.251 16 G C 0.148 175.016 174.900 -0.054 0.000 0.998 16 G CA 0.317 45.389 45.100 -0.046 0.000 0.621 16 G HN 0.679 nan 8.290 nan 0.000 0.524 17 E N 0.394 120.562 120.200 -0.054 0.000 2.312 17 E HA 0.551 4.604 4.350 -0.495 0.000 0.259 17 E C 0.062 176.613 176.600 -0.082 0.000 1.122 17 E CA 0.185 56.551 56.400 -0.057 0.000 0.922 17 E CB 1.400 31.074 29.700 -0.043 0.000 1.109 17 E HN 0.221 nan 8.360 nan 0.000 0.442 18 S N 0.429 116.079 115.700 -0.084 0.000 2.578 18 S HA 0.605 4.778 4.470 -0.495 0.000 0.301 18 S C -0.828 173.706 174.600 -0.110 0.000 1.091 18 S CA -0.677 57.456 58.200 -0.111 0.000 1.032 18 S CB 1.103 64.241 63.200 -0.103 0.000 1.064 18 S HN 0.386 nan 8.310 nan 0.000 0.508 19 V N 0.812 120.639 119.914 -0.146 0.000 3.049 19 V HA 0.863 4.686 4.120 -0.495 0.000 0.309 19 V C -0.817 175.174 176.094 -0.172 0.000 1.148 19 V CA -0.642 61.574 62.300 -0.140 0.000 0.990 19 V CB 1.477 33.213 31.823 -0.146 0.000 1.039 19 V HN 0.813 nan 8.190 nan 0.000 0.430 20 T N 3.991 118.459 114.554 -0.143 0.000 2.881 20 T HA 0.734 4.787 4.350 -0.495 0.000 0.290 20 T C -0.571 174.044 174.700 -0.141 0.000 1.000 20 T CA -0.183 61.822 62.100 -0.158 0.000 0.978 20 T CB 1.415 70.217 68.868 -0.109 0.000 0.997 20 T HN 0.709 nan 8.240 nan 0.000 0.443 21 I N 2.274 122.722 120.570 -0.204 0.000 2.441 21 I HA 0.441 4.314 4.170 -0.495 0.000 0.295 21 I C 0.209 176.321 176.117 -0.007 0.000 0.994 21 I CA -0.623 60.606 61.300 -0.117 0.000 1.144 21 I CB 2.081 39.970 38.000 -0.185 0.000 1.314 21 I HN 0.504 nan 8.210 nan 0.000 0.445 22 T N 4.167 118.815 114.554 0.156 0.000 2.918 22 T HA 0.434 4.487 4.350 -0.495 0.000 0.286 22 T C -1.118 173.817 174.700 0.391 0.000 1.026 22 T CA -0.461 61.793 62.100 0.257 0.000 1.031 22 T CB 1.681 70.633 68.868 0.139 0.000 1.046 22 T HN 0.685 nan 8.240 nan 0.000 0.479 23 c N 3.442 122.284 118.600 0.404 0.000 2.607 23 c HA 0.682 4.955 4.570 -0.495 0.000 0.350 23 c C -0.977 173.246 174.090 0.222 0.000 1.101 23 c CA -0.846 55.648 56.329 0.275 0.000 1.282 23 c CB 0.119 42.719 42.510 0.150 0.000 1.825 23 c HN 0.989 nan 8.230 nan 0.000 0.460 24 K N 4.273 124.758 120.400 0.143 0.000 2.292 24 K HA 0.784 4.807 4.320 -0.495 0.000 0.257 24 K C -0.158 176.482 176.600 0.067 0.000 0.940 24 K CA -0.188 56.168 56.287 0.114 0.000 0.811 24 K CB 1.714 34.257 32.500 0.071 0.000 1.120 24 K HN 0.897 nan 8.250 nan 0.000 0.428 25 A N 1.772 124.625 122.820 0.054 0.000 2.316 25 A HA 0.208 4.231 4.320 -0.495 0.000 0.284 25 A C 0.868 178.426 177.584 -0.044 0.000 1.115 25 A CA -0.239 51.778 52.037 -0.033 0.000 0.812 25 A CB 0.754 19.693 19.000 -0.102 0.000 1.064 25 A HN 0.896 nan 8.150 nan 0.000 0.489 26 S N 1.113 116.778 115.700 -0.058 0.000 2.555 26 S HA 0.330 4.503 4.470 -0.495 0.000 0.230 26 S C 0.779 175.342 174.600 -0.062 0.000 0.978 26 S CA 0.514 58.689 58.200 -0.042 0.000 0.934 26 S CB -0.321 62.865 63.200 -0.022 0.000 0.766 26 S HN 1.704 nan 8.310 nan 0.000 0.533 27 G N 0.529 109.265 108.800 -0.106 0.000 2.704 27 G HA2 0.452 4.115 3.960 -0.495 0.000 0.293 27 G HA3 0.452 4.115 3.960 -0.495 0.000 0.293 27 G C -1.139 173.637 174.900 -0.206 0.000 1.421 27 G CA -0.866 44.160 45.100 -0.124 0.000 0.870 27 G HN 0.111 nan 8.290 nan 0.000 0.492 28 N N 0.117 118.651 118.700 -0.276 0.000 2.231 28 N HA 0.231 4.674 4.740 -0.495 0.000 0.223 28 N C -0.063 175.021 175.510 -0.710 0.000 1.329 28 N CA 0.517 53.266 53.050 -0.501 0.000 0.889 28 N CB 0.071 38.163 38.487 -0.658 0.000 1.125 28 N HN 0.663 nan 8.380 nan 0.000 0.447 32 Y N 2.320 122.607 120.300 -0.022 0.000 2.623 32 Y HA 0.411 4.665 4.550 -0.493 0.000 0.341 32 Y C -0.247 175.223 175.900 -0.717 0.000 1.292 32 Y CA -0.089 57.987 58.100 -0.040 0.000 1.840 32 Y CB 0.141 38.767 38.460 0.276 0.000 1.865 32 Y HN 0.142 nan 8.280 nan 0.000 0.440 33 L N 1.335 122.231 121.223 -0.545 0.000 2.434 33 L HA 0.975 5.018 4.340 -0.495 0.000 0.260 33 L C -1.356 175.362 176.870 -0.253 0.000 0.983 33 L CA -0.601 53.769 54.840 -0.783 0.000 0.820 33 L CB 1.796 43.331 42.059 -0.874 0.000 1.361 33 L HN 0.249 nan 8.230 nan 0.000 0.410 34 A N 2.442 125.155 122.820 -0.179 0.000 2.515 34 A HA 0.823 4.846 4.320 -0.495 0.000 0.296 34 A C -2.350 175.051 177.584 -0.305 0.000 1.094 34 A CA -0.462 51.573 52.037 -0.004 0.000 0.718 34 A CB 1.123 20.237 19.000 0.191 0.000 1.307 34 A HN 0.709 nan 8.150 nan 0.000 0.408 35 W N -0.165 121.040 121.300 -0.159 0.000 2.702 35 W HA 0.689 5.097 4.660 -0.420 0.000 0.331 35 W C -1.174 175.212 176.519 -0.222 0.000 1.049 35 W CA 0.028 57.348 57.345 -0.041 0.000 1.230 35 W CB 1.565 31.081 29.460 0.094 0.000 1.408 35 W HN 0.621 nan 8.180 nan 0.000 0.492 36 Y N 0.906 121.502 120.300 0.492 0.000 2.562 36 Y HA 0.439 4.695 4.550 -0.490 0.000 0.343 36 Y C -0.078 175.959 175.900 0.228 0.000 1.025 36 Y CA -1.395 56.891 58.100 0.310 0.000 1.082 36 Y CB 2.102 40.729 38.460 0.280 0.000 1.264 36 Y HN 0.317 nan 8.280 nan 0.000 0.478 37 Q N 2.226 122.125 119.800 0.165 0.000 2.337 37 Q HA 0.449 4.492 4.340 -0.495 0.000 0.266 37 Q C -1.663 174.279 176.000 -0.097 0.000 1.023 37 Q CA -0.874 54.789 55.803 -0.233 0.000 0.829 37 Q CB 2.206 30.720 28.738 -0.374 0.000 1.306 37 Q HN 0.803 nan 8.270 nan 0.000 0.449 38 Q N 3.051 122.768 119.800 -0.138 0.000 2.285 38 Q HA 0.381 4.424 4.340 -0.495 0.000 0.269 38 Q C -1.657 174.304 176.000 -0.065 0.000 1.030 38 Q CA -0.735 55.047 55.803 -0.035 0.000 0.788 38 Q CB 1.743 30.533 28.738 0.087 0.000 1.266 38 Q HN 0.425 nan 8.270 nan 0.000 0.438 39 K N 1.082 121.445 120.400 -0.062 0.000 2.098 39 K HA 0.484 4.507 4.320 -0.495 0.000 0.261 39 K C -0.148 176.468 176.600 0.026 0.000 0.987 39 K CA -0.083 56.179 56.287 -0.041 0.000 0.916 39 K CB 1.425 33.880 32.500 -0.075 0.000 1.039 39 K HN 0.719 nan 8.250 nan 0.000 0.455 40 G N 0.785 109.634 108.800 0.082 0.000 2.150 40 G HA2 0.294 3.957 3.960 -0.495 0.000 0.250 40 G HA3 0.294 3.957 3.960 -0.495 0.000 0.250 40 G C 0.589 175.523 174.900 0.056 0.000 1.179 40 G CA 0.424 45.576 45.100 0.088 0.000 0.934 40 G HN 0.835 nan 8.290 nan 0.000 0.453 41 G N 1.360 110.183 108.800 0.039 0.000 2.333 41 G HA2 -0.183 3.480 3.960 -0.495 0.000 0.296 41 G HA3 -0.183 3.480 3.960 -0.495 0.000 0.296 41 G C 0.141 175.046 174.900 0.008 0.000 1.059 41 G CA 0.674 45.787 45.100 0.022 0.000 1.050 41 G HN 0.797 nan 8.290 nan 0.000 0.508 42 K N -0.827 119.570 120.400 -0.005 0.000 2.575 42 K HA 0.487 4.510 4.320 -0.495 0.000 0.279 42 K C 0.050 176.630 176.600 -0.033 0.000 0.969 42 K CA -0.637 55.640 56.287 -0.017 0.000 0.868 42 K CB 1.472 33.962 32.500 -0.016 0.000 1.457 42 K HN 0.200 nan 8.250 nan 0.000 0.426 43 S N 2.122 117.799 115.700 -0.038 0.000 2.576 43 S HA 0.305 4.478 4.470 -0.495 0.000 0.276 43 S C -2.245 172.326 174.600 -0.050 0.000 1.339 43 S CA -0.829 57.338 58.200 -0.055 0.000 1.039 43 S CB 0.149 63.322 63.200 -0.045 0.000 0.902 43 S HN 0.271 nan 8.310 nan 0.000 0.516 44 P HA 0.149 nan 4.420 nan 0.000 0.269 44 P C -0.732 176.598 177.300 0.049 0.000 1.215 44 P CA -0.292 62.788 63.100 -0.034 0.000 0.780 44 P CB 0.370 31.971 31.700 -0.164 0.000 0.898 45 Q N 1.704 121.575 119.800 0.119 0.000 2.330 45 Q HA 0.430 4.473 4.340 -0.495 0.000 0.269 45 Q C -1.299 174.841 176.000 0.235 0.000 1.022 45 Q CA -1.042 54.833 55.803 0.120 0.000 0.796 45 Q CB 1.022 29.767 28.738 0.012 0.000 1.271 45 Q HN 0.257 nan 8.270 nan 0.000 0.450 46 L N 5.163 126.527 121.223 0.235 0.000 2.410 46 L HA 0.124 4.167 4.340 -0.495 0.000 0.273 46 L C -0.395 176.497 176.870 0.037 0.000 1.144 46 L CA 0.708 55.626 54.840 0.130 0.000 0.863 46 L CB 0.439 42.566 42.059 0.113 0.000 1.140 46 L HN 0.946 nan 8.230 nan 0.000 0.463 47 L N 4.750 125.972 121.223 -0.002 0.000 2.347 47 L HA 0.300 4.343 4.340 -0.495 0.000 0.196 47 L C -0.174 176.730 176.870 0.056 0.000 1.072 47 L CA 0.106 54.929 54.840 -0.029 0.000 0.817 47 L CB 0.105 42.131 42.059 -0.055 0.000 1.029 47 L HN 0.389 nan 8.230 nan 0.000 0.478 48 V N -0.100 119.885 119.914 0.119 0.000 2.841 48 V HA 0.409 4.232 4.120 -0.495 0.000 0.310 48 V C -1.091 175.114 176.094 0.185 0.000 1.090 48 V CA -0.716 61.653 62.300 0.115 0.000 0.930 48 V CB 1.991 33.916 31.823 0.171 0.000 1.014 48 V HN 0.163 nan 8.190 nan 0.000 0.425 49 F N 1.161 121.147 119.950 0.060 0.000 2.603 49 F HA 0.725 4.958 4.527 -0.490 0.000 0.317 49 F C 0.380 176.227 175.800 0.079 0.000 1.066 49 F CA -1.115 56.925 58.000 0.068 0.000 0.941 49 F CB 1.398 40.399 39.000 0.001 0.000 1.291 49 F HN 0.420 nan 8.300 nan 0.000 0.472 50 N N 0.935 119.797 118.700 0.271 0.000 2.740 50 N HA -0.257 4.186 4.740 -0.495 0.000 0.248 50 N C 0.796 176.321 175.510 0.025 0.000 1.062 50 N CA 1.114 54.218 53.050 0.090 0.000 0.704 50 N CB -1.121 37.395 38.487 0.049 0.000 0.968 50 N HN 1.677 nan 8.380 nan 0.000 0.547 51 A N -1.740 121.119 122.820 0.065 0.000 3.292 51 A HA -0.375 3.648 4.320 -0.495 0.000 0.241 51 A C 1.487 179.173 177.584 0.170 0.000 0.569 51 A CA 3.152 55.285 52.037 0.161 0.000 1.149 51 A CB -1.945 17.212 19.000 0.262 0.000 1.321 51 A HN 1.611 nan 8.150 nan 0.000 0.679 52 S N -2.662 113.058 115.700 0.033 0.000 2.911 52 S HA 0.417 4.590 4.470 -0.495 0.000 0.261 52 S C 0.148 174.667 174.600 -0.135 0.000 1.021 52 S CA 0.910 59.103 58.200 -0.011 0.000 1.222 52 S CB 0.057 63.261 63.200 0.007 0.000 1.171 52 S HN 0.926 nan 8.310 nan 0.000 0.669 53 T N 3.412 117.772 114.554 -0.323 0.000 2.728 53 T HA 0.404 4.457 4.350 -0.495 0.000 0.296 53 T C -0.139 174.199 174.700 -0.602 0.000 0.940 53 T CA -0.330 61.443 62.100 -0.546 0.000 1.013 53 T CB 0.769 69.084 68.868 -0.922 0.000 0.912 53 T HN 0.356 nan 8.240 nan 0.000 0.484 54 L N 3.393 124.449 121.223 -0.278 0.000 2.462 54 L HA 0.341 4.384 4.340 -0.495 0.000 0.272 54 L C 1.003 177.868 176.870 -0.010 0.000 1.166 54 L CA -0.586 54.189 54.840 -0.108 0.000 0.880 54 L CB 0.334 42.380 42.059 -0.021 0.000 1.142 54 L HN 0.727 nan 8.230 nan 0.000 0.473 55 A N 4.013 126.918 122.820 0.142 0.000 2.425 55 A HA 0.029 4.052 4.320 -0.495 0.000 0.242 55 A C 0.059 177.742 177.584 0.165 0.000 1.077 55 A CA -0.487 51.749 52.037 0.332 0.000 0.781 55 A CB 0.185 19.341 19.000 0.259 0.000 1.020 55 A HN 0.777 nan 8.150 nan 0.000 0.494 56 D N 0.876 121.370 120.400 0.156 0.000 2.525 56 D HA 0.256 4.599 4.640 -0.495 0.000 0.235 56 D C 1.330 177.664 176.300 0.056 0.000 1.137 56 D CA 1.885 55.937 54.000 0.087 0.000 0.868 56 D CB 0.380 41.220 40.800 0.066 0.000 1.180 56 D HN 1.359 nan 8.370 nan 0.000 0.465 57 G N 2.261 111.087 108.800 0.044 0.000 2.179 57 G HA2 -0.235 3.428 3.960 -0.495 0.000 0.260 57 G HA3 -0.235 3.428 3.960 -0.495 0.000 0.260 57 G C 0.329 175.246 174.900 0.029 0.000 0.977 57 G CA 0.372 45.491 45.100 0.032 0.000 0.641 57 G HN 0.612 nan 8.290 nan 0.000 0.533 58 V N 2.227 122.159 119.914 0.031 0.000 2.465 58 V HA 0.447 4.270 4.120 -0.495 0.000 0.279 58 V C -1.315 174.830 176.094 0.084 0.000 1.045 58 V CA -1.437 60.872 62.300 0.016 0.000 0.938 58 V CB 1.328 33.133 31.823 -0.031 0.000 0.986 58 V HN 0.134 nan 8.190 nan 0.000 0.467 59 P HA 0.029 nan 4.420 nan 0.000 0.264 59 P C 0.832 178.271 177.300 0.232 0.000 1.183 59 P CA 0.163 63.388 63.100 0.207 0.000 0.763 59 P CB 0.477 32.353 31.700 0.294 0.000 0.807 60 S N 3.233 119.005 115.700 0.120 0.000 2.507 60 S HA -0.170 4.003 4.470 -0.495 0.000 0.235 60 S C 1.461 176.089 174.600 0.048 0.000 0.988 60 S CA 0.393 58.641 58.200 0.080 0.000 0.944 60 S CB -0.674 62.547 63.200 0.035 0.000 0.762 60 S HN 0.557 nan 8.310 nan 0.000 0.526 61 R N 0.010 120.520 120.500 0.017 0.000 2.285 61 R HA 0.108 4.151 4.340 -0.495 0.000 0.213 61 R C -0.449 175.702 176.300 -0.247 0.000 1.068 61 R CA 0.451 56.465 56.100 -0.143 0.000 1.004 61 R CB -0.590 29.568 30.300 -0.235 0.000 0.873 61 R HN 0.407 nan 8.270 nan 0.000 0.467 62 F N 1.917 121.840 119.950 -0.046 0.000 2.408 62 F HA 0.320 4.780 4.527 -0.112 0.000 0.344 62 F C 0.295 176.048 175.800 -0.078 0.000 1.112 62 F CA -0.418 57.541 58.000 -0.068 0.000 1.096 62 F CB 1.735 40.722 39.000 -0.022 0.000 1.129 62 F HN 0.064 nan 8.300 nan 0.000 0.486 63 S N 1.483 117.203 115.700 0.033 0.000 2.541 63 S HA 0.893 5.066 4.470 -0.495 0.000 0.271 63 S C -0.697 173.862 174.600 -0.068 0.000 1.133 63 S CA -0.871 57.322 58.200 -0.012 0.000 0.876 63 S CB 1.658 64.835 63.200 -0.037 0.000 1.105 63 S HN 0.899 nan 8.310 nan 0.000 0.470 64 G N 0.535 109.321 108.800 -0.022 0.000 2.453 64 G HA2 0.786 4.449 3.960 -0.495 0.000 0.323 64 G HA3 0.786 4.449 3.960 -0.495 0.000 0.323 64 G C -0.604 174.338 174.900 0.069 0.000 1.198 64 G CA -0.464 44.647 45.100 0.018 0.000 0.959 64 G HN 1.658 nan 8.290 nan 0.000 0.482 65 S N -1.031 114.745 115.700 0.126 0.000 2.643 65 S HA 0.951 5.124 4.470 -0.495 0.000 0.270 65 S C -0.142 174.528 174.600 0.116 0.000 1.166 65 S CA 0.044 58.298 58.200 0.091 0.000 0.815 65 S CB 1.588 64.794 63.200 0.011 0.000 1.139 65 S HN 2.628 nan 8.310 nan 0.000 0.472 66 G N -0.111 108.667 108.800 -0.036 0.000 2.381 66 G HA2 0.480 4.143 3.960 -0.495 0.000 0.672 66 G HA3 0.480 4.143 3.960 -0.495 0.000 0.672 66 G C -0.679 173.948 174.900 -0.455 0.000 1.324 66 G CA 0.060 44.967 45.100 -0.321 0.000 0.975 66 G HN 2.332 nan 8.290 nan 0.000 0.593 67 S N -1.248 114.012 115.700 -0.733 0.000 2.587 67 S HA 0.946 5.119 4.470 -0.495 0.000 0.269 67 S C 1.115 175.444 174.600 -0.451 0.000 1.154 67 S CA 0.649 58.590 58.200 -0.432 0.000 0.824 67 S CB 1.292 64.383 63.200 -0.182 0.000 1.118 67 S HN 3.006 nan 8.310 nan 0.000 0.462 68 G N 1.739 110.415 108.800 -0.206 0.000 2.677 68 G HA2 -0.395 3.268 3.960 -0.495 0.000 0.321 68 G HA3 -0.395 3.268 3.960 -0.495 0.000 0.321 68 G C 0.977 175.818 174.900 -0.099 0.000 1.181 68 G CA 2.016 46.990 45.100 -0.211 0.000 0.965 68 G HN 2.245 nan 8.290 nan 0.000 0.548 69 T N -2.012 112.471 114.554 -0.118 0.000 2.985 69 T HA 0.475 4.528 4.350 -0.495 0.000 0.254 69 T C 0.891 175.607 174.700 0.026 0.000 1.021 69 T CA 1.135 63.240 62.100 0.009 0.000 0.957 69 T CB 0.546 69.386 68.868 -0.047 0.000 1.047 69 T HN 0.610 nan 8.240 nan 0.000 0.511 70 Q N 1.052 120.713 119.800 -0.231 0.000 2.340 70 Q HA 0.570 4.613 4.340 -0.495 0.000 0.259 70 Q C -1.722 173.974 176.000 -0.508 0.000 0.964 70 Q CA -0.606 55.070 55.803 -0.213 0.000 0.900 70 Q CB 1.002 29.639 28.738 -0.168 0.000 1.228 70 Q HN 0.492 nan 8.270 nan 0.000 0.449 71 Y N -0.133 120.224 120.300 0.095 0.000 2.512 71 Y HA 0.563 4.811 4.550 -0.502 0.000 0.348 71 Y C -0.131 175.961 175.900 0.319 0.000 0.990 71 Y CA -0.807 57.411 58.100 0.196 0.000 1.033 71 Y CB 2.491 41.077 38.460 0.210 0.000 1.259 71 Y HN 0.422 nan 8.280 nan 0.000 0.461 72 S N 2.136 118.081 115.700 0.408 0.000 2.549 72 S HA 0.635 4.808 4.470 -0.495 0.000 0.280 72 S C -2.001 172.503 174.600 -0.161 0.000 1.109 72 S CA -0.623 57.673 58.200 0.160 0.000 0.905 72 S CB 1.981 65.192 63.200 0.018 0.000 1.081 72 S HN 0.489 nan 8.310 nan 0.000 0.477 73 L N 3.331 124.148 121.223 -0.676 0.000 2.325 73 L HA 0.798 4.841 4.340 -0.495 0.000 0.281 73 L C -0.874 175.692 176.870 -0.507 0.000 1.004 73 L CA -0.426 53.838 54.840 -0.961 0.000 0.823 73 L CB 1.131 42.123 42.059 -1.778 0.000 1.236 73 L HN 0.546 nan 8.230 nan 0.000 0.415 74 K N 5.636 125.835 120.400 -0.334 0.000 2.292 74 K HA 0.639 4.662 4.320 -0.495 0.000 0.257 74 K C -1.585 174.849 176.600 -0.277 0.000 0.940 74 K CA -0.316 55.816 56.287 -0.259 0.000 0.811 74 K CB 1.068 33.460 32.500 -0.179 0.000 1.120 74 K HN 0.644 nan 8.250 nan 0.000 0.428 75 I N 4.497 124.867 120.570 -0.333 0.000 2.355 75 I HA 0.246 4.119 4.170 -0.495 0.000 0.288 75 I C -0.178 175.734 176.117 -0.342 0.000 0.999 75 I CA -0.876 60.142 61.300 -0.470 0.000 1.163 75 I CB 1.347 39.005 38.000 -0.571 0.000 1.316 75 I HN 0.648 nan 8.210 nan 0.000 0.454 76 N N 5.876 124.385 118.700 -0.318 0.000 2.414 76 N HA 0.046 4.489 4.740 -0.495 0.000 0.256 76 N C -0.257 175.138 175.510 -0.192 0.000 1.029 76 N CA 0.295 53.220 53.050 -0.209 0.000 0.948 76 N CB 1.347 39.739 38.487 -0.157 0.000 1.102 76 N HN 0.669 nan 8.380 nan 0.000 0.496 77 S N 3.214 118.825 115.700 -0.148 0.000 3.590 77 S HA -0.164 4.009 4.470 -0.495 0.000 0.527 77 S C 0.079 174.602 174.600 -0.129 0.000 0.745 77 S CA -0.273 57.858 58.200 -0.114 0.000 1.392 77 S CB -1.410 61.737 63.200 -0.088 0.000 0.906 77 S HN 0.599 nan 8.310 nan 0.000 0.760 78 L N 4.010 125.158 121.223 -0.124 0.000 2.543 78 L HA 0.105 4.148 4.340 -0.495 0.000 0.285 78 L C 1.109 177.946 176.870 -0.055 0.000 1.236 78 L CA 0.410 55.185 54.840 -0.107 0.000 0.871 78 L CB 0.273 42.288 42.059 -0.072 0.000 1.121 78 L HN 0.559 nan 8.230 nan 0.000 0.501 79 Q N 3.555 123.337 119.800 -0.029 0.000 2.248 79 Q HA 0.284 4.327 4.340 -0.495 0.000 0.263 79 Q C -1.689 174.344 176.000 0.055 0.000 1.007 79 Q CA -1.952 53.858 55.803 0.011 0.000 0.877 79 Q CB 1.491 30.244 28.738 0.025 0.000 1.315 79 Q HN 0.261 nan 8.270 nan 0.000 0.454 80 P HA -0.203 nan 4.420 nan 0.000 0.217 80 P C 0.716 178.157 177.300 0.235 0.000 1.148 80 P CA 1.428 64.597 63.100 0.114 0.000 0.828 80 P CB 0.351 32.096 31.700 0.074 0.000 0.783 81 E N -1.168 119.119 120.200 0.145 0.000 2.403 81 E HA -0.038 4.015 4.350 -0.495 0.000 0.188 81 E C 0.197 176.730 176.600 -0.111 0.000 1.056 81 E CA 0.434 56.855 56.400 0.035 0.000 0.892 81 E CB -0.664 29.035 29.700 -0.002 0.000 1.049 81 E HN 0.219 nan 8.360 nan 0.000 0.465 82 D N 1.123 121.564 120.400 0.067 0.000 2.340 82 D HA 0.049 4.392 4.640 -0.495 0.000 0.220 82 D C 0.544 176.959 176.300 0.191 0.000 1.039 82 D CA -0.060 54.037 54.000 0.161 0.000 0.866 82 D CB -0.329 40.569 40.800 0.164 0.000 0.913 82 D HN 0.318 nan 8.370 nan 0.000 0.523 83 F N 0.575 120.629 119.950 0.174 0.000 2.496 83 F HA 0.501 4.732 4.527 -0.493 0.000 0.344 83 F C 0.952 176.851 175.800 0.164 0.000 1.155 83 F CA -0.329 57.774 58.000 0.172 0.000 1.302 83 F CB 0.545 39.600 39.000 0.092 0.000 1.159 83 F HN 0.006 nan 8.300 nan 0.000 0.595 84 G N 0.977 109.959 108.800 0.303 0.000 2.340 84 G HA2 0.317 3.980 3.960 -0.495 0.000 0.282 84 G HA3 0.317 3.980 3.960 -0.495 0.000 0.282 84 G C -1.707 173.250 174.900 0.094 0.000 1.312 84 G CA -0.660 44.498 45.100 0.097 0.000 0.942 84 G HN 0.860 nan 8.290 nan 0.000 0.495 85 S N -0.536 115.123 115.700 -0.069 0.000 2.509 85 S HA 0.779 4.952 4.470 -0.495 0.000 0.297 85 S C -1.428 173.007 174.600 -0.275 0.000 1.118 85 S CA -0.297 57.861 58.200 -0.070 0.000 1.074 85 S CB 1.239 64.418 63.200 -0.034 0.000 1.038 85 S HN 0.492 nan 8.310 nan 0.000 0.498 86 Y N 1.129 121.383 120.300 -0.077 0.000 2.409 86 Y HA 0.566 4.841 4.550 -0.457 0.000 0.343 86 Y C -0.789 175.117 175.900 0.010 0.000 0.973 86 Y CA -0.821 57.341 58.100 0.104 0.000 1.064 86 Y CB 1.135 39.706 38.460 0.184 0.000 1.207 86 Y HN 0.585 nan 8.280 nan 0.000 0.452 87 Y N 1.392 122.009 120.300 0.528 0.000 2.477 87 Y HA 0.578 4.833 4.550 -0.493 0.000 0.347 87 Y C -0.001 176.174 175.900 0.459 0.000 0.981 87 Y CA -1.365 57.013 58.100 0.465 0.000 1.033 87 Y CB 1.555 40.233 38.460 0.362 0.000 1.245 87 Y HN 0.775 nan 8.280 nan 0.000 0.455 88 c N 1.277 120.028 118.600 0.251 0.000 2.349 88 c HA 0.876 5.149 4.570 -0.495 0.000 0.361 88 c C -0.661 173.422 174.090 -0.012 0.000 1.189 88 c CA -0.593 55.489 56.329 -0.412 0.000 2.155 88 c CB 1.437 43.209 42.510 -1.231 0.000 2.336 88 c HN 0.916 nan 8.230 nan 0.000 0.540 89 Q N 0.978 120.670 119.800 -0.179 0.000 2.352 89 Q HA 0.347 4.390 4.340 -0.495 0.000 0.270 89 Q C -1.515 174.217 176.000 -0.446 0.000 1.006 89 Q CA -0.239 55.451 55.803 -0.188 0.000 0.880 89 Q CB 1.764 30.439 28.738 -0.105 0.000 1.392 89 Q HN 1.090 nan 8.270 nan 0.000 0.401 90 H N 1.887 120.663 119.070 -0.490 0.000 2.595 90 H HA 0.558 4.816 4.556 -0.497 0.000 0.346 90 H C -1.043 173.938 175.328 -0.578 0.000 1.181 90 H CA -0.671 54.915 56.048 -0.770 0.000 1.242 90 H CB 0.940 30.464 29.762 -0.397 0.000 1.652 90 H HN 0.628 nan 8.280 nan 0.000 0.548 91 F N -0.203 119.704 119.950 -0.071 0.000 2.671 91 F HA 0.220 4.448 4.527 -0.499 0.000 0.384 91 F C 0.484 176.220 175.800 -0.108 0.000 1.351 91 F CA -1.087 56.637 58.000 -0.459 0.000 1.151 91 F CB -0.585 37.938 39.000 -0.795 0.000 1.147 91 F HN 0.495 nan 8.300 nan 0.000 0.513 92 W N 2.663 124.079 121.300 0.195 0.000 2.418 92 W HA 0.202 4.564 4.660 -0.496 0.000 0.292 92 W C 0.749 177.328 176.519 0.099 0.000 1.213 92 W CA 1.464 58.792 57.345 -0.029 0.000 1.283 92 W CB 0.286 29.736 29.460 -0.017 0.000 1.119 92 W HN 0.173 nan 8.180 nan 0.000 0.542 93 S N -1.679 114.270 115.700 0.415 0.000 2.533 93 S HA 0.322 4.495 4.470 -0.495 0.000 0.271 93 S C -0.549 174.286 174.600 0.392 0.000 1.143 93 S CA -0.677 57.700 58.200 0.295 0.000 0.891 93 S CB 1.355 64.650 63.200 0.159 0.000 1.105 93 S HN -0.014 nan 8.310 nan 0.000 0.468 94 T N 3.317 117.895 114.554 0.040 0.000 2.930 94 T HA 0.441 4.494 4.350 -0.495 0.000 0.306 94 T C -2.173 172.449 174.700 -0.130 0.000 1.045 94 T CA -0.942 60.888 62.100 -0.450 0.000 1.134 94 T CB -0.216 68.261 68.868 -0.652 0.000 0.961 94 T HN 0.648 nan 8.240 nan 0.000 0.545 95 P HA 0.224 nan 4.420 nan 0.000 0.275 95 P C -0.777 176.439 177.300 -0.141 0.000 1.228 95 P CA -0.412 62.543 63.100 -0.243 0.000 0.786 95 P CB 0.344 31.982 31.700 -0.103 0.000 0.927 96 F N 1.195 121.024 119.950 -0.201 0.000 2.605 96 F HA 0.107 4.338 4.527 -0.493 0.000 0.352 96 F C 1.627 177.116 175.800 -0.518 0.000 1.236 96 F CA -0.825 56.903 58.000 -0.453 0.000 1.267 96 F CB -0.030 38.835 39.000 -0.226 0.000 1.632 96 F HN 0.221 nan 8.300 nan 0.000 0.639 97 T N -1.354 113.016 114.554 -0.307 0.000 2.913 97 T HA 0.362 4.415 4.350 -0.495 0.000 0.297 97 T C -0.326 174.279 174.700 -0.158 0.000 1.029 97 T CA -0.399 61.637 62.100 -0.106 0.000 1.104 97 T CB 0.872 69.806 68.868 0.112 0.000 0.964 97 T HN 0.137 nan 8.240 nan 0.000 0.532 98 F N 0.590 120.575 119.950 0.058 0.000 2.403 98 F HA 0.618 4.845 4.527 -0.500 0.000 0.326 98 F C 1.384 177.258 175.800 0.122 0.000 1.081 98 F CA -0.534 57.516 58.000 0.083 0.000 1.041 98 F CB 0.834 39.854 39.000 0.033 0.000 1.234 98 F HN 0.947 nan 8.300 nan 0.000 0.503 99 G N -0.567 108.450 108.800 0.361 0.000 2.580 99 G HA2 0.342 4.005 3.960 -0.495 0.000 0.278 99 G HA3 0.342 4.005 3.960 -0.495 0.000 0.278 99 G C 0.829 175.940 174.900 0.352 0.000 1.212 99 G CA -0.011 45.252 45.100 0.271 0.000 0.939 99 G HN 0.766 nan 8.290 nan 0.000 0.513 100 T N -2.613 112.091 114.554 0.251 0.000 2.962 100 T HA 0.343 4.396 4.350 -0.495 0.000 0.270 100 T C 1.298 176.132 174.700 0.223 0.000 1.088 100 T CA 1.099 63.338 62.100 0.232 0.000 1.127 100 T CB -0.575 68.382 68.868 0.149 0.000 0.883 100 T HN 2.334 nan 8.240 nan 0.000 0.493 101 G N -0.485 108.388 108.800 0.122 0.000 2.675 101 G HA2 0.159 3.822 3.960 -0.495 0.000 0.686 101 G HA3 0.159 3.822 3.960 -0.495 0.000 0.686 101 G C -0.663 174.176 174.900 -0.102 0.000 1.215 101 G CA -0.560 44.368 45.100 -0.287 0.000 0.777 101 G HN 0.550 nan 8.290 nan 0.000 0.638 102 T N 0.986 115.481 114.554 -0.099 0.000 2.879 102 T HA 0.532 4.585 4.350 -0.495 0.000 0.290 102 T C -0.014 174.735 174.700 0.081 0.000 0.993 102 T CA -0.559 61.567 62.100 0.044 0.000 0.975 102 T CB 1.530 70.466 68.868 0.114 0.000 0.981 102 T HN 0.852 nan 8.240 nan 0.000 0.439 103 N N 3.242 121.992 118.700 0.085 0.000 2.419 103 N HA 0.426 4.869 4.740 -0.495 0.000 0.264 103 N C -0.908 174.708 175.510 0.177 0.000 1.031 103 N CA -0.544 52.586 53.050 0.133 0.000 0.951 103 N CB 0.561 39.111 38.487 0.106 0.000 1.101 103 N HN 0.577 nan 8.380 nan 0.000 0.488 104 L N 2.538 123.919 121.223 0.264 0.000 2.296 104 L HA 0.480 4.523 4.340 -0.495 0.000 0.286 104 L C -0.444 176.600 176.870 0.290 0.000 1.023 104 L CA -0.607 54.382 54.840 0.249 0.000 0.812 104 L CB 1.042 43.269 42.059 0.281 0.000 1.223 104 L HN 0.660 nan 8.230 nan 0.000 0.421 105 E N 5.223 125.565 120.200 0.236 0.000 2.195 105 E HA 0.334 4.387 4.350 -0.495 0.000 0.271 105 E C -1.175 175.549 176.600 0.207 0.000 0.923 105 E CA -0.927 55.628 56.400 0.257 0.000 0.790 105 E CB 1.877 31.741 29.700 0.274 0.000 1.155 105 E HN 0.487 nan 8.360 nan 0.000 0.402 106 I N 4.186 124.858 120.570 0.169 0.000 2.352 106 I HA 0.138 4.011 4.170 -0.495 0.000 0.290 106 I C 0.544 176.663 176.117 0.003 0.000 1.036 106 I CA -0.158 61.192 61.300 0.084 0.000 1.336 106 I CB 0.848 38.889 38.000 0.068 0.000 1.407 106 I HN 0.518 nan 8.210 nan 0.000 0.497 107 K N 8.141 128.538 120.400 -0.005 0.000 2.298 107 K HA 0.379 4.402 4.320 -0.495 0.000 0.280 107 K C -0.162 176.261 176.600 -0.294 0.000 1.032 107 K CA -0.285 55.953 56.287 -0.081 0.000 0.958 107 K CB 1.048 33.571 32.500 0.038 0.000 0.978 107 K HN 0.764 nan 8.250 nan 0.000 0.472 108 R N 1.309 121.401 120.500 -0.680 0.000 2.846 108 R HA 0.594 4.637 4.340 -0.495 0.000 0.263 108 R C -1.218 174.854 176.300 -0.380 0.000 1.080 108 R CA -1.046 54.755 56.100 -0.498 0.000 0.961 108 R CB 0.579 30.572 30.300 -0.512 0.000 1.231 108 R HN 0.429 nan 8.270 nan 0.000 0.465 109 A N 1.102 123.824 122.820 -0.163 0.000 2.462 109 A HA 0.181 4.204 4.320 -0.495 0.000 0.243 109 A C -0.546 177.105 177.584 0.112 0.000 1.076 109 A CA -0.232 51.801 52.037 -0.008 0.000 0.773 109 A CB -0.171 18.834 19.000 0.007 0.000 1.010 109 A HN 0.646 nan 8.150 nan 0.000 0.493 110 D N 0.628 121.167 120.400 0.232 0.000 2.472 110 D HA 0.417 4.760 4.640 -0.495 0.000 0.237 110 D C 0.158 176.625 176.300 0.278 0.000 1.141 110 D CA 1.400 55.615 54.000 0.359 0.000 0.875 110 D CB 0.943 41.902 40.800 0.265 0.000 1.192 110 D HN 0.743 nan 8.370 nan 0.000 0.450 111 A N 0.840 123.872 122.820 0.352 0.000 2.427 111 A HA 0.659 4.682 4.320 -0.495 0.000 0.298 111 A C -0.508 177.221 177.584 0.241 0.000 1.036 111 A CA -0.708 51.476 52.037 0.245 0.000 0.701 111 A CB 1.546 20.663 19.000 0.193 0.000 1.250 111 A HN 0.546 nan 8.150 nan 0.000 0.412 112 A N 3.697 126.609 122.820 0.154 0.000 2.371 112 A HA 0.728 4.751 4.320 -0.495 0.000 0.257 112 A C -2.139 175.452 177.584 0.010 0.000 1.089 112 A CA -1.321 50.753 52.037 0.061 0.000 0.794 112 A CB -0.281 18.761 19.000 0.071 0.000 1.029 112 A HN 0.625 nan 8.150 nan 0.000 0.488 113 P HA 0.170 nan 4.420 nan 0.000 0.272 113 P C -0.511 176.789 177.300 -0.001 0.000 1.223 113 P CA 0.091 63.173 63.100 -0.030 0.000 0.784 113 P CB 0.613 32.147 31.700 -0.276 0.000 0.923 114 T N 1.638 116.222 114.554 0.050 0.000 2.753 114 T HA 0.301 4.354 4.350 -0.495 0.000 0.297 114 T C 0.097 174.824 174.700 0.045 0.000 0.981 114 T CA -0.364 61.761 62.100 0.040 0.000 0.956 114 T CB 0.327 69.228 68.868 0.056 0.000 0.936 114 T HN 0.086 nan 8.240 nan 0.000 0.463 115 V N 3.526 123.446 119.914 0.009 0.000 2.439 115 V HA 0.539 4.362 4.120 -0.495 0.000 0.282 115 V C 0.267 176.362 176.094 0.002 0.000 1.039 115 V CA -0.537 61.763 62.300 0.001 0.000 0.913 115 V CB 1.611 33.396 31.823 -0.064 0.000 0.983 115 V HN 0.887 nan 8.190 nan 0.000 0.460 116 S N 4.666 120.386 115.700 0.032 0.000 2.557 116 S HA 0.668 4.841 4.470 -0.495 0.000 0.291 116 S C -0.626 173.818 174.600 -0.260 0.000 1.116 116 S CA -0.377 57.767 58.200 -0.095 0.000 0.992 116 S CB 1.702 64.964 63.200 0.103 0.000 1.028 116 S HN 0.670 nan 8.310 nan 0.000 0.484 117 I N 2.861 123.159 120.570 -0.453 0.000 2.562 117 I HA 0.664 4.537 4.170 -0.495 0.000 0.301 117 I C -1.842 173.862 176.117 -0.690 0.000 1.003 117 I CA -1.072 60.047 61.300 -0.303 0.000 1.127 117 I CB 1.005 39.024 38.000 0.033 0.000 1.304 117 I HN 0.555 nan 8.210 nan 0.000 0.446 118 F N 6.512 126.446 119.950 -0.027 0.000 2.536 118 F HA 0.514 4.743 4.527 -0.495 0.000 0.322 118 F C -2.364 173.302 175.800 -0.224 0.000 1.144 118 F CA -2.072 55.828 58.000 -0.166 0.000 0.924 118 F CB 1.353 40.234 39.000 -0.199 0.000 1.181 118 F HN 0.236 nan 8.300 nan 0.000 0.438 119 P HA 0.226 nan 4.420 nan 0.000 0.274 119 P C -2.570 174.573 177.300 -0.263 0.000 1.246 119 P CA -1.213 61.589 63.100 -0.496 0.000 0.795 119 P CB 0.173 31.349 31.700 -0.875 0.000 1.006 120 P HA 0.016 nan 4.420 nan 0.000 0.267 120 P C -0.130 177.044 177.300 -0.211 0.000 1.200 120 P CA 0.221 63.112 63.100 -0.349 0.000 0.772 120 P CB 0.149 31.480 31.700 -0.614 0.000 0.855 121 S N 0.571 116.178 115.700 -0.155 0.000 2.603 121 S HA 0.109 4.282 4.470 -0.495 0.000 0.268 121 S C 1.419 175.972 174.600 -0.078 0.000 1.317 121 S CA 0.144 58.285 58.200 -0.099 0.000 1.012 121 S CB 0.469 63.619 63.200 -0.084 0.000 0.926 121 S HN 0.480 nan 8.310 nan 0.000 0.539 122 S N 0.868 116.539 115.700 -0.048 0.000 2.399 122 S HA -0.168 4.005 4.470 -0.495 0.000 0.231 122 S C 1.568 176.151 174.600 -0.028 0.000 1.022 122 S CA 0.932 59.115 58.200 -0.027 0.000 0.983 122 S CB -0.736 62.455 63.200 -0.014 0.000 0.803 122 S HN 0.899 nan 8.310 nan 0.000 0.480 123 E N 1.484 121.663 120.200 -0.035 0.000 2.358 123 E HA -0.140 3.913 4.350 -0.495 0.000 0.195 123 E C 2.017 178.594 176.600 -0.039 0.000 1.010 123 E CA 0.808 57.189 56.400 -0.031 0.000 0.856 123 E CB -0.389 29.294 29.700 -0.029 0.000 0.795 123 E HN 0.813 nan 8.360 nan 0.000 0.504 124 Q N 0.954 120.720 119.800 -0.057 0.000 2.163 124 Q HA 0.026 4.069 4.340 -0.495 0.000 0.198 124 Q C 2.366 178.331 176.000 -0.058 0.000 0.954 124 Q CA 0.300 56.064 55.803 -0.066 0.000 0.851 124 Q CB 0.056 28.735 28.738 -0.097 0.000 0.928 124 Q HN 0.269 nan 8.270 nan 0.000 0.459 125 L N 0.981 122.170 121.223 -0.057 0.000 2.083 125 L HA -0.160 3.883 4.340 -0.495 0.000 0.209 125 L C 2.709 179.576 176.870 -0.005 0.000 1.083 125 L CA 1.748 56.573 54.840 -0.026 0.000 0.752 125 L CB -0.779 41.281 42.059 0.001 0.000 0.899 125 L HN 0.462 nan 8.230 nan 0.000 0.433 126 T N -3.832 110.717 114.554 -0.008 0.000 2.881 126 T HA -0.165 3.888 4.350 -0.495 0.000 0.270 126 T C 1.858 176.555 174.700 -0.005 0.000 1.068 126 T CA 1.220 63.318 62.100 -0.003 0.000 1.131 126 T CB -0.408 68.457 68.868 -0.005 0.000 0.871 126 T HN 0.397 nan 8.240 nan 0.000 0.479 127 S N 0.417 116.109 115.700 -0.014 0.000 2.603 127 S HA 0.407 4.580 4.470 -0.495 0.000 0.220 127 S C 1.877 176.471 174.600 -0.011 0.000 0.967 127 S CA 0.541 58.733 58.200 -0.014 0.000 0.920 127 S CB -0.800 62.387 63.200 -0.022 0.000 0.773 127 S HN 1.293 nan 8.310 nan 0.000 0.529 128 G N -0.461 108.335 108.800 -0.006 0.000 2.175 128 G HA2 -0.076 3.587 3.960 -0.495 0.000 0.244 128 G HA3 -0.076 3.587 3.960 -0.495 0.000 0.244 128 G C 0.353 175.250 174.900 -0.005 0.000 0.982 128 G CA -0.141 44.960 45.100 0.002 0.000 0.641 128 G HN 1.169 nan 8.290 nan 0.000 0.527 129 G N -0.995 107.789 108.800 -0.026 0.000 2.537 129 G HA2 0.903 4.566 3.960 -0.495 0.000 0.323 129 G HA3 0.903 4.566 3.960 -0.495 0.000 0.323 129 G C -0.446 174.400 174.900 -0.091 0.000 1.207 129 G CA -0.117 44.955 45.100 -0.047 0.000 0.976 129 G HN 1.699 nan 8.290 nan 0.000 0.487 130 A N 0.364 123.103 122.820 -0.135 0.000 2.547 130 A HA 0.679 4.702 4.320 -0.495 0.000 0.279 130 A C -0.434 176.967 177.584 -0.304 0.000 1.088 130 A CA -0.419 51.449 52.037 -0.281 0.000 0.796 130 A CB 1.084 19.867 19.000 -0.361 0.000 1.308 130 A HN 0.727 nan 8.150 nan 0.000 0.415 131 S N 0.883 116.405 115.700 -0.296 0.000 2.451 131 S HA 0.620 4.793 4.470 -0.495 0.000 0.301 131 S C -0.163 174.257 174.600 -0.299 0.000 1.116 131 S CA -0.489 57.549 58.200 -0.270 0.000 1.093 131 S CB 1.514 64.602 63.200 -0.187 0.000 1.017 131 S HN 0.672 nan 8.310 nan 0.000 0.482 132 V N 4.007 123.723 119.914 -0.329 0.000 2.398 132 V HA 0.492 4.315 4.120 -0.495 0.000 0.286 132 V C -0.183 175.851 176.094 -0.101 0.000 1.026 132 V CA -0.617 61.562 62.300 -0.201 0.000 0.868 132 V CB 1.433 33.117 31.823 -0.232 0.000 0.982 132 V HN 0.652 nan 8.190 nan 0.000 0.443 133 V N 3.539 123.512 119.914 0.098 0.000 2.667 133 V HA 0.526 4.349 4.120 -0.495 0.000 0.308 133 V C -0.307 175.941 176.094 0.257 0.000 1.048 133 V CA -0.466 61.905 62.300 0.119 0.000 0.928 133 V CB 1.976 33.710 31.823 -0.148 0.000 1.004 133 V HN 0.984 nan 8.190 nan 0.000 0.444 134 c N 5.004 123.720 118.600 0.193 0.000 2.446 134 c HA 0.701 4.974 4.570 -0.495 0.000 0.329 134 c C -0.997 173.120 174.090 0.045 0.000 1.166 134 c CA -0.699 55.678 56.329 0.080 0.000 1.341 134 c CB 0.310 42.804 42.510 -0.026 0.000 1.970 134 c HN 0.668 nan 8.230 nan 0.000 0.452 135 F N 5.535 125.597 119.950 0.187 0.000 2.420 135 F HA 0.677 4.907 4.527 -0.494 0.000 0.342 135 F C -0.059 175.764 175.800 0.039 0.000 1.113 135 F CA -1.072 57.002 58.000 0.123 0.000 1.059 135 F CB 1.290 40.407 39.000 0.195 0.000 1.128 135 F HN 0.221 nan 8.300 nan 0.000 0.475 136 L N 4.177 125.525 121.223 0.209 0.000 2.366 136 L HA 0.360 4.403 4.340 -0.495 0.000 0.266 136 L C -0.443 176.567 176.870 0.233 0.000 1.010 136 L CA -0.333 54.553 54.840 0.076 0.000 0.879 136 L CB 0.651 42.617 42.059 -0.154 0.000 1.228 136 L HN 0.512 nan 8.230 nan 0.000 0.439 137 N N 2.103 120.926 118.700 0.205 0.000 2.456 137 N HA 0.379 4.822 4.740 -0.495 0.000 0.296 137 N C -0.496 175.131 175.510 0.196 0.000 1.102 137 N CA -0.916 52.242 53.050 0.179 0.000 0.924 137 N CB 0.708 39.239 38.487 0.074 0.000 1.186 137 N HN 0.448 nan 8.380 nan 0.000 0.492 138 N N 0.556 119.314 118.700 0.096 0.000 2.667 138 N HA -0.204 4.239 4.740 -0.495 0.000 0.263 138 N C -1.568 174.016 175.510 0.123 0.000 1.038 138 N CA 0.750 53.820 53.050 0.034 0.000 0.749 138 N CB -1.301 37.200 38.487 0.025 0.000 0.892 138 N HN 0.406 nan 8.380 nan 0.000 0.546 139 F N -1.808 118.180 119.950 0.063 0.000 2.598 139 F HA 0.860 5.092 4.527 -0.492 0.000 0.327 139 F C -0.422 175.538 175.800 0.267 0.000 1.057 139 F CA -1.517 56.512 58.000 0.049 0.000 0.957 139 F CB 1.405 40.280 39.000 -0.208 0.000 1.278 139 F HN 0.032 nan 8.300 nan 0.000 0.484 140 Y N 1.921 122.438 120.300 0.363 0.000 2.480 140 Y HA 0.502 4.755 4.550 -0.495 0.000 0.329 140 Y C -2.984 173.228 175.900 0.520 0.000 1.127 140 Y CA -2.236 56.089 58.100 0.375 0.000 1.037 140 Y CB 2.492 41.078 38.460 0.211 0.000 1.320 140 Y HN 0.542 nan 8.280 nan 0.000 0.446 141 P HA 0.109 nan 4.420 nan 0.000 0.275 141 P C -0.071 177.204 177.300 -0.042 0.000 1.266 141 P CA -0.135 62.547 63.100 -0.697 0.000 0.793 141 P CB 1.449 32.813 31.700 -0.559 0.000 1.074 142 K N -0.038 120.143 120.400 -0.364 0.000 2.103 142 K HA -0.142 3.881 4.320 -0.495 0.000 0.207 142 K C -0.196 176.534 176.600 0.217 0.000 1.048 142 K CA 1.317 57.402 56.287 -0.336 0.000 0.930 142 K CB -0.697 31.227 32.500 -0.959 0.000 0.716 142 K HN 0.501 nan 8.250 nan 0.000 0.444 143 D N 0.763 121.191 120.400 0.047 0.000 2.472 143 D HA 0.117 4.460 4.640 -0.495 0.000 0.248 143 D C -0.249 176.208 176.300 0.261 0.000 1.174 143 D CA 0.705 54.757 54.000 0.086 0.000 0.883 143 D CB 0.684 41.461 40.800 -0.038 0.000 1.149 143 D HN 0.183 nan 8.370 nan 0.000 0.488 144 I N 1.522 122.274 120.570 0.302 0.000 2.882 144 I HA 0.320 4.193 4.170 -0.495 0.000 0.298 144 I C -1.858 174.376 176.117 0.195 0.000 1.462 144 I CA -0.844 60.576 61.300 0.200 0.000 1.000 144 I CB 2.087 40.026 38.000 -0.102 0.000 1.340 144 I HN 0.290 nan 8.210 nan 0.000 0.462 145 N N 4.331 123.072 118.700 0.068 0.000 2.258 145 N HA 0.656 5.099 4.740 -0.495 0.000 0.299 145 N C -2.005 173.484 175.510 -0.034 0.000 1.047 145 N CA -0.450 52.636 53.050 0.061 0.000 0.814 145 N CB 2.465 40.978 38.487 0.044 0.000 1.413 145 N HN 0.403 nan 8.380 nan 0.000 0.478 146 V N 3.160 123.050 119.914 -0.040 0.000 2.495 146 V HA 0.592 4.415 4.120 -0.495 0.000 0.298 146 V C -1.077 174.948 176.094 -0.116 0.000 1.031 146 V CA -0.599 61.612 62.300 -0.148 0.000 0.871 146 V CB 1.315 33.015 31.823 -0.205 0.000 0.988 146 V HN 0.738 nan 8.190 nan 0.000 0.432 147 K N 5.751 126.035 120.400 -0.193 0.000 2.345 147 K HA 0.448 4.471 4.320 -0.495 0.000 0.255 147 K C -1.786 174.699 176.600 -0.191 0.000 0.934 147 K CA -0.651 55.577 56.287 -0.099 0.000 0.801 147 K CB 1.525 33.991 32.500 -0.056 0.000 1.137 147 K HN 0.738 nan 8.250 nan 0.000 0.424 148 W N 3.204 124.499 121.300 -0.009 0.000 2.469 148 W HA 0.400 4.763 4.660 -0.495 0.000 0.320 148 W C -0.197 176.303 176.519 -0.032 0.000 1.086 148 W CA -0.534 56.806 57.345 -0.008 0.000 1.211 148 W CB 1.505 30.974 29.460 0.014 0.000 1.298 148 W HN 0.267 nan 8.180 nan 0.000 0.525 149 K N 3.948 124.478 120.400 0.216 0.000 2.471 149 K HA 0.512 4.535 4.320 -0.495 0.000 0.252 149 K C -1.054 175.526 176.600 -0.034 0.000 0.938 149 K CA -0.759 55.559 56.287 0.052 0.000 0.796 149 K CB 1.936 34.422 32.500 -0.023 0.000 1.161 149 K HN 0.348 nan 8.250 nan 0.000 0.425 150 I N 3.183 123.663 120.570 -0.150 0.000 2.354 150 I HA 0.098 3.971 4.170 -0.495 0.000 0.286 150 I C -0.446 175.454 176.117 -0.360 0.000 1.007 150 I CA -0.319 60.739 61.300 -0.403 0.000 1.167 150 I CB 1.303 39.030 38.000 -0.455 0.000 1.320 150 I HN 0.686 nan 8.210 nan 0.000 0.458 151 D N 5.470 125.648 120.400 -0.370 0.000 2.772 151 D HA -0.197 4.146 4.640 -0.495 0.000 0.233 151 D C 1.122 177.340 176.300 -0.137 0.000 1.143 151 D CA 1.683 55.558 54.000 -0.208 0.000 0.700 151 D CB -0.916 39.821 40.800 -0.105 0.000 1.076 151 D HN 1.120 nan 8.370 nan 0.000 0.430 152 G N -1.771 106.948 108.800 -0.135 0.000 2.225 152 G HA2 -0.293 3.370 3.960 -0.495 0.000 0.254 152 G HA3 -0.293 3.370 3.960 -0.495 0.000 0.254 152 G C 0.389 175.247 174.900 -0.070 0.000 0.988 152 G CA 0.426 45.473 45.100 -0.088 0.000 0.625 152 G HN 0.592 nan 8.290 nan 0.000 0.527 153 S N 0.707 116.358 115.700 -0.082 0.000 2.442 153 S HA 0.514 4.687 4.470 -0.495 0.000 0.297 153 S C 0.099 174.674 174.600 -0.041 0.000 1.131 153 S CA -0.361 57.805 58.200 -0.058 0.000 1.092 153 S CB 1.973 65.137 63.200 -0.061 0.000 0.998 153 S HN 0.568 nan 8.310 nan 0.000 0.478 154 E N 1.863 122.055 120.200 -0.013 0.000 2.442 154 E HA 0.062 4.115 4.350 -0.495 0.000 0.262 154 E C -0.201 176.416 176.600 0.028 0.000 1.004 154 E CA -0.041 56.371 56.400 0.020 0.000 0.928 154 E CB 0.477 30.189 29.700 0.021 0.000 0.937 154 E HN 0.320 nan 8.360 nan 0.000 0.446 155 R N 2.560 123.103 120.500 0.073 0.000 2.451 155 R HA 0.130 4.173 4.340 -0.495 0.000 0.307 155 R C -1.250 175.106 176.300 0.092 0.000 0.965 155 R CA -0.369 55.766 56.100 0.059 0.000 0.865 155 R CB 1.051 31.377 30.300 0.044 0.000 1.174 155 R HN 0.555 nan 8.270 nan 0.000 0.455 156 Q N 2.905 122.743 119.800 0.062 0.000 2.907 156 Q HA 0.559 4.602 4.340 -0.495 0.000 0.262 156 Q C -0.724 175.304 176.000 0.047 0.000 0.997 156 Q CA -0.959 54.887 55.803 0.072 0.000 0.797 156 Q CB 1.676 30.454 28.738 0.067 0.000 1.228 156 Q HN 0.682 nan 8.270 nan 0.000 0.466 157 G N -0.591 108.229 108.800 0.034 0.000 2.476 157 G HA2 0.451 4.114 3.960 -0.495 0.000 0.309 157 G HA3 0.451 4.114 3.960 -0.495 0.000 0.309 157 G C 0.209 175.104 174.900 -0.008 0.000 1.575 157 G CA 0.086 45.196 45.100 0.017 0.000 0.913 157 G HN 0.835 nan 8.290 nan 0.000 0.623 158 G N -0.732 108.062 108.800 -0.011 0.000 2.136 158 G HA2 0.019 3.682 3.960 -0.495 0.000 0.242 158 G HA3 0.019 3.682 3.960 -0.495 0.000 0.242 158 G C 0.162 175.020 174.900 -0.070 0.000 0.989 158 G CA 0.433 45.508 45.100 -0.040 0.000 0.682 158 G HN 1.599 nan 8.290 nan 0.000 0.522 159 V N 1.287 121.186 119.914 -0.025 0.000 2.435 159 V HA 0.703 4.526 4.120 -0.495 0.000 0.290 159 V C 0.473 176.599 176.094 0.054 0.000 1.030 159 V CA -0.671 61.625 62.300 -0.006 0.000 0.881 159 V CB 1.816 33.694 31.823 0.092 0.000 0.983 159 V HN 0.287 nan 8.190 nan 0.000 0.445 160 L N 5.280 126.537 121.223 0.058 0.000 2.376 160 L HA 0.601 4.644 4.340 -0.495 0.000 0.275 160 L C -0.673 176.267 176.870 0.117 0.000 0.987 160 L CA -0.526 54.366 54.840 0.087 0.000 0.828 160 L CB 1.934 44.027 42.059 0.057 0.000 1.249 160 L HN 0.595 nan 8.230 nan 0.000 0.409 161 N N 1.636 120.428 118.700 0.153 0.000 2.370 161 N HA 0.487 4.930 4.740 -0.495 0.000 0.303 161 N C -0.969 174.658 175.510 0.195 0.000 1.103 161 N CA -0.395 52.724 53.050 0.116 0.000 0.848 161 N CB 2.432 40.983 38.487 0.107 0.000 1.235 161 N HN 0.409 nan 8.380 nan 0.000 0.496 162 S N 1.113 116.869 115.700 0.093 0.000 2.619 162 S HA 0.450 4.623 4.470 -0.495 0.000 0.280 162 S C -1.520 173.190 174.600 0.185 0.000 1.150 162 S CA -0.763 57.578 58.200 0.234 0.000 0.978 162 S CB 0.630 63.929 63.200 0.166 0.000 1.041 162 S HN 0.418 nan 8.310 nan 0.000 0.485 163 W N 3.498 124.875 121.300 0.128 0.000 2.449 163 W HA 0.352 4.715 4.660 -0.495 0.000 0.331 163 W C 0.863 177.456 176.519 0.123 0.000 1.119 163 W CA -0.711 56.721 57.345 0.145 0.000 1.240 163 W CB 1.905 31.438 29.460 0.122 0.000 1.251 163 W HN 0.773 nan 8.180 nan 0.000 0.576 164 T N -0.936 113.809 114.554 0.318 0.000 2.824 164 T HA 0.223 4.276 4.350 -0.495 0.000 0.277 164 T C -0.265 174.592 174.700 0.262 0.000 0.975 164 T CA -0.508 61.715 62.100 0.204 0.000 0.966 164 T CB 1.467 70.388 68.868 0.088 0.000 1.054 164 T HN 0.159 nan 8.240 nan 0.000 0.533 165 D N -0.230 120.263 120.400 0.156 0.000 2.451 165 D HA 0.251 4.594 4.640 -0.495 0.000 0.259 165 D C 0.084 176.311 176.300 -0.122 0.000 1.201 165 D CA -0.368 53.716 54.000 0.140 0.000 1.028 165 D CB 0.561 41.443 40.800 0.138 0.000 1.095 165 D HN 0.673 nan 8.370 nan 0.000 0.539 166 Q N 0.606 120.150 119.800 -0.427 0.000 2.337 166 Q HA 0.024 4.067 4.340 -0.495 0.000 0.270 166 Q C -0.899 174.551 176.000 -0.917 0.000 1.002 166 Q CA -0.126 55.028 55.803 -1.082 0.000 0.888 166 Q CB 0.624 28.618 28.738 -1.241 0.000 1.222 166 Q HN 0.353 nan 8.270 nan 0.000 0.400 167 D N 1.124 121.112 120.400 -0.687 0.000 2.383 167 D HA -0.022 4.321 4.640 -0.495 0.000 0.252 167 D C 0.935 177.059 176.300 -0.293 0.000 1.166 167 D CA 0.450 54.230 54.000 -0.367 0.000 0.879 167 D CB 0.875 41.521 40.800 -0.256 0.000 1.164 167 D HN 0.600 nan 8.370 nan 0.000 0.462 168 S N 3.646 119.364 115.700 0.029 0.000 2.442 168 S HA -0.183 3.990 4.470 -0.495 0.000 0.236 168 S C 1.582 176.271 174.600 0.148 0.000 1.007 168 S CA 0.745 59.152 58.200 0.345 0.000 0.965 168 S CB -0.019 63.379 63.200 0.329 0.000 0.773 168 S HN 0.521 nan 8.310 nan 0.000 0.504 169 K N 1.094 121.514 120.400 0.034 0.000 2.108 169 K HA -0.007 4.016 4.320 -0.495 0.000 0.204 169 K C 1.205 177.789 176.600 -0.027 0.000 1.036 169 K CA 1.297 57.590 56.287 0.010 0.000 0.965 169 K CB -0.076 32.425 32.500 0.001 0.000 0.804 169 K HN 0.544 nan 8.250 nan 0.000 0.454 170 D N -0.986 119.374 120.400 -0.066 0.000 2.369 170 D HA 0.051 4.394 4.640 -0.495 0.000 0.211 170 D C -0.033 176.184 176.300 -0.138 0.000 1.077 170 D CA 0.140 54.090 54.000 -0.083 0.000 0.842 170 D CB 0.575 41.336 40.800 -0.066 0.000 0.947 170 D HN 0.016 nan 8.370 nan 0.000 0.509 171 S N -1.024 114.556 115.700 -0.201 0.000 3.380 171 S HA -0.200 3.973 4.470 -0.495 0.000 0.300 171 S C 0.678 175.070 174.600 -0.346 0.000 1.255 171 S CA 1.139 59.152 58.200 -0.311 0.000 0.963 171 S CB -2.585 60.467 63.200 -0.247 0.000 1.106 171 S HN 0.858 nan 8.310 nan 0.000 0.629 172 T N -1.407 112.970 114.554 -0.296 0.000 2.849 172 T HA 0.739 4.793 4.350 -0.495 0.000 0.276 172 T C -0.188 174.213 174.700 -0.498 0.000 0.971 172 T CA -0.517 61.444 62.100 -0.231 0.000 0.949 172 T CB 0.889 69.685 68.868 -0.121 0.000 1.093 172 T HN 0.185 nan 8.240 nan 0.000 0.545 173 Y N -1.138 118.904 120.300 -0.431 0.000 2.598 173 Y HA 0.681 4.934 4.550 -0.496 0.000 0.340 173 Y C 0.388 175.842 175.900 -0.744 0.000 1.038 173 Y CA -0.880 56.893 58.100 -0.545 0.000 1.100 173 Y CB 2.655 40.756 38.460 -0.599 0.000 1.281 173 Y HN 0.793 nan 8.280 nan 0.000 0.488 174 S N 1.453 117.044 115.700 -0.182 0.000 2.588 174 S HA 0.788 4.961 4.470 -0.495 0.000 0.275 174 S C -1.411 173.278 174.600 0.148 0.000 1.130 174 S CA -0.857 57.369 58.200 0.043 0.000 0.855 174 S CB 1.954 65.156 63.200 0.003 0.000 1.116 174 S HN 0.586 nan 8.310 nan 0.000 0.472 175 M N 0.487 120.191 119.600 0.173 0.000 2.421 175 M HA 0.766 4.949 4.480 -0.495 0.000 0.287 175 M C -1.147 175.135 176.300 -0.031 0.000 1.183 175 M CA -0.333 54.878 55.300 -0.149 0.000 0.916 175 M CB 2.069 34.197 32.600 -0.787 0.000 1.701 175 M HN 0.392 nan 8.290 nan 0.000 0.470 176 S N 1.567 117.266 115.700 -0.002 0.000 2.472 176 S HA 0.825 4.998 4.470 -0.495 0.000 0.303 176 S C -1.288 173.354 174.600 0.069 0.000 1.099 176 S CA -0.449 57.864 58.200 0.188 0.000 1.077 176 S CB 1.372 64.770 63.200 0.331 0.000 1.031 176 S HN 0.921 nan 8.310 nan 0.000 0.487 177 S N 3.132 118.911 115.700 0.131 0.000 2.605 177 S HA 0.643 4.816 4.470 -0.495 0.000 0.308 177 S C -1.009 173.793 174.600 0.337 0.000 1.113 177 S CA -0.435 57.900 58.200 0.226 0.000 1.049 177 S CB 1.043 64.408 63.200 0.274 0.000 1.001 177 S HN 0.750 nan 8.310 nan 0.000 0.480 178 T N 5.524 120.183 114.554 0.175 0.000 2.786 178 T HA 0.424 4.477 4.350 -0.495 0.000 0.283 178 T C -0.758 173.808 174.700 -0.224 0.000 0.992 178 T CA -0.455 61.642 62.100 -0.007 0.000 0.954 178 T CB 0.934 69.785 68.868 -0.028 0.000 0.934 178 T HN 0.621 nan 8.240 nan 0.000 0.440 179 L N 3.757 124.624 121.223 -0.593 0.000 2.280 179 L HA 0.515 4.558 4.340 -0.495 0.000 0.287 179 L C -0.518 176.090 176.870 -0.435 0.000 1.023 179 L CA -0.327 54.063 54.840 -0.750 0.000 0.819 179 L CB 0.985 42.149 42.059 -1.490 0.000 1.212 179 L HN 0.619 nan 8.230 nan 0.000 0.420 180 T N 6.067 120.462 114.554 -0.266 0.000 2.797 180 T HA 0.646 4.699 4.350 -0.495 0.000 0.279 180 T C -0.196 174.430 174.700 -0.122 0.000 0.991 180 T CA -0.300 61.692 62.100 -0.181 0.000 0.979 180 T CB 1.445 70.240 68.868 -0.122 0.000 0.943 180 T HN 0.405 nan 8.240 nan 0.000 0.444 181 L N 1.472 122.638 121.223 -0.095 0.000 2.250 181 L HA 0.690 4.734 4.340 -0.495 0.000 0.252 181 L C 0.672 177.539 176.870 -0.005 0.000 1.054 181 L CA -1.437 53.391 54.840 -0.020 0.000 0.856 181 L CB 1.791 43.880 42.059 0.050 0.000 1.443 181 L HN 0.612 nan 8.230 nan 0.000 0.427 182 T N -3.321 111.255 114.554 0.036 0.000 2.882 182 T HA 0.177 4.230 4.350 -0.495 0.000 0.287 182 T C 0.738 175.485 174.700 0.079 0.000 1.014 182 T CA -0.574 61.548 62.100 0.037 0.000 1.049 182 T CB 1.546 70.439 68.868 0.042 0.000 1.001 182 T HN 0.749 nan 8.240 nan 0.000 0.525 183 K N 0.583 121.023 120.400 0.068 0.000 2.103 183 K HA -0.194 3.829 4.320 -0.495 0.000 0.207 183 K C 1.290 177.982 176.600 0.153 0.000 1.048 183 K CA 1.777 58.139 56.287 0.124 0.000 0.930 183 K CB -0.315 32.233 32.500 0.079 0.000 0.716 183 K HN 0.605 nan 8.250 nan 0.000 0.444 184 D N 1.053 121.511 120.400 0.096 0.000 2.092 184 D HA -0.180 4.163 4.640 -0.495 0.000 0.193 184 D C 1.839 178.196 176.300 0.095 0.000 0.994 184 D CA 1.182 55.227 54.000 0.075 0.000 0.828 184 D CB -0.177 40.652 40.800 0.049 0.000 0.963 184 D HN 0.357 nan 8.370 nan 0.000 0.450 185 E N -0.630 119.648 120.200 0.129 0.000 2.150 185 E HA -0.178 3.875 4.350 -0.495 0.000 0.193 185 E C 2.035 178.812 176.600 0.295 0.000 0.985 185 E CA 0.391 56.905 56.400 0.190 0.000 0.814 185 E CB -0.079 29.731 29.700 0.184 0.000 0.752 185 E HN 0.334 nan 8.360 nan 0.000 0.466 186 Y N 1.814 122.204 120.300 0.149 0.000 2.145 186 Y HA -0.161 4.092 4.550 -0.495 0.000 0.286 186 Y C 1.599 177.629 175.900 0.218 0.000 1.145 186 Y CA 1.736 59.935 58.100 0.164 0.000 1.148 186 Y CB -0.059 38.397 38.460 -0.007 0.000 0.981 186 Y HN -0.027 nan 8.280 nan 0.000 0.507 187 E N 0.072 120.229 120.200 -0.072 0.000 2.511 187 E HA -0.078 3.975 4.350 -0.495 0.000 0.196 187 E C 1.571 178.103 176.600 -0.114 0.000 1.066 187 E CA 0.376 56.676 56.400 -0.167 0.000 0.871 187 E CB -0.045 29.639 29.700 -0.027 0.000 0.863 187 E HN 0.586 nan 8.360 nan 0.000 0.520 188 R N 0.122 120.563 120.500 -0.099 0.000 2.393 188 R HA 0.120 4.163 4.340 -0.495 0.000 0.244 188 R C 0.193 176.227 176.300 -0.443 0.000 0.920 188 R CA 0.057 56.019 56.100 -0.230 0.000 1.076 188 R CB 0.248 30.404 30.300 -0.240 0.000 1.119 188 R HN 0.054 nan 8.270 nan 0.000 0.524 189 H N -0.571 118.464 119.070 -0.058 0.000 2.855 189 H HA 0.220 4.479 4.556 -0.495 0.000 0.363 189 H C -0.519 174.739 175.328 -0.116 0.000 1.185 189 H CA -0.839 55.145 56.048 -0.107 0.000 1.174 189 H CB 2.311 31.982 29.762 -0.152 0.000 1.857 189 H HN -0.016 nan 8.280 nan 0.000 0.565 190 N N -0.206 118.461 118.700 -0.054 0.000 2.742 190 N HA -0.081 4.362 4.740 -0.495 0.000 0.233 190 N C -0.090 175.343 175.510 -0.129 0.000 1.033 190 N CA 0.337 53.358 53.050 -0.049 0.000 0.993 190 N CB 0.507 38.969 38.487 -0.041 0.000 1.544 190 N HN 0.416 nan 8.380 nan 0.000 0.459 191 S N -0.338 115.187 115.700 -0.292 0.000 2.499 191 S HA 0.376 4.549 4.470 -0.495 0.000 0.279 191 S C -1.302 172.906 174.600 -0.652 0.000 1.219 191 S CA -0.547 57.450 58.200 -0.339 0.000 1.062 191 S CB 0.217 63.289 63.200 -0.212 0.000 0.978 191 S HN 0.226 nan 8.310 nan 0.000 0.489 192 Y N 2.001 122.043 120.300 -0.430 0.000 2.326 192 Y HA 0.453 4.706 4.550 -0.495 0.000 0.331 192 Y C 0.446 176.220 175.900 -0.209 0.000 0.962 192 Y CA -0.578 57.333 58.100 -0.315 0.000 1.167 192 Y CB 2.375 40.548 38.460 -0.478 0.000 1.148 192 Y HN 0.674 nan 8.280 nan 0.000 0.463 193 T N 2.629 117.214 114.554 0.052 0.000 2.841 193 T HA 0.367 4.420 4.350 -0.495 0.000 0.283 193 T C -1.274 173.352 174.700 -0.123 0.000 1.000 193 T CA -0.605 61.481 62.100 -0.023 0.000 0.977 193 T CB 1.147 69.969 68.868 -0.077 0.000 0.979 193 T HN 0.729 nan 8.240 nan 0.000 0.446 194 c N 4.162 122.559 118.600 -0.339 0.000 2.316 194 c HA 0.616 4.889 4.570 -0.495 0.000 0.324 194 c C -0.434 173.399 174.090 -0.429 0.000 1.226 194 c CA -0.488 55.401 56.329 -0.735 0.000 1.450 194 c CB -0.809 41.145 42.510 -0.927 0.000 2.123 194 c HN 0.940 nan 8.230 nan 0.000 0.454 195 E N 3.972 123.943 120.200 -0.382 0.000 2.165 195 E HA 0.610 4.663 4.350 -0.495 0.000 0.266 195 E C -0.506 175.960 176.600 -0.223 0.000 0.889 195 E CA -0.254 56.004 56.400 -0.237 0.000 0.756 195 E CB 1.966 31.570 29.700 -0.159 0.000 1.131 195 E HN 0.867 nan 8.360 nan 0.000 0.411 196 A N 2.438 125.145 122.820 -0.187 0.000 2.304 196 A HA 0.520 4.543 4.320 -0.495 0.000 0.323 196 A C -0.078 177.446 177.584 -0.101 0.000 1.195 196 A CA -0.680 51.255 52.037 -0.171 0.000 0.826 196 A CB 0.842 19.712 19.000 -0.217 0.000 1.184 196 A HN 0.550 nan 8.150 nan 0.000 0.496 197 T N 0.378 114.893 114.554 -0.065 0.000 2.770 197 T HA 0.629 4.683 4.350 -0.495 0.000 0.283 197 T C -0.686 174.034 174.700 0.034 0.000 0.988 197 T CA -0.375 61.714 62.100 -0.019 0.000 0.957 197 T CB 0.671 69.527 68.868 -0.021 0.000 0.930 197 T HN 0.835 nan 8.240 nan 0.000 0.443 198 H N 1.376 120.400 119.070 -0.077 0.000 2.895 198 H HA 0.436 4.695 4.556 -0.496 0.000 0.373 198 H C 1.038 176.351 175.328 -0.025 0.000 1.174 198 H CA -0.926 55.083 56.048 -0.066 0.000 1.144 198 H CB 2.312 32.012 29.762 -0.103 0.000 1.793 198 H HN 0.651 nan 8.280 nan 0.000 0.551 199 K N 0.771 120.854 120.400 -0.528 0.000 2.228 199 K HA -0.176 3.847 4.320 -0.495 0.000 0.205 199 K C 0.966 177.489 176.600 -0.128 0.000 1.045 199 K CA 2.176 58.268 56.287 -0.325 0.000 0.931 199 K CB -0.239 32.017 32.500 -0.406 0.000 0.727 199 K HN 0.755 nan 8.250 nan 0.000 0.458 200 T N -2.485 112.074 114.554 0.008 0.000 3.113 200 T HA -0.034 4.019 4.350 -0.495 0.000 0.263 200 T C 0.798 175.552 174.700 0.091 0.000 1.143 200 T CA 0.791 62.977 62.100 0.144 0.000 1.090 200 T CB -0.005 69.048 68.868 0.308 0.000 0.922 200 T HN 0.202 nan 8.240 nan 0.000 0.521 201 T N 0.843 115.435 114.554 0.062 0.000 2.956 201 T HA 0.425 4.478 4.350 -0.495 0.000 0.312 201 T C 0.732 175.440 174.700 0.012 0.000 1.151 201 T CA -0.106 62.015 62.100 0.035 0.000 1.024 201 T CB 1.827 70.716 68.868 0.035 0.000 1.140 201 T HN 0.161 nan 8.240 nan 0.000 0.473 202 T N 0.529 115.086 114.554 0.005 0.000 3.129 202 T HA 0.301 4.354 4.350 -0.495 0.000 0.251 202 T C 0.795 175.491 174.700 -0.007 0.000 1.117 202 T CA 0.288 62.386 62.100 -0.004 0.000 1.034 202 T CB -0.340 68.525 68.868 -0.004 0.000 0.968 202 T HN 0.731 nan 8.240 nan 0.000 0.526 203 S N 0.357 116.054 115.700 -0.006 0.000 2.599 203 S HA 0.731 4.904 4.470 -0.495 0.000 0.294 203 S C -3.367 171.222 174.600 -0.018 0.000 1.094 203 S CA -1.847 56.345 58.200 -0.013 0.000 0.931 203 S CB 1.775 64.967 63.200 -0.012 0.000 1.093 203 S HN -0.050 nan 8.310 nan 0.000 0.488 204 P HA 0.311 nan 4.420 nan 0.000 0.269 204 P C -0.894 176.378 177.300 -0.048 0.000 1.209 204 P CA -0.253 62.821 63.100 -0.044 0.000 0.776 204 P CB 0.230 31.895 31.700 -0.057 0.000 0.876 205 I N 2.856 123.389 120.570 -0.061 0.000 2.291 205 I HA 0.198 4.071 4.170 -0.495 0.000 0.290 205 I C 0.564 176.627 176.117 -0.091 0.000 1.050 205 I CA -0.750 60.512 61.300 -0.063 0.000 1.245 205 I CB 0.643 38.603 38.000 -0.068 0.000 1.405 205 I HN 0.118 nan 8.210 nan 0.000 0.478 206 V N 3.924 123.791 119.914 -0.079 0.000 2.975 206 V HA 0.775 4.598 4.120 -0.495 0.000 0.318 206 V C -0.517 175.527 176.094 -0.083 0.000 1.077 206 V CA -0.577 61.666 62.300 -0.095 0.000 1.000 206 V CB 2.087 33.863 31.823 -0.079 0.000 1.066 206 V HN 0.645 nan 8.190 nan 0.000 0.452 207 K N 1.045 121.388 120.400 -0.095 0.000 2.561 207 K HA 0.773 4.796 4.320 -0.495 0.000 0.254 207 K C -1.064 175.513 176.600 -0.038 0.000 0.942 207 K CA 0.184 56.433 56.287 -0.062 0.000 0.818 207 K CB 1.951 34.404 32.500 -0.080 0.000 1.306 207 K HN 1.222 nan 8.250 nan 0.000 0.435 208 S N 2.326 118.037 115.700 0.019 0.000 2.625 208 S HA 0.896 5.069 4.470 -0.495 0.000 0.271 208 S C -1.961 172.729 174.600 0.150 0.000 1.161 208 S CA -0.694 57.527 58.200 0.035 0.000 0.820 208 S CB 0.488 63.665 63.200 -0.039 0.000 1.137 208 S HN 0.510 nan 8.310 nan 0.000 0.470 209 F N 0.620 120.627 119.950 0.095 0.000 2.654 209 F HA 0.709 4.939 4.527 -0.495 0.000 0.308 209 F C -1.205 174.684 175.800 0.147 0.000 1.108 209 F CA -0.976 57.081 58.000 0.095 0.000 0.957 209 F CB 0.760 39.812 39.000 0.086 0.000 1.309 209 F HN 0.408 nan 8.300 nan 0.000 0.446 210 N N 1.156 120.008 118.700 0.254 0.000 2.417 210 N HA 0.344 4.787 4.740 -0.495 0.000 0.300 210 N C -0.140 175.578 175.510 0.348 0.000 1.102 210 N CA -0.825 52.322 53.050 0.162 0.000 0.886 210 N CB 2.134 40.674 38.487 0.088 0.000 1.203 210 N HN 0.708 nan 8.380 nan 0.000 0.496 211 R N 1.047 121.708 120.500 0.269 0.000 3.345 211 R HA -0.003 4.040 4.340 -0.495 0.000 0.211 211 R C 0.132 176.537 176.300 0.174 0.000 1.921 211 R CA 0.251 56.512 56.100 0.268 0.000 1.609 211 R CB -0.620 29.753 30.300 0.121 0.000 1.039 211 R HN 0.472 nan 8.270 nan 0.000 0.537 212 N N 0.127 118.933 118.700 0.177 0.000 2.236 212 N HA -0.036 4.407 4.740 -0.495 0.000 0.196 212 N C -0.478 175.109 175.510 0.129 0.000 1.114 212 N CA -0.098 53.020 53.050 0.113 0.000 0.859 212 N CB 0.554 39.094 38.487 0.089 0.000 0.982 212 N HN 0.192 nan 8.380 nan 0.000 0.493 213 E N 0.590 120.924 120.200 0.223 0.000 2.389 213 E HA -0.204 3.849 4.350 -0.495 0.000 0.243 213 E C 0.438 177.061 176.600 0.037 0.000 1.154 213 E CA 0.191 56.700 56.400 0.181 0.000 0.723 213 E CB -2.089 27.654 29.700 0.072 0.000 1.261 213 E HN 0.674 nan 8.360 nan 0.000 0.390 214 C N 0.000 119.401 119.300 0.168 0.000 2.653 214 C HA 0.000 4.163 4.460 -0.495 0.000 0.325 214 C CA 0.000 59.081 59.018 0.104 0.000 1.963 214 C CB 0.000 27.828 27.740 0.147 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568