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 3d0l_1_B DATA FIRST_RESID 1 DATA SEQUENCE RITLKESGPP LVKPTQTLTL TcSFSGFSLS DFGVGWIRQP PGKALEWLAI DATA SEQUENCE IYSDDDKRYS PSLNTRLTIT KDTSKNQVVL VVSPVDTATY FcAHRRGPTM DATA SEQUENCE DVWGQGITVT ISSTSTKGPS VFPLAPXXXX XXXGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYTcNVNH DATA SEQUENCE KPSNTKVDKR VEP 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.327 176.300 0.045 0.000 0.893 1 R CA 0.000 56.118 56.100 0.029 0.000 0.921 1 R CB 0.000 30.310 30.300 0.016 0.000 0.687 2 I N 4.109 124.697 120.570 0.030 0.000 2.371 2 I HA 0.296 4.464 4.170 -0.003 0.000 0.290 2 I C -0.139 176.028 176.117 0.082 0.000 1.028 2 I CA -0.033 61.307 61.300 0.067 0.000 1.345 2 I CB 1.574 39.515 38.000 -0.098 0.000 1.407 2 I HN 0.574 nan 8.210 nan 0.000 0.501 3 T N 4.684 119.319 114.554 0.135 0.000 2.916 3 T HA 0.762 5.110 4.350 -0.003 0.000 0.298 3 T C -0.833 173.971 174.700 0.173 0.000 1.031 3 T CA -0.811 61.364 62.100 0.125 0.000 0.993 3 T CB 1.661 70.582 68.868 0.089 0.000 1.045 3 T HN 0.230 nan 8.240 nan 0.000 0.454 4 L N 1.774 123.094 121.223 0.163 0.000 2.370 4 L HA 0.860 5.198 4.340 -0.003 0.000 0.266 4 L C -0.407 176.538 176.870 0.125 0.000 1.002 4 L CA -0.810 54.132 54.840 0.170 0.000 0.818 4 L CB 2.305 44.452 42.059 0.146 0.000 1.325 4 L HN 0.894 nan 8.230 nan 0.000 0.418 5 K N 0.994 121.457 120.400 0.106 0.000 2.535 5 K HA 0.584 4.902 4.320 -0.003 0.000 0.251 5 K C -1.439 175.225 176.600 0.107 0.000 0.942 5 K CA -0.509 55.838 56.287 0.100 0.000 0.798 5 K CB 1.629 34.177 32.500 0.080 0.000 1.267 5 K HN 0.483 nan 8.250 nan 0.000 0.434 6 E N 1.236 121.517 120.200 0.135 0.000 2.301 6 E HA 0.415 4.763 4.350 -0.003 0.000 0.275 6 E C -0.990 175.705 176.600 0.159 0.000 1.030 6 E CA -0.395 56.130 56.400 0.209 0.000 0.852 6 E CB 1.636 31.505 29.700 0.282 0.000 1.060 6 E HN 0.589 nan 8.360 nan 0.000 0.401 7 S N 0.443 116.239 115.700 0.160 0.000 2.546 7 S HA 0.942 5.410 4.470 -0.003 0.000 0.274 7 S C -0.028 174.606 174.600 0.056 0.000 1.121 7 S CA -0.372 57.881 58.200 0.087 0.000 0.887 7 S CB 2.094 65.331 63.200 0.062 0.000 1.094 7 S HN 0.792 nan 8.310 nan 0.000 0.474 8 G N 0.785 109.597 108.800 0.021 0.000 2.344 8 G HA2 0.487 4.445 3.960 -0.003 0.000 0.282 8 G HA3 0.487 4.445 3.960 -0.003 0.000 0.282 8 G C -3.481 171.410 174.900 -0.016 0.000 1.281 8 G CA -0.558 44.532 45.100 -0.017 0.000 0.877 8 G HN 0.773 nan 8.290 nan 0.000 0.494 9 P HA 0.413 nan 4.420 nan 0.000 0.292 9 P C -2.372 174.925 177.300 -0.005 0.000 1.287 9 P CA -1.376 61.715 63.100 -0.015 0.000 0.800 9 P CB 2.282 33.969 31.700 -0.022 0.000 0.945 10 P HA 0.095 nan 4.420 nan 0.000 0.227 10 P C -0.126 177.214 177.300 0.067 0.000 1.161 10 P CA 0.761 63.885 63.100 0.039 0.000 0.788 10 P CB 0.301 32.022 31.700 0.035 0.000 0.822 11 L N -0.335 120.931 121.223 0.072 0.000 2.343 11 L HA 0.358 4.697 4.340 -0.003 0.000 0.278 11 L C -0.419 176.495 176.870 0.072 0.000 0.996 11 L CA -0.671 54.241 54.840 0.120 0.000 0.831 11 L CB 1.811 43.977 42.059 0.177 0.000 1.232 11 L HN -0.321 nan 8.230 nan 0.000 0.413 12 V N 2.854 122.803 119.914 0.058 0.000 2.914 12 V HA 0.539 4.657 4.120 -0.003 0.000 0.314 12 V C -0.140 175.960 176.094 0.009 0.000 1.084 12 V CA -1.088 61.220 62.300 0.014 0.000 0.963 12 V CB 2.683 34.493 31.823 -0.021 0.000 1.025 12 V HN 0.549 nan 8.190 nan 0.000 0.432 13 K N 3.216 123.609 120.400 -0.013 0.000 2.156 13 K HA 0.481 4.800 4.320 -0.003 0.000 0.271 13 K C -2.681 173.899 176.600 -0.034 0.000 0.995 13 K CA -1.804 54.465 56.287 -0.030 0.000 0.890 13 K CB 1.524 34.003 32.500 -0.036 0.000 1.073 13 K HN 0.359 nan 8.250 nan 0.000 0.454 14 P HA -0.122 nan 4.420 nan 0.000 0.263 14 P C -0.394 176.885 177.300 -0.035 0.000 1.168 14 P CA 0.970 64.048 63.100 -0.036 0.000 0.759 14 P CB 0.483 32.157 31.700 -0.044 0.000 0.782 15 T N -0.463 114.072 114.554 -0.032 0.000 10.716 15 T HA -0.227 4.121 4.350 -0.003 0.000 0.368 15 T C 0.648 175.327 174.700 -0.035 0.000 1.780 15 T CA 1.086 63.166 62.100 -0.032 0.000 2.855 15 T CB -1.571 67.278 68.868 -0.031 0.000 2.435 15 T HN 0.532 nan 8.240 nan 0.000 0.858 16 Q N 1.148 120.926 119.800 -0.036 0.000 2.651 16 Q HA 0.388 4.726 4.340 -0.003 0.000 0.224 16 Q C 0.093 176.064 176.000 -0.049 0.000 1.094 16 Q CA 0.579 56.358 55.803 -0.040 0.000 1.018 16 Q CB 0.315 29.032 28.738 -0.036 0.000 1.292 16 Q HN 0.338 nan 8.270 nan 0.000 0.588 17 T N 1.445 115.965 114.554 -0.056 0.000 2.794 17 T HA 0.386 4.735 4.350 -0.003 0.000 0.280 17 T C -0.998 173.647 174.700 -0.091 0.000 0.987 17 T CA -0.595 61.461 62.100 -0.073 0.000 0.993 17 T CB 0.621 69.447 68.868 -0.069 0.000 0.939 17 T HN 0.248 nan 8.240 nan 0.000 0.449 18 L N 4.176 125.324 121.223 -0.125 0.000 2.264 18 L HA 0.567 4.905 4.340 -0.003 0.000 0.289 18 L C -0.269 176.478 176.870 -0.206 0.000 1.044 18 L CA 0.257 54.993 54.840 -0.172 0.000 0.807 18 L CB 0.916 42.836 42.059 -0.233 0.000 1.192 18 L HN 0.549 nan 8.230 nan 0.000 0.425 19 T N 6.678 121.121 114.554 -0.184 0.000 2.786 19 T HA 0.613 4.961 4.350 -0.003 0.000 0.283 19 T C -0.419 174.158 174.700 -0.204 0.000 0.992 19 T CA -0.283 61.705 62.100 -0.186 0.000 0.954 19 T CB 0.807 69.605 68.868 -0.116 0.000 0.934 19 T HN 0.459 nan 8.240 nan 0.000 0.440 20 L N 2.612 123.662 121.223 -0.289 0.000 2.342 20 L HA 0.691 5.030 4.340 -0.003 0.000 0.271 20 L C 0.032 176.850 176.870 -0.087 0.000 1.008 20 L CA -0.782 53.903 54.840 -0.259 0.000 0.818 20 L CB 2.333 44.049 42.059 -0.570 0.000 1.296 20 L HN 0.561 nan 8.230 nan 0.000 0.427 21 T N 0.315 114.953 114.554 0.139 0.000 2.861 21 T HA 0.264 4.613 4.350 -0.003 0.000 0.287 21 T C -1.150 173.788 174.700 0.397 0.000 1.003 21 T CA -0.386 61.863 62.100 0.249 0.000 0.977 21 T CB 1.696 70.630 68.868 0.109 0.000 0.996 21 T HN 0.591 nan 8.240 nan 0.000 0.448 22 c N 3.614 122.455 118.600 0.401 0.000 2.264 22 c HA 0.674 5.242 4.570 -0.003 0.000 0.322 22 c C 0.191 174.363 174.090 0.138 0.000 1.210 22 c CA -0.367 56.090 56.329 0.214 0.000 1.539 22 c CB -1.282 41.234 42.510 0.010 0.000 2.167 22 c HN 0.894 nan 8.230 nan 0.000 0.463 23 S N 5.628 121.363 115.700 0.058 0.000 2.480 23 S HA 0.809 5.277 4.470 -0.003 0.000 0.286 23 S C -0.582 173.999 174.600 -0.031 0.000 1.180 23 S CA -0.359 57.783 58.200 -0.097 0.000 1.075 23 S CB 0.665 63.816 63.200 -0.082 0.000 0.996 23 S HN 0.738 nan 8.310 nan 0.000 0.487 24 F N -0.200 119.684 119.950 -0.110 0.000 2.650 24 F HA 0.930 5.456 4.527 -0.002 0.000 0.320 24 F C -0.359 175.291 175.800 -0.250 0.000 1.091 24 F CA -1.196 56.702 58.000 -0.171 0.000 0.962 24 F CB 1.199 40.041 39.000 -0.263 0.000 1.363 24 F HN 0.521 nan 8.300 nan 0.000 0.482 25 S N -1.036 114.717 115.700 0.088 0.000 2.543 25 S HA 0.633 5.101 4.470 -0.003 0.000 0.274 25 S C -0.219 174.421 174.600 0.067 0.000 1.149 25 S CA -0.330 57.877 58.200 0.011 0.000 0.866 25 S CB 0.998 64.187 63.200 -0.017 0.000 1.111 25 S HN 2.533 nan 8.310 nan 0.000 0.457 26 G N 0.453 109.291 108.800 0.063 0.000 2.184 26 G HA2 0.091 4.049 3.960 -0.003 0.000 0.206 26 G HA3 0.091 4.049 3.960 -0.003 0.000 0.206 26 G C -0.245 174.787 174.900 0.220 0.000 0.995 26 G CA 0.345 45.515 45.100 0.117 0.000 0.651 26 G HN 2.198 nan 8.290 nan 0.000 0.511 27 F N -0.172 119.838 119.950 0.100 0.000 2.746 27 F HA 0.727 5.253 4.527 -0.001 0.000 0.311 27 F C -0.606 175.296 175.800 0.170 0.000 1.135 27 F CA -0.751 57.296 58.000 0.078 0.000 0.954 27 F CB 0.710 39.710 39.000 -0.001 0.000 1.276 27 F HN 0.776 nan 8.300 nan 0.000 0.440 28 S N 2.803 118.664 115.700 0.269 0.000 2.600 28 S HA 0.603 5.072 4.470 -0.003 0.000 0.300 28 S C -0.380 174.389 174.600 0.282 0.000 1.087 28 S CA -0.822 57.507 58.200 0.215 0.000 0.965 28 S CB 1.905 65.206 63.200 0.168 0.000 1.089 28 S HN 0.865 nan 8.310 nan 0.000 0.496 29 L N 2.536 123.909 121.223 0.250 0.000 2.650 29 L HA 0.169 4.508 4.340 -0.003 0.000 0.235 29 L C 2.090 179.052 176.870 0.154 0.000 1.149 29 L CA 1.085 56.045 54.840 0.201 0.000 0.887 29 L CB -1.185 41.000 42.059 0.211 0.000 1.021 29 L HN 1.014 nan 8.230 nan 0.000 0.441 30 S N -3.226 112.567 115.700 0.156 0.000 2.517 30 S HA 0.085 4.553 4.470 -0.003 0.000 0.214 30 S C 0.476 175.163 174.600 0.144 0.000 0.991 30 S CA -0.551 57.728 58.200 0.131 0.000 0.906 30 S CB 0.029 63.297 63.200 0.114 0.000 0.789 30 S HN 0.265 nan 8.310 nan 0.000 0.513 31 D N 2.475 122.970 120.400 0.159 0.000 2.425 31 D HA 0.188 4.826 4.640 -0.003 0.000 0.247 31 D C -0.234 176.159 176.300 0.155 0.000 1.147 31 D CA -0.264 53.835 54.000 0.165 0.000 0.879 31 D CB 0.122 41.025 40.800 0.172 0.000 1.179 31 D HN 0.291 nan 8.370 nan 0.000 0.456 32 F N 1.569 121.543 119.950 0.041 0.000 2.635 32 F HA 0.167 4.692 4.527 -0.004 0.000 0.379 32 F C 1.766 177.569 175.800 0.004 0.000 1.094 32 F CA 1.231 59.243 58.000 0.019 0.000 1.300 32 F CB 0.330 39.333 39.000 0.006 0.000 1.035 32 F HN 0.597 nan 8.300 nan 0.000 0.581 33 G N 3.514 111.736 108.800 -0.964 0.000 2.216 33 G HA2 -0.300 3.659 3.960 -0.003 0.000 0.269 33 G HA3 -0.300 3.659 3.960 -0.003 0.000 0.269 33 G C 0.336 175.090 174.900 -0.243 0.000 0.981 33 G CA 0.379 45.049 45.100 -0.717 0.000 0.658 33 G HN 0.780 nan 8.290 nan 0.000 0.539 34 V N 0.137 119.957 119.914 -0.157 0.000 3.332 34 V HA 0.529 4.647 4.120 -0.003 0.000 0.305 34 V C 1.190 177.216 176.094 -0.113 0.000 1.114 34 V CA 1.037 63.224 62.300 -0.188 0.000 1.194 34 V CB 1.247 32.976 31.823 -0.156 0.000 1.027 34 V HN 1.378 nan 8.190 nan 0.000 0.492 35 G N 0.913 109.447 108.800 -0.443 0.000 2.523 35 G HA2 0.499 4.458 3.960 -0.003 0.000 0.291 35 G HA3 0.499 4.458 3.960 -0.003 0.000 0.291 35 G C -2.401 172.203 174.900 -0.494 0.000 1.450 35 G CA -0.795 44.080 45.100 -0.374 0.000 0.790 35 G HN 0.551 nan 8.290 nan 0.000 0.496 36 W N -0.213 120.917 121.300 -0.283 0.000 2.656 36 W HA 0.738 5.397 4.660 -0.002 0.000 0.327 36 W C -0.736 175.687 176.519 -0.161 0.000 1.041 36 W CA -0.578 56.677 57.345 -0.150 0.000 1.229 36 W CB 2.214 31.617 29.460 -0.096 0.000 1.397 36 W HN 0.326 nan 8.180 nan 0.000 0.479 37 I N 3.936 124.658 120.570 0.253 0.000 2.582 37 I HA 0.481 4.649 4.170 -0.003 0.000 0.292 37 I C -0.082 176.251 176.117 0.361 0.000 1.066 37 I CA -1.187 60.280 61.300 0.277 0.000 1.053 37 I CB 1.700 39.918 38.000 0.363 0.000 1.241 37 I HN 0.359 nan 8.210 nan 0.000 0.421 38 R N 4.956 125.561 120.500 0.175 0.000 2.892 38 R HA 0.756 5.095 4.340 -0.003 0.000 0.265 38 R C -1.339 174.989 176.300 0.046 0.000 1.025 38 R CA -0.727 55.316 56.100 -0.095 0.000 0.982 38 R CB 2.120 32.074 30.300 -0.578 0.000 1.185 38 R HN 0.733 nan 8.270 nan 0.000 0.484 39 Q N 2.104 121.884 119.800 -0.032 0.000 2.374 39 Q HA 0.402 4.740 4.340 -0.003 0.000 0.250 39 Q C -2.697 173.306 176.000 0.005 0.000 0.918 39 Q CA -1.887 53.961 55.803 0.075 0.000 0.778 39 Q CB 2.738 31.632 28.738 0.260 0.000 1.328 39 Q HN 0.435 nan 8.270 nan 0.000 0.445 40 P HA 0.129 nan 4.420 nan 0.000 0.271 40 P C -2.567 174.761 177.300 0.047 0.000 1.216 40 P CA -0.946 62.165 63.100 0.019 0.000 0.776 40 P CB 0.218 31.934 31.700 0.028 0.000 0.881 41 P HA -0.109 nan 4.420 nan 0.000 0.256 41 P C 0.808 178.147 177.300 0.065 0.000 1.173 41 P CA 1.350 64.491 63.100 0.069 0.000 0.768 41 P CB -0.291 31.459 31.700 0.083 0.000 0.758 42 G N 1.995 110.833 108.800 0.064 0.000 2.143 42 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.248 42 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.248 42 G C 0.134 175.065 174.900 0.050 0.000 0.991 42 G CA 0.052 45.186 45.100 0.057 0.000 0.689 42 G HN 0.544 nan 8.290 nan 0.000 0.522 43 K N -0.461 119.971 120.400 0.053 0.000 2.279 43 K HA 0.889 5.207 4.320 -0.003 0.000 0.238 43 K C 0.573 177.205 176.600 0.054 0.000 1.084 43 K CA -0.098 56.219 56.287 0.050 0.000 0.885 43 K CB 1.095 33.624 32.500 0.048 0.000 1.319 43 K HN 0.632 nan 8.250 nan 0.000 0.494 44 A N 0.602 123.454 122.820 0.053 0.000 2.272 44 A HA 0.522 4.841 4.320 -0.003 0.000 0.275 44 A C 0.080 177.713 177.584 0.082 0.000 1.096 44 A CA -0.545 51.527 52.037 0.057 0.000 0.822 44 A CB -0.045 18.986 19.000 0.051 0.000 1.088 44 A HN 0.524 nan 8.150 nan 0.000 0.495 45 L N 0.350 121.629 121.223 0.094 0.000 2.461 45 L HA 0.329 4.668 4.340 -0.003 0.000 0.272 45 L C 0.604 177.570 176.870 0.160 0.000 1.197 45 L CA 0.224 55.152 54.840 0.147 0.000 0.836 45 L CB 0.332 42.486 42.059 0.159 0.000 1.105 45 L HN 0.853 nan 8.230 nan 0.000 0.477 46 E N 1.592 121.904 120.200 0.187 0.000 2.246 46 E HA 0.149 4.498 4.350 -0.003 0.000 0.266 46 E C -1.621 175.136 176.600 0.262 0.000 0.880 46 E CA -0.803 55.714 56.400 0.195 0.000 0.762 46 E CB 1.239 31.016 29.700 0.128 0.000 1.180 46 E HN 0.463 nan 8.360 nan 0.000 0.416 47 W N 6.409 127.772 121.300 0.106 0.000 2.253 47 W HA 0.194 4.853 4.660 -0.002 0.000 0.322 47 W C -0.301 176.290 176.519 0.121 0.000 1.342 47 W CA -0.039 57.369 57.345 0.106 0.000 1.218 47 W CB 0.595 30.100 29.460 0.075 0.000 1.205 47 W HN 0.689 nan 8.180 nan 0.000 0.551 48 L N 4.151 125.096 121.223 -0.463 0.000 2.416 48 L HA 0.559 4.898 4.340 -0.003 0.000 0.188 48 L C 0.835 177.218 176.870 -0.812 0.000 1.145 48 L CA 0.339 54.946 54.840 -0.388 0.000 0.826 48 L CB -0.756 41.251 42.059 -0.086 0.000 1.064 48 L HN 0.482 nan 8.230 nan 0.000 0.490 49 A N -0.497 121.705 122.820 -1.030 0.000 2.601 49 A HA 0.674 4.993 4.320 -0.003 0.000 0.291 49 A C -1.910 175.281 177.584 -0.656 0.000 1.075 49 A CA -0.310 51.164 52.037 -0.938 0.000 0.671 49 A CB 1.840 20.572 19.000 -0.447 0.000 1.277 49 A HN 0.078 nan 8.150 nan 0.000 0.417 50 I N 0.329 120.648 120.570 -0.418 0.000 2.769 50 I HA 0.802 4.971 4.170 -0.003 0.000 0.298 50 I C -1.531 174.360 176.117 -0.375 0.000 1.128 50 I CA -0.884 60.239 61.300 -0.295 0.000 1.031 50 I CB 1.701 39.636 38.000 -0.108 0.000 1.235 50 I HN 0.768 nan 8.210 nan 0.000 0.423 51 I N 6.143 126.446 120.570 -0.446 0.000 2.619 51 I HA 0.468 4.636 4.170 -0.003 0.000 0.292 51 I C -1.506 174.345 176.117 -0.443 0.000 1.100 51 I CA -0.382 60.723 61.300 -0.324 0.000 1.043 51 I CB 1.569 39.494 38.000 -0.124 0.000 1.239 51 I HN 0.589 nan 8.210 nan 0.000 0.420 52 Y N 3.485 123.744 120.300 -0.068 0.000 2.654 52 Y HA 0.355 4.903 4.550 -0.004 0.000 0.328 52 Y C 1.548 177.412 175.900 -0.060 0.000 1.174 52 Y CA -0.460 57.583 58.100 -0.095 0.000 1.293 52 Y CB 1.049 39.431 38.460 -0.131 0.000 1.464 52 Y HN 0.462 nan 8.280 nan 0.000 0.559 53 S N 0.131 115.905 115.700 0.124 0.000 2.382 53 S HA -0.172 4.296 4.470 -0.003 0.000 0.228 53 S C 1.018 175.660 174.600 0.071 0.000 1.027 53 S CA 1.752 59.995 58.200 0.072 0.000 0.991 53 S CB -0.480 62.738 63.200 0.031 0.000 0.823 53 S HN 0.787 nan 8.310 nan 0.000 0.469 54 D N 0.060 120.491 120.400 0.053 0.000 2.336 54 D HA 0.092 4.731 4.640 -0.003 0.000 0.229 54 D C 0.167 176.507 176.300 0.067 0.000 1.061 54 D CA 0.341 54.371 54.000 0.051 0.000 0.875 54 D CB -0.442 40.370 40.800 0.019 0.000 0.904 54 D HN 0.223 nan 8.370 nan 0.000 0.525 55 D N -0.868 119.584 120.400 0.088 0.000 3.059 55 D HA -0.183 4.455 4.640 -0.003 0.000 0.208 55 D C -0.885 175.472 176.300 0.095 0.000 1.079 55 D CA 0.749 54.799 54.000 0.083 0.000 0.986 55 D CB -1.166 39.675 40.800 0.069 0.000 1.090 55 D HN 0.315 nan 8.370 nan 0.000 0.428 56 D N 0.786 121.268 120.400 0.137 0.000 2.425 56 D HA 0.270 4.909 4.640 -0.003 0.000 0.247 56 D C -0.057 176.357 176.300 0.189 0.000 1.147 56 D CA 0.666 54.763 54.000 0.161 0.000 0.879 56 D CB 0.506 41.390 40.800 0.140 0.000 1.179 56 D HN 0.232 nan 8.370 nan 0.000 0.456 57 K N 2.991 123.449 120.400 0.097 0.000 2.385 57 K HA 0.659 4.977 4.320 -0.003 0.000 0.248 57 K C -0.481 176.101 176.600 -0.030 0.000 0.955 57 K CA -1.048 55.215 56.287 -0.040 0.000 0.816 57 K CB 2.091 34.517 32.500 -0.124 0.000 1.250 57 K HN 0.195 nan 8.250 nan 0.000 0.434 58 R N 1.597 121.994 120.500 -0.173 0.000 2.566 58 R HA 0.368 4.706 4.340 -0.003 0.000 0.271 58 R C -1.530 174.662 176.300 -0.180 0.000 1.071 58 R CA -0.775 55.338 56.100 0.022 0.000 0.915 58 R CB 1.031 31.502 30.300 0.285 0.000 1.228 58 R HN 0.606 nan 8.270 nan 0.000 0.449 59 Y N -0.675 119.712 120.300 0.146 0.000 2.598 59 Y HA 0.415 4.963 4.550 -0.002 0.000 0.340 59 Y C 0.868 176.882 175.900 0.189 0.000 1.038 59 Y CA -0.769 57.349 58.100 0.029 0.000 1.100 59 Y CB 1.781 40.245 38.460 0.007 0.000 1.281 59 Y HN 0.437 nan 8.280 nan 0.000 0.488 60 S N 2.329 118.197 115.700 0.280 0.000 2.510 60 S HA 0.138 4.606 4.470 -0.003 0.000 0.279 60 S C -1.767 172.982 174.600 0.248 0.000 1.284 60 S CA -1.246 57.170 58.200 0.360 0.000 1.059 60 S CB 0.523 63.885 63.200 0.271 0.000 0.901 60 S HN 0.421 nan 8.310 nan 0.000 0.491 61 P HA -0.147 nan 4.420 nan 0.000 0.218 61 P C 1.638 178.999 177.300 0.101 0.000 1.154 61 P CA 1.127 64.314 63.100 0.146 0.000 0.872 61 P CB 0.056 31.831 31.700 0.125 0.000 0.790 62 S N -1.579 114.184 115.700 0.104 0.000 2.399 62 S HA -0.082 4.386 4.470 -0.003 0.000 0.231 62 S C 1.443 176.076 174.600 0.055 0.000 1.022 62 S CA 0.944 59.188 58.200 0.073 0.000 0.983 62 S CB -0.564 62.683 63.200 0.079 0.000 0.803 62 S HN -0.086 nan 8.310 nan 0.000 0.480 63 L N 2.494 123.755 121.223 0.064 0.000 2.640 63 L HA 0.267 4.605 4.340 -0.003 0.000 0.230 63 L C 1.890 178.752 176.870 -0.014 0.000 1.123 63 L CA 0.357 55.215 54.840 0.031 0.000 0.900 63 L CB -1.497 40.590 42.059 0.046 0.000 1.146 63 L HN 0.490 nan 8.230 nan 0.000 0.484 64 N N 1.009 119.706 118.700 -0.004 0.000 2.091 64 N HA -0.246 4.492 4.740 -0.003 0.000 0.193 64 N C 1.386 176.775 175.510 -0.201 0.000 1.021 64 N CA 2.310 55.301 53.050 -0.098 0.000 0.862 64 N CB 0.327 38.805 38.487 -0.014 0.000 1.018 64 N HN 0.430 nan 8.380 nan 0.000 0.429 65 T N -2.605 111.879 114.554 -0.116 0.000 3.148 65 T HA 0.201 4.549 4.350 -0.003 0.000 0.253 65 T C 1.522 176.149 174.700 -0.121 0.000 1.134 65 T CA 0.121 62.150 62.100 -0.119 0.000 1.051 65 T CB 0.013 68.841 68.868 -0.068 0.000 0.959 65 T HN 0.264 nan 8.240 nan 0.000 0.525 66 R N -0.280 120.146 120.500 -0.124 0.000 2.419 66 R HA 0.449 4.787 4.340 -0.003 0.000 0.235 66 R C -0.094 176.128 176.300 -0.129 0.000 0.899 66 R CA -0.085 55.952 56.100 -0.104 0.000 1.048 66 R CB 0.524 30.787 30.300 -0.062 0.000 1.182 66 R HN 0.343 nan 8.270 nan 0.000 0.544 67 L N 0.733 121.841 121.223 -0.192 0.000 2.334 67 L HA 0.519 4.857 4.340 -0.003 0.000 0.276 67 L C -0.494 176.211 176.870 -0.275 0.000 1.014 67 L CA -0.622 54.119 54.840 -0.166 0.000 0.815 67 L CB 2.277 44.331 42.059 -0.008 0.000 1.268 67 L HN -0.143 nan 8.230 nan 0.000 0.428 68 T N 3.266 117.798 114.554 -0.036 0.000 3.011 68 T HA 0.501 4.849 4.350 -0.003 0.000 0.303 68 T C -0.757 174.053 174.700 0.182 0.000 0.997 68 T CA -0.280 61.867 62.100 0.078 0.000 1.007 68 T CB 1.838 70.695 68.868 -0.019 0.000 1.017 68 T HN 0.393 nan 8.240 nan 0.000 0.443 69 I N 3.766 124.526 120.570 0.317 0.000 2.474 69 I HA 0.705 4.873 4.170 -0.003 0.000 0.294 69 I C -0.238 175.938 176.117 0.098 0.000 1.005 69 I CA -0.239 61.133 61.300 0.120 0.000 1.113 69 I CB 1.474 39.471 38.000 -0.005 0.000 1.289 69 I HN 0.829 nan 8.210 nan 0.000 0.436 70 T N 3.369 117.976 114.554 0.088 0.000 2.865 70 T HA 0.632 4.980 4.350 -0.003 0.000 0.294 70 T C -1.121 173.642 174.700 0.104 0.000 1.119 70 T CA -0.990 61.160 62.100 0.083 0.000 1.007 70 T CB 2.067 70.973 68.868 0.064 0.000 1.225 70 T HN 0.681 nan 8.240 nan 0.000 0.515 71 K N 0.008 120.465 120.400 0.095 0.000 2.469 71 K HA 0.714 5.032 4.320 -0.003 0.000 0.254 71 K C -1.915 174.737 176.600 0.087 0.000 0.939 71 K CA -0.879 55.478 56.287 0.116 0.000 0.812 71 K CB 2.237 34.815 32.500 0.129 0.000 1.301 71 K HN 0.530 nan 8.250 nan 0.000 0.433 72 D N 2.323 122.769 120.400 0.077 0.000 2.421 72 D HA 0.091 4.729 4.640 -0.003 0.000 0.254 72 D C 0.518 176.836 176.300 0.031 0.000 1.238 72 D CA -0.485 53.539 54.000 0.040 0.000 0.919 72 D CB 1.802 42.609 40.800 0.012 0.000 1.152 72 D HN 0.717 nan 8.370 nan 0.000 0.552 73 T N 0.092 114.677 114.554 0.052 0.000 2.833 73 T HA -0.125 4.224 4.350 -0.003 0.000 0.269 73 T C 1.728 176.430 174.700 0.004 0.000 1.054 73 T CA 0.998 63.132 62.100 0.056 0.000 1.135 73 T CB -0.091 68.821 68.868 0.073 0.000 0.869 73 T HN 0.184 nan 8.240 nan 0.000 0.466 74 S N 1.804 117.501 115.700 -0.005 0.000 2.442 74 S HA -0.007 4.461 4.470 -0.003 0.000 0.236 74 S C 1.727 176.293 174.600 -0.057 0.000 1.007 74 S CA 0.957 59.144 58.200 -0.021 0.000 0.965 74 S CB -0.197 62.995 63.200 -0.013 0.000 0.773 74 S HN 0.643 nan 8.310 nan 0.000 0.504 75 K N 0.218 120.567 120.400 -0.085 0.000 2.402 75 K HA 0.241 4.559 4.320 -0.003 0.000 0.204 75 K C -0.324 176.101 176.600 -0.290 0.000 1.056 75 K CA -0.190 56.011 56.287 -0.143 0.000 1.069 75 K CB 0.385 32.820 32.500 -0.108 0.000 0.888 75 K HN 0.010 nan 8.250 nan 0.000 0.546 76 N N 2.605 121.088 118.700 -0.360 0.000 2.735 76 N HA -0.179 4.559 4.740 -0.003 0.000 0.248 76 N C -1.147 173.640 175.510 -1.204 0.000 1.083 76 N CA 1.086 53.561 53.050 -0.958 0.000 0.703 76 N CB -0.968 36.879 38.487 -1.067 0.000 1.005 76 N HN 0.439 nan 8.380 nan 0.000 0.550 77 Q N -0.801 118.744 119.800 -0.425 0.000 2.394 77 Q HA 0.706 5.044 4.340 -0.003 0.000 0.273 77 Q C -0.658 175.406 176.000 0.107 0.000 1.089 77 Q CA -0.822 54.882 55.803 -0.165 0.000 0.812 77 Q CB 2.770 31.449 28.738 -0.099 0.000 1.353 77 Q HN -0.003 nan 8.270 nan 0.000 0.438 78 V N 1.827 121.878 119.914 0.229 0.000 2.604 78 V HA 0.507 4.625 4.120 -0.003 0.000 0.305 78 V C -0.663 175.634 176.094 0.338 0.000 1.043 78 V CA -0.694 61.781 62.300 0.292 0.000 0.888 78 V CB 2.076 34.098 31.823 0.331 0.000 0.995 78 V HN 0.512 nan 8.190 nan 0.000 0.429 79 V N 5.430 125.487 119.914 0.239 0.000 2.604 79 V HA 0.559 4.678 4.120 -0.003 0.000 0.305 79 V C -0.712 175.377 176.094 -0.010 0.000 1.043 79 V CA -0.639 61.736 62.300 0.125 0.000 0.888 79 V CB 1.842 33.691 31.823 0.044 0.000 0.995 79 V HN 0.646 nan 8.190 nan 0.000 0.429 80 L N 5.743 126.787 121.223 -0.298 0.000 2.341 80 L HA 0.803 5.141 4.340 -0.003 0.000 0.278 80 L C -0.674 175.962 176.870 -0.389 0.000 1.005 80 L CA -0.023 54.507 54.840 -0.517 0.000 0.818 80 L CB 1.942 43.216 42.059 -1.310 0.000 1.259 80 L HN 0.456 nan 8.230 nan 0.000 0.418 81 V N 5.067 124.833 119.914 -0.246 0.000 2.769 81 V HA 0.931 5.049 4.120 -0.003 0.000 0.312 81 V C -0.752 175.235 176.094 -0.179 0.000 1.061 81 V CA -0.238 61.945 62.300 -0.195 0.000 0.931 81 V CB 2.115 33.867 31.823 -0.120 0.000 1.010 81 V HN 0.795 nan 8.190 nan 0.000 0.433 82 V N 1.144 121.040 119.914 -0.031 0.000 2.989 82 V HA 0.817 4.935 4.120 -0.003 0.000 0.259 82 V C -0.832 175.256 176.094 -0.010 0.000 1.813 82 V CA -0.184 62.105 62.300 -0.017 0.000 0.939 82 V CB 1.335 33.143 31.823 -0.026 0.000 1.361 82 V HN 1.306 nan 8.190 nan 0.000 0.454 83 S N 1.288 116.990 115.700 0.004 0.000 2.704 83 S HA 0.860 5.328 4.470 -0.003 0.000 0.296 83 S C -2.413 172.194 174.600 0.012 0.000 1.138 83 S CA -1.202 56.998 58.200 -0.001 0.000 0.875 83 S CB 1.891 65.090 63.200 -0.002 0.000 1.151 83 S HN 0.616 nan 8.310 nan 0.000 0.500 84 P HA -0.125 nan 4.420 nan 0.000 0.218 84 P C 1.594 178.911 177.300 0.027 0.000 1.146 84 P CA 1.523 64.626 63.100 0.007 0.000 0.820 84 P CB -0.335 31.354 31.700 -0.017 0.000 0.778 85 V N -3.977 115.953 119.914 0.027 0.000 3.141 85 V HA -0.070 4.048 4.120 -0.003 0.000 0.265 85 V C 1.229 177.358 176.094 0.059 0.000 1.126 85 V CA 1.683 64.005 62.300 0.037 0.000 1.141 85 V CB -1.119 30.722 31.823 0.030 0.000 0.743 85 V HN 0.040 nan 8.190 nan 0.000 0.492 86 D N 0.340 120.786 120.400 0.076 0.000 2.339 86 D HA 0.081 4.720 4.640 -0.003 0.000 0.217 86 D C 0.631 177.042 176.300 0.186 0.000 1.050 86 D CA 0.366 54.446 54.000 0.135 0.000 0.856 86 D CB 0.266 41.143 40.800 0.129 0.000 0.922 86 D HN 0.434 nan 8.370 nan 0.000 0.518 87 T N 1.557 116.187 114.554 0.127 0.000 2.817 87 T HA 0.438 4.786 4.350 -0.003 0.000 0.295 87 T C 0.257 175.024 174.700 0.112 0.000 0.958 87 T CA 0.028 62.212 62.100 0.140 0.000 1.157 87 T CB 0.934 69.867 68.868 0.109 0.000 0.898 87 T HN 0.164 nan 8.240 nan 0.000 0.536 88 A N 3.433 126.331 122.820 0.129 0.000 2.457 88 A HA 0.675 4.993 4.320 -0.003 0.000 0.305 88 A C -0.577 176.995 177.584 -0.020 0.000 1.110 88 A CA -0.926 51.103 52.037 -0.012 0.000 0.616 88 A CB 0.799 19.684 19.000 -0.192 0.000 1.371 88 A HN 0.520 nan 8.150 nan 0.000 0.525 89 T N 1.081 115.540 114.554 -0.158 0.000 2.771 89 T HA 0.611 4.959 4.350 -0.003 0.000 0.281 89 T C -1.497 172.941 174.700 -0.436 0.000 0.982 89 T CA 0.371 62.336 62.100 -0.225 0.000 0.978 89 T CB 0.077 68.759 68.868 -0.310 0.000 0.930 89 T HN 0.326 nan 8.240 nan 0.000 0.447 90 Y N 2.660 122.825 120.300 -0.225 0.000 2.330 90 Y HA 0.592 5.140 4.550 -0.002 0.000 0.336 90 Y C -0.294 175.565 175.900 -0.068 0.000 1.036 90 Y CA -1.144 56.946 58.100 -0.018 0.000 1.125 90 Y CB 0.789 39.328 38.460 0.132 0.000 1.194 90 Y HN 0.529 nan 8.280 nan 0.000 0.469 91 F N 2.042 122.227 119.950 0.393 0.000 2.546 91 F HA 0.632 5.159 4.527 -0.001 0.000 0.320 91 F C -0.187 175.600 175.800 -0.020 0.000 1.076 91 F CA -1.242 56.908 58.000 0.250 0.000 0.928 91 F CB 1.334 40.549 39.000 0.359 0.000 1.189 91 F HN 0.516 nan 8.300 nan 0.000 0.465 92 c N 1.001 119.498 118.600 -0.173 0.000 2.493 92 c HA 1.015 5.583 4.570 -0.003 0.000 0.326 92 c C -0.306 173.496 174.090 -0.480 0.000 1.200 92 c CA -0.703 55.164 56.329 -0.771 0.000 1.739 92 c CB 0.443 42.130 42.510 -1.373 0.000 2.300 92 c HN 1.115 nan 8.230 nan 0.000 0.500 93 A N 1.495 123.943 122.820 -0.621 0.000 2.515 93 A HA 0.769 5.087 4.320 -0.003 0.000 0.296 93 A C -1.050 176.251 177.584 -0.473 0.000 1.094 93 A CA -0.337 51.301 52.037 -0.665 0.000 0.718 93 A CB 1.123 19.288 19.000 -1.391 0.000 1.307 93 A HN 1.187 nan 8.150 nan 0.000 0.408 94 H N 1.504 120.280 119.070 -0.489 0.000 2.467 94 H HA 0.580 5.134 4.556 -0.004 0.000 0.331 94 H C -0.776 174.286 175.328 -0.444 0.000 1.120 94 H CA -0.207 55.528 56.048 -0.521 0.000 1.270 94 H CB 0.955 30.361 29.762 -0.593 0.000 1.466 94 H HN 0.701 nan 8.280 nan 0.000 0.504 95 R N 4.825 124.748 120.500 -0.962 0.000 2.476 95 R HA 0.285 4.624 4.340 -0.003 0.000 0.305 95 R C -0.403 175.446 176.300 -0.752 0.000 0.965 95 R CA -0.804 54.927 56.100 -0.614 0.000 0.867 95 R CB 1.127 31.217 30.300 -0.350 0.000 1.176 95 R HN 0.760 nan 8.270 nan 0.000 0.447 96 R N 1.188 121.438 120.500 -0.417 0.000 2.734 96 R HA 0.152 4.490 4.340 -0.003 0.000 0.266 96 R C 0.463 176.661 176.300 -0.170 0.000 1.044 96 R CA 0.464 56.429 56.100 -0.225 0.000 1.128 96 R CB 0.745 31.029 30.300 -0.028 0.000 1.010 96 R HN 0.710 nan 8.270 nan 0.000 0.461 97 G N 1.985 110.717 108.800 -0.115 0.000 2.552 97 G HA2 0.443 4.401 3.960 -0.003 0.000 0.324 97 G HA3 0.443 4.401 3.960 -0.003 0.000 0.324 97 G C -2.499 172.405 174.900 0.006 0.000 1.217 97 G CA -1.442 43.604 45.100 -0.089 0.000 0.989 97 G HN 0.331 nan 8.290 nan 0.000 0.490 98 P HA 0.155 nan 4.420 nan 0.000 0.264 98 P C 0.579 177.959 177.300 0.133 0.000 1.193 98 P CA 0.136 63.304 63.100 0.114 0.000 0.763 98 P CB 0.648 32.466 31.700 0.196 0.000 0.810 99 T N 3.511 118.110 114.554 0.075 0.000 3.816 99 T HA 0.037 4.385 4.350 -0.003 0.000 0.256 99 T C 0.556 175.285 174.700 0.048 0.000 1.117 99 T CA 0.555 62.690 62.100 0.059 0.000 0.973 99 T CB -0.817 68.073 68.868 0.035 0.000 1.070 99 T HN 0.181 nan 8.240 nan 0.000 0.604 100 M N 2.601 122.244 119.600 0.072 0.000 2.094 100 M HA 0.204 4.682 4.480 -0.003 0.000 0.348 100 M C 0.886 177.291 176.300 0.175 0.000 1.267 100 M CA -1.102 54.178 55.300 -0.034 0.000 1.125 100 M CB 0.912 33.360 32.600 -0.253 0.000 1.527 100 M HN 0.156 nan 8.290 nan 0.000 0.447 101 D N 2.083 122.553 120.400 0.116 0.000 2.249 101 D HA 0.023 4.661 4.640 -0.003 0.000 0.205 101 D C 0.189 176.621 176.300 0.220 0.000 0.962 101 D CA 0.591 54.695 54.000 0.173 0.000 0.860 101 D CB 0.337 41.200 40.800 0.105 0.000 0.955 101 D HN 0.301 nan 8.370 nan 0.000 0.505 102 V N 0.406 120.416 119.914 0.160 0.000 2.577 102 V HA 0.405 4.523 4.120 -0.003 0.000 0.303 102 V C -1.275 174.912 176.094 0.156 0.000 1.042 102 V CA -1.010 61.401 62.300 0.185 0.000 0.872 102 V CB 1.707 33.538 31.823 0.013 0.000 0.998 102 V HN 0.043 nan 8.190 nan 0.000 0.423 103 W N 1.794 123.085 121.300 -0.015 0.000 2.719 103 W HA 0.798 5.456 4.660 -0.004 0.000 0.352 103 W C 0.646 177.197 176.519 0.053 0.000 1.085 103 W CA -0.692 56.650 57.345 -0.006 0.000 1.187 103 W CB 1.459 30.869 29.460 -0.083 0.000 1.417 103 W HN 0.754 nan 8.180 nan 0.000 0.557 104 G N 0.064 109.061 108.800 0.327 0.000 2.528 104 G HA2 0.224 4.182 3.960 -0.003 0.000 0.289 104 G HA3 0.224 4.182 3.960 -0.003 0.000 0.289 104 G C 0.280 175.402 174.900 0.370 0.000 1.192 104 G CA -0.446 44.816 45.100 0.270 0.000 0.921 104 G HN 0.599 nan 8.290 nan 0.000 0.512 105 Q N -0.271 119.689 119.800 0.267 0.000 2.112 105 Q HA 0.112 4.450 4.340 -0.003 0.000 0.206 105 Q C 1.328 177.551 176.000 0.371 0.000 0.987 105 Q CA 1.374 57.336 55.803 0.265 0.000 0.858 105 Q CB -0.223 28.612 28.738 0.161 0.000 0.905 105 Q HN 1.110 nan 8.270 nan 0.000 0.420 106 G N 0.469 109.424 108.800 0.259 0.000 2.617 106 G HA2 -0.121 3.837 3.960 -0.003 0.000 0.686 106 G HA3 -0.121 3.837 3.960 -0.003 0.000 0.686 106 G C -1.409 173.445 174.900 -0.076 0.000 1.214 106 G CA -0.495 44.534 45.100 -0.119 0.000 0.796 106 G HN 0.235 nan 8.290 nan 0.000 0.654 107 I N 0.595 121.118 120.570 -0.078 0.000 2.498 107 I HA 0.678 4.846 4.170 -0.003 0.000 0.290 107 I C 0.164 176.301 176.117 0.032 0.000 1.032 107 I CA -0.766 60.548 61.300 0.024 0.000 1.073 107 I CB 1.949 40.006 38.000 0.096 0.000 1.251 107 I HN 0.612 nan 8.210 nan 0.000 0.426 108 T N 6.722 121.296 114.554 0.033 0.000 2.749 108 T HA 0.412 4.760 4.350 -0.003 0.000 0.295 108 T C -0.397 174.361 174.700 0.098 0.000 0.936 108 T CA -0.249 61.887 62.100 0.061 0.000 1.060 108 T CB 0.934 69.827 68.868 0.042 0.000 0.904 108 T HN 0.311 nan 8.240 nan 0.000 0.500 109 V N 4.185 124.195 119.914 0.160 0.000 2.540 109 V HA 0.504 4.622 4.120 -0.003 0.000 0.302 109 V C 0.161 176.349 176.094 0.156 0.000 1.035 109 V CA -0.820 61.560 62.300 0.133 0.000 0.873 109 V CB 2.114 33.988 31.823 0.085 0.000 0.992 109 V HN 0.915 nan 8.190 nan 0.000 0.428 110 T N 5.840 120.479 114.554 0.141 0.000 2.792 110 T HA 0.573 4.922 4.350 -0.003 0.000 0.280 110 T C -0.410 174.380 174.700 0.151 0.000 0.990 110 T CA -0.349 61.855 62.100 0.174 0.000 0.960 110 T CB 1.154 70.166 68.868 0.241 0.000 0.939 110 T HN 0.349 nan 8.240 nan 0.000 0.439 111 I N 3.038 123.675 120.570 0.113 0.000 2.306 111 I HA 0.538 4.706 4.170 -0.003 0.000 0.288 111 I C 0.373 176.504 176.117 0.023 0.000 1.036 111 I CA -0.336 61.000 61.300 0.059 0.000 1.221 111 I CB 0.150 38.172 38.000 0.037 0.000 1.385 111 I HN 0.530 nan 8.210 nan 0.000 0.472 112 S N 3.148 118.843 115.700 -0.008 0.000 2.536 112 S HA 0.376 4.845 4.470 -0.003 0.000 0.271 112 S C 0.632 175.112 174.600 -0.200 0.000 1.134 112 S CA -0.359 57.753 58.200 -0.146 0.000 0.897 112 S CB 1.674 64.708 63.200 -0.277 0.000 1.094 112 S HN 0.663 nan 8.310 nan 0.000 0.473 113 S N 1.832 117.401 115.700 -0.219 0.000 2.593 113 S HA 0.177 4.645 4.470 -0.003 0.000 0.217 113 S C 0.669 175.121 174.600 -0.247 0.000 0.966 113 S CA -0.116 57.976 58.200 -0.179 0.000 0.914 113 S CB -0.289 62.833 63.200 -0.130 0.000 0.776 113 S HN 0.624 nan 8.310 nan 0.000 0.523 114 T N 2.955 117.241 114.554 -0.447 0.000 2.868 114 T HA 0.465 4.814 4.350 -0.003 0.000 0.292 114 T C 0.142 174.573 174.700 -0.448 0.000 1.028 114 T CA -0.272 61.507 62.100 -0.535 0.000 1.059 114 T CB 1.224 69.568 68.868 -0.875 0.000 0.991 114 T HN 0.336 nan 8.240 nan 0.000 0.531 115 S N 0.699 116.280 115.700 -0.199 0.000 2.681 115 S HA 0.469 4.937 4.470 -0.003 0.000 0.299 115 S C 0.208 174.922 174.600 0.191 0.000 1.113 115 S CA -0.993 57.212 58.200 0.009 0.000 1.013 115 S CB 1.175 64.386 63.200 0.019 0.000 1.076 115 S HN 0.718 nan 8.310 nan 0.000 0.534 116 T N 2.540 117.260 114.554 0.276 0.000 2.946 116 T HA 0.190 4.538 4.350 -0.003 0.000 0.312 116 T C -0.004 174.863 174.700 0.278 0.000 1.066 116 T CA 0.459 62.762 62.100 0.338 0.000 1.138 116 T CB -0.155 68.836 68.868 0.204 0.000 1.014 116 T HN 0.553 nan 8.240 nan 0.000 0.544 117 K N 1.044 121.664 120.400 0.367 0.000 2.580 117 K HA 0.450 4.768 4.320 -0.003 0.000 0.258 117 K C -0.070 176.724 176.600 0.324 0.000 0.936 117 K CA -0.653 55.799 56.287 0.275 0.000 0.852 117 K CB 1.220 33.843 32.500 0.204 0.000 1.329 117 K HN 0.766 nan 8.250 nan 0.000 0.430 118 G N 3.435 112.387 108.800 0.253 0.000 2.606 118 G HA2 0.385 4.343 3.960 -0.003 0.000 0.252 118 G HA3 0.385 4.343 3.960 -0.003 0.000 0.252 118 G C -2.441 172.510 174.900 0.086 0.000 1.206 118 G CA -0.846 44.392 45.100 0.231 0.000 0.861 118 G HN 0.443 nan 8.290 nan 0.000 0.561 119 P HA 0.348 nan 4.420 nan 0.000 0.283 119 P C -0.693 176.557 177.300 -0.084 0.000 1.271 119 P CA -0.521 62.572 63.100 -0.013 0.000 0.841 119 P CB 1.952 33.591 31.700 -0.102 0.000 1.122 120 S N -0.013 115.605 115.700 -0.135 0.000 2.489 120 S HA 0.427 4.896 4.470 -0.003 0.000 0.291 120 S C -0.225 174.048 174.600 -0.544 0.000 1.151 120 S CA -0.566 57.413 58.200 -0.369 0.000 1.082 120 S CB 0.748 63.696 63.200 -0.421 0.000 1.019 120 S HN 0.189 nan 8.310 nan 0.000 0.492 121 V N 4.526 124.077 119.914 -0.605 0.000 2.357 121 V HA 0.529 4.648 4.120 -0.003 0.000 0.284 121 V C -1.060 174.734 176.094 -0.500 0.000 1.018 121 V CA -0.573 61.466 62.300 -0.435 0.000 0.841 121 V CB 0.358 32.039 31.823 -0.237 0.000 0.991 121 V HN 0.706 nan 8.190 nan 0.000 0.437 122 F N 5.967 125.935 119.950 0.029 0.000 2.507 122 F HA 0.683 5.208 4.527 -0.003 0.000 0.327 122 F C -2.043 173.789 175.800 0.053 0.000 1.068 122 F CA -2.830 55.192 58.000 0.037 0.000 0.965 122 F CB 1.780 40.804 39.000 0.039 0.000 1.192 122 F HN 0.276 nan 8.300 nan 0.000 0.476 123 P HA 0.265 nan 4.420 nan 0.000 0.277 123 P C -0.919 176.486 177.300 0.175 0.000 1.240 123 P CA -0.188 63.028 63.100 0.193 0.000 0.798 123 P CB 1.508 33.304 31.700 0.161 0.000 0.979 124 L N 1.536 122.860 121.223 0.169 0.000 2.502 124 L HA 0.409 4.747 4.340 -0.003 0.000 0.247 124 L C 0.577 177.509 176.870 0.103 0.000 1.180 124 L CA -0.822 54.094 54.840 0.127 0.000 0.956 124 L CB 0.829 42.971 42.059 0.139 0.000 1.282 124 L HN 0.370 nan 8.230 nan 0.000 0.470 125 A N 3.768 126.639 122.820 0.085 0.000 2.450 125 A HA 0.575 4.893 4.320 -0.003 0.000 0.255 125 A C -1.785 175.821 177.584 0.037 0.000 1.096 125 A CA -0.704 51.373 52.037 0.067 0.000 0.778 125 A CB -0.269 18.770 19.000 0.065 0.000 1.031 125 A HN 0.405 nan 8.150 nan 0.000 0.494 135 T N 0.792 115.336 114.554 -0.017 0.000 2.749 135 T HA 0.713 5.061 4.350 -0.003 0.000 0.287 135 T C 0.340 175.018 174.700 -0.037 0.000 0.970 135 T CA 0.393 62.476 62.100 -0.028 0.000 0.980 135 T CB 0.982 69.835 68.868 -0.024 0.000 0.924 135 T HN 1.216 nan 8.240 nan 0.000 0.456 136 A N 2.943 125.728 122.820 -0.059 0.000 2.337 136 A HA 0.928 5.246 4.320 -0.003 0.000 0.331 136 A C -0.374 177.143 177.584 -0.110 0.000 1.137 136 A CA -0.780 51.214 52.037 -0.071 0.000 0.807 136 A CB 1.186 20.145 19.000 -0.070 0.000 1.250 136 A HN 0.969 nan 8.150 nan 0.000 0.468 137 A N 0.901 123.665 122.820 -0.093 0.000 2.350 137 A HA 0.814 5.133 4.320 -0.003 0.000 0.324 137 A C -0.702 176.815 177.584 -0.111 0.000 1.118 137 A CA -0.448 51.524 52.037 -0.109 0.000 0.783 137 A CB 0.675 19.647 19.000 -0.047 0.000 1.236 137 A HN 1.913 nan 8.150 nan 0.000 0.457 138 L N -0.690 120.435 121.223 -0.164 0.000 2.491 138 L HA 1.092 5.430 4.340 -0.003 0.000 0.254 138 L C 0.054 176.897 176.870 -0.044 0.000 1.048 138 L CA -0.055 54.726 54.840 -0.098 0.000 0.855 138 L CB 1.353 43.320 42.059 -0.153 0.000 1.466 138 L HN 1.386 nan 8.230 nan 0.000 0.409 139 G N -1.510 107.391 108.800 0.169 0.000 2.427 139 G HA2 0.555 4.513 3.960 -0.003 0.000 0.306 139 G HA3 0.555 4.513 3.960 -0.003 0.000 0.306 139 G C -2.059 173.116 174.900 0.459 0.000 1.280 139 G CA -0.300 45.045 45.100 0.407 0.000 0.837 139 G HN 0.811 nan 8.290 nan 0.000 0.482 140 c N -0.411 118.434 118.600 0.408 0.000 2.535 140 c HA 0.690 5.258 4.570 -0.003 0.000 0.319 140 c C -0.563 173.639 174.090 0.186 0.000 1.171 140 c CA -0.558 55.901 56.329 0.216 0.000 1.394 140 c CB 0.668 43.202 42.510 0.039 0.000 1.990 140 c HN 0.819 nan 8.230 nan 0.000 0.466 141 L N 4.794 126.124 121.223 0.177 0.000 2.262 141 L HA 0.665 5.003 4.340 -0.003 0.000 0.288 141 L C -0.571 176.386 176.870 0.145 0.000 1.035 141 L CA 0.208 55.161 54.840 0.188 0.000 0.820 141 L CB 0.963 43.166 42.059 0.241 0.000 1.204 141 L HN 0.510 nan 8.230 nan 0.000 0.424 142 V N 5.842 125.826 119.914 0.117 0.000 2.320 142 V HA 0.392 4.510 4.120 -0.003 0.000 0.265 142 V C 0.261 176.476 176.094 0.201 0.000 1.048 142 V CA -0.494 61.841 62.300 0.058 0.000 0.865 142 V CB 0.487 32.290 31.823 -0.032 0.000 1.043 142 V HN 0.765 nan 8.190 nan 0.000 0.474 143 K N 2.935 123.435 120.400 0.168 0.000 2.208 143 K HA 0.391 4.710 4.320 -0.003 0.000 0.247 143 K C -0.483 176.244 176.600 0.213 0.000 0.953 143 K CA -0.631 55.797 56.287 0.235 0.000 0.837 143 K CB 1.085 33.759 32.500 0.291 0.000 1.131 143 K HN 0.665 nan 8.250 nan 0.000 0.431 144 D N 2.270 122.769 120.400 0.164 0.000 2.812 144 D HA -0.231 4.407 4.640 -0.003 0.000 0.237 144 D C -1.118 175.269 176.300 0.145 0.000 1.162 144 D CA 1.211 55.273 54.000 0.102 0.000 0.740 144 D CB -1.342 39.517 40.800 0.099 0.000 1.000 144 D HN 0.468 nan 8.370 nan 0.000 0.416 145 Y N -1.493 118.840 120.300 0.055 0.000 2.562 145 Y HA 0.801 5.350 4.550 -0.003 0.000 0.343 145 Y C -0.951 175.064 175.900 0.193 0.000 1.025 145 Y CA -1.760 56.308 58.100 -0.053 0.000 1.082 145 Y CB 1.635 39.842 38.460 -0.422 0.000 1.264 145 Y HN -0.034 nan 8.280 nan 0.000 0.478 146 F N 3.644 123.719 119.950 0.208 0.000 2.654 146 F HA 0.630 5.155 4.527 -0.003 0.000 0.314 146 F C -3.088 172.982 175.800 0.451 0.000 1.116 146 F CA -1.846 56.341 58.000 0.311 0.000 1.017 146 F CB 2.439 41.528 39.000 0.148 0.000 1.285 146 F HN 0.465 nan 8.300 nan 0.000 0.448 147 P HA 0.289 nan 4.420 nan 0.000 0.317 147 P C -0.995 176.242 177.300 -0.105 0.000 1.301 147 P CA -0.344 62.204 63.100 -0.919 0.000 0.799 147 P CB 1.409 32.366 31.700 -1.238 0.000 1.344 148 E N 0.267 120.290 120.200 -0.295 0.000 2.422 148 E HA 0.160 4.508 4.350 -0.003 0.000 0.260 148 E C -1.694 174.870 176.600 -0.061 0.000 1.108 148 E CA -0.619 55.673 56.400 -0.179 0.000 0.943 148 E CB -0.353 29.124 29.700 -0.370 0.000 0.961 148 E HN 0.435 nan 8.360 nan 0.000 0.443 149 P HA 0.398 nan 4.420 nan 0.000 0.293 149 P C -1.036 176.277 177.300 0.021 0.000 1.305 149 P CA -0.620 62.471 63.100 -0.016 0.000 0.874 149 P CB 1.574 33.247 31.700 -0.044 0.000 1.288 150 V N -0.426 119.430 119.914 -0.096 0.000 2.962 150 V HA 0.616 4.734 4.120 -0.003 0.000 0.313 150 V C -0.564 175.448 176.094 -0.136 0.000 1.099 150 V CA -0.381 61.794 62.300 -0.208 0.000 0.971 150 V CB 2.271 33.709 31.823 -0.642 0.000 1.028 150 V HN 0.940 nan 8.190 nan 0.000 0.430 151 T N 2.193 116.674 114.554 -0.122 0.000 2.863 151 T HA 0.845 5.193 4.350 -0.003 0.000 0.285 151 T C -1.106 173.529 174.700 -0.108 0.000 1.009 151 T CA -0.654 61.392 62.100 -0.088 0.000 0.989 151 T CB 1.604 70.431 68.868 -0.067 0.000 1.004 151 T HN 0.568 nan 8.240 nan 0.000 0.455 152 V N 2.533 122.397 119.914 -0.084 0.000 2.638 152 V HA 0.829 4.947 4.120 -0.003 0.000 0.306 152 V C -0.071 175.970 176.094 -0.088 0.000 1.052 152 V CA -0.800 61.428 62.300 -0.120 0.000 0.885 152 V CB 1.642 33.410 31.823 -0.091 0.000 0.999 152 V HN 1.311 nan 8.190 nan 0.000 0.424 153 S N 2.316 117.917 115.700 -0.165 0.000 2.627 153 S HA 0.836 5.304 4.470 -0.003 0.000 0.283 153 S C -1.859 172.621 174.600 -0.200 0.000 1.127 153 S CA -0.796 57.365 58.200 -0.064 0.000 0.863 153 S CB 1.975 65.157 63.200 -0.030 0.000 1.121 153 S HN 0.546 nan 8.310 nan 0.000 0.479 154 W N 1.038 122.348 121.300 0.017 0.000 2.587 154 W HA 0.541 5.199 4.660 -0.003 0.000 0.324 154 W C -0.242 176.300 176.519 0.037 0.000 1.040 154 W CA -0.125 57.245 57.345 0.042 0.000 1.222 154 W CB 0.975 30.475 29.460 0.066 0.000 1.381 154 W HN 0.868 nan 8.180 nan 0.000 0.483 155 N N 1.939 120.770 118.700 0.219 0.000 2.725 155 N HA -0.236 4.503 4.740 -0.003 0.000 0.251 155 N C 0.101 175.650 175.510 0.065 0.000 1.031 155 N CA 1.580 54.706 53.050 0.126 0.000 0.720 155 N CB -1.804 36.768 38.487 0.142 0.000 0.930 155 N HN 0.526 nan 8.380 nan 0.000 0.543 156 S N -3.047 112.667 115.700 0.025 0.000 3.614 156 S HA -0.118 4.351 4.470 -0.003 0.000 0.360 156 S C 1.518 176.130 174.600 0.021 0.000 1.023 156 S CA 1.703 59.905 58.200 0.004 0.000 1.114 156 S CB -1.688 61.510 63.200 -0.003 0.000 0.907 156 S HN 1.761 nan 8.310 nan 0.000 0.470 157 G N -0.047 108.781 108.800 0.047 0.000 2.241 157 G HA2 -0.145 3.814 3.960 -0.003 0.000 0.244 157 G HA3 -0.145 3.814 3.960 -0.003 0.000 0.244 157 G C 0.966 175.901 174.900 0.058 0.000 0.998 157 G CA 0.871 46.001 45.100 0.049 0.000 0.621 157 G HN 1.821 nan 8.290 nan 0.000 0.519 158 A N -0.395 122.461 122.820 0.060 0.000 2.067 158 A HA 0.483 4.802 4.320 -0.003 0.000 0.219 158 A C 1.259 178.886 177.584 0.071 0.000 1.158 158 A CA 1.418 53.486 52.037 0.052 0.000 0.661 158 A CB 0.028 19.051 19.000 0.039 0.000 0.801 158 A HN 0.988 nan 8.150 nan 0.000 0.452 159 L N 0.781 122.077 121.223 0.121 0.000 2.298 159 L HA 0.352 4.690 4.340 -0.003 0.000 0.284 159 L C 0.935 177.873 176.870 0.113 0.000 1.013 159 L CA 0.442 55.361 54.840 0.131 0.000 0.824 159 L CB 1.757 43.949 42.059 0.222 0.000 1.221 159 L HN 0.461 nan 8.230 nan 0.000 0.418 160 T N -1.993 112.586 114.554 0.042 0.000 3.048 160 T HA 0.065 4.414 4.350 -0.003 0.000 0.254 160 T C 0.706 175.373 174.700 -0.055 0.000 0.942 160 T CA 0.302 62.408 62.100 0.010 0.000 0.931 160 T CB 0.132 69.005 68.868 0.009 0.000 1.220 160 T HN 0.520 nan 8.240 nan 0.000 0.503 161 S N 0.988 116.653 115.700 -0.057 0.000 2.528 161 S HA 0.529 4.997 4.470 -0.003 0.000 0.277 161 S C 1.518 176.035 174.600 -0.139 0.000 1.297 161 S CA 0.249 58.395 58.200 -0.090 0.000 1.052 161 S CB 0.392 63.559 63.200 -0.056 0.000 0.917 161 S HN 1.639 nan 8.310 nan 0.000 0.492 162 G N 1.373 110.056 108.800 -0.194 0.000 2.176 162 G HA2 -0.235 3.724 3.960 -0.003 0.000 0.253 162 G HA3 -0.235 3.724 3.960 -0.003 0.000 0.253 162 G C 0.031 174.724 174.900 -0.345 0.000 0.979 162 G CA -0.075 44.887 45.100 -0.229 0.000 0.641 162 G HN 1.113 nan 8.290 nan 0.000 0.530 163 V N 0.731 120.427 119.914 -0.363 0.000 2.583 163 V HA 0.543 4.661 4.120 -0.003 0.000 0.287 163 V C 0.298 176.106 176.094 -0.477 0.000 1.051 163 V CA -0.009 62.095 62.300 -0.326 0.000 1.010 163 V CB 1.232 32.970 31.823 -0.141 0.000 0.988 163 V HN 0.415 nan 8.190 nan 0.000 0.478 164 H N 1.272 120.280 119.070 -0.104 0.000 3.036 164 H HA 0.338 4.892 4.556 -0.003 0.000 0.295 164 H C -0.397 174.796 175.328 -0.224 0.000 1.124 164 H CA -0.378 55.516 56.048 -0.256 0.000 1.507 164 H CB 1.171 30.698 29.762 -0.393 0.000 1.591 164 H HN 0.625 nan 8.280 nan 0.000 0.510 165 T N 4.290 118.821 114.554 -0.039 0.000 2.727 165 T HA 0.206 4.554 4.350 -0.003 0.000 0.298 165 T C 0.064 174.750 174.700 -0.023 0.000 0.942 165 T CA -0.394 61.753 62.100 0.078 0.000 0.997 165 T CB -0.060 68.865 68.868 0.095 0.000 0.917 165 T HN 0.195 nan 8.240 nan 0.000 0.487 166 F N 3.553 123.578 119.950 0.124 0.000 2.378 166 F HA 0.399 4.924 4.527 -0.003 0.000 0.319 166 F C -1.680 174.173 175.800 0.089 0.000 1.155 166 F CA -2.402 55.656 58.000 0.098 0.000 1.157 166 F CB -0.123 38.929 39.000 0.087 0.000 1.252 166 F HN 0.322 nan 8.300 nan 0.000 0.550 167 P HA 0.235 nan 4.420 nan 0.000 0.276 167 P C -0.977 176.445 177.300 0.204 0.000 1.235 167 P CA -0.261 62.950 63.100 0.185 0.000 0.772 167 P CB 0.610 32.403 31.700 0.156 0.000 0.871 168 A N 3.186 126.113 122.820 0.178 0.000 2.406 168 A HA 0.440 4.758 4.320 -0.003 0.000 0.243 168 A C 0.187 177.909 177.584 0.230 0.000 1.082 168 A CA -0.182 51.986 52.037 0.218 0.000 0.786 168 A CB -0.027 19.099 19.000 0.211 0.000 1.029 168 A HN 0.473 nan 8.150 nan 0.000 0.495 169 V N -0.131 119.923 119.914 0.232 0.000 2.628 169 V HA 0.685 4.804 4.120 -0.003 0.000 0.306 169 V C -0.394 175.800 176.094 0.166 0.000 1.045 169 V CA -1.019 61.387 62.300 0.178 0.000 0.905 169 V CB 1.311 33.191 31.823 0.095 0.000 0.997 169 V HN 0.854 nan 8.190 nan 0.000 0.436 170 L N 4.319 125.577 121.223 0.059 0.000 2.261 170 L HA 0.481 4.820 4.340 -0.003 0.000 0.289 170 L C 0.430 177.215 176.870 -0.142 0.000 1.059 170 L CA 0.484 55.182 54.840 -0.237 0.000 0.816 170 L CB 0.688 42.586 42.059 -0.269 0.000 1.191 170 L HN 0.906 nan 8.230 nan 0.000 0.431 171 Q N 1.898 121.603 119.800 -0.159 0.000 2.407 171 Q HA 0.168 4.506 4.340 -0.003 0.000 0.214 171 Q C 1.325 177.264 176.000 -0.101 0.000 1.043 171 Q CA 0.365 56.112 55.803 -0.094 0.000 0.983 171 Q CB 0.587 29.282 28.738 -0.072 0.000 1.211 171 Q HN 0.819 nan 8.270 nan 0.000 0.564 172 S N -0.594 115.065 115.700 -0.068 0.000 2.419 172 S HA -0.177 4.292 4.470 -0.003 0.000 0.233 172 S C 1.799 176.351 174.600 -0.079 0.000 1.016 172 S CA 1.274 59.436 58.200 -0.063 0.000 0.974 172 S CB -0.384 62.790 63.200 -0.043 0.000 0.786 172 S HN 0.666 nan 8.310 nan 0.000 0.492 173 S N 0.642 116.291 115.700 -0.085 0.000 2.555 173 S HA 0.348 4.816 4.470 -0.003 0.000 0.230 173 S C 1.705 176.220 174.600 -0.141 0.000 0.978 173 S CA 0.657 58.801 58.200 -0.093 0.000 0.934 173 S CB -0.849 62.307 63.200 -0.073 0.000 0.766 173 S HN 1.526 nan 8.310 nan 0.000 0.533 174 G N 0.352 109.048 108.800 -0.174 0.000 2.176 174 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.253 174 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.253 174 G C -0.103 174.612 174.900 -0.308 0.000 0.979 174 G CA 0.305 45.256 45.100 -0.249 0.000 0.641 174 G HN 0.539 nan 8.290 nan 0.000 0.530 175 L N -0.339 120.742 121.223 -0.236 0.000 2.334 175 L HA 0.707 5.046 4.340 -0.003 0.000 0.272 175 L C 0.562 177.249 176.870 -0.306 0.000 1.020 175 L CA -1.510 53.220 54.840 -0.184 0.000 0.812 175 L CB 0.967 42.978 42.059 -0.080 0.000 1.264 175 L HN 0.058 nan 8.230 nan 0.000 0.439 176 Y N 0.152 120.276 120.300 -0.295 0.000 2.374 176 Y HA 0.442 4.990 4.550 -0.003 0.000 0.322 176 Y C 0.495 176.150 175.900 -0.409 0.000 1.275 176 Y CA -0.109 57.684 58.100 -0.512 0.000 1.307 176 Y CB 1.731 39.509 38.460 -1.136 0.000 1.282 176 Y HN 0.426 nan 8.280 nan 0.000 0.509 177 S N 2.117 117.848 115.700 0.053 0.000 2.603 177 S HA 0.678 5.147 4.470 -0.003 0.000 0.274 177 S C -2.070 172.686 174.600 0.260 0.000 1.168 177 S CA -0.668 57.646 58.200 0.189 0.000 0.963 177 S CB 0.253 63.525 63.200 0.121 0.000 1.078 177 S HN 0.588 nan 8.310 nan 0.000 0.477 178 L N 2.464 123.884 121.223 0.329 0.000 2.424 178 L HA 1.009 5.348 4.340 -0.003 0.000 0.258 178 L C -0.582 176.419 176.870 0.218 0.000 0.995 178 L CA -0.509 54.490 54.840 0.265 0.000 0.821 178 L CB 1.650 43.882 42.059 0.289 0.000 1.383 178 L HN 0.573 nan 8.230 nan 0.000 0.410 179 S N 0.622 116.457 115.700 0.225 0.000 2.568 179 S HA 0.891 5.359 4.470 -0.003 0.000 0.302 179 S C -0.431 174.398 174.600 0.380 0.000 1.082 179 S CA -0.472 57.871 58.200 0.238 0.000 1.009 179 S CB 1.564 64.843 63.200 0.131 0.000 1.069 179 S HN 1.089 nan 8.310 nan 0.000 0.500 180 S N 0.900 116.827 115.700 0.378 0.000 2.672 180 S HA 0.656 5.124 4.470 -0.003 0.000 0.291 180 S C -0.759 174.153 174.600 0.520 0.000 1.145 180 S CA -0.515 57.959 58.200 0.458 0.000 1.013 180 S CB 0.513 63.956 63.200 0.407 0.000 1.017 180 S HN 1.553 nan 8.310 nan 0.000 0.487 181 V N 2.474 122.632 119.914 0.407 0.000 2.864 181 V HA 0.994 5.113 4.120 -0.003 0.000 0.314 181 V C -0.678 175.359 176.094 -0.096 0.000 1.073 181 V CA -0.731 61.685 62.300 0.192 0.000 0.956 181 V CB 1.582 33.553 31.823 0.247 0.000 1.023 181 V HN 0.712 nan 8.190 nan 0.000 0.435 182 V N 2.022 121.698 119.914 -0.398 0.000 2.686 182 V HA 0.647 4.765 4.120 -0.003 0.000 0.306 182 V C -0.216 175.649 176.094 -0.383 0.000 1.065 182 V CA 0.183 62.170 62.300 -0.521 0.000 0.894 182 V CB 2.244 33.473 31.823 -0.991 0.000 1.004 182 V HN 1.228 nan 8.190 nan 0.000 0.424 183 T N 5.910 120.319 114.554 -0.241 0.000 2.799 183 T HA 0.706 5.054 4.350 -0.003 0.000 0.286 183 T C -0.496 174.084 174.700 -0.200 0.000 0.973 183 T CA 0.113 62.107 62.100 -0.177 0.000 1.035 183 T CB 0.910 69.737 68.868 -0.068 0.000 0.932 183 T HN 1.226 nan 8.240 nan 0.000 0.469 184 V N 2.950 122.740 119.914 -0.207 0.000 3.167 184 V HA 0.861 4.979 4.120 -0.003 0.000 0.310 184 V C -2.907 173.133 176.094 -0.090 0.000 1.207 184 V CA -2.824 59.377 62.300 -0.164 0.000 1.059 184 V CB 2.053 33.708 31.823 -0.280 0.000 1.079 184 V HN 0.608 nan 8.190 nan 0.000 0.446 185 P HA 0.289 nan 4.420 nan 0.000 0.281 185 P C 0.545 177.845 177.300 0.000 0.000 1.252 185 P CA 0.127 63.221 63.100 -0.010 0.000 0.778 185 P CB 1.688 33.394 31.700 0.010 0.000 0.895 186 S N 2.733 118.430 115.700 -0.004 0.000 2.365 186 S HA -0.196 4.272 4.470 -0.003 0.000 0.225 186 S C 2.046 176.662 174.600 0.027 0.000 1.039 186 S CA 2.252 60.455 58.200 0.005 0.000 1.033 186 S CB -1.140 62.061 63.200 0.002 0.000 0.887 186 S HN 0.743 nan 8.310 nan 0.000 0.447 187 S N 2.193 117.908 115.700 0.025 0.000 2.423 187 S HA -0.185 4.283 4.470 -0.003 0.000 0.238 187 S C 1.837 176.466 174.600 0.048 0.000 1.028 187 S CA 1.497 59.715 58.200 0.031 0.000 1.000 187 S CB -0.792 62.422 63.200 0.023 0.000 0.797 187 S HN 0.682 nan 8.310 nan 0.000 0.487 188 S N 1.172 116.915 115.700 0.071 0.000 2.558 188 S HA 0.265 4.733 4.470 -0.003 0.000 0.217 188 S C 1.602 176.302 174.600 0.166 0.000 0.975 188 S CA -0.058 58.207 58.200 0.108 0.000 0.912 188 S CB -0.684 62.605 63.200 0.149 0.000 0.776 188 S HN 0.518 nan 8.310 nan 0.000 0.526 189 L N 0.947 122.258 121.223 0.147 0.000 2.265 189 L HA 0.047 4.385 4.340 -0.003 0.000 0.215 189 L C 2.546 179.494 176.870 0.131 0.000 1.117 189 L CA 1.223 56.167 54.840 0.172 0.000 0.782 189 L CB -0.591 41.522 42.059 0.089 0.000 0.914 189 L HN 0.589 nan 8.230 nan 0.000 0.441 190 G N -1.792 107.057 108.800 0.083 0.000 3.020 190 G HA2 -0.043 3.915 3.960 -0.003 0.000 0.217 190 G HA3 -0.043 3.915 3.960 -0.003 0.000 0.217 190 G C 1.373 176.295 174.900 0.037 0.000 1.144 190 G CA 0.822 45.955 45.100 0.056 0.000 0.760 190 G HN 0.407 nan 8.290 nan 0.000 0.548 191 T N -3.480 111.093 114.554 0.031 0.000 2.958 191 T HA 0.277 4.625 4.350 -0.003 0.000 0.256 191 T C 0.620 175.298 174.700 -0.037 0.000 0.983 191 T CA -0.092 62.010 62.100 0.002 0.000 0.924 191 T CB 0.492 69.363 68.868 0.005 0.000 1.136 191 T HN 0.127 nan 8.240 nan 0.000 0.506 192 Q N 3.116 122.878 119.800 -0.063 0.000 2.274 192 Q HA 0.563 4.901 4.340 -0.003 0.000 0.260 192 Q C -0.418 175.347 176.000 -0.391 0.000 0.974 192 Q CA -0.393 55.272 55.803 -0.231 0.000 0.876 192 Q CB 1.731 30.302 28.738 -0.278 0.000 1.297 192 Q HN 0.428 nan 8.270 nan 0.000 0.446 193 T N 0.667 114.971 114.554 -0.418 0.000 2.907 193 T HA 0.615 4.963 4.350 -0.003 0.000 0.284 193 T C -0.867 173.510 174.700 -0.538 0.000 1.004 193 T CA -0.397 61.517 62.100 -0.310 0.000 1.063 193 T CB 0.545 69.342 68.868 -0.117 0.000 0.992 193 T HN 0.445 nan 8.240 nan 0.000 0.483 194 Y N 0.391 120.779 120.300 0.147 0.000 2.327 194 Y HA 0.497 5.046 4.550 -0.003 0.000 0.325 194 Y C 0.168 176.269 175.900 0.335 0.000 0.999 194 Y CA -0.843 57.422 58.100 0.276 0.000 1.195 194 Y CB 2.138 40.746 38.460 0.247 0.000 1.132 194 Y HN 0.782 nan 8.280 nan 0.000 0.455 195 T N 2.692 117.479 114.554 0.388 0.000 2.841 195 T HA 0.398 4.746 4.350 -0.003 0.000 0.285 195 T C -0.448 174.119 174.700 -0.221 0.000 0.991 195 T CA -0.730 61.428 62.100 0.096 0.000 0.966 195 T CB 0.295 69.178 68.868 0.025 0.000 0.962 195 T HN 0.747 nan 8.240 nan 0.000 0.438 196 c N 3.006 121.203 118.600 -0.672 0.000 2.388 196 c HA 0.678 5.246 4.570 -0.003 0.000 0.362 196 c C 0.078 173.854 174.090 -0.523 0.000 1.266 196 c CA -1.175 54.483 56.329 -1.119 0.000 2.028 196 c CB -1.113 40.572 42.510 -1.374 0.000 2.440 196 c HN 0.872 nan 8.230 nan 0.000 0.547 197 N N 1.903 120.347 118.700 -0.427 0.000 2.501 197 N HA 0.537 5.275 4.740 -0.003 0.000 0.245 197 N C -0.928 174.446 175.510 -0.226 0.000 0.974 197 N CA -0.440 52.464 53.050 -0.244 0.000 0.941 197 N CB 1.607 39.997 38.487 -0.161 0.000 1.122 197 N HN 0.645 nan 8.380 nan 0.000 0.507 198 V N 2.115 121.910 119.914 -0.199 0.000 2.427 198 V HA 0.382 4.500 4.120 -0.003 0.000 0.286 198 V C -0.082 175.934 176.094 -0.130 0.000 1.034 198 V CA -0.778 61.416 62.300 -0.177 0.000 0.893 198 V CB 1.236 32.944 31.823 -0.191 0.000 0.982 198 V HN 0.759 nan 8.190 nan 0.000 0.452 199 N N 2.154 120.784 118.700 -0.116 0.000 2.480 199 N HA 0.304 5.042 4.740 -0.003 0.000 0.289 199 N C -1.040 174.443 175.510 -0.044 0.000 1.073 199 N CA -0.547 52.458 53.050 -0.075 0.000 0.885 199 N CB 0.931 39.376 38.487 -0.071 0.000 1.421 199 N HN 0.930 nan 8.380 nan 0.000 0.503 200 H N 4.846 123.830 119.070 -0.143 0.000 2.572 200 H HA 0.197 4.751 4.556 -0.003 0.000 0.248 200 H C 0.461 175.744 175.328 -0.076 0.000 1.397 200 H CA -0.461 55.504 56.048 -0.139 0.000 1.319 200 H CB 0.699 30.375 29.762 -0.143 0.000 1.452 200 H HN 0.594 nan 8.280 nan 0.000 0.535 201 K N 2.455 122.735 120.400 -0.201 0.000 2.074 201 K HA -0.112 4.206 4.320 -0.003 0.000 0.209 201 K C -1.037 175.389 176.600 -0.290 0.000 1.048 201 K CA 1.094 57.262 56.287 -0.198 0.000 0.926 201 K CB -0.932 31.489 32.500 -0.130 0.000 0.713 201 K HN 0.479 nan 8.250 nan 0.000 0.444 202 P HA -0.170 nan 4.420 nan 0.000 0.217 202 P C 1.253 178.375 177.300 -0.297 0.000 1.148 202 P CA 1.730 64.599 63.100 -0.385 0.000 0.834 202 P CB 0.017 31.444 31.700 -0.456 0.000 0.783 203 S N -3.096 112.369 115.700 -0.392 0.000 2.539 203 S HA 0.128 4.597 4.470 -0.003 0.000 0.221 203 S C 0.407 174.980 174.600 -0.044 0.000 0.987 203 S CA -0.204 57.949 58.200 -0.079 0.000 0.929 203 S CB -1.168 62.128 63.200 0.160 0.000 0.832 203 S HN 0.113 nan 8.310 nan 0.000 0.492 204 N N 0.735 119.377 118.700 -0.096 0.000 2.740 204 N HA -0.130 4.608 4.740 -0.003 0.000 0.248 204 N C -1.124 174.373 175.510 -0.021 0.000 1.062 204 N CA 0.947 53.964 53.050 -0.055 0.000 0.704 204 N CB -1.939 36.527 38.487 -0.036 0.000 0.968 204 N HN 0.386 nan 8.380 nan 0.000 0.547 205 T N 0.748 115.302 114.554 0.000 0.000 2.772 205 T HA 0.364 4.713 4.350 -0.003 0.000 0.288 205 T C 0.044 174.740 174.700 -0.005 0.000 0.994 205 T CA -0.543 61.569 62.100 0.021 0.000 0.951 205 T CB 1.491 70.406 68.868 0.078 0.000 0.933 205 T HN 0.061 nan 8.240 nan 0.000 0.447 206 K N 2.429 122.812 120.400 -0.028 0.000 2.270 206 K HA 0.767 5.085 4.320 -0.003 0.000 0.255 206 K C -1.199 175.365 176.600 -0.060 0.000 0.936 206 K CA -0.837 55.421 56.287 -0.049 0.000 0.809 206 K CB 2.299 34.770 32.500 -0.048 0.000 1.131 206 K HN 0.292 nan 8.250 nan 0.000 0.427 207 V N 2.167 122.030 119.914 -0.085 0.000 2.760 207 V HA 0.258 4.376 4.120 -0.003 0.000 0.309 207 V C -1.206 174.820 176.094 -0.113 0.000 1.077 207 V CA -1.013 61.230 62.300 -0.095 0.000 0.910 207 V CB 2.249 34.003 31.823 -0.115 0.000 1.008 207 V HN 0.715 nan 8.190 nan 0.000 0.424 208 D N 3.204 123.546 120.400 -0.097 0.000 2.425 208 D HA 0.442 5.080 4.640 -0.003 0.000 0.240 208 D C -0.521 175.724 176.300 -0.092 0.000 1.080 208 D CA -0.503 53.435 54.000 -0.104 0.000 0.836 208 D CB 2.245 43.001 40.800 -0.073 0.000 1.125 208 D HN 0.392 nan 8.370 nan 0.000 0.525 209 K N 2.083 122.411 120.400 -0.120 0.000 2.367 209 K HA 0.307 4.626 4.320 -0.003 0.000 0.263 209 K C -0.572 176.009 176.600 -0.032 0.000 1.000 209 K CA -0.837 55.404 56.287 -0.077 0.000 0.891 209 K CB 0.865 33.309 32.500 -0.093 0.000 1.117 209 K HN 0.057 nan 8.250 nan 0.000 0.443 210 R N 3.115 123.628 120.500 0.022 0.000 2.298 210 R HA 0.361 4.700 4.340 -0.003 0.000 0.310 210 R C -1.300 175.076 176.300 0.126 0.000 1.068 210 R CA -0.264 55.883 56.100 0.078 0.000 0.957 210 R CB 0.562 30.896 30.300 0.058 0.000 1.003 210 R HN 0.366 nan 8.270 nan 0.000 0.454 211 V N 5.669 125.711 119.914 0.214 0.000 2.555 211 V HA 0.535 4.653 4.120 -0.003 0.000 0.302 211 V C -0.428 175.798 176.094 0.220 0.000 1.038 211 V CA -0.591 61.847 62.300 0.230 0.000 0.887 211 V CB 1.432 33.453 31.823 0.330 0.000 0.991 211 V HN 1.000 nan 8.190 nan 0.000 0.434 212 E N 3.591 123.886 120.200 0.157 0.000 2.423 212 E HA 0.564 4.912 4.350 -0.003 0.000 0.280 212 E C -3.069 173.587 176.600 0.093 0.000 1.030 212 E CA -1.961 54.519 56.400 0.134 0.000 0.812 212 E CB 1.044 30.817 29.700 0.122 0.000 1.313 212 E HN 0.364 nan 8.360 nan 0.000 0.456 213 P HA 0.000 nan 4.420 nan 0.000 0.216 213 P CA 0.000 63.132 63.100 0.053 0.000 0.800 213 P CB 0.000 31.728 31.700 0.047 0.000 0.726