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 2p8l_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 XXXXTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLX XQTYTcNVNH 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 0.000 176.324 176.300 0.041 0.000 0.893 1 R CA 0.000 56.116 56.100 0.026 0.000 0.921 1 R CB 0.000 30.316 30.300 0.027 0.000 0.687 2 I N 3.205 123.793 120.570 0.029 0.000 2.359 2 I HA 0.408 4.579 4.170 0.001 0.000 0.294 2 I C 0.006 176.174 176.117 0.085 0.000 0.987 2 I CA -0.464 60.874 61.300 0.064 0.000 1.225 2 I CB 2.059 40.022 38.000 -0.062 0.000 1.366 2 I HN 0.687 nan 8.210 nan 0.000 0.466 3 T N 4.302 118.938 114.554 0.136 0.000 2.952 3 T HA 0.758 5.109 4.350 0.001 0.000 0.305 3 T C -0.927 173.880 174.700 0.178 0.000 1.064 3 T CA -0.771 61.406 62.100 0.128 0.000 1.008 3 T CB 1.681 70.603 68.868 0.090 0.000 1.078 3 T HN 0.241 nan 8.240 nan 0.000 0.459 4 L N 1.545 122.866 121.223 0.165 0.000 2.354 4 L HA 0.814 5.154 4.340 0.001 0.000 0.264 4 L C -0.292 176.654 176.870 0.127 0.000 1.008 4 L CA -0.774 54.169 54.840 0.172 0.000 0.819 4 L CB 2.329 44.473 42.059 0.141 0.000 1.339 4 L HN 0.832 nan 8.230 nan 0.000 0.420 5 K N 1.201 121.666 120.400 0.109 0.000 2.553 5 K HA 0.515 4.836 4.320 0.001 0.000 0.250 5 K C -1.474 175.190 176.600 0.107 0.000 0.953 5 K CA -0.621 55.727 56.287 0.101 0.000 0.800 5 K CB 1.728 34.275 32.500 0.079 0.000 1.243 5 K HN 0.548 nan 8.250 nan 0.000 0.435 6 E N 1.245 121.525 120.200 0.134 0.000 2.301 6 E HA 0.295 4.646 4.350 0.001 0.000 0.275 6 E C -0.864 175.827 176.600 0.152 0.000 1.030 6 E CA -0.322 56.198 56.400 0.199 0.000 0.852 6 E CB 1.653 31.515 29.700 0.270 0.000 1.060 6 E HN 0.544 nan 8.360 nan 0.000 0.401 7 S N 0.752 116.545 115.700 0.154 0.000 2.569 7 S HA 0.949 5.420 4.470 0.001 0.000 0.280 7 S C -0.009 174.627 174.600 0.060 0.000 1.111 7 S CA -0.278 57.973 58.200 0.086 0.000 0.887 7 S CB 2.117 65.353 63.200 0.060 0.000 1.095 7 S HN 0.781 nan 8.310 nan 0.000 0.476 8 G N 0.761 109.575 108.800 0.022 0.000 2.327 8 G HA2 0.468 4.429 3.960 0.001 0.000 0.291 8 G HA3 0.468 4.429 3.960 0.001 0.000 0.291 8 G C -3.499 171.390 174.900 -0.018 0.000 1.290 8 G CA -0.614 44.477 45.100 -0.016 0.000 0.857 8 G HN 0.766 nan 8.290 nan 0.000 0.520 9 P HA 0.354 nan 4.420 nan 0.000 0.285 9 P C -2.057 175.236 177.300 -0.012 0.000 1.259 9 P CA -1.361 61.727 63.100 -0.020 0.000 0.794 9 P CB 2.245 33.929 31.700 -0.026 0.000 0.940 10 P HA 0.047 nan 4.420 nan 0.000 0.229 10 P C 0.019 177.348 177.300 0.047 0.000 1.160 10 P CA 0.700 63.814 63.100 0.023 0.000 0.777 10 P CB 0.460 32.169 31.700 0.016 0.000 0.814 11 L N -0.401 120.853 121.223 0.052 0.000 2.408 11 L HA 0.432 4.773 4.340 0.001 0.000 0.268 11 L C -0.350 176.555 176.870 0.059 0.000 0.986 11 L CA -0.842 54.056 54.840 0.096 0.000 0.820 11 L CB 2.482 44.630 42.059 0.148 0.000 1.303 11 L HN -0.314 nan 8.230 nan 0.000 0.411 12 V N 1.455 121.404 119.914 0.058 0.000 3.087 12 V HA 0.546 4.666 4.120 0.001 0.000 0.306 12 V C -0.603 175.500 176.094 0.016 0.000 1.187 12 V CA -1.216 61.094 62.300 0.017 0.000 0.999 12 V CB 2.407 34.217 31.823 -0.022 0.000 1.049 12 V HN 0.556 nan 8.190 nan 0.000 0.431 13 K N 2.250 122.646 120.400 -0.006 0.000 2.110 13 K HA 0.565 4.886 4.320 0.001 0.000 0.263 13 K C -2.758 173.824 176.600 -0.030 0.000 0.975 13 K CA -1.810 54.463 56.287 -0.023 0.000 0.895 13 K CB 1.381 33.864 32.500 -0.029 0.000 1.060 13 K HN 0.377 nan 8.250 nan 0.000 0.448 14 P HA -0.104 nan 4.420 nan 0.000 0.266 14 P C -0.066 177.213 177.300 -0.034 0.000 1.195 14 P CA 0.814 63.893 63.100 -0.035 0.000 0.768 14 P CB 0.545 32.220 31.700 -0.042 0.000 0.838 15 T N -1.805 112.730 114.554 -0.032 0.000 7.058 15 T HA -0.230 4.121 4.350 0.001 0.000 0.289 15 T C 0.358 175.037 174.700 -0.035 0.000 2.142 15 T CA 0.666 62.746 62.100 -0.032 0.000 3.531 15 T CB -2.194 66.656 68.868 -0.030 0.000 1.423 15 T HN 0.507 nan 8.240 nan 0.000 1.040 16 Q N 1.174 120.952 119.800 -0.037 0.000 2.316 16 Q HA 0.569 4.910 4.340 0.001 0.000 0.215 16 Q C -0.210 175.758 176.000 -0.053 0.000 1.020 16 Q CA -0.095 55.683 55.803 -0.041 0.000 0.970 16 Q CB 0.723 29.439 28.738 -0.038 0.000 1.187 16 Q HN 0.428 nan 8.270 nan 0.000 0.546 17 T N 1.701 116.219 114.554 -0.059 0.000 2.771 17 T HA 0.399 4.749 4.350 0.001 0.000 0.281 17 T C -0.941 173.703 174.700 -0.094 0.000 0.982 17 T CA -0.543 61.512 62.100 -0.075 0.000 0.978 17 T CB 0.470 69.298 68.868 -0.068 0.000 0.930 17 T HN 0.251 nan 8.240 nan 0.000 0.447 18 L N 4.095 125.240 121.223 -0.129 0.000 2.272 18 L HA 0.600 4.940 4.340 0.001 0.000 0.289 18 L C -0.310 176.435 176.870 -0.208 0.000 1.032 18 L CA 0.168 54.903 54.840 -0.175 0.000 0.810 18 L CB 1.252 43.170 42.059 -0.234 0.000 1.205 18 L HN 0.536 nan 8.230 nan 0.000 0.422 19 T N 6.642 121.086 114.554 -0.184 0.000 2.786 19 T HA 0.584 4.934 4.350 0.001 0.000 0.283 19 T C -0.388 174.192 174.700 -0.199 0.000 0.992 19 T CA -0.297 61.696 62.100 -0.180 0.000 0.954 19 T CB 0.704 69.507 68.868 -0.108 0.000 0.934 19 T HN 0.445 nan 8.240 nan 0.000 0.440 20 L N 2.714 123.766 121.223 -0.284 0.000 2.342 20 L HA 0.669 5.010 4.340 0.001 0.000 0.271 20 L C 0.075 176.921 176.870 -0.040 0.000 1.008 20 L CA -0.863 53.827 54.840 -0.251 0.000 0.818 20 L CB 2.173 43.877 42.059 -0.592 0.000 1.296 20 L HN 0.544 nan 8.230 nan 0.000 0.427 21 T N 0.502 115.160 114.554 0.172 0.000 2.824 21 T HA 0.244 4.594 4.350 0.001 0.000 0.282 21 T C -0.983 173.951 174.700 0.389 0.000 0.993 21 T CA -0.356 61.906 62.100 0.270 0.000 0.967 21 T CB 1.599 70.539 68.868 0.120 0.000 0.960 21 T HN 0.594 nan 8.240 nan 0.000 0.441 22 c N 3.837 122.667 118.600 0.384 0.000 2.271 22 c HA 0.674 5.244 4.570 0.001 0.000 0.323 22 c C 0.169 174.347 174.090 0.147 0.000 1.245 22 c CA -0.368 56.075 56.329 0.190 0.000 1.548 22 c CB -1.186 41.310 42.510 -0.022 0.000 2.214 22 c HN 0.889 nan 8.230 nan 0.000 0.477 23 S N 5.927 121.668 115.700 0.068 0.000 2.442 23 S HA 0.774 5.245 4.470 0.001 0.000 0.297 23 S C -0.572 174.012 174.600 -0.026 0.000 1.131 23 S CA -0.388 57.758 58.200 -0.090 0.000 1.092 23 S CB 0.544 63.699 63.200 -0.075 0.000 0.998 23 S HN 0.718 nan 8.310 nan 0.000 0.478 24 F N 0.064 119.945 119.950 -0.114 0.000 2.654 24 F HA 0.943 5.471 4.527 0.001 0.000 0.334 24 F C -0.129 175.526 175.800 -0.242 0.000 1.078 24 F CA -1.166 56.736 58.000 -0.163 0.000 0.986 24 F CB 1.120 39.980 39.000 -0.232 0.000 1.362 24 F HN 0.491 nan 8.300 nan 0.000 0.498 25 S N -1.494 114.254 115.700 0.080 0.000 2.547 25 S HA 0.671 5.142 4.470 0.001 0.000 0.270 25 S C -0.127 174.513 174.600 0.068 0.000 1.150 25 S CA -0.401 57.797 58.200 -0.003 0.000 0.850 25 S CB 1.073 64.263 63.200 -0.017 0.000 1.118 25 S HN 2.395 nan 8.310 nan 0.000 0.461 26 G N 0.250 109.083 108.800 0.056 0.000 2.195 26 G HA2 -0.020 3.941 3.960 0.001 0.000 0.224 26 G HA3 -0.020 3.941 3.960 0.001 0.000 0.224 26 G C -0.228 174.801 174.900 0.216 0.000 0.990 26 G CA 0.396 45.566 45.100 0.117 0.000 0.639 26 G HN 2.051 nan 8.290 nan 0.000 0.514 27 F N -0.756 119.248 119.950 0.091 0.000 2.741 27 F HA 0.863 5.391 4.527 0.001 0.000 0.313 27 F C -0.646 175.268 175.800 0.190 0.000 1.153 27 F CA -0.861 57.184 58.000 0.075 0.000 0.931 27 F CB 1.225 40.205 39.000 -0.033 0.000 1.335 27 F HN 0.361 nan 8.300 nan 0.000 0.460 28 S N 0.832 116.733 115.700 0.335 0.000 2.542 28 S HA 0.620 5.091 4.470 0.001 0.000 0.293 28 S C -0.786 174.015 174.600 0.335 0.000 1.089 28 S CA -0.507 57.843 58.200 0.250 0.000 0.961 28 S CB 1.543 64.846 63.200 0.173 0.000 1.062 28 S HN 0.758 nan 8.310 nan 0.000 0.483 29 L N 4.149 125.549 121.223 0.295 0.000 2.779 29 L HA 0.356 4.697 4.340 0.001 0.000 0.239 29 L C 1.335 178.310 176.870 0.174 0.000 1.245 29 L CA 0.619 55.606 54.840 0.244 0.000 1.064 29 L CB -0.639 41.583 42.059 0.271 0.000 1.350 29 L HN 0.791 nan 8.230 nan 0.000 0.455 30 S N -4.399 111.401 115.700 0.168 0.000 2.604 30 S HA 0.247 4.718 4.470 0.001 0.000 0.235 30 S C 0.358 175.047 174.600 0.147 0.000 1.043 30 S CA -0.590 57.691 58.200 0.135 0.000 0.997 30 S CB 0.322 63.590 63.200 0.114 0.000 0.956 30 S HN 0.219 nan 8.310 nan 0.000 0.535 31 D N 2.518 123.019 120.400 0.169 0.000 2.389 31 D HA 0.249 4.890 4.640 0.001 0.000 0.247 31 D C -0.392 176.002 176.300 0.157 0.000 1.128 31 D CA -0.345 53.762 54.000 0.178 0.000 0.884 31 D CB 0.328 41.245 40.800 0.195 0.000 1.194 31 D HN 0.286 nan 8.370 nan 0.000 0.441 32 F N 1.549 121.534 119.950 0.058 0.000 2.612 32 F HA 0.209 4.737 4.527 0.001 0.000 0.389 32 F C 1.646 177.459 175.800 0.022 0.000 1.055 32 F CA 0.922 58.943 58.000 0.035 0.000 1.232 32 F CB 0.141 39.153 39.000 0.021 0.000 1.044 32 F HN 0.582 nan 8.300 nan 0.000 0.560 33 G N 3.780 111.963 108.800 -1.028 0.000 2.205 33 G HA2 -0.278 3.682 3.960 0.001 0.000 0.269 33 G HA3 -0.278 3.682 3.960 0.001 0.000 0.269 33 G C 0.217 174.931 174.900 -0.311 0.000 0.977 33 G CA 0.297 44.901 45.100 -0.826 0.000 0.652 33 G HN 0.784 nan 8.290 nan 0.000 0.539 34 V N 0.162 119.961 119.914 -0.191 0.000 3.096 34 V HA 0.638 4.759 4.120 0.001 0.000 0.306 34 V C 1.098 177.110 176.094 -0.136 0.000 1.088 34 V CA 0.885 63.073 62.300 -0.187 0.000 1.129 34 V CB 1.344 33.096 31.823 -0.118 0.000 1.014 34 V HN 1.425 nan 8.190 nan 0.000 0.486 35 G N 1.228 109.741 108.800 -0.478 0.000 2.466 35 G HA2 0.463 4.423 3.960 0.001 0.000 0.291 35 G HA3 0.463 4.423 3.960 0.001 0.000 0.291 35 G C -2.376 172.197 174.900 -0.546 0.000 1.460 35 G CA -0.810 44.032 45.100 -0.431 0.000 0.791 35 G HN 0.548 nan 8.290 nan 0.000 0.505 36 W N -0.144 120.936 121.300 -0.367 0.000 2.587 36 W HA 0.757 5.418 4.660 0.001 0.000 0.324 36 W C -0.530 175.831 176.519 -0.264 0.000 1.040 36 W CA -0.615 56.592 57.345 -0.230 0.000 1.222 36 W CB 2.192 31.570 29.460 -0.136 0.000 1.381 36 W HN 0.351 nan 8.180 nan 0.000 0.483 37 I N 3.752 124.432 120.570 0.184 0.000 2.647 37 I HA 0.488 4.658 4.170 0.001 0.000 0.295 37 I C -0.150 176.149 176.117 0.303 0.000 1.078 37 I CA -1.131 60.290 61.300 0.202 0.000 1.048 37 I CB 1.841 39.995 38.000 0.256 0.000 1.239 37 I HN 0.354 nan 8.210 nan 0.000 0.421 38 R N 4.720 125.301 120.500 0.135 0.000 2.892 38 R HA 0.726 5.067 4.340 0.001 0.000 0.265 38 R C -1.451 174.872 176.300 0.038 0.000 1.025 38 R CA -0.729 55.303 56.100 -0.114 0.000 0.982 38 R CB 2.142 32.076 30.300 -0.611 0.000 1.185 38 R HN 0.728 nan 8.270 nan 0.000 0.484 39 Q N 2.235 122.016 119.800 -0.032 0.000 2.374 39 Q HA 0.391 4.732 4.340 0.001 0.000 0.250 39 Q C -2.656 173.353 176.000 0.016 0.000 0.918 39 Q CA -1.922 53.925 55.803 0.074 0.000 0.778 39 Q CB 2.641 31.528 28.738 0.250 0.000 1.328 39 Q HN 0.443 nan 8.270 nan 0.000 0.445 40 P HA 0.127 nan 4.420 nan 0.000 0.271 40 P C -2.587 174.747 177.300 0.056 0.000 1.218 40 P CA -0.971 62.149 63.100 0.033 0.000 0.780 40 P CB 0.105 31.828 31.700 0.039 0.000 0.901 41 P HA -0.034 nan 4.420 nan 0.000 0.261 41 P C 0.926 178.268 177.300 0.070 0.000 1.183 41 P CA 1.144 64.290 63.100 0.076 0.000 0.761 41 P CB -0.084 31.671 31.700 0.092 0.000 0.785 42 G N 1.814 110.655 108.800 0.067 0.000 2.155 42 G HA2 -0.231 3.730 3.960 0.001 0.000 0.257 42 G HA3 -0.231 3.730 3.960 0.001 0.000 0.257 42 G C 0.223 175.154 174.900 0.053 0.000 0.983 42 G CA 0.184 45.320 45.100 0.059 0.000 0.676 42 G HN 0.568 nan 8.290 nan 0.000 0.528 43 K N -0.295 120.139 120.400 0.057 0.000 2.354 43 K HA 0.843 5.163 4.320 0.001 0.000 0.238 43 K C 0.599 177.233 176.600 0.057 0.000 1.068 43 K CA -0.130 56.189 56.287 0.053 0.000 0.925 43 K CB 1.337 33.869 32.500 0.052 0.000 1.286 43 K HN 0.517 nan 8.250 nan 0.000 0.500 44 A N 0.701 123.554 122.820 0.056 0.000 2.272 44 A HA 0.458 4.779 4.320 0.001 0.000 0.275 44 A C 0.072 177.707 177.584 0.085 0.000 1.096 44 A CA -0.539 51.533 52.037 0.060 0.000 0.822 44 A CB 0.016 19.049 19.000 0.053 0.000 1.088 44 A HN 0.542 nan 8.150 nan 0.000 0.495 45 L N 0.537 121.819 121.223 0.097 0.000 2.426 45 L HA 0.338 4.679 4.340 0.001 0.000 0.271 45 L C 0.568 177.535 176.870 0.161 0.000 1.169 45 L CA 0.196 55.126 54.840 0.150 0.000 0.836 45 L CB 0.594 42.750 42.059 0.162 0.000 1.112 45 L HN 0.857 nan 8.230 nan 0.000 0.465 46 E N 2.551 122.862 120.200 0.185 0.000 2.260 46 E HA 0.126 4.477 4.350 0.001 0.000 0.266 46 E C -1.555 175.196 176.600 0.251 0.000 0.887 46 E CA -0.785 55.731 56.400 0.193 0.000 0.777 46 E CB 1.178 30.956 29.700 0.129 0.000 1.205 46 E HN 0.477 nan 8.360 nan 0.000 0.414 47 W N 6.294 127.654 121.300 0.099 0.000 2.253 47 W HA 0.175 4.835 4.660 0.001 0.000 0.322 47 W C -0.233 176.352 176.519 0.110 0.000 1.342 47 W CA 0.073 57.476 57.345 0.098 0.000 1.218 47 W CB 0.594 30.095 29.460 0.069 0.000 1.205 47 W HN 0.694 nan 8.180 nan 0.000 0.551 48 L N 4.399 125.361 121.223 -0.435 0.000 2.435 48 L HA 0.567 4.908 4.340 0.001 0.000 0.195 48 L C 0.880 177.318 176.870 -0.721 0.000 1.072 48 L CA 0.358 54.997 54.840 -0.335 0.000 0.833 48 L CB -0.637 41.366 42.059 -0.094 0.000 1.081 48 L HN 0.501 nan 8.230 nan 0.000 0.485 49 A N -0.413 121.711 122.820 -1.160 0.000 2.515 49 A HA 0.690 5.010 4.320 0.001 0.000 0.292 49 A C -2.009 175.132 177.584 -0.738 0.000 1.065 49 A CA -0.328 51.102 52.037 -1.011 0.000 0.641 49 A CB 1.496 20.267 19.000 -0.381 0.000 1.306 49 A HN 0.020 nan 8.150 nan 0.000 0.441 50 I N -0.104 120.208 120.570 -0.429 0.000 2.841 50 I HA 0.781 4.952 4.170 0.001 0.000 0.298 50 I C -1.817 174.061 176.117 -0.399 0.000 1.304 50 I CA -0.829 60.272 61.300 -0.331 0.000 1.019 50 I CB 1.786 39.675 38.000 -0.185 0.000 1.282 50 I HN 0.858 nan 8.210 nan 0.000 0.432 51 I N 5.713 126.007 120.570 -0.461 0.000 2.686 51 I HA 0.504 4.675 4.170 0.001 0.000 0.295 51 I C -1.628 174.205 176.117 -0.473 0.000 1.114 51 I CA -0.425 60.665 61.300 -0.350 0.000 1.038 51 I CB 1.759 39.684 38.000 -0.127 0.000 1.238 51 I HN 0.569 nan 8.210 nan 0.000 0.420 52 Y N 3.224 123.486 120.300 -0.063 0.000 2.567 52 Y HA 0.259 4.810 4.550 0.001 0.000 0.333 52 Y C 1.530 177.404 175.900 -0.043 0.000 1.106 52 Y CA -0.335 57.715 58.100 -0.085 0.000 1.157 52 Y CB 1.710 40.104 38.460 -0.110 0.000 1.277 52 Y HN 0.593 nan 8.280 nan 0.000 0.490 53 S N -1.110 114.667 115.700 0.129 0.000 2.500 53 S HA -0.176 4.294 4.470 0.001 0.000 0.239 53 S C 0.756 175.411 174.600 0.092 0.000 0.989 53 S CA 1.362 59.621 58.200 0.100 0.000 0.951 53 S CB -0.505 62.750 63.200 0.091 0.000 0.759 53 S HN 0.802 nan 8.310 nan 0.000 0.523 54 D N -0.073 120.378 120.400 0.085 0.000 2.328 54 D HA 0.130 4.771 4.640 0.001 0.000 0.221 54 D C 0.326 176.671 176.300 0.076 0.000 1.072 54 D CA 0.380 54.420 54.000 0.067 0.000 0.850 54 D CB -0.531 40.288 40.800 0.031 0.000 0.922 54 D HN 0.276 nan 8.370 nan 0.000 0.516 55 D N -0.665 119.793 120.400 0.097 0.000 3.006 55 D HA -0.188 4.453 4.640 0.001 0.000 0.205 55 D C -0.770 175.591 176.300 0.100 0.000 1.075 55 D CA 0.833 54.887 54.000 0.091 0.000 1.000 55 D CB -1.200 39.644 40.800 0.073 0.000 1.097 55 D HN 0.348 nan 8.370 nan 0.000 0.426 56 D N 0.642 121.126 120.400 0.141 0.000 2.424 56 D HA 0.322 4.962 4.640 0.001 0.000 0.244 56 D C -0.142 176.273 176.300 0.192 0.000 1.134 56 D CA 0.637 54.733 54.000 0.159 0.000 0.881 56 D CB 0.510 41.391 40.800 0.135 0.000 1.191 56 D HN 0.226 nan 8.370 nan 0.000 0.445 57 K N 2.923 123.380 120.400 0.094 0.000 2.469 57 K HA 0.614 4.935 4.320 0.001 0.000 0.254 57 K C -0.476 176.071 176.600 -0.089 0.000 0.939 57 K CA -1.026 55.225 56.287 -0.059 0.000 0.812 57 K CB 2.265 34.677 32.500 -0.148 0.000 1.301 57 K HN 0.199 nan 8.250 nan 0.000 0.433 58 R N 1.611 121.985 120.500 -0.211 0.000 2.725 58 R HA 0.478 4.819 4.340 0.001 0.000 0.277 58 R C -1.305 174.831 176.300 -0.272 0.000 0.987 58 R CA -0.851 55.218 56.100 -0.050 0.000 0.901 58 R CB 1.332 31.776 30.300 0.240 0.000 1.207 58 R HN 0.618 nan 8.270 nan 0.000 0.463 59 Y N -0.999 119.425 120.300 0.208 0.000 2.576 59 Y HA 0.323 4.873 4.550 0.001 0.000 0.346 59 Y C 0.652 176.723 175.900 0.285 0.000 1.018 59 Y CA -0.808 57.368 58.100 0.126 0.000 1.050 59 Y CB 2.032 40.527 38.460 0.058 0.000 1.280 59 Y HN 0.497 nan 8.280 nan 0.000 0.474 60 S N 2.597 118.545 115.700 0.413 0.000 2.516 60 S HA 0.100 4.571 4.470 0.001 0.000 0.282 60 S C -1.831 172.929 174.600 0.267 0.000 1.286 60 S CA -1.058 57.389 58.200 0.412 0.000 1.066 60 S CB 0.537 63.920 63.200 0.306 0.000 0.884 60 S HN 0.441 nan 8.310 nan 0.000 0.491 61 P HA -0.075 nan 4.420 nan 0.000 0.219 61 P C 1.153 178.512 177.300 0.098 0.000 1.146 61 P CA 0.988 64.174 63.100 0.142 0.000 0.808 61 P CB -0.023 31.748 31.700 0.117 0.000 0.779 62 S N -2.337 113.425 115.700 0.103 0.000 2.593 62 S HA 0.099 4.569 4.470 0.001 0.000 0.217 62 S C 1.244 175.879 174.600 0.058 0.000 0.966 62 S CA 0.281 58.524 58.200 0.072 0.000 0.914 62 S CB -0.433 62.812 63.200 0.074 0.000 0.776 62 S HN -0.059 nan 8.310 nan 0.000 0.523 63 L N 2.313 123.576 121.223 0.065 0.000 3.217 63 L HA 0.305 4.646 4.340 0.001 0.000 0.288 63 L C 1.642 178.500 176.870 -0.019 0.000 1.202 63 L CA 0.341 55.201 54.840 0.032 0.000 1.027 63 L CB -0.536 41.556 42.059 0.055 0.000 1.427 63 L HN 0.508 nan 8.230 nan 0.000 0.600 64 N N -0.120 118.572 118.700 -0.014 0.000 2.585 64 N HA -0.156 4.585 4.740 0.001 0.000 0.188 64 N C 1.077 176.467 175.510 -0.201 0.000 1.102 64 N CA 1.611 54.578 53.050 -0.139 0.000 0.920 64 N CB -0.029 38.432 38.487 -0.043 0.000 0.963 64 N HN 0.400 nan 8.380 nan 0.000 0.447 65 T N -2.511 111.974 114.554 -0.114 0.000 3.100 65 T HA 0.229 4.580 4.350 0.001 0.000 0.253 65 T C 1.549 176.179 174.700 -0.116 0.000 1.118 65 T CA 0.018 62.054 62.100 -0.106 0.000 1.058 65 T CB 0.059 68.891 68.868 -0.059 0.000 0.953 65 T HN 0.235 nan 8.240 nan 0.000 0.515 66 R N -0.250 120.176 120.500 -0.123 0.000 2.509 66 R HA 0.478 4.819 4.340 0.001 0.000 0.297 66 R C -0.225 175.991 176.300 -0.140 0.000 0.951 66 R CA -0.167 55.867 56.100 -0.109 0.000 1.103 66 R CB 0.592 30.851 30.300 -0.070 0.000 1.283 66 R HN 0.307 nan 8.270 nan 0.000 0.534 67 L N 0.851 121.947 121.223 -0.212 0.000 2.325 67 L HA 0.511 4.851 4.340 0.001 0.000 0.278 67 L C -0.489 176.201 176.870 -0.300 0.000 1.023 67 L CA -0.508 54.207 54.840 -0.208 0.000 0.811 67 L CB 2.291 44.291 42.059 -0.097 0.000 1.249 67 L HN -0.072 nan 8.230 nan 0.000 0.431 68 T N 3.523 118.036 114.554 -0.068 0.000 2.928 68 T HA 0.516 4.867 4.350 0.001 0.000 0.296 68 T C -0.792 174.011 174.700 0.171 0.000 1.000 68 T CA -0.330 61.807 62.100 0.061 0.000 0.989 68 T CB 2.022 70.884 68.868 -0.010 0.000 1.005 68 T HN 0.388 nan 8.240 nan 0.000 0.442 69 I N 2.186 122.941 120.570 0.308 0.000 2.509 69 I HA 0.755 4.926 4.170 0.001 0.000 0.293 69 I C -0.757 175.433 176.117 0.122 0.000 1.020 69 I CA -0.168 61.224 61.300 0.153 0.000 1.088 69 I CB 1.918 39.959 38.000 0.068 0.000 1.267 69 I HN 0.625 nan 8.210 nan 0.000 0.430 70 T N 6.360 120.980 114.554 0.111 0.000 2.894 70 T HA 0.454 4.805 4.350 0.001 0.000 0.309 70 T C -1.630 173.139 174.700 0.115 0.000 1.208 70 T CA -0.731 61.427 62.100 0.096 0.000 1.016 70 T CB 1.376 70.290 68.868 0.076 0.000 1.192 70 T HN 0.731 nan 8.240 nan 0.000 0.491 71 K N 1.765 122.227 120.400 0.104 0.000 2.395 71 K HA 0.614 4.935 4.320 0.001 0.000 0.247 71 K C -1.560 175.097 176.600 0.094 0.000 0.973 71 K CA -0.901 55.462 56.287 0.127 0.000 0.828 71 K CB 2.217 34.803 32.500 0.142 0.000 1.272 71 K HN 0.466 nan 8.250 nan 0.000 0.439 72 D N 2.130 122.581 120.400 0.085 0.000 2.408 72 D HA 0.140 4.781 4.640 0.001 0.000 0.261 72 D C 0.091 176.413 176.300 0.036 0.000 1.190 72 D CA -0.350 53.675 54.000 0.041 0.000 0.910 72 D CB 1.576 42.380 40.800 0.007 0.000 1.097 72 D HN 0.621 nan 8.370 nan 0.000 0.522 73 T N 0.891 115.483 114.554 0.062 0.000 2.737 73 T HA -0.136 4.214 4.350 0.001 0.000 0.269 73 T C 1.811 176.524 174.700 0.022 0.000 1.040 73 T CA 1.201 63.346 62.100 0.075 0.000 1.142 73 T CB 0.148 69.064 68.868 0.080 0.000 0.861 73 T HN 0.238 nan 8.240 nan 0.000 0.456 74 S N 0.544 116.243 115.700 -0.001 0.000 2.461 74 S HA 0.070 4.541 4.470 0.001 0.000 0.228 74 S C 1.741 176.299 174.600 -0.070 0.000 1.005 74 S CA 0.601 58.786 58.200 -0.025 0.000 0.942 74 S CB -0.008 63.184 63.200 -0.013 0.000 0.776 74 S HN 0.473 nan 8.310 nan 0.000 0.514 75 K N 0.858 121.199 120.400 -0.099 0.000 2.358 75 K HA 0.227 4.547 4.320 0.001 0.000 0.197 75 K C -0.519 175.899 176.600 -0.304 0.000 1.025 75 K CA -0.134 56.062 56.287 -0.153 0.000 1.104 75 K CB 0.062 32.495 32.500 -0.112 0.000 0.855 75 K HN 0.298 nan 8.250 nan 0.000 0.531 76 N N 2.649 121.117 118.700 -0.387 0.000 2.671 76 N HA -0.206 4.534 4.740 0.001 0.000 0.261 76 N C -1.205 173.526 175.510 -1.298 0.000 1.053 76 N CA 0.514 52.977 53.050 -0.977 0.000 0.732 76 N CB -0.549 37.329 38.487 -1.016 0.000 0.887 76 N HN 0.306 nan 8.380 nan 0.000 0.546 77 Q N -0.474 119.008 119.800 -0.531 0.000 2.456 77 Q HA 0.756 5.097 4.340 0.001 0.000 0.284 77 Q C -1.186 174.913 176.000 0.166 0.000 1.061 77 Q CA -0.911 54.782 55.803 -0.183 0.000 0.799 77 Q CB 2.965 31.639 28.738 -0.105 0.000 1.445 77 Q HN 0.039 nan 8.270 nan 0.000 0.411 78 V N 1.293 121.365 119.914 0.263 0.000 2.760 78 V HA 0.526 4.646 4.120 0.001 0.000 0.309 78 V C -0.893 175.416 176.094 0.359 0.000 1.077 78 V CA -0.689 61.794 62.300 0.306 0.000 0.910 78 V CB 2.170 34.181 31.823 0.312 0.000 1.008 78 V HN 0.530 nan 8.190 nan 0.000 0.424 79 V N 5.172 125.251 119.914 0.274 0.000 2.628 79 V HA 0.613 4.734 4.120 0.001 0.000 0.306 79 V C -0.814 175.323 176.094 0.071 0.000 1.045 79 V CA -0.713 61.695 62.300 0.180 0.000 0.905 79 V CB 1.969 33.836 31.823 0.074 0.000 0.997 79 V HN 0.660 nan 8.190 nan 0.000 0.436 80 L N 5.195 126.291 121.223 -0.211 0.000 2.376 80 L HA 0.767 5.108 4.340 0.001 0.000 0.275 80 L C -0.711 175.941 176.870 -0.363 0.000 0.987 80 L CA -0.002 54.566 54.840 -0.453 0.000 0.828 80 L CB 1.868 43.165 42.059 -1.270 0.000 1.249 80 L HN 0.456 nan 8.230 nan 0.000 0.409 81 V N 5.205 124.987 119.914 -0.221 0.000 2.769 81 V HA 0.941 5.062 4.120 0.001 0.000 0.312 81 V C -0.477 175.510 176.094 -0.179 0.000 1.058 81 V CA -0.209 61.981 62.300 -0.184 0.000 0.952 81 V CB 1.929 33.685 31.823 -0.111 0.000 1.019 81 V HN 0.784 nan 8.190 nan 0.000 0.445 82 V N 0.429 120.320 119.914 -0.038 0.000 3.175 82 V HA 0.874 4.995 4.120 0.001 0.000 0.264 82 V C -0.777 175.307 176.094 -0.018 0.000 1.816 82 V CA -0.250 62.033 62.300 -0.027 0.000 0.989 82 V CB 1.329 33.131 31.823 -0.035 0.000 1.332 82 V HN 1.258 nan 8.190 nan 0.000 0.466 83 S N 0.008 115.706 115.700 -0.004 0.000 2.685 83 S HA 0.831 5.301 4.470 0.001 0.000 0.282 83 S C -2.613 171.991 174.600 0.007 0.000 1.159 83 S CA -1.139 57.057 58.200 -0.005 0.000 0.833 83 S CB 1.794 64.991 63.200 -0.005 0.000 1.151 83 S HN 0.590 nan 8.310 nan 0.000 0.485 84 P HA -0.056 nan 4.420 nan 0.000 0.221 84 P C 1.542 178.857 177.300 0.026 0.000 1.145 84 P CA 1.197 64.300 63.100 0.005 0.000 0.795 84 P CB -0.273 31.414 31.700 -0.022 0.000 0.775 85 V N -4.108 115.821 119.914 0.026 0.000 3.217 85 V HA -0.048 4.073 4.120 0.001 0.000 0.264 85 V C 1.319 177.450 176.094 0.062 0.000 1.135 85 V CA 1.542 63.865 62.300 0.038 0.000 1.142 85 V CB -1.139 30.702 31.823 0.030 0.000 0.754 85 V HN 0.010 nan 8.190 nan 0.000 0.484 86 D N 1.378 121.823 120.400 0.075 0.000 2.355 86 D HA 0.027 4.668 4.640 0.001 0.000 0.218 86 D C 1.360 177.775 176.300 0.193 0.000 1.004 86 D CA 1.148 55.228 54.000 0.133 0.000 0.880 86 D CB 0.172 41.037 40.800 0.108 0.000 0.911 86 D HN 0.665 nan 8.370 nan 0.000 0.528 87 T N -0.390 114.246 114.554 0.137 0.000 2.834 87 T HA 0.487 4.837 4.350 0.001 0.000 0.298 87 T C -0.115 174.670 174.700 0.142 0.000 0.966 87 T CA -0.295 61.902 62.100 0.162 0.000 1.141 87 T CB 1.023 69.969 68.868 0.130 0.000 0.905 87 T HN 0.089 nan 8.240 nan 0.000 0.535 88 A N 3.522 126.446 122.820 0.174 0.000 2.483 88 A HA 0.629 4.949 4.320 0.001 0.000 0.294 88 A C -0.254 177.340 177.584 0.016 0.000 1.077 88 A CA -1.019 51.030 52.037 0.020 0.000 0.633 88 A CB 0.672 19.564 19.000 -0.179 0.000 1.318 88 A HN 0.772 nan 8.150 nan 0.000 0.455 89 T N 1.201 115.685 114.554 -0.117 0.000 2.799 89 T HA 0.580 4.930 4.350 0.001 0.000 0.286 89 T C -1.319 173.139 174.700 -0.404 0.000 0.973 89 T CA 0.506 62.494 62.100 -0.187 0.000 1.035 89 T CB 0.003 68.705 68.868 -0.276 0.000 0.932 89 T HN 0.321 nan 8.240 nan 0.000 0.469 90 Y N 2.547 122.712 120.300 -0.225 0.000 2.328 90 Y HA 0.556 5.106 4.550 0.001 0.000 0.337 90 Y C -0.269 175.601 175.900 -0.051 0.000 1.008 90 Y CA -1.098 56.989 58.100 -0.022 0.000 1.129 90 Y CB 0.756 39.278 38.460 0.103 0.000 1.185 90 Y HN 0.542 nan 8.280 nan 0.000 0.476 91 F N 2.255 122.442 119.950 0.395 0.000 2.532 91 F HA 0.620 5.147 4.527 0.001 0.000 0.321 91 F C -0.126 175.625 175.800 -0.081 0.000 1.089 91 F CA -1.116 57.024 58.000 0.233 0.000 0.926 91 F CB 1.311 40.505 39.000 0.324 0.000 1.168 91 F HN 0.506 nan 8.300 nan 0.000 0.459 92 c N 1.121 119.587 118.600 -0.223 0.000 2.529 92 c HA 1.021 5.591 4.570 0.001 0.000 0.329 92 c C -0.342 173.431 174.090 -0.530 0.000 1.194 92 c CA -0.681 55.152 56.329 -0.827 0.000 1.779 92 c CB 0.532 42.248 42.510 -1.323 0.000 2.322 92 c HN 1.130 nan 8.230 nan 0.000 0.500 93 A N 1.282 123.704 122.820 -0.663 0.000 2.587 93 A HA 0.733 5.053 4.320 0.001 0.000 0.293 93 A C -1.164 176.128 177.584 -0.487 0.000 1.087 93 A CA -0.341 51.295 52.037 -0.668 0.000 0.692 93 A CB 1.058 19.231 19.000 -1.378 0.000 1.291 93 A HN 1.198 nan 8.150 nan 0.000 0.407 94 H N 1.462 120.244 119.070 -0.481 0.000 2.481 94 H HA 0.608 5.165 4.556 0.001 0.000 0.339 94 H C -0.652 174.423 175.328 -0.423 0.000 1.131 94 H CA -0.176 55.556 56.048 -0.526 0.000 1.301 94 H CB 0.976 30.376 29.762 -0.603 0.000 1.476 94 H HN 0.726 nan 8.280 nan 0.000 0.529 95 R N 4.540 124.402 120.500 -1.065 0.000 2.476 95 R HA 0.296 4.636 4.340 0.001 0.000 0.305 95 R C -0.488 175.287 176.300 -0.875 0.000 0.965 95 R CA -0.795 54.895 56.100 -0.683 0.000 0.867 95 R CB 1.221 31.285 30.300 -0.394 0.000 1.176 95 R HN 0.746 nan 8.270 nan 0.000 0.447 96 R N 1.346 121.568 120.500 -0.464 0.000 2.694 96 R HA 0.181 4.521 4.340 0.001 0.000 0.268 96 R C 0.521 176.704 176.300 -0.195 0.000 1.061 96 R CA 0.290 56.245 56.100 -0.242 0.000 1.133 96 R CB 0.843 31.122 30.300 -0.035 0.000 1.020 96 R HN 0.734 nan 8.270 nan 0.000 0.475 97 G N 2.074 110.788 108.800 -0.143 0.000 2.535 97 G HA2 0.390 4.350 3.960 0.001 0.000 0.303 97 G HA3 0.390 4.350 3.960 0.001 0.000 0.303 97 G C -2.453 172.419 174.900 -0.046 0.000 1.237 97 G CA -1.276 43.728 45.100 -0.160 0.000 0.986 97 G HN 0.321 nan 8.290 nan 0.000 0.494 98 P HA 0.201 nan 4.420 nan 0.000 0.271 98 P C 0.625 178.017 177.300 0.153 0.000 1.218 98 P CA -0.026 63.135 63.100 0.102 0.000 0.780 98 P CB 0.738 32.546 31.700 0.181 0.000 0.901 99 T N 1.343 115.954 114.554 0.094 0.000 3.427 99 T HA 0.048 4.398 4.350 0.001 0.000 0.256 99 T C 0.657 175.403 174.700 0.075 0.000 1.172 99 T CA 0.661 62.808 62.100 0.077 0.000 1.018 99 T CB -0.622 68.273 68.868 0.045 0.000 0.981 99 T HN 0.200 nan 8.240 nan 0.000 0.555 100 M N 3.085 122.741 119.600 0.094 0.000 2.151 100 M HA 0.178 4.659 4.480 0.001 0.000 0.349 100 M C 0.903 177.325 176.300 0.203 0.000 1.284 100 M CA -1.153 54.159 55.300 0.019 0.000 1.173 100 M CB 0.684 33.223 32.600 -0.101 0.000 1.469 100 M HN 0.154 nan 8.290 nan 0.000 0.439 101 D N 2.137 122.607 120.400 0.117 0.000 2.234 101 D HA -0.010 4.630 4.640 0.001 0.000 0.205 101 D C 0.163 176.593 176.300 0.218 0.000 0.962 101 D CA 0.678 54.778 54.000 0.167 0.000 0.855 101 D CB 0.355 41.220 40.800 0.109 0.000 0.951 101 D HN 0.307 nan 8.370 nan 0.000 0.500 102 V N 0.230 120.261 119.914 0.195 0.000 2.577 102 V HA 0.401 4.522 4.120 0.001 0.000 0.303 102 V C -1.234 174.982 176.094 0.204 0.000 1.042 102 V CA -1.034 61.386 62.300 0.201 0.000 0.872 102 V CB 1.701 33.552 31.823 0.048 0.000 0.998 102 V HN 0.031 nan 8.190 nan 0.000 0.423 103 W N 1.685 122.971 121.300 -0.024 0.000 2.719 103 W HA 0.784 5.445 4.660 0.001 0.000 0.352 103 W C 0.672 177.216 176.519 0.042 0.000 1.085 103 W CA -0.601 56.730 57.345 -0.023 0.000 1.187 103 W CB 1.630 31.025 29.460 -0.109 0.000 1.417 103 W HN 0.777 nan 8.180 nan 0.000 0.557 104 G N 0.420 109.410 108.800 0.317 0.000 2.562 104 G HA2 0.241 4.202 3.960 0.001 0.000 0.275 104 G HA3 0.241 4.202 3.960 0.001 0.000 0.275 104 G C 0.634 175.776 174.900 0.404 0.000 1.196 104 G CA -0.395 44.872 45.100 0.278 0.000 0.908 104 G HN 0.622 nan 8.290 nan 0.000 0.524 105 Q N -0.241 119.736 119.800 0.295 0.000 2.167 105 Q HA 0.226 4.567 4.340 0.001 0.000 0.202 105 Q C 0.962 177.183 176.000 0.368 0.000 0.970 105 Q CA 1.099 57.078 55.803 0.294 0.000 0.855 105 Q CB -0.229 28.613 28.738 0.172 0.000 0.911 105 Q HN 1.655 nan 8.270 nan 0.000 0.438 106 G N 1.132 110.084 108.800 0.253 0.000 2.697 106 G HA2 -0.092 3.869 3.960 0.001 0.000 0.686 106 G HA3 -0.092 3.869 3.960 0.001 0.000 0.686 106 G C -1.355 173.511 174.900 -0.058 0.000 1.179 106 G CA -0.244 44.792 45.100 -0.107 0.000 0.765 106 G HN 0.459 nan 8.290 nan 0.000 0.649 107 I N 1.125 121.665 120.570 -0.051 0.000 2.465 107 I HA 0.679 4.850 4.170 0.001 0.000 0.291 107 I C 0.383 176.524 176.117 0.040 0.000 1.014 107 I CA -0.748 60.570 61.300 0.030 0.000 1.093 107 I CB 1.818 39.870 38.000 0.087 0.000 1.267 107 I HN 0.607 nan 8.210 nan 0.000 0.431 108 T N 6.699 121.274 114.554 0.036 0.000 2.780 108 T HA 0.414 4.764 4.350 0.001 0.000 0.294 108 T C -0.445 174.309 174.700 0.089 0.000 0.949 108 T CA -0.289 61.848 62.100 0.062 0.000 1.074 108 T CB 0.959 69.851 68.868 0.040 0.000 0.910 108 T HN 0.307 nan 8.240 nan 0.000 0.501 109 V N 4.177 124.179 119.914 0.147 0.000 2.444 109 V HA 0.453 4.574 4.120 0.001 0.000 0.294 109 V C 0.182 176.362 176.094 0.144 0.000 1.022 109 V CA -0.830 61.539 62.300 0.114 0.000 0.850 109 V CB 1.993 33.847 31.823 0.051 0.000 0.992 109 V HN 0.926 nan 8.190 nan 0.000 0.426 110 T N 6.001 120.635 114.554 0.133 0.000 2.823 110 T HA 0.614 4.965 4.350 0.001 0.000 0.279 110 T C -0.323 174.469 174.700 0.153 0.000 0.998 110 T CA -0.329 61.877 62.100 0.176 0.000 0.994 110 T CB 1.197 70.215 68.868 0.249 0.000 0.960 110 T HN 0.375 nan 8.240 nan 0.000 0.448 111 I N 2.868 123.510 120.570 0.119 0.000 2.354 111 I HA 0.544 4.715 4.170 0.001 0.000 0.286 111 I C 0.172 176.304 176.117 0.026 0.000 1.007 111 I CA -0.365 60.973 61.300 0.063 0.000 1.167 111 I CB 0.819 38.840 38.000 0.035 0.000 1.320 111 I HN 0.535 nan 8.210 nan 0.000 0.458 112 S N 3.147 118.843 115.700 -0.007 0.000 2.533 112 S HA 0.330 4.801 4.470 0.001 0.000 0.271 112 S C 0.433 174.920 174.600 -0.188 0.000 1.143 112 S CA -0.459 57.645 58.200 -0.160 0.000 0.891 112 S CB 1.766 64.753 63.200 -0.356 0.000 1.105 112 S HN 0.674 nan 8.310 nan 0.000 0.468 113 S N 1.842 117.417 115.700 -0.210 0.000 2.660 113 S HA 0.249 4.720 4.470 0.001 0.000 0.227 113 S C 0.397 174.861 174.600 -0.227 0.000 0.948 113 S CA -0.263 57.839 58.200 -0.163 0.000 0.948 113 S CB -0.276 62.849 63.200 -0.126 0.000 0.779 113 S HN 0.550 nan 8.310 nan 0.000 0.487 114 T N 2.551 116.856 114.554 -0.414 0.000 2.902 114 T HA 0.563 4.914 4.350 0.001 0.000 0.283 114 T C -0.066 174.399 174.700 -0.392 0.000 1.009 114 T CA -0.441 61.341 62.100 -0.530 0.000 1.051 114 T CB 1.620 69.954 68.868 -0.892 0.000 0.999 114 T HN 0.334 nan 8.240 nan 0.000 0.474 115 S N 1.203 116.814 115.700 -0.149 0.000 2.690 115 S HA 0.425 4.896 4.470 0.001 0.000 0.291 115 S C 0.164 174.905 174.600 0.234 0.000 1.138 115 S CA -0.953 57.286 58.200 0.066 0.000 1.013 115 S CB 1.009 64.235 63.200 0.044 0.000 1.053 115 S HN 0.708 nan 8.310 nan 0.000 0.539 116 T N 3.209 117.940 114.554 0.294 0.000 2.849 116 T HA 0.081 4.432 4.350 0.001 0.000 0.289 116 T C -0.023 174.834 174.700 0.262 0.000 1.010 116 T CA 0.668 62.965 62.100 0.327 0.000 1.161 116 T CB -0.293 68.706 68.868 0.217 0.000 0.989 116 T HN 0.350 nan 8.240 nan 0.000 0.523 117 K N 2.091 122.680 120.400 0.316 0.000 2.565 117 K HA 0.422 4.743 4.320 0.001 0.000 0.251 117 K C 0.066 176.745 176.600 0.132 0.000 0.956 117 K CA -0.578 55.830 56.287 0.201 0.000 0.809 117 K CB 1.915 34.508 32.500 0.155 0.000 1.267 117 K HN 0.759 nan 8.250 nan 0.000 0.438 118 G N 4.042 112.898 108.800 0.094 0.000 2.527 118 G HA2 0.292 4.253 3.960 0.001 0.000 0.248 118 G HA3 0.292 4.253 3.960 0.001 0.000 0.248 118 G C -2.333 172.539 174.900 -0.047 0.000 1.231 118 G CA -0.746 44.352 45.100 -0.003 0.000 0.838 118 G HN 0.348 nan 8.290 nan 0.000 0.570 119 P HA 0.227 nan 4.420 nan 0.000 0.276 119 P C -0.480 176.751 177.300 -0.115 0.000 1.252 119 P CA -0.357 62.706 63.100 -0.062 0.000 0.802 119 P CB 1.443 33.048 31.700 -0.157 0.000 1.035 120 S N 0.244 115.846 115.700 -0.163 0.000 2.437 120 S HA 0.373 4.843 4.470 0.001 0.000 0.305 120 S C -0.238 173.982 174.600 -0.632 0.000 1.109 120 S CA -0.590 57.375 58.200 -0.392 0.000 1.099 120 S CB 0.640 63.618 63.200 -0.371 0.000 1.004 120 S HN 0.171 nan 8.310 nan 0.000 0.475 121 V N 5.111 124.645 119.914 -0.635 0.000 2.370 121 V HA 0.531 4.651 4.120 0.001 0.000 0.283 121 V C -0.783 174.964 176.094 -0.578 0.000 1.023 121 V CA -0.454 61.554 62.300 -0.487 0.000 0.857 121 V CB 0.389 32.062 31.823 -0.251 0.000 0.985 121 V HN 0.776 nan 8.190 nan 0.000 0.443 122 F N 5.678 125.648 119.950 0.033 0.000 2.522 122 F HA 0.598 5.126 4.527 0.001 0.000 0.324 122 F C -2.137 173.697 175.800 0.057 0.000 1.077 122 F CA -2.675 55.349 58.000 0.041 0.000 0.944 122 F CB 2.526 41.552 39.000 0.043 0.000 1.175 122 F HN 0.297 nan 8.300 nan 0.000 0.468 123 P HA 0.216 nan 4.420 nan 0.000 0.279 123 P C -1.057 176.350 177.300 0.179 0.000 1.239 123 P CA -0.117 63.100 63.100 0.194 0.000 0.789 123 P CB 1.486 33.282 31.700 0.160 0.000 0.933 124 L N 2.541 123.870 121.223 0.175 0.000 2.337 124 L HA 0.586 4.926 4.340 0.001 0.000 0.269 124 L C 0.194 177.131 176.870 0.112 0.000 1.018 124 L CA -0.540 54.382 54.840 0.138 0.000 0.876 124 L CB 1.217 43.368 42.059 0.154 0.000 1.236 124 L HN 0.393 nan 8.230 nan 0.000 0.436 125 A N 3.825 126.695 122.820 0.083 0.000 2.350 125 A HA 0.901 5.222 4.320 0.001 0.000 0.324 125 A C -2.087 175.520 177.584 0.039 0.000 1.118 125 A CA -1.289 50.786 52.037 0.063 0.000 0.783 125 A CB 0.555 19.598 19.000 0.071 0.000 1.236 125 A HN 0.518 nan 8.150 nan 0.000 0.457 136 A N 1.116 123.898 122.820 -0.065 0.000 2.320 136 A HA 1.069 5.389 4.320 0.001 0.000 0.334 136 A C 0.307 177.823 177.584 -0.114 0.000 1.147 136 A CA -0.056 51.936 52.037 -0.075 0.000 0.820 136 A CB 0.937 19.892 19.000 -0.075 0.000 1.218 136 A HN 2.291 nan 8.150 nan 0.000 0.482 137 A N 0.843 123.607 122.820 -0.093 0.000 2.365 137 A HA 0.839 5.160 4.320 0.001 0.000 0.318 137 A C -0.584 176.938 177.584 -0.103 0.000 1.091 137 A CA -0.392 51.582 52.037 -0.104 0.000 0.763 137 A CB 0.779 19.754 19.000 -0.041 0.000 1.248 137 A HN 2.078 nan 8.150 nan 0.000 0.442 138 L N -0.693 120.443 121.223 -0.145 0.000 2.720 138 L HA 1.037 5.378 4.340 0.001 0.000 0.261 138 L C -0.247 176.605 176.870 -0.029 0.000 1.046 138 L CA -0.358 54.438 54.840 -0.074 0.000 0.886 138 L CB 1.600 43.599 42.059 -0.099 0.000 1.493 138 L HN 1.452 nan 8.230 nan 0.000 0.407 139 G N -0.709 108.203 108.800 0.186 0.000 2.427 139 G HA2 0.523 4.484 3.960 0.001 0.000 0.306 139 G HA3 0.523 4.484 3.960 0.001 0.000 0.306 139 G C -2.144 173.030 174.900 0.457 0.000 1.280 139 G CA -0.381 44.987 45.100 0.447 0.000 0.837 139 G HN 0.770 nan 8.290 nan 0.000 0.482 140 c N -0.011 118.837 118.600 0.413 0.000 2.397 140 c HA 0.631 5.202 4.570 0.001 0.000 0.325 140 c C -0.229 173.968 174.090 0.179 0.000 1.201 140 c CA -0.577 55.873 56.329 0.200 0.000 1.377 140 c CB 0.316 42.827 42.510 0.002 0.000 2.038 140 c HN 0.776 nan 8.230 nan 0.000 0.457 141 L N 5.732 127.063 121.223 0.180 0.000 2.278 141 L HA 0.532 4.873 4.340 0.001 0.000 0.287 141 L C -0.329 176.615 176.870 0.123 0.000 1.072 141 L CA 0.461 55.415 54.840 0.190 0.000 0.819 141 L CB 0.751 42.966 42.059 0.260 0.000 1.176 141 L HN 0.512 nan 8.230 nan 0.000 0.435 142 V N 6.243 126.228 119.914 0.119 0.000 2.288 142 V HA 0.359 4.480 4.120 0.001 0.000 0.266 142 V C 0.317 176.533 176.094 0.203 0.000 1.048 142 V CA -0.546 61.796 62.300 0.070 0.000 0.842 142 V CB 0.263 32.093 31.823 0.010 0.000 1.064 142 V HN 0.739 nan 8.190 nan 0.000 0.472 143 K N 2.692 123.181 120.400 0.147 0.000 2.156 143 K HA 0.393 4.713 4.320 0.001 0.000 0.254 143 K C -0.462 176.255 176.600 0.194 0.000 0.950 143 K CA -0.582 55.831 56.287 0.209 0.000 0.849 143 K CB 0.976 33.626 32.500 0.250 0.000 1.100 143 K HN 0.613 nan 8.250 nan 0.000 0.434 144 D N 1.906 122.397 120.400 0.152 0.000 2.746 144 D HA -0.218 4.423 4.640 0.001 0.000 0.241 144 D C -1.126 175.244 176.300 0.116 0.000 1.140 144 D CA 1.225 55.275 54.000 0.083 0.000 0.707 144 D CB -1.388 39.460 40.800 0.080 0.000 1.034 144 D HN 0.484 nan 8.370 nan 0.000 0.423 145 Y N -1.594 118.738 120.300 0.052 0.000 2.630 145 Y HA 0.828 5.379 4.550 0.001 0.000 0.337 145 Y C -0.874 175.177 175.900 0.251 0.000 1.051 145 Y CA -1.777 56.309 58.100 -0.023 0.000 1.121 145 Y CB 1.556 39.810 38.460 -0.342 0.000 1.299 145 Y HN -0.038 nan 8.280 nan 0.000 0.498 146 F N 2.291 122.360 119.950 0.198 0.000 2.680 146 F HA 0.564 5.091 4.527 0.001 0.000 0.315 146 F C -3.054 173.004 175.800 0.431 0.000 1.099 146 F CA -1.610 56.577 58.000 0.312 0.000 1.033 146 F CB 2.190 41.275 39.000 0.140 0.000 1.285 146 F HN 0.470 nan 8.300 nan 0.000 0.457 147 P HA 0.295 nan 4.420 nan 0.000 0.344 147 P C -1.074 176.205 177.300 -0.035 0.000 1.282 147 P CA -0.202 62.459 63.100 -0.732 0.000 0.769 147 P CB 1.371 32.449 31.700 -1.037 0.000 1.561 148 E N 0.050 120.087 120.200 -0.273 0.000 2.349 148 E HA 0.321 4.672 4.350 0.001 0.000 0.262 148 E C -1.727 174.804 176.600 -0.115 0.000 1.088 148 E CA -1.049 55.240 56.400 -0.185 0.000 0.899 148 E CB 0.118 29.581 29.700 -0.394 0.000 1.044 148 E HN 0.439 nan 8.360 nan 0.000 0.420 149 P HA 0.443 nan 4.420 nan 0.000 0.321 149 P C -1.192 176.094 177.300 -0.023 0.000 1.277 149 P CA -0.615 62.456 63.100 -0.047 0.000 0.839 149 P CB 1.612 33.270 31.700 -0.070 0.000 1.352 150 V N -0.537 119.332 119.914 -0.074 0.000 2.925 150 V HA 0.586 4.707 4.120 0.001 0.000 0.311 150 V C -0.665 175.363 176.094 -0.111 0.000 1.104 150 V CA -0.366 61.844 62.300 -0.151 0.000 0.954 150 V CB 2.085 33.634 31.823 -0.457 0.000 1.022 150 V HN 0.950 nan 8.190 nan 0.000 0.427 151 T N 2.867 117.358 114.554 -0.106 0.000 2.855 151 T HA 0.851 5.202 4.350 0.001 0.000 0.281 151 T C -1.053 173.589 174.700 -0.096 0.000 1.007 151 T CA -0.644 61.409 62.100 -0.079 0.000 1.009 151 T CB 1.633 70.459 68.868 -0.069 0.000 0.983 151 T HN 0.674 nan 8.240 nan 0.000 0.455 152 V N 2.746 122.614 119.914 -0.076 0.000 2.668 152 V HA 0.744 4.865 4.120 0.001 0.000 0.304 152 V C -0.106 175.930 176.094 -0.097 0.000 1.071 152 V CA -0.720 61.508 62.300 -0.120 0.000 0.894 152 V CB 1.763 33.529 31.823 -0.095 0.000 1.008 152 V HN 1.328 nan 8.190 nan 0.000 0.425 153 S N 2.944 118.537 115.700 -0.179 0.000 2.704 153 S HA 0.859 5.329 4.470 0.001 0.000 0.296 153 S C -1.801 172.644 174.600 -0.260 0.000 1.138 153 S CA -0.741 57.409 58.200 -0.083 0.000 0.875 153 S CB 2.118 65.299 63.200 -0.030 0.000 1.151 153 S HN 0.518 nan 8.310 nan 0.000 0.500 154 W N 0.671 121.980 121.300 0.016 0.000 2.702 154 W HA 0.539 5.200 4.660 0.001 0.000 0.331 154 W C -0.226 176.313 176.519 0.034 0.000 1.049 154 W CA -0.250 57.118 57.345 0.039 0.000 1.230 154 W CB 0.924 30.419 29.460 0.059 0.000 1.408 154 W HN 0.840 nan 8.180 nan 0.000 0.492 155 N N 1.765 120.607 118.700 0.236 0.000 2.714 155 N HA -0.246 4.495 4.740 0.001 0.000 0.252 155 N C 0.308 175.858 175.510 0.068 0.000 1.014 155 N CA 1.638 54.767 53.050 0.131 0.000 0.735 155 N CB -1.636 36.935 38.487 0.141 0.000 0.924 155 N HN 0.537 nan 8.380 nan 0.000 0.540 156 S N -2.895 112.822 115.700 0.030 0.000 3.476 156 S HA -0.174 4.297 4.470 0.001 0.000 0.309 156 S C 1.317 175.929 174.600 0.019 0.000 1.222 156 S CA 1.910 60.114 58.200 0.006 0.000 0.922 156 S CB -1.366 61.834 63.200 -0.000 0.000 1.023 156 S HN 1.639 nan 8.310 nan 0.000 0.591 157 G N -0.960 107.868 108.800 0.047 0.000 2.201 157 G HA2 -0.033 3.927 3.960 0.001 0.000 0.212 157 G HA3 -0.033 3.927 3.960 0.001 0.000 0.212 157 G C 0.707 175.641 174.900 0.057 0.000 0.994 157 G CA 0.814 45.943 45.100 0.048 0.000 0.644 157 G HN 1.544 nan 8.290 nan 0.000 0.508 158 A N -0.426 122.432 122.820 0.064 0.000 2.072 158 A HA 0.619 4.940 4.320 0.001 0.000 0.216 158 A C 1.130 178.757 177.584 0.073 0.000 1.156 158 A CA 0.885 52.955 52.037 0.055 0.000 0.701 158 A CB 0.102 19.126 19.000 0.040 0.000 0.816 158 A HN 0.784 nan 8.150 nan 0.000 0.458 159 L N 1.310 122.607 121.223 0.124 0.000 2.262 159 L HA 0.301 4.641 4.340 0.001 0.000 0.288 159 L C 0.917 177.848 176.870 0.102 0.000 1.035 159 L CA 0.246 55.161 54.840 0.125 0.000 0.820 159 L CB 1.591 43.779 42.059 0.214 0.000 1.204 159 L HN 0.479 nan 8.230 nan 0.000 0.424 160 T N -1.618 112.957 114.554 0.035 0.000 3.010 160 T HA 0.032 4.383 4.350 0.001 0.000 0.252 160 T C 0.869 175.537 174.700 -0.053 0.000 0.963 160 T CA -0.053 62.053 62.100 0.011 0.000 0.952 160 T CB 0.264 69.139 68.868 0.012 0.000 1.182 160 T HN 0.415 nan 8.240 nan 0.000 0.495 161 S N 1.080 116.744 115.700 -0.060 0.000 2.510 161 S HA 0.462 4.933 4.470 0.001 0.000 0.279 161 S C 1.469 175.971 174.600 -0.163 0.000 1.284 161 S CA 0.547 58.691 58.200 -0.095 0.000 1.059 161 S CB -0.316 62.848 63.200 -0.059 0.000 0.901 161 S HN 1.431 nan 8.310 nan 0.000 0.491 162 G N 2.922 111.584 108.800 -0.231 0.000 2.136 162 G HA2 -0.199 3.762 3.960 0.001 0.000 0.242 162 G HA3 -0.199 3.762 3.960 0.001 0.000 0.242 162 G C -0.037 174.583 174.900 -0.468 0.000 0.989 162 G CA 0.083 44.991 45.100 -0.320 0.000 0.682 162 G HN 1.025 nan 8.290 nan 0.000 0.522 163 V N 0.318 119.959 119.914 -0.456 0.000 2.481 163 V HA 0.636 4.756 4.120 0.001 0.000 0.286 163 V C 0.161 175.972 176.094 -0.472 0.000 1.042 163 V CA -0.487 61.569 62.300 -0.406 0.000 0.928 163 V CB 1.537 33.250 31.823 -0.182 0.000 0.986 163 V HN 0.411 nan 8.190 nan 0.000 0.462 164 H N 1.332 120.322 119.070 -0.134 0.000 3.013 164 H HA 0.401 4.958 4.556 0.001 0.000 0.326 164 H C -0.596 174.586 175.328 -0.243 0.000 0.973 164 H CA -0.459 55.431 56.048 -0.263 0.000 1.369 164 H CB 1.519 31.040 29.762 -0.402 0.000 1.598 164 H HN 0.606 nan 8.280 nan 0.000 0.518 165 T N 4.582 119.101 114.554 -0.058 0.000 2.770 165 T HA 0.221 4.571 4.350 0.001 0.000 0.297 165 T C -0.101 174.550 174.700 -0.081 0.000 0.997 165 T CA -0.545 61.577 62.100 0.035 0.000 0.949 165 T CB -0.037 68.888 68.868 0.095 0.000 0.941 165 T HN 0.222 nan 8.240 nan 0.000 0.457 166 F N 5.005 125.032 119.950 0.129 0.000 2.418 166 F HA 0.327 4.855 4.527 0.001 0.000 0.341 166 F C -1.316 174.540 175.800 0.095 0.000 1.120 166 F CA -2.099 55.959 58.000 0.096 0.000 1.232 166 F CB 0.279 39.333 39.000 0.089 0.000 1.175 166 F HN 0.331 nan 8.300 nan 0.000 0.569 167 P HA 0.157 nan 4.420 nan 0.000 0.271 167 P C -0.924 176.505 177.300 0.214 0.000 1.216 167 P CA -0.317 62.894 63.100 0.185 0.000 0.776 167 P CB 0.714 32.502 31.700 0.147 0.000 0.881 168 A N 2.980 125.916 122.820 0.193 0.000 2.386 168 A HA 0.431 4.752 4.320 0.001 0.000 0.248 168 A C 0.360 178.090 177.584 0.244 0.000 1.082 168 A CA -0.349 51.830 52.037 0.237 0.000 0.789 168 A CB 0.016 19.163 19.000 0.246 0.000 1.025 168 A HN 0.469 nan 8.150 nan 0.000 0.490 169 V N 0.800 120.852 119.914 0.230 0.000 2.513 169 V HA 0.591 4.712 4.120 0.001 0.000 0.299 169 V C -0.057 176.117 176.094 0.134 0.000 1.035 169 V CA -0.904 61.496 62.300 0.167 0.000 0.889 169 V CB 1.334 33.212 31.823 0.092 0.000 0.988 169 V HN 0.810 nan 8.190 nan 0.000 0.440 170 L N 4.354 125.604 121.223 0.045 0.000 2.283 170 L HA 0.397 4.738 4.340 0.001 0.000 0.287 170 L C 0.512 177.295 176.870 -0.145 0.000 1.073 170 L CA -0.055 54.653 54.840 -0.219 0.000 0.822 170 L CB 0.996 42.921 42.059 -0.223 0.000 1.186 170 L HN 0.871 nan 8.230 nan 0.000 0.436 171 Q N 1.695 121.393 119.800 -0.170 0.000 2.368 171 Q HA 0.067 4.408 4.340 0.001 0.000 0.237 171 Q C 1.381 177.312 176.000 -0.115 0.000 0.987 171 Q CA 0.140 55.879 55.803 -0.105 0.000 0.896 171 Q CB 1.002 29.689 28.738 -0.085 0.000 1.241 171 Q HN 0.803 nan 8.270 nan 0.000 0.485 172 S N -0.098 115.556 115.700 -0.077 0.000 2.420 172 S HA -0.224 4.246 4.470 0.001 0.000 0.237 172 S C 1.761 176.307 174.600 -0.091 0.000 1.023 172 S CA 1.585 59.742 58.200 -0.072 0.000 0.991 172 S CB -0.451 62.720 63.200 -0.050 0.000 0.792 172 S HN 0.702 nan 8.310 nan 0.000 0.488 173 S N 0.463 116.103 115.700 -0.099 0.000 2.561 173 S HA 0.403 4.874 4.470 0.001 0.000 0.225 173 S C 1.655 176.154 174.600 -0.168 0.000 0.977 173 S CA 0.535 58.668 58.200 -0.111 0.000 0.926 173 S CB -0.663 62.485 63.200 -0.086 0.000 0.769 173 S HN 1.538 nan 8.310 nan 0.000 0.533 174 G N 0.426 109.100 108.800 -0.210 0.000 2.175 174 G HA2 -0.199 3.762 3.960 0.001 0.000 0.244 174 G HA3 -0.199 3.762 3.960 0.001 0.000 0.244 174 G C -0.142 174.530 174.900 -0.379 0.000 0.982 174 G CA 0.235 45.151 45.100 -0.307 0.000 0.641 174 G HN 0.533 nan 8.290 nan 0.000 0.527 175 L N -0.184 120.871 121.223 -0.280 0.000 2.331 175 L HA 0.703 5.044 4.340 0.001 0.000 0.275 175 L C 0.583 177.254 176.870 -0.332 0.000 1.022 175 L CA -1.537 53.174 54.840 -0.215 0.000 0.812 175 L CB 1.033 43.025 42.059 -0.111 0.000 1.257 175 L HN 0.067 nan 8.230 nan 0.000 0.435 176 Y N 0.354 120.445 120.300 -0.350 0.000 2.334 176 Y HA 0.478 5.028 4.550 0.001 0.000 0.325 176 Y C 0.609 176.237 175.900 -0.453 0.000 1.308 176 Y CA 0.019 57.808 58.100 -0.519 0.000 1.389 176 Y CB 1.603 39.481 38.460 -0.970 0.000 1.328 176 Y HN 0.480 nan 8.280 nan 0.000 0.532 177 S N 1.183 116.910 115.700 0.045 0.000 2.548 177 S HA 0.717 5.188 4.470 0.001 0.000 0.278 177 S C -2.066 172.689 174.600 0.259 0.000 1.150 177 S CA -0.670 57.642 58.200 0.187 0.000 0.907 177 S CB 0.477 63.746 63.200 0.116 0.000 1.108 177 S HN 0.638 nan 8.310 nan 0.000 0.459 178 L N 1.302 122.707 121.223 0.302 0.000 2.720 178 L HA 1.007 5.348 4.340 0.001 0.000 0.261 178 L C -0.841 176.170 176.870 0.235 0.000 1.046 178 L CA -0.565 54.432 54.840 0.262 0.000 0.886 178 L CB 1.368 43.604 42.059 0.294 0.000 1.493 178 L HN 0.634 nan 8.230 nan 0.000 0.407 179 S N -0.364 115.497 115.700 0.268 0.000 2.542 179 S HA 0.883 5.354 4.470 0.001 0.000 0.293 179 S C -0.668 174.180 174.600 0.414 0.000 1.089 179 S CA -0.438 57.934 58.200 0.288 0.000 0.961 179 S CB 1.581 64.906 63.200 0.209 0.000 1.062 179 S HN 1.054 nan 8.310 nan 0.000 0.483 180 S N 1.059 116.990 115.700 0.385 0.000 2.561 180 S HA 0.732 5.202 4.470 0.001 0.000 0.303 180 S C -0.622 174.293 174.600 0.526 0.000 1.110 180 S CA -0.475 57.997 58.200 0.453 0.000 1.034 180 S CB 0.583 64.045 63.200 0.436 0.000 1.010 180 S HN 1.546 nan 8.310 nan 0.000 0.482 181 V N 2.441 122.574 119.914 0.366 0.000 3.001 181 V HA 1.004 5.124 4.120 0.001 0.000 0.314 181 V C -0.742 175.234 176.094 -0.196 0.000 1.099 181 V CA -0.709 61.680 62.300 0.148 0.000 0.989 181 V CB 1.569 33.522 31.823 0.217 0.000 1.040 181 V HN 0.693 nan 8.190 nan 0.000 0.434 182 V N 1.322 120.962 119.914 -0.456 0.000 2.888 182 V HA 0.724 4.845 4.120 0.001 0.000 0.309 182 V C -0.384 175.451 176.094 -0.432 0.000 1.114 182 V CA 0.185 62.126 62.300 -0.598 0.000 0.940 182 V CB 2.499 33.669 31.823 -1.090 0.000 1.021 182 V HN 1.224 nan 8.190 nan 0.000 0.426 183 T N 5.311 119.666 114.554 -0.332 0.000 2.794 183 T HA 0.747 5.098 4.350 0.001 0.000 0.280 183 T C -0.660 173.895 174.700 -0.241 0.000 0.987 183 T CA -0.036 61.923 62.100 -0.236 0.000 0.993 183 T CB 1.165 69.952 68.868 -0.135 0.000 0.939 183 T HN 1.257 nan 8.240 nan 0.000 0.449 184 V N 2.590 122.370 119.914 -0.225 0.000 3.159 184 V HA 0.763 4.884 4.120 0.001 0.000 0.308 184 V C -3.115 172.923 176.094 -0.093 0.000 1.190 184 V CA -3.153 59.045 62.300 -0.170 0.000 1.037 184 V CB 1.717 33.386 31.823 -0.257 0.000 1.060 184 V HN 0.485 nan 8.190 nan 0.000 0.437 185 P HA 0.218 nan 4.420 nan 0.000 0.270 185 P C 0.951 178.248 177.300 -0.004 0.000 1.242 185 P CA 0.479 63.570 63.100 -0.015 0.000 0.768 185 P CB 1.149 32.852 31.700 0.004 0.000 0.820 186 S N 2.263 117.955 115.700 -0.013 0.000 2.461 186 S HA -0.180 4.291 4.470 0.001 0.000 0.249 186 S C 1.754 176.363 174.600 0.016 0.000 1.012 186 S CA 1.915 60.112 58.200 -0.005 0.000 0.982 186 S CB -0.346 62.850 63.200 -0.006 0.000 0.764 186 S HN 0.399 nan 8.310 nan 0.000 0.506 187 S N 0.737 116.449 115.700 0.019 0.000 2.357 187 S HA -0.037 4.434 4.470 0.001 0.000 0.221 187 S C 2.119 176.747 174.600 0.046 0.000 1.031 187 S CA 1.181 59.397 58.200 0.027 0.000 0.982 187 S CB -0.446 62.766 63.200 0.020 0.000 0.853 187 S HN 0.646 nan 8.310 nan 0.000 0.458 188 S N 2.083 117.822 115.700 0.065 0.000 2.387 188 S HA -0.065 4.406 4.470 0.001 0.000 0.230 188 S C 1.037 175.726 174.600 0.148 0.000 1.035 188 S CA 0.671 58.936 58.200 0.109 0.000 1.014 188 S CB -0.800 62.504 63.200 0.173 0.000 0.836 188 S HN 0.344 nan 8.310 nan 0.000 0.466 193 T N 0.281 114.554 114.554 -0.469 0.000 2.925 193 T HA 0.815 5.165 4.350 0.001 0.000 0.285 193 T C -0.782 173.563 174.700 -0.591 0.000 1.021 193 T CA -0.355 61.526 62.100 -0.365 0.000 1.042 193 T CB 0.823 69.613 68.868 -0.131 0.000 1.037 193 T HN 0.411 nan 8.240 nan 0.000 0.481 194 Y N 0.577 120.955 120.300 0.130 0.000 2.338 194 Y HA 0.591 5.142 4.550 0.001 0.000 0.333 194 Y C 0.557 176.635 175.900 0.296 0.000 0.968 194 Y CA -0.873 57.372 58.100 0.243 0.000 1.123 194 Y CB 2.395 40.992 38.460 0.229 0.000 1.165 194 Y HN 0.993 nan 8.280 nan 0.000 0.452 195 T N 1.548 116.336 114.554 0.390 0.000 2.916 195 T HA 0.555 4.906 4.350 0.001 0.000 0.298 195 T C -1.067 173.520 174.700 -0.188 0.000 1.031 195 T CA -0.650 61.522 62.100 0.119 0.000 0.993 195 T CB 0.393 69.282 68.868 0.035 0.000 1.045 195 T HN 0.699 nan 8.240 nan 0.000 0.454 196 c N 4.837 123.100 118.600 -0.562 0.000 2.303 196 c HA 0.512 5.083 4.570 0.001 0.000 0.341 196 c C 0.486 174.279 174.090 -0.494 0.000 1.244 196 c CA -1.125 54.617 56.329 -0.978 0.000 1.765 196 c CB -1.610 40.276 42.510 -1.039 0.000 2.379 196 c HN 0.913 nan 8.230 nan 0.000 0.530 197 N N 1.469 119.921 118.700 -0.413 0.000 2.420 197 N HA 0.475 5.216 4.740 0.001 0.000 0.249 197 N C -0.817 174.555 175.510 -0.231 0.000 1.033 197 N CA -0.278 52.629 53.050 -0.239 0.000 0.944 197 N CB 0.923 39.314 38.487 -0.160 0.000 1.113 197 N HN 0.507 nan 8.380 nan 0.000 0.502 198 V N 2.329 122.127 119.914 -0.194 0.000 2.448 198 V HA 0.399 4.519 4.120 0.001 0.000 0.295 198 V C -0.248 175.770 176.094 -0.127 0.000 1.025 198 V CA -0.880 61.317 62.300 -0.173 0.000 0.859 198 V CB 1.328 33.038 31.823 -0.187 0.000 0.988 198 V HN 0.772 nan 8.190 nan 0.000 0.431 199 N N 2.617 121.249 118.700 -0.112 0.000 2.480 199 N HA 0.303 5.043 4.740 0.001 0.000 0.289 199 N C -1.251 174.222 175.510 -0.063 0.000 1.073 199 N CA -0.535 52.467 53.050 -0.080 0.000 0.885 199 N CB 1.230 39.669 38.487 -0.079 0.000 1.421 199 N HN 0.917 nan 8.380 nan 0.000 0.503 200 H N 4.919 123.899 119.070 -0.150 0.000 2.632 200 H HA 0.204 4.760 4.556 0.001 0.000 0.258 200 H C 0.368 175.642 175.328 -0.089 0.000 1.278 200 H CA -0.308 55.645 56.048 -0.157 0.000 1.352 200 H CB 0.770 30.416 29.762 -0.193 0.000 1.418 200 H HN 0.646 nan 8.280 nan 0.000 0.513 201 K N 2.722 122.932 120.400 -0.316 0.000 2.059 201 K HA -0.137 4.184 4.320 0.001 0.000 0.212 201 K C -0.954 175.468 176.600 -0.296 0.000 1.050 201 K CA 1.505 57.642 56.287 -0.251 0.000 0.927 201 K CB -0.870 31.519 32.500 -0.185 0.000 0.714 201 K HN 0.452 nan 8.250 nan 0.000 0.447 202 P HA -0.189 nan 4.420 nan 0.000 0.217 202 P C 1.227 178.451 177.300 -0.126 0.000 1.148 202 P CA 1.823 64.739 63.100 -0.307 0.000 0.834 202 P CB 0.030 31.498 31.700 -0.385 0.000 0.783 203 S N -4.317 111.328 115.700 -0.091 0.000 2.559 203 S HA 0.142 4.612 4.470 0.001 0.000 0.226 203 S C 0.653 175.289 174.600 0.059 0.000 1.000 203 S CA -0.306 57.960 58.200 0.110 0.000 0.948 203 S CB -0.717 62.675 63.200 0.320 0.000 0.870 203 S HN -0.029 nan 8.310 nan 0.000 0.497 204 N N 1.516 120.212 118.700 -0.006 0.000 2.727 204 N HA -0.117 4.624 4.740 0.001 0.000 0.251 204 N C -1.314 174.204 175.510 0.014 0.000 1.040 204 N CA 1.053 54.096 53.050 -0.011 0.000 0.712 204 N CB -1.436 37.045 38.487 -0.010 0.000 0.912 204 N HN 0.522 nan 8.380 nan 0.000 0.545 205 T N 1.577 116.153 114.554 0.037 0.000 2.791 205 T HA 0.345 4.696 4.350 0.001 0.000 0.288 205 T C 0.169 174.865 174.700 -0.006 0.000 0.999 205 T CA -0.369 61.748 62.100 0.029 0.000 0.952 205 T CB 1.688 70.594 68.868 0.064 0.000 0.938 205 T HN 0.059 nan 8.240 nan 0.000 0.444 206 K N 2.790 123.173 120.400 -0.028 0.000 2.376 206 K HA 0.740 5.061 4.320 0.001 0.000 0.257 206 K C -1.392 175.172 176.600 -0.059 0.000 0.939 206 K CA -0.679 55.579 56.287 -0.048 0.000 0.809 206 K CB 1.784 34.259 32.500 -0.043 0.000 1.121 206 K HN 0.307 nan 8.250 nan 0.000 0.425 207 V N 2.999 122.864 119.914 -0.081 0.000 2.733 207 V HA 0.275 4.396 4.120 0.001 0.000 0.306 207 V C -1.298 174.731 176.094 -0.109 0.000 1.084 207 V CA -0.982 61.264 62.300 -0.091 0.000 0.905 207 V CB 2.216 33.974 31.823 -0.109 0.000 1.010 207 V HN 0.740 nan 8.190 nan 0.000 0.424 208 D N 3.742 124.087 120.400 -0.091 0.000 2.425 208 D HA 0.415 5.056 4.640 0.001 0.000 0.240 208 D C -0.552 175.698 176.300 -0.083 0.000 1.080 208 D CA -0.340 53.601 54.000 -0.099 0.000 0.836 208 D CB 2.458 43.216 40.800 -0.070 0.000 1.125 208 D HN 0.464 nan 8.370 nan 0.000 0.525 209 K N 2.192 122.528 120.400 -0.106 0.000 2.413 209 K HA 0.341 4.661 4.320 0.001 0.000 0.257 209 K C -0.500 176.089 176.600 -0.019 0.000 0.946 209 K CA -0.795 55.457 56.287 -0.057 0.000 0.823 209 K CB 2.039 34.504 32.500 -0.060 0.000 1.109 209 K HN 0.220 nan 8.250 nan 0.000 0.427 210 R N 3.216 123.735 120.500 0.031 0.000 2.357 210 R HA 0.347 4.687 4.340 0.001 0.000 0.296 210 R C -1.198 175.179 176.300 0.129 0.000 1.052 210 R CA -0.484 55.668 56.100 0.088 0.000 0.988 210 R CB 0.996 31.336 30.300 0.067 0.000 1.025 210 R HN 0.352 nan 8.270 nan 0.000 0.469 211 V N 5.054 125.096 119.914 0.212 0.000 2.487 211 V HA 0.334 4.454 4.120 0.001 0.000 0.298 211 V C -0.455 175.764 176.094 0.209 0.000 1.028 211 V CA -0.649 61.781 62.300 0.217 0.000 0.860 211 V CB 1.395 33.396 31.823 0.296 0.000 0.991 211 V HN 0.939 nan 8.190 nan 0.000 0.427 212 E N 4.203 124.492 120.200 0.149 0.000 2.392 212 E HA 0.707 5.058 4.350 0.001 0.000 0.269 212 E C -2.875 173.782 176.600 0.095 0.000 0.924 212 E CA -2.093 54.386 56.400 0.132 0.000 0.784 212 E CB 1.345 31.111 29.700 0.110 0.000 1.292 212 E HN 0.370 nan 8.360 nan 0.000 0.447 213 P HA 0.000 nan 4.420 nan 0.000 0.216 213 P CA 0.000 63.134 63.100 0.056 0.000 0.800 213 P CB 0.000 31.732 31.700 0.053 0.000 0.726