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 3c2a_1_I DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVKPGGSLRL TcVASGFTFS DVWLNWVRQA PGKGLEWVGR DATA SEQUENCE ITDGGTTDYA ASVKGRFTIS RDDSKNTLYL QLKTEDTAVY ScTTDGFIMM DATA SEQUENCE DVWGKGTTVT VSSASTKGPS VFPLAPCSRS XXTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYTcNV NHKPSNTKVD KRVXXEL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.648 176.600 0.080 0.000 1.382 1 E CA 0.000 56.430 56.400 0.049 0.000 0.976 1 E CB 0.000 29.718 29.700 0.029 0.000 0.812 2 V N 2.583 122.568 119.914 0.119 0.000 2.521 2 V HA 0.188 4.290 4.120 -0.031 0.000 0.286 2 V C 0.251 176.458 176.094 0.189 0.000 1.034 2 V CA 0.690 63.121 62.300 0.219 0.000 1.045 2 V CB 0.514 32.459 31.823 0.203 0.000 0.974 2 V HN 0.545 nan 8.190 nan 0.000 0.480 3 Q N 4.875 124.813 119.800 0.230 0.000 2.633 3 Q HA 0.754 5.075 4.340 -0.031 0.000 0.289 3 Q C -2.143 173.970 176.000 0.188 0.000 0.940 3 Q CA -1.076 54.834 55.803 0.178 0.000 0.785 3 Q CB 2.194 30.991 28.738 0.098 0.000 1.467 3 Q HN 0.498 nan 8.270 nan 0.000 0.401 4 L N 1.131 122.440 121.223 0.143 0.000 2.408 4 L HA 0.784 5.105 4.340 -0.031 0.000 0.268 4 L C -1.147 175.761 176.870 0.063 0.000 0.986 4 L CA -1.231 53.667 54.840 0.096 0.000 0.820 4 L CB 2.486 44.600 42.059 0.093 0.000 1.303 4 L HN 0.525 nan 8.230 nan 0.000 0.411 5 V N 2.168 122.101 119.914 0.032 0.000 2.443 5 V HA 0.340 4.441 4.120 -0.031 0.000 0.293 5 V C -0.347 175.780 176.094 0.055 0.000 1.021 5 V CA -0.786 61.541 62.300 0.045 0.000 0.848 5 V CB 1.718 33.557 31.823 0.027 0.000 0.998 5 V HN 0.737 nan 8.190 nan 0.000 0.424 6 E N 3.525 123.786 120.200 0.102 0.000 2.283 6 E HA 0.741 5.072 4.350 -0.031 0.000 0.271 6 E C -0.376 176.307 176.600 0.138 0.000 1.031 6 E CA -0.523 55.975 56.400 0.163 0.000 0.868 6 E CB 2.092 31.967 29.700 0.292 0.000 1.094 6 E HN 0.655 nan 8.360 nan 0.000 0.401 7 S N -1.002 114.782 115.700 0.139 0.000 2.651 7 S HA 0.733 5.184 4.470 -0.031 0.000 0.279 7 S C 0.558 175.208 174.600 0.083 0.000 1.148 7 S CA -0.362 57.895 58.200 0.096 0.000 0.837 7 S CB 1.541 64.781 63.200 0.067 0.000 1.138 7 S HN 1.150 nan 8.310 nan 0.000 0.478 8 G N -0.503 108.327 108.800 0.050 0.000 2.184 8 G HA2 0.068 4.009 3.960 -0.031 0.000 0.206 8 G HA3 0.068 4.009 3.960 -0.031 0.000 0.206 8 G C 0.520 175.412 174.900 -0.013 0.000 0.995 8 G CA -0.126 44.983 45.100 0.015 0.000 0.651 8 G HN 1.466 nan 8.290 nan 0.000 0.511 9 G N -0.119 108.688 108.800 0.011 0.000 2.483 9 G HA2 0.730 4.671 3.960 -0.031 0.000 0.248 9 G HA3 0.730 4.671 3.960 -0.031 0.000 0.248 9 G C 0.525 175.437 174.900 0.019 0.000 1.248 9 G CA 0.671 45.774 45.100 0.006 0.000 0.838 9 G HN 1.493 nan 8.290 nan 0.000 0.566 10 G N -0.274 108.536 108.800 0.017 0.000 2.500 10 G HA2 0.479 4.420 3.960 -0.031 0.000 0.299 10 G HA3 0.479 4.420 3.960 -0.031 0.000 0.299 10 G C -1.639 173.300 174.900 0.064 0.000 1.242 10 G CA -0.777 44.350 45.100 0.046 0.000 0.859 10 G HN 0.950 nan 8.290 nan 0.000 0.481 11 L N 0.852 122.128 121.223 0.087 0.000 2.305 11 L HA 0.741 5.062 4.340 -0.031 0.000 0.281 11 L C -0.356 176.540 176.870 0.043 0.000 1.085 11 L CA -0.423 54.478 54.840 0.101 0.000 0.813 11 L CB 1.249 43.411 42.059 0.171 0.000 1.157 11 L HN 0.383 nan 8.230 nan 0.000 0.436 12 V N 4.486 124.412 119.914 0.020 0.000 2.789 12 V HA 0.480 4.581 4.120 -0.031 0.000 0.311 12 V C -0.139 175.947 176.094 -0.013 0.000 1.073 12 V CA -1.146 61.148 62.300 -0.010 0.000 0.921 12 V CB 1.868 33.670 31.823 -0.035 0.000 1.009 12 V HN 0.649 nan 8.190 nan 0.000 0.426 13 K N 3.016 123.403 120.400 -0.022 0.000 2.154 13 K HA 0.428 4.729 4.320 -0.031 0.000 0.264 13 K C -2.548 174.038 176.600 -0.023 0.000 1.008 13 K CA -1.536 54.733 56.287 -0.028 0.000 0.937 13 K CB 0.826 33.307 32.500 -0.031 0.000 1.002 13 K HN 0.402 nan 8.250 nan 0.000 0.469 14 P HA -0.028 nan 4.420 nan 0.000 0.266 14 P C 0.404 177.696 177.300 -0.013 0.000 1.195 14 P CA 0.652 63.745 63.100 -0.012 0.000 0.768 14 P CB 0.582 32.274 31.700 -0.013 0.000 0.838 15 G N 1.289 110.084 108.800 -0.008 0.000 2.195 15 G HA2 -0.142 3.799 3.960 -0.031 0.000 0.246 15 G HA3 -0.142 3.799 3.960 -0.031 0.000 0.246 15 G C 0.581 175.468 174.900 -0.022 0.000 0.984 15 G CA -0.162 44.931 45.100 -0.012 0.000 0.633 15 G HN 0.894 nan 8.290 nan 0.000 0.525 16 G N -0.336 108.447 108.800 -0.029 0.000 2.557 16 G HA2 0.637 4.578 3.960 -0.031 0.000 0.292 16 G HA3 0.637 4.578 3.960 -0.031 0.000 0.292 16 G C 0.038 174.898 174.900 -0.068 0.000 1.237 16 G CA 0.674 45.747 45.100 -0.044 0.000 0.978 16 G HN 0.881 nan 8.290 nan 0.000 0.498 17 S N -1.389 114.258 115.700 -0.088 0.000 2.648 17 S HA 0.756 5.207 4.470 -0.031 0.000 0.305 17 S C -1.089 173.417 174.600 -0.157 0.000 1.094 17 S CA -0.447 57.673 58.200 -0.132 0.000 0.983 17 S CB 1.793 64.923 63.200 -0.117 0.000 1.101 17 S HN 0.611 nan 8.310 nan 0.000 0.514 18 L N 1.685 122.772 121.223 -0.226 0.000 2.591 18 L HA 0.623 4.944 4.340 -0.031 0.000 0.257 18 L C -1.425 175.277 176.870 -0.280 0.000 0.935 18 L CA -0.377 54.326 54.840 -0.228 0.000 0.873 18 L CB 2.046 43.960 42.059 -0.242 0.000 1.397 18 L HN 0.709 nan 8.230 nan 0.000 0.414 19 R N 4.039 124.416 120.500 -0.204 0.000 2.360 19 R HA 0.799 5.120 4.340 -0.031 0.000 0.318 19 R C -1.913 174.307 176.300 -0.133 0.000 0.950 19 R CA -0.350 55.641 56.100 -0.180 0.000 0.837 19 R CB 0.843 31.073 30.300 -0.117 0.000 1.165 19 R HN 0.664 nan 8.270 nan 0.000 0.458 20 L N 3.632 124.736 121.223 -0.197 0.000 2.322 20 L HA 0.595 4.916 4.340 -0.031 0.000 0.279 20 L C 0.312 177.259 176.870 0.128 0.000 1.036 20 L CA -0.967 53.807 54.840 -0.111 0.000 0.807 20 L CB 1.834 43.684 42.059 -0.349 0.000 1.226 20 L HN 0.787 nan 8.230 nan 0.000 0.433 21 T N -1.253 113.428 114.554 0.211 0.000 2.940 21 T HA 0.584 4.915 4.350 -0.031 0.000 0.288 21 T C -0.684 174.153 174.700 0.229 0.000 1.033 21 T CA -0.788 61.431 62.100 0.198 0.000 1.033 21 T CB 1.903 70.846 68.868 0.126 0.000 1.079 21 T HN 0.731 nan 8.240 nan 0.000 0.496 22 c N 2.923 121.570 118.600 0.079 0.000 2.599 22 c HA 0.687 5.238 4.570 -0.031 0.000 0.354 22 c C -0.927 173.088 174.090 -0.125 0.000 1.092 22 c CA -0.355 55.978 56.329 0.006 0.000 1.280 22 c CB -0.098 42.353 42.510 -0.099 0.000 1.829 22 c HN 0.913 nan 8.230 nan 0.000 0.454 23 V N 5.841 125.682 119.914 -0.122 0.000 2.427 23 V HA 0.782 4.884 4.120 -0.031 0.000 0.286 23 V C 0.812 176.790 176.094 -0.194 0.000 1.034 23 V CA 0.073 62.245 62.300 -0.213 0.000 0.893 23 V CB 1.439 33.164 31.823 -0.163 0.000 0.982 23 V HN 1.138 nan 8.190 nan 0.000 0.452 24 A N 4.077 126.695 122.820 -0.337 0.000 2.306 24 A HA 0.968 5.270 4.320 -0.031 0.000 0.330 24 A C -0.006 177.319 177.584 -0.431 0.000 1.146 24 A CA -0.252 51.588 52.037 -0.328 0.000 0.827 24 A CB 1.388 20.189 19.000 -0.332 0.000 1.178 24 A HN 1.219 nan 8.150 nan 0.000 0.490 25 S N -0.712 114.733 115.700 -0.424 0.000 2.547 25 S HA 0.641 5.092 4.470 -0.031 0.000 0.270 25 S C 0.342 174.800 174.600 -0.236 0.000 1.150 25 S CA 0.161 58.171 58.200 -0.317 0.000 0.850 25 S CB 0.983 64.087 63.200 -0.160 0.000 1.118 25 S HN 2.655 nan 8.310 nan 0.000 0.461 26 G N 0.465 109.176 108.800 -0.147 0.000 2.162 26 G HA2 -0.145 3.796 3.960 -0.031 0.000 0.260 26 G HA3 -0.145 3.796 3.960 -0.031 0.000 0.260 26 G C -0.195 174.782 174.900 0.129 0.000 0.976 26 G CA 0.782 45.884 45.100 0.004 0.000 0.655 26 G HN 1.976 nan 8.290 nan 0.000 0.533 27 F N -1.987 117.987 119.950 0.039 0.000 2.662 27 F HA 0.733 5.258 4.527 -0.004 0.000 0.312 27 F C 0.042 175.892 175.800 0.084 0.000 1.113 27 F CA -0.912 57.118 58.000 0.049 0.000 0.951 27 F CB 0.593 39.619 39.000 0.042 0.000 1.344 27 F HN 0.008 nan 8.300 nan 0.000 0.462 28 T N 2.644 117.393 114.554 0.326 0.000 2.840 28 T HA 0.064 4.395 4.350 -0.031 0.000 0.276 28 T C 0.484 175.410 174.700 0.377 0.000 0.912 28 T CA -0.027 62.219 62.100 0.244 0.000 1.116 28 T CB -0.339 68.635 68.868 0.177 0.000 0.895 28 T HN 0.624 nan 8.240 nan 0.000 0.570 29 F N 3.398 123.403 119.950 0.092 0.000 2.234 29 F HA -0.101 4.410 4.527 -0.026 0.000 0.299 29 F C 2.337 178.238 175.800 0.168 0.000 1.087 29 F CA 1.317 59.406 58.000 0.147 0.000 1.340 29 F CB -0.200 38.738 39.000 -0.104 0.000 1.031 29 F HN 0.561 nan 8.300 nan 0.000 0.500 30 S N -0.890 114.877 115.700 0.112 0.000 2.447 30 S HA -0.158 4.293 4.470 -0.031 0.000 0.233 30 S C 1.472 176.069 174.600 -0.004 0.000 1.006 30 S CA 1.240 59.441 58.200 0.001 0.000 0.957 30 S CB -0.564 62.692 63.200 0.093 0.000 0.773 30 S HN 0.389 nan 8.310 nan 0.000 0.507 31 D N 1.475 121.914 120.400 0.065 0.000 2.317 31 D HA 0.112 4.734 4.640 -0.031 0.000 0.211 31 D C 0.770 177.134 176.300 0.108 0.000 0.966 31 D CA 0.597 54.653 54.000 0.094 0.000 0.876 31 D CB 0.371 41.244 40.800 0.120 0.000 0.927 31 D HN 0.557 nan 8.370 nan 0.000 0.519 32 V N -2.894 117.061 119.914 0.069 0.000 2.715 32 V HA 0.578 4.680 4.120 -0.031 0.000 0.310 32 V C -0.669 175.526 176.094 0.168 0.000 1.054 32 V CA -1.191 61.166 62.300 0.095 0.000 0.928 32 V CB 1.551 33.369 31.823 -0.009 0.000 1.007 32 V HN -0.162 nan 8.190 nan 0.000 0.437 33 W N 2.933 124.167 121.300 -0.111 0.000 2.251 33 W HA 0.766 5.405 4.660 -0.035 0.000 0.329 33 W C -0.333 176.112 176.519 -0.123 0.000 1.234 33 W CA -0.917 56.367 57.345 -0.103 0.000 1.228 33 W CB 0.428 29.854 29.460 -0.056 0.000 1.135 33 W HN 0.533 nan 8.180 nan 0.000 0.576 34 L N 3.643 124.918 121.223 0.085 0.000 2.381 34 L HA 0.454 4.775 4.340 -0.031 0.000 0.268 34 L C -0.011 176.851 176.870 -0.013 0.000 0.997 34 L CA -0.795 54.030 54.840 -0.025 0.000 0.818 34 L CB 1.365 43.368 42.059 -0.093 0.000 1.310 34 L HN 0.306 nan 8.230 nan 0.000 0.416 35 N N 0.811 119.464 118.700 -0.079 0.000 2.384 35 N HA 0.396 5.117 4.740 -0.031 0.000 0.301 35 N C -1.564 173.795 175.510 -0.252 0.000 1.133 35 N CA -0.519 52.511 53.050 -0.034 0.000 0.853 35 N CB 1.964 40.529 38.487 0.130 0.000 1.241 35 N HN 0.414 nan 8.380 nan 0.000 0.502 36 W N 1.095 122.356 121.300 -0.065 0.000 2.469 36 W HA 0.475 5.118 4.660 -0.027 0.000 0.320 36 W C 0.414 176.900 176.519 -0.054 0.000 1.086 36 W CA -0.542 56.800 57.345 -0.005 0.000 1.211 36 W CB 1.140 30.639 29.460 0.065 0.000 1.298 36 W HN 0.172 nan 8.180 nan 0.000 0.525 37 V N 1.495 121.582 119.914 0.289 0.000 3.126 37 V HA 0.860 4.961 4.120 -0.031 0.000 0.314 37 V C -0.717 175.465 176.094 0.147 0.000 1.138 37 V CA -1.575 60.847 62.300 0.202 0.000 1.034 37 V CB 2.108 34.058 31.823 0.211 0.000 1.075 37 V HN 0.691 nan 8.190 nan 0.000 0.442 38 R N 1.206 121.708 120.500 0.003 0.000 2.680 38 R HA 0.753 5.075 4.340 -0.031 0.000 0.269 38 R C -1.510 174.735 176.300 -0.093 0.000 1.026 38 R CA -0.786 55.171 56.100 -0.239 0.000 0.889 38 R CB 2.061 31.856 30.300 -0.843 0.000 1.241 38 R HN 0.875 nan 8.270 nan 0.000 0.463 39 Q N 2.017 121.772 119.800 -0.074 0.000 2.263 39 Q HA 0.550 4.872 4.340 -0.031 0.000 0.266 39 Q C -1.463 174.545 176.000 0.012 0.000 1.002 39 Q CA -0.572 55.232 55.803 0.002 0.000 0.790 39 Q CB 2.414 31.185 28.738 0.055 0.000 1.272 39 Q HN 0.860 nan 8.270 nan 0.000 0.435 40 A N 4.754 127.585 122.820 0.018 0.000 2.407 40 A HA 0.542 4.843 4.320 -0.031 0.000 0.248 40 A C -2.320 175.294 177.584 0.050 0.000 1.082 40 A CA -1.143 50.918 52.037 0.040 0.000 0.785 40 A CB -0.112 18.909 19.000 0.035 0.000 1.020 40 A HN 0.587 nan 8.150 nan 0.000 0.489 41 P HA 0.206 nan 4.420 nan 0.000 0.261 41 P C 0.963 178.293 177.300 0.050 0.000 1.183 41 P CA 1.927 65.065 63.100 0.063 0.000 0.761 41 P CB 0.464 32.211 31.700 0.078 0.000 0.785 42 G N 1.204 110.032 108.800 0.047 0.000 2.168 42 G HA2 -0.260 3.682 3.960 -0.031 0.000 0.257 42 G HA3 -0.260 3.682 3.960 -0.031 0.000 0.257 42 G C 0.261 175.181 174.900 0.034 0.000 0.997 42 G CA 0.195 45.319 45.100 0.039 0.000 0.708 42 G HN 0.631 nan 8.290 nan 0.000 0.520 43 K N -0.262 120.159 120.400 0.035 0.000 2.395 43 K HA 0.697 4.998 4.320 -0.031 0.000 0.245 43 K C 0.671 177.293 176.600 0.036 0.000 1.017 43 K CA 0.063 56.370 56.287 0.033 0.000 0.852 43 K CB 1.591 34.109 32.500 0.031 0.000 1.311 43 K HN 0.303 nan 8.250 nan 0.000 0.452 44 G N 0.722 109.545 108.800 0.039 0.000 2.511 44 G HA2 0.421 4.362 3.960 -0.031 0.000 0.316 44 G HA3 0.421 4.362 3.960 -0.031 0.000 0.316 44 G C -0.897 174.040 174.900 0.061 0.000 1.210 44 G CA -0.650 44.477 45.100 0.047 0.000 0.969 44 G HN 0.447 nan 8.290 nan 0.000 0.492 45 L N -0.166 121.107 121.223 0.083 0.000 2.439 45 L HA 0.382 4.703 4.340 -0.031 0.000 0.269 45 L C 0.427 177.373 176.870 0.126 0.000 1.179 45 L CA 0.119 55.031 54.840 0.119 0.000 0.828 45 L CB 1.117 43.284 42.059 0.180 0.000 1.106 45 L HN 0.588 nan 8.230 nan 0.000 0.467 46 E N 3.102 123.379 120.200 0.129 0.000 2.275 46 E HA 0.115 4.446 4.350 -0.031 0.000 0.270 46 E C -1.897 174.829 176.600 0.211 0.000 0.882 46 E CA -0.836 55.652 56.400 0.148 0.000 0.758 46 E CB 1.006 30.753 29.700 0.079 0.000 1.195 46 E HN 0.595 nan 8.360 nan 0.000 0.419 47 W N 5.765 127.106 121.300 0.069 0.000 2.311 47 W HA 0.240 4.880 4.660 -0.033 0.000 0.310 47 W C -0.153 176.431 176.519 0.108 0.000 1.274 47 W CA -0.192 57.207 57.345 0.089 0.000 1.215 47 W CB 0.983 30.486 29.460 0.072 0.000 1.227 47 W HN 0.376 nan 8.180 nan 0.000 0.523 48 V N 5.612 125.343 119.914 -0.304 0.000 2.341 48 V HA 0.431 4.532 4.120 -0.031 0.000 0.240 48 V C 1.148 176.793 176.094 -0.747 0.000 1.035 48 V CA 1.385 63.514 62.300 -0.284 0.000 1.033 48 V CB -0.733 31.144 31.823 0.091 0.000 0.678 48 V HN 0.791 nan 8.190 nan 0.000 0.464 49 G N -0.189 107.907 108.800 -1.174 0.000 2.441 49 G HA2 0.587 4.529 3.960 -0.031 0.000 0.294 49 G HA3 0.587 4.529 3.960 -0.031 0.000 0.294 49 G C -1.481 173.064 174.900 -0.593 0.000 1.393 49 G CA -0.598 43.783 45.100 -1.199 0.000 0.796 49 G HN 0.446 nan 8.290 nan 0.000 0.494 50 R N -0.935 119.438 120.500 -0.212 0.000 2.774 50 R HA 0.852 5.173 4.340 -0.031 0.000 0.272 50 R C -1.524 174.718 176.300 -0.096 0.000 1.000 50 R CA -0.912 55.213 56.100 0.041 0.000 0.906 50 R CB 2.026 32.531 30.300 0.342 0.000 1.227 50 R HN 0.704 nan 8.270 nan 0.000 0.468 51 I N 0.505 121.023 120.570 -0.088 0.000 3.445 51 I HA 0.277 4.428 4.170 -0.031 0.000 0.303 51 I C 0.846 176.767 176.117 -0.326 0.000 1.129 51 I CA 0.068 61.263 61.300 -0.175 0.000 0.989 51 I CB 2.305 40.269 38.000 -0.060 0.000 1.314 51 I HN 1.093 nan 8.210 nan 0.000 0.488 52 T N -1.014 113.555 114.554 0.025 0.000 10.418 52 T HA -0.336 3.996 4.350 -0.031 0.000 0.419 52 T C 0.674 175.402 174.700 0.047 0.000 1.442 52 T CA 2.122 64.247 62.100 0.042 0.000 2.435 52 T CB -1.594 67.310 68.868 0.060 0.000 2.938 52 T HN 0.678 nan 8.240 nan 0.000 1.116 53 D N 2.195 122.632 120.400 0.062 0.000 2.434 53 D HA 0.466 5.087 4.640 -0.031 0.000 0.232 53 D C 1.706 177.991 176.300 -0.026 0.000 1.166 53 D CA 1.022 55.060 54.000 0.064 0.000 0.830 53 D CB -0.066 40.856 40.800 0.204 0.000 0.960 53 D HN 0.977 nan 8.370 nan 0.000 0.497 54 G N 0.356 109.135 108.800 -0.035 0.000 2.317 54 G HA2 -0.247 3.694 3.960 -0.031 0.000 0.227 54 G HA3 -0.247 3.694 3.960 -0.031 0.000 0.227 54 G C 1.077 175.930 174.900 -0.078 0.000 1.042 54 G CA 0.064 45.135 45.100 -0.049 0.000 0.623 54 G HN 0.940 nan 8.290 nan 0.000 0.509 55 G N -0.177 108.536 108.800 -0.144 0.000 2.212 55 G HA2 0.169 4.110 3.960 -0.031 0.000 0.255 55 G HA3 0.169 4.110 3.960 -0.031 0.000 0.255 55 G C 0.673 175.487 174.900 -0.144 0.000 1.062 55 G CA 1.499 46.505 45.100 -0.156 0.000 0.815 55 G HN 2.319 nan 8.290 nan 0.000 0.497 56 T N -1.785 112.659 114.554 -0.184 0.000 2.810 56 T HA 0.781 5.112 4.350 -0.031 0.000 0.277 56 T C 0.539 175.130 174.700 -0.182 0.000 0.973 56 T CA 0.409 62.426 62.100 -0.138 0.000 0.949 56 T CB 1.869 70.668 68.868 -0.115 0.000 1.075 56 T HN 1.316 nan 8.240 nan 0.000 0.537 57 T N -1.390 113.071 114.554 -0.155 0.000 2.907 57 T HA 0.660 4.991 4.350 -0.031 0.000 0.292 57 T C -1.637 172.855 174.700 -0.347 0.000 1.043 57 T CA -0.977 60.953 62.100 -0.283 0.000 1.003 57 T CB 1.850 70.527 68.868 -0.319 0.000 1.084 57 T HN 0.626 nan 8.240 nan 0.000 0.483 58 D N 0.555 120.684 120.400 -0.452 0.000 2.671 58 D HA 0.516 5.138 4.640 -0.031 0.000 0.232 58 D C -1.201 174.760 176.300 -0.565 0.000 1.114 58 D CA -0.209 53.642 54.000 -0.250 0.000 0.858 58 D CB 2.040 42.951 40.800 0.184 0.000 1.544 58 D HN 0.603 nan 8.370 nan 0.000 0.471 59 Y N -0.221 120.118 120.300 0.065 0.000 2.576 59 Y HA 0.585 5.116 4.550 -0.031 0.000 0.346 59 Y C 0.432 176.353 175.900 0.036 0.000 1.018 59 Y CA -1.322 56.712 58.100 -0.110 0.000 1.050 59 Y CB 1.307 39.722 38.460 -0.075 0.000 1.280 59 Y HN 0.378 nan 8.280 nan 0.000 0.474 60 A N 0.686 123.562 122.820 0.093 0.000 2.386 60 A HA 0.543 4.844 4.320 -0.031 0.000 0.248 60 A C 1.267 178.917 177.584 0.110 0.000 1.082 60 A CA 0.189 52.344 52.037 0.196 0.000 0.789 60 A CB 0.027 19.103 19.000 0.126 0.000 1.025 60 A HN 1.094 nan 8.150 nan 0.000 0.490 61 A N 1.184 124.070 122.820 0.111 0.000 1.940 61 A HA -0.093 4.208 4.320 -0.031 0.000 0.219 61 A C 2.333 179.913 177.584 -0.008 0.000 1.176 61 A CA 2.366 54.436 52.037 0.055 0.000 0.631 61 A CB -1.057 17.978 19.000 0.057 0.000 0.814 61 A HN 1.738 nan 8.150 nan 0.000 0.446 62 S N -0.397 115.287 115.700 -0.027 0.000 2.474 62 S HA -0.034 4.417 4.470 -0.031 0.000 0.235 62 S C 1.337 175.819 174.600 -0.195 0.000 0.997 62 S CA 1.328 59.480 58.200 -0.081 0.000 0.949 62 S CB -0.566 62.597 63.200 -0.062 0.000 0.766 62 S HN 1.192 nan 8.310 nan 0.000 0.517 63 V N -2.363 117.393 119.914 -0.264 0.000 3.477 63 V HA 0.453 4.555 4.120 -0.031 0.000 0.297 63 V C 0.382 176.278 176.094 -0.330 0.000 1.433 63 V CA -0.382 61.611 62.300 -0.513 0.000 1.052 63 V CB -0.756 30.489 31.823 -0.964 0.000 0.895 63 V HN 0.315 nan 8.190 nan 0.000 0.438 64 K N 1.641 121.935 120.400 -0.176 0.000 2.448 64 K HA 0.458 4.759 4.320 -0.031 0.000 0.278 64 K C 1.250 177.762 176.600 -0.147 0.000 1.009 64 K CA 1.425 57.617 56.287 -0.158 0.000 0.995 64 K CB 0.340 32.825 32.500 -0.024 0.000 0.917 64 K HN 0.879 nan 8.250 nan 0.000 0.481 65 G N 3.684 112.377 108.800 -0.180 0.000 2.217 65 G HA2 -0.283 3.658 3.960 -0.031 0.000 0.246 65 G HA3 -0.283 3.658 3.960 -0.031 0.000 0.246 65 G C 0.870 175.717 174.900 -0.087 0.000 0.990 65 G CA 0.449 45.482 45.100 -0.111 0.000 0.627 65 G HN 0.675 nan 8.290 nan 0.000 0.522 66 R N -1.420 119.034 120.500 -0.075 0.000 2.350 66 R HA 0.390 4.711 4.340 -0.031 0.000 0.199 66 R C 0.104 176.540 176.300 0.226 0.000 0.876 66 R CA 0.150 56.296 56.100 0.077 0.000 1.062 66 R CB 0.411 30.800 30.300 0.150 0.000 1.263 66 R HN 0.238 nan 8.270 nan 0.000 0.641 67 F N 1.172 120.961 119.950 -0.269 0.000 2.422 67 F HA 0.430 4.938 4.527 -0.031 0.000 0.333 67 F C 0.173 175.764 175.800 -0.348 0.000 1.095 67 F CA -0.984 56.863 58.000 -0.255 0.000 1.038 67 F CB 1.973 40.869 39.000 -0.173 0.000 1.156 67 F HN -0.302 nan 8.300 nan 0.000 0.483 68 T N 4.541 119.089 114.554 -0.010 0.000 2.890 68 T HA 0.593 4.924 4.350 -0.031 0.000 0.295 68 T C -0.377 174.426 174.700 0.171 0.000 0.993 68 T CA -0.318 61.819 62.100 0.062 0.000 0.979 68 T CB 0.779 69.642 68.868 -0.008 0.000 0.967 68 T HN 0.245 nan 8.240 nan 0.000 0.441 69 I N 3.390 124.178 120.570 0.364 0.000 2.392 69 I HA 0.634 4.785 4.170 -0.031 0.000 0.295 69 I C 0.420 176.695 176.117 0.264 0.000 0.985 69 I CA -0.157 61.334 61.300 0.318 0.000 1.221 69 I CB 1.618 39.827 38.000 0.349 0.000 1.366 69 I HN 0.716 nan 8.210 nan 0.000 0.467 70 S N 5.649 121.532 115.700 0.305 0.000 2.625 70 S HA 0.813 5.264 4.470 -0.031 0.000 0.271 70 S C -0.978 173.848 174.600 0.377 0.000 1.161 70 S CA -1.129 57.237 58.200 0.278 0.000 0.820 70 S CB 2.350 65.683 63.200 0.222 0.000 1.137 70 S HN 0.750 nan 8.310 nan 0.000 0.470 71 R N -0.046 120.649 120.500 0.326 0.000 2.698 71 R HA 0.682 5.003 4.340 -0.031 0.000 0.275 71 R C -2.253 174.242 176.300 0.326 0.000 1.001 71 R CA -0.659 55.638 56.100 0.328 0.000 0.896 71 R CB 1.726 32.179 30.300 0.256 0.000 1.218 71 R HN 0.587 nan 8.270 nan 0.000 0.462 72 D N 1.512 122.100 120.400 0.314 0.000 2.408 72 D HA 0.162 4.784 4.640 -0.031 0.000 0.261 72 D C -0.301 176.128 176.300 0.215 0.000 1.190 72 D CA -0.360 53.789 54.000 0.248 0.000 0.910 72 D CB 1.422 42.386 40.800 0.273 0.000 1.097 72 D HN 0.498 nan 8.370 nan 0.000 0.522 73 D N 0.711 121.279 120.400 0.281 0.000 2.123 73 D HA -0.194 4.427 4.640 -0.031 0.000 0.196 73 D C 2.053 178.441 176.300 0.147 0.000 0.992 73 D CA 1.402 55.602 54.000 0.333 0.000 0.833 73 D CB -0.006 40.945 40.800 0.251 0.000 0.954 73 D HN 0.501 nan 8.370 nan 0.000 0.455 74 S N 0.551 116.306 115.700 0.091 0.000 2.420 74 S HA -0.207 4.245 4.470 -0.031 0.000 0.237 74 S C 1.322 175.913 174.600 -0.015 0.000 1.023 74 S CA 1.071 59.294 58.200 0.039 0.000 0.991 74 S CB -0.368 62.856 63.200 0.040 0.000 0.792 74 S HN 0.461 nan 8.310 nan 0.000 0.488 75 K N 0.455 120.825 120.400 -0.050 0.000 2.537 75 K HA 0.361 4.663 4.320 -0.031 0.000 0.206 75 K C -0.182 176.236 176.600 -0.303 0.000 1.041 75 K CA -0.354 55.860 56.287 -0.122 0.000 1.090 75 K CB -0.174 32.291 32.500 -0.059 0.000 0.833 75 K HN 0.076 nan 8.250 nan 0.000 0.493 76 N N 1.255 119.668 118.700 -0.479 0.000 2.708 76 N HA -0.123 4.598 4.740 -0.031 0.000 0.249 76 N C -1.072 173.601 175.510 -1.396 0.000 1.097 76 N CA 1.486 53.851 53.050 -1.142 0.000 0.710 76 N CB -1.244 36.821 38.487 -0.703 0.000 1.032 76 N HN 0.411 nan 8.380 nan 0.000 0.551 77 T N 0.838 114.846 114.554 -0.911 0.000 2.807 77 T HA 0.577 4.908 4.350 -0.031 0.000 0.279 77 T C 0.111 174.600 174.700 -0.353 0.000 0.993 77 T CA -0.628 61.122 62.100 -0.584 0.000 0.970 77 T CB 2.554 71.114 68.868 -0.513 0.000 0.950 77 T HN 0.168 nan 8.240 nan 0.000 0.441 78 L N 3.432 124.512 121.223 -0.239 0.000 2.325 78 L HA 0.713 5.034 4.340 -0.031 0.000 0.278 78 L C -1.723 175.106 176.870 -0.069 0.000 1.023 78 L CA -0.549 54.292 54.840 0.001 0.000 0.811 78 L CB 0.853 42.978 42.059 0.110 0.000 1.249 78 L HN 0.584 nan 8.230 nan 0.000 0.431 79 Y N 4.340 124.893 120.300 0.422 0.000 2.485 79 Y HA 0.685 5.220 4.550 -0.026 0.000 0.345 79 Y C -0.900 175.152 175.900 0.254 0.000 0.998 79 Y CA -0.864 57.423 58.100 0.312 0.000 1.059 79 Y CB 1.992 40.536 38.460 0.140 0.000 1.234 79 Y HN 0.478 nan 8.280 nan 0.000 0.461 80 L N 3.122 124.331 121.223 -0.023 0.000 2.415 80 L HA 0.504 4.825 4.340 -0.031 0.000 0.268 80 L C -0.903 175.741 176.870 -0.377 0.000 0.984 80 L CA -0.649 53.916 54.840 -0.458 0.000 0.853 80 L CB 1.251 42.497 42.059 -1.355 0.000 1.215 80 L HN 0.668 nan 8.230 nan 0.000 0.419 81 Q N 4.087 123.739 119.800 -0.248 0.000 2.259 81 Q HA 0.821 5.142 4.340 -0.031 0.000 0.246 81 Q C -1.736 174.002 176.000 -0.437 0.000 0.920 81 Q CA 0.082 55.719 55.803 -0.276 0.000 0.895 81 Q CB 1.256 29.895 28.738 -0.165 0.000 1.220 81 Q HN 0.737 nan 8.270 nan 0.000 0.439 82 L N 2.247 123.490 121.223 0.033 0.000 2.643 82 L HA 0.454 4.775 4.340 -0.031 0.000 0.257 82 L C -1.048 175.859 176.870 0.061 0.000 0.922 82 L CA -0.667 54.213 54.840 0.066 0.000 0.909 82 L CB 2.309 44.370 42.059 0.004 0.000 1.424 82 L HN 0.599 nan 8.230 nan 0.000 0.422 83 K N -0.300 120.155 120.400 0.091 0.000 2.208 83 K HA 0.444 4.745 4.320 -0.031 0.000 0.247 83 K C 0.809 177.447 176.600 0.064 0.000 0.953 83 K CA -0.356 55.967 56.287 0.060 0.000 0.837 83 K CB 2.125 34.656 32.500 0.052 0.000 1.131 83 K HN 0.726 nan 8.250 nan 0.000 0.431 84 T N -1.566 113.010 114.554 0.037 0.000 2.737 84 T HA -0.207 4.125 4.350 -0.031 0.000 0.269 84 T C 1.373 176.104 174.700 0.052 0.000 1.040 84 T CA 1.531 63.651 62.100 0.033 0.000 1.142 84 T CB -0.234 68.639 68.868 0.008 0.000 0.861 84 T HN 0.749 nan 8.240 nan 0.000 0.456 85 E N 1.584 121.813 120.200 0.049 0.000 2.478 85 E HA -0.124 4.208 4.350 -0.031 0.000 0.198 85 E C 0.920 177.573 176.600 0.089 0.000 1.046 85 E CA 0.840 57.272 56.400 0.053 0.000 0.870 85 E CB -0.376 29.344 29.700 0.033 0.000 0.818 85 E HN 0.542 nan 8.360 nan 0.000 0.527 86 D N 1.623 122.106 120.400 0.138 0.000 2.363 86 D HA -0.011 4.610 4.640 -0.031 0.000 0.220 86 D C 0.018 176.503 176.300 0.308 0.000 0.994 86 D CA 0.426 54.581 54.000 0.257 0.000 0.890 86 D CB 0.026 41.041 40.800 0.357 0.000 0.906 86 D HN 0.057 nan 8.370 nan 0.000 0.530 87 T N 1.451 116.124 114.554 0.198 0.000 2.867 87 T HA 0.388 4.719 4.350 -0.031 0.000 0.297 87 T C 0.300 175.116 174.700 0.193 0.000 0.989 87 T CA 0.124 62.342 62.100 0.196 0.000 1.159 87 T CB 0.923 69.865 68.868 0.123 0.000 0.928 87 T HN 0.191 nan 8.240 nan 0.000 0.538 88 A N 2.985 125.957 122.820 0.255 0.000 2.415 88 A HA 0.561 4.862 4.320 -0.031 0.000 0.294 88 A C -1.300 176.422 177.584 0.229 0.000 1.019 88 A CA -0.781 51.341 52.037 0.142 0.000 0.603 88 A CB 0.662 19.607 19.000 -0.090 0.000 1.382 88 A HN 0.560 nan 8.150 nan 0.000 0.483 89 V N 1.287 121.285 119.914 0.140 0.000 2.383 89 V HA 0.449 4.550 4.120 -0.031 0.000 0.275 89 V C -1.130 175.079 176.094 0.192 0.000 1.036 89 V CA 0.007 62.433 62.300 0.209 0.000 0.889 89 V CB 0.486 32.404 31.823 0.157 0.000 0.985 89 V HN 0.626 nan 8.190 nan 0.000 0.459 90 Y N 2.604 123.025 120.300 0.202 0.000 2.330 90 Y HA 0.545 5.075 4.550 -0.033 0.000 0.336 90 Y C 0.753 176.872 175.900 0.364 0.000 1.036 90 Y CA -0.141 58.131 58.100 0.286 0.000 1.125 90 Y CB 1.895 40.498 38.460 0.237 0.000 1.194 90 Y HN 0.574 nan 8.280 nan 0.000 0.469 91 S N 1.955 117.943 115.700 0.480 0.000 2.536 91 S HA 0.612 5.064 4.470 -0.031 0.000 0.298 91 S C -0.902 173.779 174.600 0.135 0.000 1.083 91 S CA -0.886 57.510 58.200 0.327 0.000 0.995 91 S CB 0.853 64.235 63.200 0.303 0.000 1.058 91 S HN 0.761 nan 8.310 nan 0.000 0.488 92 c N 1.539 120.043 118.600 -0.159 0.000 2.366 92 c HA 0.966 5.517 4.570 -0.031 0.000 0.345 92 c C 0.411 174.318 174.090 -0.304 0.000 1.209 92 c CA -0.804 55.219 56.329 -0.510 0.000 2.050 92 c CB -0.005 42.026 42.510 -0.799 0.000 2.359 92 c HN 0.896 nan 8.230 nan 0.000 0.527 93 T N -0.723 113.601 114.554 -0.384 0.000 2.903 93 T HA 0.762 5.093 4.350 -0.031 0.000 0.299 93 T C -0.278 174.235 174.700 -0.313 0.000 1.093 93 T CA -0.188 61.635 62.100 -0.461 0.000 1.002 93 T CB 1.362 69.734 68.868 -0.827 0.000 1.127 93 T HN 1.074 nan 8.240 nan 0.000 0.488 94 T N -0.376 114.002 114.554 -0.293 0.000 2.922 94 T HA 0.516 4.848 4.350 -0.031 0.000 0.285 94 T C -0.651 173.930 174.700 -0.198 0.000 1.005 94 T CA -0.771 61.201 62.100 -0.213 0.000 1.061 94 T CB 0.612 69.295 68.868 -0.309 0.000 1.007 94 T HN 0.552 nan 8.240 nan 0.000 0.502 95 D N 1.267 121.607 120.400 -0.101 0.000 2.325 95 D HA 0.517 5.138 4.640 -0.031 0.000 0.251 95 D C 0.624 176.849 176.300 -0.126 0.000 1.196 95 D CA 0.362 54.297 54.000 -0.108 0.000 0.866 95 D CB 0.601 41.340 40.800 -0.102 0.000 1.101 95 D HN 0.820 nan 8.370 nan 0.000 0.476 96 G N 1.159 109.887 108.800 -0.119 0.000 2.601 96 G HA2 0.695 4.636 3.960 -0.031 0.000 0.317 96 G HA3 0.695 4.636 3.960 -0.031 0.000 0.317 96 G C -1.003 173.905 174.900 0.014 0.000 1.246 96 G CA -0.767 44.263 45.100 -0.116 0.000 1.012 96 G HN 0.404 nan 8.290 nan 0.000 0.494 97 F N -1.987 117.883 119.950 -0.133 0.000 2.631 97 F HA 0.758 5.268 4.527 -0.029 0.000 0.308 97 F C -1.265 174.486 175.800 -0.081 0.000 1.097 97 F CA -1.639 56.291 58.000 -0.116 0.000 0.952 97 F CB 1.471 40.388 39.000 -0.139 0.000 1.307 97 F HN 0.330 nan 8.300 nan 0.000 0.450 98 I N 4.360 125.030 120.570 0.165 0.000 2.362 98 I HA 0.300 4.452 4.170 -0.031 0.000 0.289 98 I C 0.212 176.473 176.117 0.239 0.000 0.994 98 I CA -0.574 60.797 61.300 0.117 0.000 1.158 98 I CB 1.963 39.984 38.000 0.035 0.000 1.315 98 I HN 0.810 nan 8.210 nan 0.000 0.451 99 M N 7.564 127.339 119.600 0.293 0.000 2.723 99 M HA 0.311 4.772 4.480 -0.031 0.000 0.270 99 M C -0.157 176.195 176.300 0.086 0.000 1.282 99 M CA -0.354 55.057 55.300 0.185 0.000 0.995 99 M CB -0.116 32.623 32.600 0.231 0.000 1.430 99 M HN 0.547 nan 8.290 nan 0.000 0.477 100 M N 1.565 121.142 119.600 -0.038 0.000 2.504 100 M HA -0.141 4.320 4.480 -0.031 0.000 0.378 100 M C 0.693 176.954 176.300 -0.064 0.000 1.706 100 M CA 0.628 55.814 55.300 -0.190 0.000 1.036 100 M CB -0.051 32.300 32.600 -0.416 0.000 2.129 100 M HN 0.253 nan 8.290 nan 0.000 0.474 101 D N 3.142 123.446 120.400 -0.161 0.000 2.648 101 D HA 0.106 4.727 4.640 -0.031 0.000 0.261 101 D C -0.160 176.154 176.300 0.022 0.000 1.261 101 D CA 0.637 54.612 54.000 -0.041 0.000 1.011 101 D CB 0.495 41.210 40.800 -0.141 0.000 1.092 101 D HN 0.335 nan 8.370 nan 0.000 0.417 102 V N 1.176 121.012 119.914 -0.130 0.000 2.546 102 V HA 0.266 4.368 4.120 -0.031 0.000 0.284 102 V C -0.737 175.313 176.094 -0.073 0.000 1.050 102 V CA -0.329 61.960 62.300 -0.018 0.000 0.981 102 V CB 0.989 32.761 31.823 -0.084 0.000 0.990 102 V HN 0.187 nan 8.190 nan 0.000 0.474 103 W N 2.235 123.534 121.300 -0.001 0.000 2.600 103 W HA 0.682 5.321 4.660 -0.035 0.000 0.325 103 W C 0.636 177.170 176.519 0.025 0.000 1.034 103 W CA -0.510 56.842 57.345 0.012 0.000 1.226 103 W CB 1.515 30.986 29.460 0.019 0.000 1.379 103 W HN 0.826 nan 8.180 nan 0.000 0.466 104 G N 1.841 110.762 108.800 0.202 0.000 2.667 104 G HA2 0.076 4.017 3.960 -0.031 0.000 0.250 104 G HA3 0.076 4.017 3.960 -0.031 0.000 0.250 104 G C 0.528 175.546 174.900 0.196 0.000 1.212 104 G CA -0.378 44.818 45.100 0.160 0.000 0.874 104 G HN 0.607 nan 8.290 nan 0.000 0.561 105 K N -0.269 120.220 120.400 0.149 0.000 2.296 105 K HA 0.258 4.559 4.320 -0.031 0.000 0.200 105 K C 1.200 177.891 176.600 0.152 0.000 1.048 105 K CA 0.908 57.276 56.287 0.134 0.000 0.966 105 K CB -0.006 32.553 32.500 0.099 0.000 0.754 105 K HN 1.028 nan 8.250 nan 0.000 0.466 106 G N 0.040 108.946 108.800 0.178 0.000 2.650 106 G HA2 -0.161 3.781 3.960 -0.031 0.000 0.686 106 G HA3 -0.161 3.781 3.960 -0.031 0.000 0.686 106 G C -0.876 174.145 174.900 0.201 0.000 1.205 106 G CA -0.591 44.638 45.100 0.216 0.000 0.781 106 G HN 0.002 nan 8.290 nan 0.000 0.648 107 T N 0.510 115.212 114.554 0.246 0.000 2.881 107 T HA 0.695 5.027 4.350 -0.031 0.000 0.290 107 T C 0.304 175.135 174.700 0.218 0.000 1.000 107 T CA 0.316 62.535 62.100 0.198 0.000 0.978 107 T CB 1.211 70.185 68.868 0.178 0.000 0.997 107 T HN 0.934 nan 8.240 nan 0.000 0.443 108 T N 3.970 118.626 114.554 0.169 0.000 2.761 108 T HA 0.439 4.770 4.350 -0.031 0.000 0.296 108 T C -0.184 174.610 174.700 0.157 0.000 0.934 108 T CA -0.345 61.863 62.100 0.181 0.000 1.091 108 T CB 0.598 69.554 68.868 0.146 0.000 0.896 108 T HN 0.427 nan 8.240 nan 0.000 0.515 109 V N 4.751 124.786 119.914 0.201 0.000 2.334 109 V HA 0.342 4.444 4.120 -0.031 0.000 0.281 109 V C 0.342 176.531 176.094 0.158 0.000 1.016 109 V CA -0.703 61.666 62.300 0.115 0.000 0.832 109 V CB 1.474 33.291 31.823 -0.009 0.000 0.999 109 V HN 0.932 nan 8.190 nan 0.000 0.439 110 T N 4.801 119.432 114.554 0.130 0.000 2.756 110 T HA 0.424 4.755 4.350 -0.031 0.000 0.290 110 T C -0.150 174.605 174.700 0.092 0.000 0.985 110 T CA -0.309 61.876 62.100 0.141 0.000 0.955 110 T CB 1.294 70.283 68.868 0.201 0.000 0.930 110 T HN 0.315 nan 8.240 nan 0.000 0.451 111 V N 3.718 123.677 119.914 0.075 0.000 2.304 111 V HA 0.655 4.757 4.120 -0.031 0.000 0.269 111 V C 0.213 176.315 176.094 0.013 0.000 1.036 111 V CA -0.339 61.984 62.300 0.038 0.000 0.840 111 V CB 0.681 32.533 31.823 0.049 0.000 1.036 111 V HN 0.898 nan 8.190 nan 0.000 0.466 112 S N 2.718 118.405 115.700 -0.022 0.000 2.550 112 S HA 0.394 4.846 4.470 -0.031 0.000 0.270 112 S C 0.828 175.360 174.600 -0.113 0.000 1.145 112 S CA 0.117 58.269 58.200 -0.080 0.000 0.852 112 S CB 2.230 65.351 63.200 -0.131 0.000 1.119 112 S HN 0.820 nan 8.310 nan 0.000 0.465 113 S N 1.951 117.575 115.700 -0.125 0.000 2.603 113 S HA 0.390 4.841 4.470 -0.031 0.000 0.220 113 S C 0.862 175.346 174.600 -0.193 0.000 0.967 113 S CA 0.207 58.332 58.200 -0.125 0.000 0.920 113 S CB -0.343 62.804 63.200 -0.089 0.000 0.773 113 S HN 1.085 nan 8.310 nan 0.000 0.529 114 A N 2.006 124.628 122.820 -0.331 0.000 2.386 114 A HA 0.634 4.935 4.320 -0.031 0.000 0.248 114 A C 0.564 177.806 177.584 -0.570 0.000 1.082 114 A CA -0.103 51.629 52.037 -0.507 0.000 0.789 114 A CB 0.292 18.816 19.000 -0.793 0.000 1.025 114 A HN 0.770 nan 8.150 nan 0.000 0.490 115 S N -0.141 115.358 115.700 -0.335 0.000 2.685 115 S HA 0.616 5.067 4.470 -0.031 0.000 0.282 115 S C -0.266 174.452 174.600 0.196 0.000 1.159 115 S CA -0.544 57.619 58.200 -0.063 0.000 0.833 115 S CB 0.509 63.712 63.200 0.004 0.000 1.151 115 S HN 0.814 nan 8.310 nan 0.000 0.485 116 T N 2.044 116.805 114.554 0.346 0.000 2.656 116 T HA 0.100 4.432 4.350 -0.031 0.000 0.258 116 T C -0.179 174.690 174.700 0.281 0.000 1.020 116 T CA 0.884 63.202 62.100 0.363 0.000 1.191 116 T CB -0.754 68.251 68.868 0.229 0.000 1.004 116 T HN 0.612 nan 8.240 nan 0.000 0.498 117 K N 2.055 122.666 120.400 0.353 0.000 2.535 117 K HA 0.529 4.830 4.320 -0.031 0.000 0.251 117 K C 0.132 176.879 176.600 0.244 0.000 0.942 117 K CA -0.720 55.713 56.287 0.243 0.000 0.798 117 K CB 1.734 34.344 32.500 0.184 0.000 1.267 117 K HN 0.674 nan 8.250 nan 0.000 0.434 118 G N 3.187 112.101 108.800 0.189 0.000 2.537 118 G HA2 0.429 4.370 3.960 -0.031 0.000 0.273 118 G HA3 0.429 4.370 3.960 -0.031 0.000 0.273 118 G C -2.512 172.407 174.900 0.032 0.000 1.189 118 G CA -1.104 44.064 45.100 0.113 0.000 0.881 118 G HN 0.399 nan 8.290 nan 0.000 0.535 119 P HA 0.265 nan 4.420 nan 0.000 0.276 119 P C -0.348 176.944 177.300 -0.013 0.000 1.244 119 P CA -0.431 62.690 63.100 0.034 0.000 0.801 119 P CB 1.398 33.091 31.700 -0.011 0.000 1.006 120 S N 0.329 116.030 115.700 0.002 0.000 2.537 120 S HA 0.344 4.795 4.470 -0.031 0.000 0.275 120 S C -0.017 174.430 174.600 -0.255 0.000 1.272 120 S CA -0.477 57.632 58.200 -0.152 0.000 1.050 120 S CB 0.318 63.495 63.200 -0.038 0.000 0.961 120 S HN 0.184 nan 8.310 nan 0.000 0.496 121 V N 4.683 124.311 119.914 -0.476 0.000 2.448 121 V HA 0.568 4.669 4.120 -0.031 0.000 0.295 121 V C -0.996 174.743 176.094 -0.592 0.000 1.025 121 V CA -0.525 61.568 62.300 -0.345 0.000 0.859 121 V CB 0.848 32.541 31.823 -0.217 0.000 0.988 121 V HN 0.743 nan 8.190 nan 0.000 0.431 122 F N 5.435 125.399 119.950 0.023 0.000 2.563 122 F HA 0.652 5.161 4.527 -0.031 0.000 0.316 122 F C -2.223 173.604 175.800 0.045 0.000 1.076 122 F CA -2.551 55.467 58.000 0.030 0.000 0.921 122 F CB 2.367 41.384 39.000 0.028 0.000 1.209 122 F HN 0.284 nan 8.300 nan 0.000 0.462 123 P HA 0.234 nan 4.420 nan 0.000 0.275 123 P C -1.059 176.339 177.300 0.163 0.000 1.227 123 P CA -0.111 63.101 63.100 0.186 0.000 0.781 123 P CB 1.220 33.013 31.700 0.155 0.000 0.906 124 L N 2.437 123.749 121.223 0.147 0.000 2.265 124 L HA 0.661 4.982 4.340 -0.031 0.000 0.289 124 L C 0.414 177.325 176.870 0.068 0.000 1.033 124 L CA -0.448 54.449 54.840 0.095 0.000 0.814 124 L CB 1.124 43.236 42.059 0.089 0.000 1.203 124 L HN 0.453 nan 8.230 nan 0.000 0.423 125 A N 5.128 127.974 122.820 0.043 0.000 2.515 125 A HA 0.906 5.207 4.320 -0.031 0.000 0.298 125 A C -2.516 175.072 177.584 0.007 0.000 1.059 125 A CA -1.113 50.938 52.037 0.023 0.000 0.698 125 A CB 1.261 20.282 19.000 0.035 0.000 1.289 125 A HN 0.505 nan 8.150 nan 0.000 0.404 126 P HA 0.203 nan 4.420 nan 0.000 0.271 126 P C 1.010 178.307 177.300 -0.006 0.000 1.233 126 P CA -0.410 62.684 63.100 -0.010 0.000 0.789 126 P CB 0.530 32.221 31.700 -0.015 0.000 0.951 127 C N 0.563 119.858 119.300 -0.009 0.000 2.786 127 C HA -0.057 4.384 4.460 -0.031 0.000 0.290 127 C C 1.948 176.935 174.990 -0.004 0.000 1.244 127 C CA 1.182 60.196 59.018 -0.007 0.000 1.764 127 C CB -0.863 26.871 27.740 -0.009 0.000 2.097 127 C HN 0.771 nan 8.230 nan 0.000 0.456 128 S N -0.451 115.246 115.700 -0.005 0.000 2.589 128 S HA 0.258 4.710 4.470 -0.031 0.000 0.265 128 S C -0.086 174.513 174.600 -0.003 0.000 1.342 128 S CA -0.263 57.935 58.200 -0.003 0.000 1.005 128 S CB 0.176 63.373 63.200 -0.004 0.000 0.909 128 S HN 0.488 nan 8.310 nan 0.000 0.555 129 R N 2.302 122.802 120.500 -0.000 0.000 2.413 129 R HA 0.123 4.445 4.340 -0.031 0.000 0.333 129 R C 0.543 176.842 176.300 -0.002 0.000 1.074 129 R CA 0.060 56.161 56.100 0.001 0.000 0.982 129 R CB 0.029 30.332 30.300 0.004 0.000 0.981 129 R HN 0.413 nan 8.270 nan 0.000 0.452 134 S N 1.369 117.067 115.700 -0.002 0.000 2.641 134 S HA 0.508 4.959 4.470 -0.031 0.000 0.239 134 S C 1.537 176.136 174.600 -0.001 0.000 0.972 134 S CA 0.891 59.090 58.200 -0.001 0.000 0.954 134 S CB -0.278 62.922 63.200 -0.001 0.000 0.767 134 S HN 1.273 nan 8.310 nan 0.000 0.539 135 G N 0.283 109.082 108.800 -0.002 0.000 2.953 135 G HA2 0.350 4.292 3.960 -0.031 0.000 0.109 135 G HA3 0.350 4.292 3.960 -0.031 0.000 0.109 135 G C 0.565 175.462 174.900 -0.004 0.000 1.058 135 G CA 0.117 45.216 45.100 -0.002 0.000 1.189 135 G HN 0.502 nan 8.290 nan 0.000 0.428 136 G N 0.302 109.098 108.800 -0.006 0.000 2.549 136 G HA2 0.449 4.391 3.960 -0.031 0.000 0.219 136 G HA3 0.449 4.391 3.960 -0.031 0.000 0.219 136 G C 0.762 175.654 174.900 -0.013 0.000 1.677 136 G CA 1.839 46.934 45.100 -0.008 0.000 0.929 136 G HN 1.439 nan 8.290 nan 0.000 0.549 137 T N -2.115 112.428 114.554 -0.019 0.000 2.940 137 T HA 0.738 5.070 4.350 -0.031 0.000 0.288 137 T C -0.552 174.124 174.700 -0.040 0.000 1.033 137 T CA -0.167 61.914 62.100 -0.031 0.000 1.033 137 T CB 2.114 70.962 68.868 -0.033 0.000 1.079 137 T HN 0.825 nan 8.240 nan 0.000 0.496 138 A N 0.691 123.473 122.820 -0.065 0.000 2.365 138 A HA 0.882 5.183 4.320 -0.031 0.000 0.318 138 A C -0.149 177.367 177.584 -0.113 0.000 1.091 138 A CA -0.963 51.027 52.037 -0.078 0.000 0.763 138 A CB 1.135 20.086 19.000 -0.083 0.000 1.248 138 A HN 1.422 nan 8.150 nan 0.000 0.442 139 A N 1.564 124.327 122.820 -0.095 0.000 2.292 139 A HA 0.742 5.043 4.320 -0.031 0.000 0.319 139 A C -0.645 176.865 177.584 -0.123 0.000 1.206 139 A CA -0.282 51.690 52.037 -0.109 0.000 0.835 139 A CB 0.007 18.973 19.000 -0.057 0.000 1.164 139 A HN 1.032 nan 8.150 nan 0.000 0.505 140 L N 1.302 122.415 121.223 -0.184 0.000 2.327 140 L HA 1.011 5.332 4.340 -0.031 0.000 0.258 140 L C 0.474 177.288 176.870 -0.093 0.000 1.024 140 L CA -0.237 54.517 54.840 -0.143 0.000 0.825 140 L CB 1.922 43.836 42.059 -0.242 0.000 1.386 140 L HN 0.986 nan 8.230 nan 0.000 0.417 141 G N -1.233 107.625 108.800 0.096 0.000 2.490 141 G HA2 0.546 4.487 3.960 -0.031 0.000 0.308 141 G HA3 0.546 4.487 3.960 -0.031 0.000 0.308 141 G C -2.152 172.998 174.900 0.417 0.000 1.286 141 G CA -0.491 44.796 45.100 0.311 0.000 0.825 141 G HN 0.675 nan 8.290 nan 0.000 0.479 142 c N -0.356 118.483 118.600 0.398 0.000 2.482 142 c HA 0.685 5.236 4.570 -0.031 0.000 0.317 142 c C -0.429 173.763 174.090 0.170 0.000 1.197 142 c CA -0.570 55.889 56.329 0.217 0.000 1.432 142 c CB 0.763 43.306 42.510 0.055 0.000 2.062 142 c HN 0.762 nan 8.230 nan 0.000 0.471 143 L N 4.920 126.242 121.223 0.164 0.000 2.260 143 L HA 0.599 4.920 4.340 -0.031 0.000 0.289 143 L C -0.470 176.500 176.870 0.166 0.000 1.057 143 L CA 0.319 55.262 54.840 0.172 0.000 0.811 143 L CB 0.886 43.074 42.059 0.215 0.000 1.184 143 L HN 0.512 nan 8.230 nan 0.000 0.429 144 V N 6.147 126.152 119.914 0.152 0.000 2.277 144 V HA 0.399 4.500 4.120 -0.031 0.000 0.269 144 V C 0.228 176.474 176.094 0.252 0.000 1.036 144 V CA -0.662 61.719 62.300 0.134 0.000 0.821 144 V CB 0.493 32.350 31.823 0.058 0.000 1.052 144 V HN 0.664 nan 8.190 nan 0.000 0.462 145 K N 2.857 123.399 120.400 0.236 0.000 2.182 145 K HA 0.454 4.756 4.320 -0.031 0.000 0.262 145 K C -0.691 176.042 176.600 0.221 0.000 0.957 145 K CA -0.635 55.793 56.287 0.235 0.000 0.842 145 K CB 1.097 33.762 32.500 0.276 0.000 1.099 145 K HN 0.641 nan 8.250 nan 0.000 0.438 146 D N 1.692 122.170 120.400 0.130 0.000 2.872 146 D HA -0.185 4.436 4.640 -0.031 0.000 0.248 146 D C -1.203 175.168 176.300 0.118 0.000 1.104 146 D CA 1.082 55.124 54.000 0.071 0.000 0.784 146 D CB -1.493 39.360 40.800 0.088 0.000 1.036 146 D HN 0.485 nan 8.370 nan 0.000 0.426 147 Y N -1.522 118.818 120.300 0.066 0.000 2.602 147 Y HA 0.832 5.363 4.550 -0.032 0.000 0.342 147 Y C -0.983 175.054 175.900 0.229 0.000 1.029 147 Y CA -1.777 56.305 58.100 -0.030 0.000 1.080 147 Y CB 1.650 39.874 38.460 -0.394 0.000 1.284 147 Y HN -0.013 nan 8.280 nan 0.000 0.485 148 F N 2.976 123.067 119.950 0.234 0.000 2.672 148 F HA 0.641 5.150 4.527 -0.031 0.000 0.311 148 F C -3.010 173.039 175.800 0.415 0.000 1.113 148 F CA -1.977 56.214 58.000 0.318 0.000 0.996 148 F CB 2.293 41.409 39.000 0.192 0.000 1.286 148 F HN 0.446 nan 8.300 nan 0.000 0.441 149 P HA 0.204 nan 4.420 nan 0.000 0.317 149 P C -0.906 176.359 177.300 -0.058 0.000 1.307 149 P CA -0.178 62.484 63.100 -0.730 0.000 0.749 149 P CB 0.851 31.990 31.700 -0.935 0.000 1.377 150 E N 0.120 120.120 120.200 -0.335 0.000 2.408 150 E HA 0.161 4.492 4.350 -0.031 0.000 0.259 150 E C -1.736 174.809 176.600 -0.093 0.000 1.110 150 E CA -0.763 55.531 56.400 -0.178 0.000 0.929 150 E CB -0.510 28.955 29.700 -0.392 0.000 0.971 150 E HN 0.427 nan 8.360 nan 0.000 0.438 151 P HA 0.324 nan 4.420 nan 0.000 0.287 151 P C -0.865 176.436 177.300 0.001 0.000 1.290 151 P CA -0.637 62.447 63.100 -0.028 0.000 0.889 151 P CB 1.303 32.971 31.700 -0.053 0.000 1.190 152 V N 0.153 120.006 119.914 -0.102 0.000 2.628 152 V HA 0.500 4.601 4.120 -0.031 0.000 0.306 152 V C -0.021 175.996 176.094 -0.128 0.000 1.045 152 V CA -0.188 61.977 62.300 -0.226 0.000 0.905 152 V CB 2.029 33.435 31.823 -0.694 0.000 0.997 152 V HN 0.665 nan 8.190 nan 0.000 0.436 153 T N 3.819 118.305 114.554 -0.114 0.000 2.841 153 T HA 0.763 5.094 4.350 -0.031 0.000 0.283 153 T C -0.831 173.813 174.700 -0.093 0.000 1.000 153 T CA -0.225 61.829 62.100 -0.076 0.000 0.977 153 T CB 1.471 70.303 68.868 -0.060 0.000 0.979 153 T HN 0.428 nan 8.240 nan 0.000 0.446 163 S N -0.369 115.364 115.700 0.054 0.000 3.635 163 S HA -0.133 4.318 4.470 -0.031 0.000 0.328 163 S C 1.280 175.902 174.600 0.036 0.000 1.135 163 S CA 1.731 59.945 58.200 0.024 0.000 0.942 163 S CB -1.424 61.784 63.200 0.013 0.000 0.930 163 S HN 1.143 nan 8.310 nan 0.000 0.512 164 G N -0.286 108.553 108.800 0.064 0.000 2.199 164 G HA2 -0.188 3.753 3.960 -0.031 0.000 0.254 164 G HA3 -0.188 3.753 3.960 -0.031 0.000 0.254 164 G C 0.871 175.816 174.900 0.074 0.000 0.982 164 G CA 0.922 46.063 45.100 0.068 0.000 0.632 164 G HN 1.758 nan 8.290 nan 0.000 0.529 165 A N -0.592 122.273 122.820 0.075 0.000 2.119 165 A HA 0.583 4.884 4.320 -0.031 0.000 0.216 165 A C 1.198 178.828 177.584 0.077 0.000 1.152 165 A CA 1.312 53.386 52.037 0.060 0.000 0.708 165 A CB 0.106 19.131 19.000 0.041 0.000 0.805 165 A HN 1.091 nan 8.150 nan 0.000 0.460 166 L N -0.606 120.694 121.223 0.127 0.000 2.294 166 L HA 0.417 4.738 4.340 -0.031 0.000 0.283 166 L C 0.550 177.505 176.870 0.141 0.000 1.015 166 L CA -0.138 54.786 54.840 0.140 0.000 0.831 166 L CB 1.826 44.015 42.059 0.216 0.000 1.217 166 L HN 0.164 nan 8.230 nan 0.000 0.420 167 T N 0.634 115.238 114.554 0.084 0.000 2.980 167 T HA 0.043 4.374 4.350 -0.031 0.000 0.252 167 T C 0.587 175.304 174.700 0.028 0.000 0.962 167 T CA 0.089 62.230 62.100 0.068 0.000 0.932 167 T CB 0.388 69.288 68.868 0.053 0.000 1.188 167 T HN 0.482 nan 8.240 nan 0.000 0.500 168 S N 1.242 116.953 115.700 0.017 0.000 2.498 168 S HA 0.490 4.942 4.470 -0.031 0.000 0.281 168 S C 0.744 175.328 174.600 -0.028 0.000 1.265 168 S CA 0.841 59.038 58.200 -0.004 0.000 1.071 168 S CB -0.690 62.511 63.200 0.002 0.000 0.894 168 S HN 0.898 nan 8.310 nan 0.000 0.491 172 H N 2.306 121.391 119.070 0.025 0.000 3.078 172 H HA 0.621 5.158 4.556 -0.032 0.000 0.319 172 H C -0.625 174.753 175.328 0.084 0.000 0.995 172 H CA -0.222 55.802 56.048 -0.041 0.000 1.417 172 H CB 1.752 31.457 29.762 -0.095 0.000 1.598 172 H HN 0.658 nan 8.280 nan 0.000 0.515 173 T N 5.820 120.547 114.554 0.288 0.000 2.799 173 T HA 0.335 4.666 4.350 -0.031 0.000 0.286 173 T C -0.054 174.734 174.700 0.147 0.000 0.973 173 T CA -0.233 62.031 62.100 0.272 0.000 1.035 173 T CB 0.288 69.288 68.868 0.221 0.000 0.932 173 T HN 0.218 nan 8.240 nan 0.000 0.469 174 F N 3.019 123.012 119.950 0.072 0.000 2.425 174 F HA 0.453 4.961 4.527 -0.031 0.000 0.331 174 F C -1.849 173.999 175.800 0.079 0.000 1.085 174 F CA -2.484 55.534 58.000 0.030 0.000 1.028 174 F CB 0.669 39.636 39.000 -0.055 0.000 1.177 174 F HN 0.345 nan 8.300 nan 0.000 0.487 175 P HA 0.134 nan 4.420 nan 0.000 0.267 175 P C -0.949 176.479 177.300 0.214 0.000 1.200 175 P CA -0.214 63.000 63.100 0.190 0.000 0.772 175 P CB 0.429 32.217 31.700 0.147 0.000 0.855 176 A N 2.719 125.667 122.820 0.213 0.000 2.445 176 A HA 0.280 4.581 4.320 -0.031 0.000 0.242 176 A C 0.098 177.813 177.584 0.218 0.000 1.075 176 A CA -0.229 51.957 52.037 0.248 0.000 0.777 176 A CB 0.108 19.299 19.000 0.317 0.000 1.013 176 A HN 0.444 nan 8.150 nan 0.000 0.493 177 V N 2.546 122.560 119.914 0.167 0.000 2.743 177 V HA 0.526 4.628 4.120 -0.031 0.000 0.301 177 V C -0.493 175.632 176.094 0.052 0.000 1.057 177 V CA -0.630 61.731 62.300 0.101 0.000 1.006 177 V CB 1.477 33.329 31.823 0.048 0.000 1.024 177 V HN 0.870 nan 8.190 nan 0.000 0.473 178 L N 5.830 127.030 121.223 -0.038 0.000 2.287 178 L HA 0.517 4.838 4.340 -0.031 0.000 0.287 178 L C -0.024 176.735 176.870 -0.184 0.000 1.022 178 L CA 0.293 54.975 54.840 -0.263 0.000 0.814 178 L CB 1.530 43.431 42.059 -0.263 0.000 1.217 178 L HN 0.774 nan 8.230 nan 0.000 0.420 179 Q N 2.356 122.026 119.800 -0.216 0.000 2.212 179 Q HA 0.505 4.826 4.340 -0.031 0.000 0.238 179 Q C 0.241 176.163 176.000 -0.130 0.000 0.955 179 Q CA -0.879 54.844 55.803 -0.134 0.000 0.906 179 Q CB 0.917 29.587 28.738 -0.113 0.000 1.215 179 Q HN 0.769 nan 8.270 nan 0.000 0.478 183 G N 1.635 110.335 108.800 -0.167 0.000 2.176 183 G HA2 -0.213 3.728 3.960 -0.031 0.000 0.253 183 G HA3 -0.213 3.728 3.960 -0.031 0.000 0.253 183 G C -0.088 174.693 174.900 -0.198 0.000 0.979 183 G CA 0.354 45.336 45.100 -0.196 0.000 0.641 183 G HN 0.695 nan 8.290 nan 0.000 0.530 184 L N -0.072 121.031 121.223 -0.201 0.000 2.357 184 L HA 0.657 4.979 4.340 -0.031 0.000 0.273 184 L C 0.438 177.096 176.870 -0.353 0.000 1.080 184 L CA -1.232 53.520 54.840 -0.148 0.000 0.803 184 L CB 0.801 42.812 42.059 -0.080 0.000 1.174 184 L HN 0.089 nan 8.230 nan 0.000 0.443 185 Y N 0.116 120.180 120.300 -0.393 0.000 2.419 185 Y HA 0.455 4.986 4.550 -0.032 0.000 0.328 185 Y C 0.259 175.801 175.900 -0.598 0.000 1.162 185 Y CA -0.388 57.368 58.100 -0.573 0.000 1.174 185 Y CB 2.029 39.951 38.460 -0.896 0.000 1.228 185 Y HN 0.451 nan 8.280 nan 0.000 0.473 186 S N 2.668 118.344 115.700 -0.041 0.000 2.540 186 S HA 0.761 5.213 4.470 -0.031 0.000 0.275 186 S C -1.531 173.214 174.600 0.243 0.000 1.123 186 S CA -0.795 57.498 58.200 0.155 0.000 0.907 186 S CB 1.602 64.864 63.200 0.103 0.000 1.081 186 S HN 0.513 nan 8.310 nan 0.000 0.476 187 L N -0.681 120.730 121.223 0.313 0.000 2.277 187 L HA 0.993 5.314 4.340 -0.031 0.000 0.254 187 L C -0.441 176.535 176.870 0.178 0.000 1.044 187 L CA -0.632 54.349 54.840 0.235 0.000 0.842 187 L CB 1.114 43.334 42.059 0.267 0.000 1.422 187 L HN 0.493 nan 8.230 nan 0.000 0.422 188 S N -0.538 115.256 115.700 0.157 0.000 2.599 188 S HA 0.806 5.257 4.470 -0.031 0.000 0.294 188 S C -0.931 173.825 174.600 0.259 0.000 1.094 188 S CA -0.641 57.643 58.200 0.140 0.000 0.931 188 S CB 1.669 64.871 63.200 0.004 0.000 1.093 188 S HN 0.824 nan 8.310 nan 0.000 0.488 189 S N 1.561 117.437 115.700 0.292 0.000 2.647 189 S HA 0.680 5.131 4.470 -0.031 0.000 0.300 189 S C -0.700 174.166 174.600 0.442 0.000 1.129 189 S CA -0.635 57.820 58.200 0.426 0.000 1.029 189 S CB 0.319 63.792 63.200 0.454 0.000 1.007 189 S HN 0.683 nan 8.310 nan 0.000 0.484 190 V N 2.644 122.770 119.914 0.354 0.000 2.881 190 V HA 0.934 5.035 4.120 -0.031 0.000 0.316 190 V C -0.657 175.413 176.094 -0.041 0.000 1.070 190 V CA -0.707 61.685 62.300 0.154 0.000 0.976 190 V CB 1.597 33.497 31.823 0.128 0.000 1.038 190 V HN 0.564 nan 8.190 nan 0.000 0.446 191 V N 1.985 121.716 119.914 -0.306 0.000 2.638 191 V HA 0.631 4.732 4.120 -0.031 0.000 0.306 191 V C 0.215 176.127 176.094 -0.304 0.000 1.052 191 V CA 0.070 62.103 62.300 -0.446 0.000 0.885 191 V CB 2.018 33.304 31.823 -0.896 0.000 0.999 191 V HN 1.209 nan 8.190 nan 0.000 0.424 192 T N 2.347 116.785 114.554 -0.194 0.000 2.767 192 T HA 0.764 5.095 4.350 -0.031 0.000 0.284 192 T C -0.436 174.161 174.700 -0.173 0.000 0.973 192 T CA -0.479 61.529 62.100 -0.154 0.000 0.996 192 T CB 1.233 70.060 68.868 -0.069 0.000 0.927 192 T HN 0.889 nan 8.240 nan 0.000 0.456 193 V N 0.686 120.483 119.914 -0.196 0.000 3.046 193 V HA 0.816 4.918 4.120 -0.031 0.000 0.316 193 V C -3.012 173.035 176.094 -0.078 0.000 1.104 193 V CA -3.453 58.757 62.300 -0.151 0.000 1.006 193 V CB 1.380 33.038 31.823 -0.274 0.000 1.058 193 V HN 0.640 nan 8.190 nan 0.000 0.440 194 P HA 0.253 nan 4.420 nan 0.000 0.267 194 P C 0.754 178.048 177.300 -0.010 0.000 1.205 194 P CA 0.361 63.455 63.100 -0.010 0.000 0.765 194 P CB 1.053 32.760 31.700 0.012 0.000 0.828 195 S N 2.002 117.693 115.700 -0.015 0.000 2.365 195 S HA -0.149 4.302 4.470 -0.031 0.000 0.221 195 S C 1.439 176.042 174.600 0.006 0.000 1.037 195 S CA 1.529 59.723 58.200 -0.011 0.000 1.060 195 S CB -0.589 62.605 63.200 -0.011 0.000 0.974 195 S HN 0.548 nan 8.310 nan 0.000 0.427 196 S N 1.167 116.872 115.700 0.008 0.000 3.870 196 S HA 0.181 4.632 4.470 -0.031 0.000 0.198 196 S C 0.560 175.173 174.600 0.023 0.000 1.336 196 S CA 0.358 58.567 58.200 0.014 0.000 1.049 196 S CB -0.644 62.562 63.200 0.010 0.000 1.412 196 S HN 0.511 nan 8.310 nan 0.000 0.448 197 S N 1.104 116.825 115.700 0.035 0.000 2.857 197 S HA 0.209 4.660 4.470 -0.031 0.000 0.238 197 S C 0.771 175.423 174.600 0.087 0.000 0.875 197 S CA -0.416 57.817 58.200 0.055 0.000 1.368 197 S CB -0.597 62.640 63.200 0.061 0.000 1.238 197 S HN 0.462 nan 8.310 nan 0.000 0.635 198 L N 1.256 122.525 121.223 0.076 0.000 2.395 198 L HA 0.263 4.584 4.340 -0.031 0.000 0.218 198 L C 2.495 179.430 176.870 0.107 0.000 1.130 198 L CA 1.132 56.037 54.840 0.108 0.000 0.826 198 L CB -0.522 41.573 42.059 0.060 0.000 0.941 198 L HN 0.601 nan 8.230 nan 0.000 0.451 199 G N 0.110 108.951 108.800 0.070 0.000 2.454 199 G HA2 -0.156 3.786 3.960 -0.031 0.000 0.214 199 G HA3 -0.156 3.786 3.960 -0.031 0.000 0.214 199 G C 0.834 175.761 174.900 0.044 0.000 1.217 199 G CA 0.767 45.899 45.100 0.053 0.000 0.799 199 G HN 0.395 nan 8.290 nan 0.000 0.538 206 Y N 0.398 120.779 120.300 0.134 0.000 2.326 206 Y HA 0.644 5.175 4.550 -0.031 0.000 0.329 206 Y C 0.221 176.333 175.900 0.353 0.000 0.973 206 Y CA -0.623 57.623 58.100 0.243 0.000 1.162 206 Y CB 2.622 41.177 38.460 0.159 0.000 1.147 206 Y HN 0.873 nan 8.280 nan 0.000 0.456 207 T N 2.707 117.550 114.554 0.481 0.000 2.840 207 T HA 0.325 4.656 4.350 -0.031 0.000 0.287 207 T C -0.617 174.055 174.700 -0.047 0.000 0.991 207 T CA -0.710 61.511 62.100 0.201 0.000 0.964 207 T CB 0.220 69.135 68.868 0.079 0.000 0.954 207 T HN 0.772 nan 8.240 nan 0.000 0.438 208 c N 3.588 121.881 118.600 -0.511 0.000 2.415 208 c HA 0.620 5.171 4.570 -0.031 0.000 0.369 208 c C 0.116 173.894 174.090 -0.520 0.000 1.279 208 c CA -1.185 54.497 56.329 -1.079 0.000 1.886 208 c CB -1.540 40.085 42.510 -1.475 0.000 2.468 208 c HN 0.860 nan 8.230 nan 0.000 0.553 209 N N 2.676 121.114 118.700 -0.437 0.000 2.457 209 N HA 0.526 5.248 4.740 -0.031 0.000 0.250 209 N C -0.904 174.463 175.510 -0.238 0.000 0.982 209 N CA -0.450 52.450 53.050 -0.249 0.000 0.941 209 N CB 1.628 40.021 38.487 -0.157 0.000 1.120 209 N HN 0.638 nan 8.380 nan 0.000 0.505 210 V N 2.340 122.135 119.914 -0.198 0.000 2.398 210 V HA 0.388 4.489 4.120 -0.031 0.000 0.286 210 V C -0.348 175.673 176.094 -0.122 0.000 1.026 210 V CA -0.662 61.535 62.300 -0.173 0.000 0.868 210 V CB 1.334 33.050 31.823 -0.179 0.000 0.982 210 V HN 0.681 nan 8.190 nan 0.000 0.443 211 N N 2.754 121.391 118.700 -0.106 0.000 2.399 211 N HA 0.295 5.016 4.740 -0.031 0.000 0.284 211 N C -1.023 174.463 175.510 -0.039 0.000 1.025 211 N CA -0.466 52.543 53.050 -0.069 0.000 0.885 211 N CB 1.232 39.679 38.487 -0.068 0.000 1.339 211 N HN 0.802 nan 8.380 nan 0.000 0.487 212 H N 3.166 122.156 119.070 -0.134 0.000 2.697 212 H HA 0.160 4.697 4.556 -0.031 0.000 0.270 212 H C 0.377 175.658 175.328 -0.079 0.000 1.188 212 H CA -0.360 55.604 56.048 -0.139 0.000 1.322 212 H CB 1.070 30.742 29.762 -0.151 0.000 1.405 212 H HN 0.511 nan 8.280 nan 0.000 0.502 213 K N 4.673 124.909 120.400 -0.274 0.000 2.057 213 K HA 0.002 4.304 4.320 -0.031 0.000 0.207 213 K C -1.132 175.290 176.600 -0.296 0.000 1.049 213 K CA 1.028 57.182 56.287 -0.223 0.000 0.931 213 K CB -0.685 31.723 32.500 -0.153 0.000 0.714 213 K HN 0.430 nan 8.250 nan 0.000 0.440 214 P HA -0.185 nan 4.420 nan 0.000 0.216 214 P C 0.898 178.052 177.300 -0.244 0.000 1.154 214 P CA 1.962 64.834 63.100 -0.380 0.000 0.865 214 P CB -0.097 31.322 31.700 -0.469 0.000 0.789 215 S N -3.243 112.287 115.700 -0.283 0.000 2.540 215 S HA 0.112 4.563 4.470 -0.031 0.000 0.218 215 S C 0.518 175.118 174.600 0.001 0.000 0.977 215 S CA -0.148 58.063 58.200 0.018 0.000 0.918 215 S CB -1.223 62.135 63.200 0.263 0.000 0.806 215 S HN 0.068 nan 8.310 nan 0.000 0.496 216 N N 1.117 119.778 118.700 -0.064 0.000 2.714 216 N HA -0.122 4.599 4.740 -0.031 0.000 0.253 216 N C -1.175 174.333 175.510 -0.005 0.000 1.024 216 N CA 1.055 54.082 53.050 -0.039 0.000 0.726 216 N CB -1.423 37.047 38.487 -0.027 0.000 0.908 216 N HN 0.469 nan 8.380 nan 0.000 0.542 217 T N 0.529 115.092 114.554 0.017 0.000 2.829 217 T HA 0.530 4.862 4.350 -0.031 0.000 0.280 217 T C -0.120 174.579 174.700 -0.000 0.000 0.999 217 T CA -0.673 61.442 62.100 0.025 0.000 0.983 217 T CB 2.121 71.029 68.868 0.067 0.000 0.968 217 T HN 0.030 nan 8.240 nan 0.000 0.446 218 K N 1.678 122.065 120.400 -0.022 0.000 2.422 218 K HA 0.781 5.083 4.320 -0.031 0.000 0.251 218 K C -1.511 175.055 176.600 -0.057 0.000 0.933 218 K CA -0.969 55.291 56.287 -0.045 0.000 0.798 218 K CB 2.780 35.252 32.500 -0.045 0.000 1.238 218 K HN 0.291 nan 8.250 nan 0.000 0.428 219 V N 1.993 121.858 119.914 -0.081 0.000 2.668 219 V HA 0.247 4.348 4.120 -0.031 0.000 0.304 219 V C -1.276 174.750 176.094 -0.113 0.000 1.071 219 V CA -0.979 61.264 62.300 -0.094 0.000 0.894 219 V CB 2.135 33.891 31.823 -0.113 0.000 1.008 219 V HN 0.750 nan 8.190 nan 0.000 0.425 220 D N 3.899 124.241 120.400 -0.096 0.000 2.344 220 D HA 0.492 5.113 4.640 -0.031 0.000 0.239 220 D C -0.577 175.672 176.300 -0.085 0.000 1.064 220 D CA -0.581 53.359 54.000 -0.101 0.000 0.829 220 D CB 2.847 43.605 40.800 -0.070 0.000 1.129 220 D HN 0.417 nan 8.370 nan 0.000 0.506 221 K N 2.132 122.472 120.400 -0.100 0.000 2.502 221 K HA 0.242 4.543 4.320 -0.031 0.000 0.254 221 K C -0.740 175.855 176.600 -0.008 0.000 0.947 221 K CA -0.695 55.556 56.287 -0.060 0.000 0.834 221 K CB 1.567 34.016 32.500 -0.085 0.000 1.112 221 K HN 0.211 nan 8.250 nan 0.000 0.427 222 R N 3.164 123.687 120.500 0.039 0.000 2.490 222 R HA 0.421 4.742 4.340 -0.031 0.000 0.280 222 R C -0.704 175.684 176.300 0.147 0.000 1.077 222 R CA -0.413 55.751 56.100 0.108 0.000 1.065 222 R CB 0.671 31.023 30.300 0.087 0.000 1.003 222 R HN 0.479 nan 8.270 nan 0.000 0.470 227 L N 0.000 121.273 121.223 0.083 0.000 2.949 227 L HA 0.000 4.321 4.340 -0.031 0.000 0.249 227 L CA 0.000 54.868 54.840 0.047 0.000 0.813 227 L CB 0.000 42.082 42.059 0.039 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502