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 1ggi_1_J DATA FIRST_RESID 1 DATA SEQUENCE QVQLKESGPG ILQPSQTLSL TcSFSGFSLS TYGMSWIRQP SGKGLEWLAH DATA SEQUENCE IFWDGDKRYN PSLKSRLKIS KDTSNNQVFL KVDTADTATY YcVQEGYXXX DATA SEQUENCE IYWGQGTSVT VSSAKTTAPS VYPLAPVCGD XXTTGSSVTL GcLVKGYFPE DATA SEQUENCE PVTLXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVTSSXTWP DATA SEQUENCE XSQSITXcNV AHPASSTKVD KKIXXEPR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.879 176.000 -0.201 0.000 1.003 1 Q CA 0.000 55.720 55.803 -0.139 0.000 1.022 1 Q CB 0.000 28.641 28.738 -0.162 0.000 1.108 2 V N 2.195 121.823 119.914 -0.477 0.000 2.614 2 V HA 0.450 4.571 4.120 0.001 0.000 0.291 2 V C -0.568 175.386 176.094 -0.232 0.000 1.049 2 V CA 0.290 62.371 62.300 -0.365 0.000 1.038 2 V CB 1.089 32.481 31.823 -0.718 0.000 0.980 2 V HN 0.284 nan 8.190 nan 0.000 0.481 3 Q N 3.682 123.478 119.800 -0.008 0.000 2.331 3 Q HA 0.735 5.075 4.340 0.001 0.000 0.272 3 Q C -1.619 174.447 176.000 0.110 0.000 1.062 3 Q CA -0.278 55.550 55.803 0.043 0.000 0.806 3 Q CB 2.232 30.986 28.738 0.026 0.000 1.312 3 Q HN 0.654 nan 8.270 nan 0.000 0.431 4 L N 1.976 123.262 121.223 0.107 0.000 2.410 4 L HA 0.613 4.954 4.340 0.001 0.000 0.270 4 L C -0.881 176.024 176.870 0.058 0.000 0.983 4 L CA -0.496 54.408 54.840 0.106 0.000 0.822 4 L CB 2.091 44.206 42.059 0.094 0.000 1.285 4 L HN 0.338 nan 8.230 nan 0.000 0.409 5 K N 2.604 123.021 120.400 0.028 0.000 2.535 5 K HA 0.468 4.789 4.320 0.001 0.000 0.253 5 K C -1.127 175.478 176.600 0.008 0.000 0.953 5 K CA -0.857 55.439 56.287 0.015 0.000 0.863 5 K CB 1.936 34.442 32.500 0.010 0.000 1.111 5 K HN 0.372 nan 8.250 nan 0.000 0.431 6 E N 1.040 121.253 120.200 0.023 0.000 2.331 6 E HA 0.285 4.636 4.350 0.001 0.000 0.272 6 E C -0.618 176.042 176.600 0.101 0.000 1.036 6 E CA -0.186 56.263 56.400 0.082 0.000 0.864 6 E CB 1.598 31.359 29.700 0.103 0.000 1.035 6 E HN 0.289 nan 8.360 nan 0.000 0.408 7 S N 0.885 116.674 115.700 0.148 0.000 2.536 7 S HA 0.841 5.311 4.470 0.001 0.000 0.271 7 S C -0.683 173.974 174.600 0.096 0.000 1.134 7 S CA 0.017 58.276 58.200 0.098 0.000 0.897 7 S CB 1.059 64.302 63.200 0.073 0.000 1.094 7 S HN 0.641 nan 8.310 nan 0.000 0.473 8 G N 2.679 111.511 108.800 0.053 0.000 2.489 8 G HA2 0.635 4.596 3.960 0.001 0.000 0.305 8 G HA3 0.635 4.596 3.960 0.001 0.000 0.305 8 G C -3.447 171.457 174.900 0.008 0.000 1.311 8 G CA -0.740 44.367 45.100 0.013 0.000 0.813 8 G HN 0.600 nan 8.290 nan 0.000 0.480 9 P HA 0.331 nan 4.420 nan 0.000 0.295 9 P C 1.055 178.368 177.300 0.022 0.000 1.354 9 P CA 0.111 63.214 63.100 0.005 0.000 0.814 9 P CB 1.233 32.928 31.700 -0.008 0.000 0.935 10 G N 3.140 111.960 108.800 0.033 0.000 2.505 10 G HA2 -0.160 3.801 3.960 0.001 0.000 0.220 10 G HA3 -0.160 3.801 3.960 0.001 0.000 0.220 10 G C 0.286 175.228 174.900 0.070 0.000 1.145 10 G CA 0.875 46.003 45.100 0.046 0.000 0.761 10 G HN 0.478 nan 8.290 nan 0.000 0.571 11 I N -0.504 120.114 120.570 0.081 0.000 2.692 11 I HA 0.532 4.702 4.170 0.001 0.000 0.293 11 I C -1.077 175.094 176.117 0.090 0.000 1.200 11 I CA -0.801 60.573 61.300 0.123 0.000 1.036 11 I CB 2.306 40.421 38.000 0.192 0.000 1.258 11 I HN 0.085 nan 8.210 nan 0.000 0.421 12 L N 2.826 124.100 121.223 0.085 0.000 2.472 12 L HA 0.766 5.106 4.340 0.001 0.000 0.260 12 L C -0.427 176.467 176.870 0.040 0.000 0.963 12 L CA -0.931 53.939 54.840 0.051 0.000 0.829 12 L CB 1.171 43.244 42.059 0.023 0.000 1.348 12 L HN 0.370 nan 8.230 nan 0.000 0.408 13 Q N 1.640 121.451 119.800 0.018 0.000 2.540 13 Q HA 0.332 4.672 4.340 0.001 0.000 0.256 13 Q C -2.221 173.777 176.000 -0.003 0.000 1.084 13 Q CA -0.672 55.129 55.803 -0.003 0.000 0.956 13 Q CB -0.100 28.629 28.738 -0.014 0.000 1.303 13 Q HN 0.461 nan 8.270 nan 0.000 0.509 14 P HA -0.046 nan 4.420 nan 0.000 0.269 14 P C -0.179 177.113 177.300 -0.014 0.000 1.211 14 P CA 0.603 63.696 63.100 -0.011 0.000 0.781 14 P CB 0.569 32.259 31.700 -0.017 0.000 0.877 15 S N -2.233 113.458 115.700 -0.014 0.000 2.450 15 S HA -0.230 4.241 4.470 0.001 0.000 0.248 15 S C 0.463 175.050 174.600 -0.021 0.000 1.240 15 S CA 1.128 59.318 58.200 -0.018 0.000 1.532 15 S CB -1.661 61.528 63.200 -0.019 0.000 1.941 15 S HN 0.655 nan 8.310 nan 0.000 0.623 16 Q N 1.078 120.866 119.800 -0.019 0.000 2.417 16 Q HA 0.312 4.652 4.340 0.001 0.000 0.241 16 Q C 0.006 175.986 176.000 -0.033 0.000 1.008 16 Q CA 0.497 56.286 55.803 -0.024 0.000 0.901 16 Q CB 0.379 29.106 28.738 -0.018 0.000 1.259 16 Q HN 0.296 nan 8.270 nan 0.000 0.489 17 T N 2.252 116.782 114.554 -0.040 0.000 2.743 17 T HA 0.320 4.671 4.350 0.001 0.000 0.293 17 T C -0.605 174.055 174.700 -0.067 0.000 0.945 17 T CA -0.498 61.568 62.100 -0.055 0.000 1.030 17 T CB 0.254 69.089 68.868 -0.056 0.000 0.912 17 T HN 0.269 nan 8.240 nan 0.000 0.483 18 L N 4.024 125.192 121.223 -0.092 0.000 2.265 18 L HA 0.507 4.848 4.340 0.001 0.000 0.288 18 L C -0.156 176.620 176.870 -0.157 0.000 1.058 18 L CA 0.204 54.969 54.840 -0.124 0.000 0.809 18 L CB 0.873 42.836 42.059 -0.161 0.000 1.179 18 L HN 0.478 nan 8.230 nan 0.000 0.429 19 S N 5.841 121.466 115.700 -0.124 0.000 2.437 19 S HA 0.718 5.188 4.470 0.001 0.000 0.305 19 S C -0.756 173.776 174.600 -0.113 0.000 1.109 19 S CA -0.442 57.692 58.200 -0.110 0.000 1.099 19 S CB 1.219 64.388 63.200 -0.052 0.000 1.004 19 S HN 0.461 nan 8.310 nan 0.000 0.475 20 L N 2.866 123.993 121.223 -0.159 0.000 2.386 20 L HA 0.618 4.959 4.340 0.001 0.000 0.271 20 L C -0.046 176.856 176.870 0.053 0.000 0.993 20 L CA 0.061 54.793 54.840 -0.179 0.000 0.819 20 L CB 2.186 43.859 42.059 -0.642 0.000 1.294 20 L HN 0.593 nan 8.230 nan 0.000 0.414 21 T N 1.496 116.184 114.554 0.223 0.000 2.876 21 T HA 0.456 4.806 4.350 0.001 0.000 0.289 21 T C -1.346 173.547 174.700 0.322 0.000 1.014 21 T CA -0.401 61.846 62.100 0.246 0.000 0.986 21 T CB 1.506 70.463 68.868 0.148 0.000 1.021 21 T HN 0.657 nan 8.240 nan 0.000 0.458 22 c N 3.980 122.689 118.600 0.182 0.000 2.346 22 c HA 0.746 5.316 4.570 0.001 0.000 0.326 22 c C -0.203 173.823 174.090 -0.106 0.000 1.224 22 c CA -0.602 55.716 56.329 -0.018 0.000 1.408 22 c CB -0.775 41.563 42.510 -0.286 0.000 2.089 22 c HN 0.897 nan 8.230 nan 0.000 0.456 23 S N 5.819 121.441 115.700 -0.129 0.000 2.438 23 S HA 0.760 5.231 4.470 0.001 0.000 0.316 23 S C -0.542 173.936 174.600 -0.204 0.000 1.084 23 S CA -0.590 57.434 58.200 -0.292 0.000 1.107 23 S CB 0.487 63.550 63.200 -0.227 0.000 0.981 23 S HN 0.753 nan 8.310 nan 0.000 0.466 24 F N 0.176 120.035 119.950 -0.153 0.000 2.452 24 F HA 0.919 5.447 4.527 0.000 0.000 0.353 24 F C 0.458 176.169 175.800 -0.148 0.000 1.089 24 F CA -1.347 56.583 58.000 -0.118 0.000 1.080 24 F CB 0.540 39.474 39.000 -0.111 0.000 1.399 24 F HN 0.562 nan 8.300 nan 0.000 0.492 25 S N -1.365 114.440 115.700 0.176 0.000 2.548 25 S HA 0.524 4.995 4.470 0.001 0.000 0.278 25 S C -0.109 174.577 174.600 0.144 0.000 1.150 25 S CA -0.019 58.219 58.200 0.064 0.000 0.907 25 S CB 0.997 64.201 63.200 0.007 0.000 1.108 25 S HN 1.950 nan 8.310 nan 0.000 0.459 26 G N 2.324 111.193 108.800 0.114 0.000 2.255 26 G HA2 -0.032 3.929 3.960 0.001 0.000 0.196 26 G HA3 -0.032 3.929 3.960 0.001 0.000 0.196 26 G C -0.297 174.754 174.900 0.250 0.000 0.998 26 G CA 0.265 45.448 45.100 0.138 0.000 0.656 26 G HN 1.754 nan 8.290 nan 0.000 0.490 27 F N 0.366 120.334 119.950 0.029 0.000 2.645 27 F HA 0.884 5.410 4.527 -0.000 0.000 0.310 27 F C -0.490 175.370 175.800 0.099 0.000 1.102 27 F CA -1.339 56.670 58.000 0.016 0.000 0.952 27 F CB 1.468 40.428 39.000 -0.067 0.000 1.326 27 F HN 0.327 nan 8.300 nan 0.000 0.456 28 S N 2.454 118.181 115.700 0.044 0.000 2.475 28 S HA 0.476 4.947 4.470 0.001 0.000 0.298 28 S C 0.653 175.287 174.600 0.057 0.000 1.119 28 S CA -0.763 57.443 58.200 0.010 0.000 1.085 28 S CB 1.098 64.329 63.200 0.052 0.000 1.028 28 S HN 0.906 nan 8.310 nan 0.000 0.489 29 L N 3.782 125.042 121.223 0.062 0.000 2.083 29 L HA -0.081 4.259 4.340 0.001 0.000 0.209 29 L C 2.441 179.431 176.870 0.200 0.000 1.083 29 L CA 1.535 56.452 54.840 0.127 0.000 0.752 29 L CB -0.485 41.670 42.059 0.160 0.000 0.899 29 L HN 0.872 nan 8.230 nan 0.000 0.433 30 S N -2.229 113.577 115.700 0.175 0.000 2.595 30 S HA -0.062 4.409 4.470 0.001 0.000 0.235 30 S C 0.908 175.626 174.600 0.198 0.000 0.974 30 S CA 0.214 58.538 58.200 0.207 0.000 0.942 30 S CB -0.840 62.451 63.200 0.151 0.000 0.766 30 S HN 0.284 nan 8.310 nan 0.000 0.536 31 T N 2.813 117.442 114.554 0.124 0.000 2.851 31 T HA 0.196 4.547 4.350 0.001 0.000 0.298 31 T C -0.304 174.275 174.700 -0.202 0.000 0.977 31 T CA -0.403 61.714 62.100 0.029 0.000 1.126 31 T CB 0.044 68.933 68.868 0.035 0.000 0.916 31 T HN 0.331 nan 8.240 nan 0.000 0.529 32 Y N 2.277 122.291 120.300 -0.476 0.000 2.881 32 Y HA 0.188 4.739 4.550 0.001 0.000 0.335 32 Y C 1.512 176.767 175.900 -1.074 0.000 1.263 32 Y CA 1.795 59.242 58.100 -1.089 0.000 1.572 32 Y CB -0.130 38.011 38.460 -0.531 0.000 1.237 32 Y HN 0.997 nan 8.280 nan 0.000 0.568 33 G N 4.055 111.677 108.800 -1.963 0.000 2.176 33 G HA2 -0.253 3.707 3.960 0.001 0.000 0.253 33 G HA3 -0.253 3.707 3.960 0.001 0.000 0.253 33 G C -0.010 174.754 174.900 -0.226 0.000 0.979 33 G CA 0.010 44.651 45.100 -0.765 0.000 0.641 33 G HN 0.466 nan 8.290 nan 0.000 0.530 34 M N 0.934 120.464 119.600 -0.116 0.000 2.235 34 M HA 0.737 5.218 4.480 0.001 0.000 0.351 34 M C 0.417 176.892 176.300 0.291 0.000 1.178 34 M CA -0.057 55.324 55.300 0.136 0.000 1.143 34 M CB 1.113 33.824 32.600 0.185 0.000 1.530 34 M HN 0.156 nan 8.290 nan 0.000 0.461 35 S N 1.575 117.125 115.700 -0.250 0.000 2.558 35 S HA 0.538 5.009 4.470 0.001 0.000 0.277 35 S C -2.237 172.289 174.600 -0.123 0.000 1.143 35 S CA -0.745 57.463 58.200 0.012 0.000 0.865 35 S CB 0.978 64.361 63.200 0.305 0.000 1.102 35 S HN 0.630 nan 8.310 nan 0.000 0.454 36 W N 3.178 124.480 121.300 0.003 0.000 2.587 36 W HA 0.740 5.400 4.660 0.000 0.000 0.324 36 W C -0.454 176.098 176.519 0.055 0.000 1.040 36 W CA -0.391 56.966 57.345 0.020 0.000 1.222 36 W CB 1.053 30.520 29.460 0.012 0.000 1.381 36 W HN 0.386 nan 8.180 nan 0.000 0.483 37 I N 4.079 124.889 120.570 0.401 0.000 2.608 37 I HA 0.536 4.706 4.170 0.001 0.000 0.295 37 I C -0.226 176.138 176.117 0.412 0.000 1.049 37 I CA -1.477 60.049 61.300 0.377 0.000 1.063 37 I CB 2.145 40.342 38.000 0.328 0.000 1.248 37 I HN 0.415 nan 8.210 nan 0.000 0.424 38 R N 3.905 124.545 120.500 0.233 0.000 2.803 38 R HA 0.657 4.998 4.340 0.001 0.000 0.276 38 R C -1.096 175.252 176.300 0.081 0.000 0.978 38 R CA -0.961 55.129 56.100 -0.017 0.000 0.939 38 R CB 1.904 31.944 30.300 -0.433 0.000 1.179 38 R HN 0.560 nan 8.270 nan 0.000 0.472 39 Q N 2.611 122.443 119.800 0.054 0.000 2.490 39 Q HA 0.339 4.679 4.340 0.001 0.000 0.255 39 Q C -2.375 173.638 176.000 0.021 0.000 0.997 39 Q CA -2.319 53.541 55.803 0.096 0.000 0.709 39 Q CB 1.950 30.807 28.738 0.198 0.000 1.255 39 Q HN 0.471 nan 8.270 nan 0.000 0.486 40 P HA -0.081 nan 4.420 nan 0.000 0.267 40 P C -0.367 176.950 177.300 0.029 0.000 1.200 40 P CA 0.244 63.347 63.100 0.005 0.000 0.772 40 P CB 0.677 32.388 31.700 0.018 0.000 0.855 41 S N 1.274 116.994 115.700 0.035 0.000 3.448 41 S HA 0.082 4.553 4.470 0.001 0.000 0.408 41 S C 1.380 176.006 174.600 0.044 0.000 1.128 41 S CA 0.184 58.410 58.200 0.045 0.000 1.339 41 S CB -1.828 61.407 63.200 0.059 0.000 0.915 41 S HN 1.049 nan 8.310 nan 0.000 0.546 42 G N 1.738 110.562 108.800 0.041 0.000 2.155 42 G HA2 -0.286 3.675 3.960 0.001 0.000 0.257 42 G HA3 -0.286 3.675 3.960 0.001 0.000 0.257 42 G C 0.071 174.992 174.900 0.034 0.000 0.983 42 G CA 0.730 45.852 45.100 0.037 0.000 0.676 42 G HN 0.856 nan 8.290 nan 0.000 0.528 43 K N -0.369 120.053 120.400 0.037 0.000 2.209 43 K HA 0.706 5.027 4.320 0.001 0.000 0.252 43 K C 1.084 177.708 176.600 0.040 0.000 1.062 43 K CA 0.079 56.387 56.287 0.036 0.000 1.003 43 K CB 0.832 33.355 32.500 0.038 0.000 1.495 43 K HN 0.302 nan 8.250 nan 0.000 0.641 44 G N 0.397 109.224 108.800 0.045 0.000 2.557 44 G HA2 0.450 4.411 3.960 0.001 0.000 0.302 44 G HA3 0.450 4.411 3.960 0.001 0.000 0.302 44 G C -0.340 174.605 174.900 0.074 0.000 1.311 44 G CA -0.794 44.336 45.100 0.050 0.000 1.030 44 G HN 0.401 nan 8.290 nan 0.000 0.509 45 L N -0.475 120.801 121.223 0.088 0.000 2.472 45 L HA 0.459 4.799 4.340 0.001 0.000 0.260 45 L C 0.400 177.366 176.870 0.161 0.000 1.209 45 L CA -0.047 54.877 54.840 0.140 0.000 0.817 45 L CB 0.842 42.995 42.059 0.158 0.000 1.106 45 L HN 0.587 nan 8.230 nan 0.000 0.479 46 E N 1.001 121.322 120.200 0.203 0.000 2.404 46 E HA 0.077 4.428 4.350 0.001 0.000 0.298 46 E C -1.533 175.236 176.600 0.282 0.000 0.908 46 E CA -0.710 55.819 56.400 0.215 0.000 0.808 46 E CB 0.839 30.626 29.700 0.145 0.000 1.380 46 E HN 0.464 nan 8.360 nan 0.000 0.392 47 W N 6.234 127.630 121.300 0.160 0.000 2.293 47 W HA 0.014 4.674 4.660 0.000 0.000 0.342 47 W C -0.286 176.343 176.519 0.183 0.000 1.274 47 W CA 0.612 58.063 57.345 0.177 0.000 1.290 47 W CB 0.507 30.052 29.460 0.141 0.000 1.176 47 W HN 0.715 nan 8.180 nan 0.000 0.570 48 L N 3.604 124.516 121.223 -0.517 0.000 2.638 48 L HA 0.531 4.872 4.340 0.001 0.000 0.195 48 L C 0.806 177.188 176.870 -0.813 0.000 1.065 48 L CA 0.408 54.983 54.840 -0.443 0.000 0.859 48 L CB -0.585 41.440 42.059 -0.058 0.000 1.269 48 L HN 0.501 nan 8.230 nan 0.000 0.484 49 A N -1.359 120.989 122.820 -0.787 0.000 2.564 49 A HA 0.659 4.980 4.320 0.001 0.000 0.291 49 A C -1.966 175.585 177.584 -0.054 0.000 1.102 49 A CA -0.295 51.396 52.037 -0.576 0.000 0.660 49 A CB 1.406 20.237 19.000 -0.281 0.000 1.283 49 A HN 0.273 nan 8.150 nan 0.000 0.430 50 H N -0.808 118.231 119.070 -0.052 0.000 2.954 50 H HA 0.721 5.277 4.556 0.001 0.000 0.361 50 H C -1.876 173.367 175.328 -0.142 0.000 1.122 50 H CA -0.284 55.773 56.048 0.016 0.000 1.217 50 H CB 1.337 31.200 29.762 0.168 0.000 1.776 50 H HN 0.752 nan 8.280 nan 0.000 0.533 51 I N 5.726 125.973 120.570 -0.539 0.000 2.466 51 I HA 0.368 4.539 4.170 0.001 0.000 0.289 51 I C -1.333 174.572 176.117 -0.354 0.000 1.026 51 I CA -0.688 60.444 61.300 -0.280 0.000 1.078 51 I CB 0.526 38.482 38.000 -0.074 0.000 1.249 51 I HN 0.451 nan 8.210 nan 0.000 0.429 52 F N 5.896 125.803 119.950 -0.072 0.000 2.432 52 F HA 0.268 4.796 4.527 0.002 0.000 0.329 52 F C 0.815 176.584 175.800 -0.051 0.000 1.076 52 F CA -0.569 57.440 58.000 0.014 0.000 1.018 52 F CB 0.685 39.594 39.000 -0.153 0.000 1.201 52 F HN 0.699 nan 8.300 nan 0.000 0.489 53 W N 1.386 122.773 121.300 0.145 0.000 2.255 53 W HA -0.350 4.311 4.660 0.000 0.000 0.318 53 W C 1.269 177.820 176.519 0.053 0.000 1.277 53 W CA 1.987 59.374 57.345 0.070 0.000 1.286 53 W CB -0.891 28.583 29.460 0.025 0.000 1.132 53 W HN 0.540 nan 8.180 nan 0.000 0.504 54 D N -0.473 119.336 120.400 -0.986 0.000 2.328 54 D HA 0.173 4.813 4.640 0.001 0.000 0.226 54 D C 1.790 177.910 176.300 -0.300 0.000 1.066 54 D CA 0.654 54.274 54.000 -0.633 0.000 0.861 54 D CB -0.488 39.788 40.800 -0.873 0.000 0.912 54 D HN 0.580 nan 8.370 nan 0.000 0.521 55 G N 0.236 108.925 108.800 -0.186 0.000 2.141 55 G HA2 -0.250 3.711 3.960 0.001 0.000 0.242 55 G HA3 -0.250 3.711 3.960 0.001 0.000 0.242 55 G C -0.477 174.411 174.900 -0.020 0.000 0.982 55 G CA -0.139 44.929 45.100 -0.053 0.000 0.662 55 G HN 0.381 nan 8.290 nan 0.000 0.527 56 D N 1.473 121.859 120.400 -0.023 0.000 2.401 56 D HA 0.390 5.031 4.640 0.001 0.000 0.254 56 D C 0.656 177.099 176.300 0.238 0.000 1.192 56 D CA 0.415 54.463 54.000 0.080 0.000 0.885 56 D CB 0.628 41.429 40.800 0.002 0.000 1.147 56 D HN 0.195 nan 8.370 nan 0.000 0.478 57 K N 3.705 124.181 120.400 0.126 0.000 2.159 57 K HA 0.502 4.823 4.320 0.001 0.000 0.266 57 K C 0.155 176.741 176.600 -0.024 0.000 0.975 57 K CA -0.758 55.533 56.287 0.005 0.000 0.865 57 K CB 1.922 34.416 32.500 -0.010 0.000 1.087 57 K HN 0.269 nan 8.250 nan 0.000 0.446 58 R N 2.419 122.847 120.500 -0.120 0.000 2.686 58 R HA 0.478 4.819 4.340 0.001 0.000 0.286 58 R C -0.761 175.399 176.300 -0.235 0.000 0.969 58 R CA -0.843 55.284 56.100 0.045 0.000 0.898 58 R CB 1.076 31.624 30.300 0.414 0.000 1.183 58 R HN 0.538 nan 8.270 nan 0.000 0.456 59 Y N -0.186 120.233 120.300 0.197 0.000 2.576 59 Y HA 0.267 4.818 4.550 0.001 0.000 0.346 59 Y C 0.462 176.352 175.900 -0.017 0.000 1.018 59 Y CA -1.073 56.988 58.100 -0.064 0.000 1.050 59 Y CB 1.616 40.066 38.460 -0.017 0.000 1.280 59 Y HN 0.447 nan 8.280 nan 0.000 0.474 60 N N 2.974 121.662 118.700 -0.021 0.000 2.442 60 N HA 0.146 4.887 4.740 0.001 0.000 0.265 60 N C -2.146 173.458 175.510 0.156 0.000 1.138 60 N CA -1.749 51.385 53.050 0.140 0.000 0.956 60 N CB 1.407 39.917 38.487 0.039 0.000 1.067 60 N HN 0.310 nan 8.380 nan 0.000 0.474 61 P HA -0.107 nan 4.420 nan 0.000 0.216 61 P C 1.056 178.404 177.300 0.080 0.000 1.150 61 P CA 1.293 64.465 63.100 0.120 0.000 0.837 61 P CB 0.240 32.010 31.700 0.116 0.000 0.786 62 S N -0.538 115.210 115.700 0.080 0.000 2.374 62 S HA -0.159 4.312 4.470 0.001 0.000 0.227 62 S C 1.878 176.499 174.600 0.034 0.000 1.037 62 S CA 1.305 59.538 58.200 0.055 0.000 1.024 62 S CB -1.236 62.000 63.200 0.060 0.000 0.861 62 S HN 0.128 nan 8.310 nan 0.000 0.456 63 L N 1.710 122.953 121.223 0.034 0.000 2.221 63 L HA 0.023 4.363 4.340 0.001 0.000 0.202 63 L C 2.345 179.195 176.870 -0.033 0.000 1.074 63 L CA 0.715 55.559 54.840 0.007 0.000 0.795 63 L CB -0.449 41.618 42.059 0.013 0.000 0.960 63 L HN 0.327 nan 8.230 nan 0.000 0.458 64 K N -0.041 120.336 120.400 -0.039 0.000 2.250 64 K HA -0.361 3.960 4.320 0.001 0.000 0.217 64 K C 1.845 178.299 176.600 -0.243 0.000 1.010 64 K CA 2.427 58.610 56.287 -0.173 0.000 0.937 64 K CB -1.346 31.095 32.500 -0.099 0.000 0.892 64 K HN 0.145 nan 8.250 nan 0.000 0.481 65 S N 0.926 116.543 115.700 -0.138 0.000 2.400 65 S HA -0.106 4.364 4.470 0.001 0.000 0.232 65 S C 1.627 176.155 174.600 -0.119 0.000 1.025 65 S CA 1.650 59.779 58.200 -0.120 0.000 0.993 65 S CB -0.237 62.921 63.200 -0.070 0.000 0.808 65 S HN 0.397 nan 8.310 nan 0.000 0.478 66 R N 0.011 120.449 120.500 -0.103 0.000 2.335 66 R HA 0.353 4.694 4.340 0.001 0.000 0.223 66 R C -0.714 175.521 176.300 -0.108 0.000 0.940 66 R CA 0.046 56.094 56.100 -0.086 0.000 1.086 66 R CB 0.023 30.291 30.300 -0.053 0.000 1.073 66 R HN 0.175 nan 8.270 nan 0.000 0.504 67 L N 0.738 121.861 121.223 -0.167 0.000 2.464 67 L HA 0.381 4.722 4.340 0.001 0.000 0.266 67 L C -1.494 175.248 176.870 -0.213 0.000 0.965 67 L CA -0.547 54.202 54.840 -0.153 0.000 0.833 67 L CB 1.876 43.875 42.059 -0.099 0.000 1.296 67 L HN -0.215 nan 8.230 nan 0.000 0.405 68 K N 6.043 126.420 120.400 -0.038 0.000 2.545 68 K HA 0.499 4.819 4.320 0.001 0.000 0.252 68 K C -1.112 175.604 176.600 0.194 0.000 0.948 68 K CA -0.326 56.003 56.287 0.070 0.000 0.827 68 K CB 2.560 35.060 32.500 0.001 0.000 1.128 68 K HN 0.609 nan 8.250 nan 0.000 0.429 69 I N 1.519 122.295 120.570 0.343 0.000 2.676 69 I HA 0.415 4.585 4.170 0.001 0.000 0.309 69 I C -0.205 176.023 176.117 0.184 0.000 0.990 69 I CA -0.008 61.400 61.300 0.179 0.000 1.168 69 I CB 1.399 39.445 38.000 0.076 0.000 1.343 69 I HN 0.843 nan 8.210 nan 0.000 0.482 70 S N 4.882 120.713 115.700 0.218 0.000 2.636 70 S HA 0.555 5.025 4.470 0.001 0.000 0.268 70 S C -1.410 173.387 174.600 0.328 0.000 1.159 70 S CA -1.030 57.315 58.200 0.241 0.000 0.815 70 S CB 1.888 65.218 63.200 0.218 0.000 1.130 70 S HN 0.769 nan 8.310 nan 0.000 0.471 71 K N -0.429 120.152 120.400 0.301 0.000 2.480 71 K HA 0.736 5.057 4.320 0.001 0.000 0.258 71 K C -1.931 174.873 176.600 0.338 0.000 0.990 71 K CA -0.824 55.643 56.287 0.300 0.000 0.857 71 K CB 1.918 34.531 32.500 0.188 0.000 1.384 71 K HN 0.434 nan 8.250 nan 0.000 0.446 72 D N 1.100 121.684 120.400 0.306 0.000 2.468 72 D HA 0.191 4.832 4.640 0.001 0.000 0.272 72 D C 0.025 176.396 176.300 0.118 0.000 1.221 72 D CA -0.221 53.930 54.000 0.252 0.000 0.860 72 D CB 1.435 42.477 40.800 0.402 0.000 1.190 72 D HN 0.605 nan 8.370 nan 0.000 0.509 73 T N -0.212 114.414 114.554 0.120 0.000 2.595 73 T HA -0.186 4.164 4.350 0.001 0.000 0.264 73 T C 2.085 176.815 174.700 0.051 0.000 1.058 73 T CA 2.248 64.411 62.100 0.105 0.000 1.166 73 T CB 0.026 68.961 68.868 0.113 0.000 0.863 73 T HN 0.459 nan 8.240 nan 0.000 0.415 74 S N 3.164 118.887 115.700 0.038 0.000 2.380 74 S HA -0.207 4.264 4.470 0.001 0.000 0.229 74 S C 1.471 176.054 174.600 -0.028 0.000 1.043 74 S CA 1.608 59.815 58.200 0.011 0.000 1.038 74 S CB -0.676 62.534 63.200 0.017 0.000 0.872 74 S HN 0.731 nan 8.310 nan 0.000 0.456 75 N N 1.396 120.071 118.700 -0.042 0.000 2.320 75 N HA 0.121 4.862 4.740 0.001 0.000 0.237 75 N C -0.919 174.461 175.510 -0.216 0.000 1.129 75 N CA -0.106 52.889 53.050 -0.092 0.000 0.854 75 N CB -1.552 36.910 38.487 -0.042 0.000 1.083 75 N HN 0.529 nan 8.380 nan 0.000 0.504 76 N N 0.478 118.994 118.700 -0.306 0.000 2.650 76 N HA -0.241 4.499 4.740 0.001 0.000 0.272 76 N C -1.308 173.486 175.510 -1.194 0.000 1.058 76 N CA 0.753 53.332 53.050 -0.785 0.000 0.765 76 N CB -0.728 37.255 38.487 -0.839 0.000 0.902 76 N HN 0.607 nan 8.380 nan 0.000 0.551 77 Q N -0.724 118.675 119.800 -0.669 0.000 2.391 77 Q HA 0.663 5.004 4.340 0.001 0.000 0.279 77 Q C -1.109 174.676 176.000 -0.358 0.000 1.028 77 Q CA -1.004 54.465 55.803 -0.557 0.000 0.836 77 Q CB 2.704 31.099 28.738 -0.572 0.000 1.414 77 Q HN 0.188 nan 8.270 nan 0.000 0.397 78 V N -1.590 118.080 119.914 -0.406 0.000 2.914 78 V HA 0.818 4.939 4.120 0.001 0.000 0.314 78 V C -1.401 174.450 176.094 -0.406 0.000 1.084 78 V CA -0.703 61.452 62.300 -0.241 0.000 0.963 78 V CB 1.563 33.464 31.823 0.129 0.000 1.025 78 V HN 0.628 nan 8.190 nan 0.000 0.432 79 F N 3.337 123.443 119.950 0.260 0.000 2.529 79 F HA 0.777 5.304 4.527 0.001 0.000 0.320 79 F C -0.526 175.257 175.800 -0.029 0.000 1.118 79 F CA -0.769 57.314 58.000 0.138 0.000 0.915 79 F CB 1.995 41.025 39.000 0.051 0.000 1.161 79 F HN 0.480 nan 8.300 nan 0.000 0.445 80 L N 4.029 125.148 121.223 -0.174 0.000 2.307 80 L HA 0.585 4.925 4.340 0.001 0.000 0.284 80 L C -0.671 176.022 176.870 -0.294 0.000 1.023 80 L CA -0.661 53.886 54.840 -0.488 0.000 0.810 80 L CB 1.345 42.647 42.059 -1.262 0.000 1.231 80 L HN 0.679 nan 8.230 nan 0.000 0.423 81 K N 3.576 123.868 120.400 -0.181 0.000 2.316 81 K HA 0.874 5.194 4.320 0.001 0.000 0.251 81 K C -2.005 174.508 176.600 -0.145 0.000 0.934 81 K CA -0.617 55.583 56.287 -0.145 0.000 0.802 81 K CB 1.857 34.308 32.500 -0.082 0.000 1.171 81 K HN 0.432 nan 8.250 nan 0.000 0.426 82 V N 2.853 122.758 119.914 -0.015 0.000 2.915 82 V HA 0.241 4.361 4.120 0.001 0.000 0.282 82 V C -1.746 174.353 176.094 0.007 0.000 1.445 82 V CA -0.822 61.478 62.300 0.001 0.000 0.953 82 V CB 2.106 33.926 31.823 -0.006 0.000 1.140 82 V HN 1.002 nan 8.190 nan 0.000 0.440 83 D N 1.223 121.634 120.400 0.019 0.000 2.592 83 D HA 0.445 5.085 4.640 0.001 0.000 0.263 83 D C 1.303 177.620 176.300 0.029 0.000 1.132 83 D CA 0.488 54.498 54.000 0.015 0.000 0.996 83 D CB 2.566 43.371 40.800 0.010 0.000 1.442 83 D HN 0.670 nan 8.370 nan 0.000 0.486 84 T N -0.963 113.604 114.554 0.022 0.000 2.760 84 T HA -0.232 4.118 4.350 0.001 0.000 0.269 84 T C 1.765 176.496 174.700 0.052 0.000 1.047 84 T CA 1.882 64.003 62.100 0.035 0.000 1.139 84 T CB -0.472 68.408 68.868 0.019 0.000 0.855 84 T HN 0.378 nan 8.240 nan 0.000 0.471 85 A N 2.080 124.927 122.820 0.045 0.000 2.076 85 A HA -0.105 4.215 4.320 0.001 0.000 0.220 85 A C 2.051 179.676 177.584 0.068 0.000 1.160 85 A CA 1.620 53.688 52.037 0.051 0.000 0.653 85 A CB -0.628 18.397 19.000 0.042 0.000 0.801 85 A HN 0.627 nan 8.150 nan 0.000 0.455 86 D N -0.023 120.431 120.400 0.091 0.000 2.363 86 D HA -0.014 4.627 4.640 0.001 0.000 0.226 86 D C 0.032 176.443 176.300 0.185 0.000 1.020 86 D CA 0.523 54.613 54.000 0.150 0.000 0.892 86 D CB -0.385 40.512 40.800 0.162 0.000 0.900 86 D HN 0.231 nan 8.370 nan 0.000 0.531 87 T N 1.727 116.361 114.554 0.133 0.000 2.736 87 T HA 0.340 4.690 4.350 0.001 0.000 0.275 87 T C 0.206 174.952 174.700 0.078 0.000 0.962 87 T CA 0.084 62.264 62.100 0.134 0.000 1.214 87 T CB 0.261 69.204 68.868 0.125 0.000 0.904 87 T HN 0.132 nan 8.240 nan 0.000 0.529 88 A N 3.249 126.108 122.820 0.063 0.000 2.599 88 A HA 0.595 4.915 4.320 0.001 0.000 0.294 88 A C -0.096 177.420 177.584 -0.114 0.000 1.055 88 A CA -1.014 50.964 52.037 -0.098 0.000 0.683 88 A CB 1.054 19.847 19.000 -0.345 0.000 1.278 88 A HN 0.453 nan 8.150 nan 0.000 0.412 89 T N 2.606 117.097 114.554 -0.105 0.000 2.863 89 T HA 0.416 4.766 4.350 0.001 0.000 0.299 89 T C -0.693 173.868 174.700 -0.231 0.000 0.973 89 T CA 0.739 62.778 62.100 -0.102 0.000 0.994 89 T CB -0.985 67.841 68.868 -0.071 0.000 0.961 89 T HN 0.323 nan 8.240 nan 0.000 0.552 90 Y N 2.411 122.673 120.300 -0.065 0.000 2.359 90 Y HA 0.359 4.909 4.550 -0.000 0.000 0.330 90 Y C 0.164 176.003 175.900 -0.101 0.000 1.143 90 Y CA -0.570 57.569 58.100 0.066 0.000 1.318 90 Y CB 0.455 39.048 38.460 0.221 0.000 1.234 90 Y HN 0.520 nan 8.280 nan 0.000 0.522 91 Y N 1.372 121.925 120.300 0.421 0.000 2.468 91 Y HA 0.542 5.092 4.550 -0.000 0.000 0.342 91 Y C 0.062 175.885 175.900 -0.128 0.000 1.021 91 Y CA -1.362 56.857 58.100 0.198 0.000 1.079 91 Y CB 1.375 39.990 38.460 0.258 0.000 1.226 91 Y HN 0.732 nan 8.280 nan 0.000 0.460 92 c N 0.590 118.994 118.600 -0.327 0.000 2.470 92 c HA 0.993 5.564 4.570 0.001 0.000 0.341 92 c C -0.663 173.129 174.090 -0.497 0.000 1.190 92 c CA -1.064 54.839 56.329 -0.711 0.000 1.904 92 c CB 0.764 42.614 42.510 -1.100 0.000 2.354 92 c HN 0.587 nan 8.230 nan 0.000 0.509 93 V N 2.327 121.853 119.914 -0.647 0.000 2.733 93 V HA 0.406 4.526 4.120 0.001 0.000 0.306 93 V C -0.185 175.554 176.094 -0.592 0.000 1.084 93 V CA -0.217 61.576 62.300 -0.845 0.000 0.905 93 V CB 1.341 32.205 31.823 -1.598 0.000 1.010 93 V HN 1.079 nan 8.190 nan 0.000 0.424 94 Q N 1.968 121.481 119.800 -0.479 0.000 2.524 94 Q HA 0.176 4.517 4.340 0.001 0.000 0.246 94 Q C 0.198 176.037 176.000 -0.269 0.000 1.063 94 Q CA -0.096 55.416 55.803 -0.484 0.000 0.945 94 Q CB 0.879 29.229 28.738 -0.647 0.000 1.292 94 Q HN 0.816 nan 8.270 nan 0.000 0.518 95 E N -0.209 119.903 120.200 -0.145 0.000 2.384 95 E HA 0.194 4.544 4.350 0.001 0.000 0.266 95 E C 0.331 176.942 176.600 0.018 0.000 1.012 95 E CA 1.131 57.575 56.400 0.072 0.000 0.901 95 E CB 0.119 29.890 29.700 0.118 0.000 0.967 95 E HN 0.790 nan 8.360 nan 0.000 0.435 96 G N 2.787 111.641 108.800 0.090 0.000 2.339 96 G HA2 -0.288 3.672 3.960 0.001 0.000 0.209 96 G HA3 -0.288 3.672 3.960 0.001 0.000 0.209 96 G C -0.389 174.593 174.900 0.136 0.000 1.015 96 G CA -0.260 44.867 45.100 0.045 0.000 0.635 96 G HN 0.632 nan 8.290 nan 0.000 0.499 102 Y N 1.564 121.896 120.300 0.054 0.000 2.404 102 Y HA 0.360 4.910 4.550 -0.000 0.000 0.344 102 Y C -0.708 175.186 175.900 -0.010 0.000 0.970 102 Y CA -0.497 57.626 58.100 0.039 0.000 1.180 102 Y CB 0.359 38.783 38.460 -0.059 0.000 1.138 102 Y HN -0.013 nan 8.280 nan 0.000 0.510 103 W N 1.754 123.056 121.300 0.003 0.000 2.520 103 W HA 0.641 5.301 4.660 0.000 0.000 0.323 103 W C 0.486 177.031 176.519 0.043 0.000 1.062 103 W CA -1.058 56.259 57.345 -0.045 0.000 1.215 103 W CB 1.710 31.110 29.460 -0.100 0.000 1.340 103 W HN 0.660 nan 8.180 nan 0.000 0.516 104 G N 1.186 110.140 108.800 0.256 0.000 2.476 104 G HA2 0.217 4.177 3.960 0.001 0.000 0.269 104 G HA3 0.217 4.177 3.960 0.001 0.000 0.269 104 G C 0.549 175.637 174.900 0.314 0.000 1.195 104 G CA -0.594 44.628 45.100 0.203 0.000 0.843 104 G HN 0.678 nan 8.290 nan 0.000 0.545 105 Q N 0.745 120.673 119.800 0.212 0.000 2.585 105 Q HA 0.171 4.512 4.340 0.001 0.000 0.219 105 Q C 1.137 177.211 176.000 0.124 0.000 0.984 105 Q CA 0.374 56.296 55.803 0.198 0.000 0.915 105 Q CB -0.497 28.307 28.738 0.111 0.000 0.967 105 Q HN 1.338 nan 8.270 nan 0.000 0.530 106 G N 0.074 108.853 108.800 -0.036 0.000 2.757 106 G HA2 -0.162 3.798 3.960 0.001 0.000 0.686 106 G HA3 -0.162 3.798 3.960 0.001 0.000 0.686 106 G C -0.508 174.299 174.900 -0.155 0.000 1.452 106 G CA -0.273 44.556 45.100 -0.451 0.000 0.922 106 G HN 0.343 nan 8.290 nan 0.000 0.588 107 T N 0.307 114.813 114.554 -0.080 0.000 2.912 107 T HA 0.698 5.049 4.350 0.001 0.000 0.299 107 T C 0.076 174.830 174.700 0.090 0.000 1.052 107 T CA -0.242 61.879 62.100 0.036 0.000 0.996 107 T CB 1.903 70.830 68.868 0.099 0.000 1.070 107 T HN 1.045 nan 8.240 nan 0.000 0.465 108 S N 1.543 117.287 115.700 0.073 0.000 2.548 108 S HA 0.507 4.977 4.470 0.001 0.000 0.277 108 S C -0.070 174.612 174.600 0.138 0.000 1.315 108 S CA -0.742 57.520 58.200 0.104 0.000 1.050 108 S CB 0.701 63.938 63.200 0.061 0.000 0.918 108 S HN 0.567 nan 8.310 nan 0.000 0.497 109 V N 3.434 123.471 119.914 0.205 0.000 2.487 109 V HA 0.500 4.621 4.120 0.001 0.000 0.298 109 V C -0.199 176.001 176.094 0.178 0.000 1.028 109 V CA -0.500 61.913 62.300 0.188 0.000 0.860 109 V CB 2.130 34.114 31.823 0.268 0.000 0.991 109 V HN 0.962 nan 8.190 nan 0.000 0.427 110 T N 4.302 118.947 114.554 0.152 0.000 2.812 110 T HA 0.583 4.934 4.350 0.001 0.000 0.282 110 T C -0.570 174.239 174.700 0.182 0.000 0.990 110 T CA -0.502 61.707 62.100 0.182 0.000 0.960 110 T CB 1.556 70.551 68.868 0.212 0.000 0.948 110 T HN 0.693 nan 8.240 nan 0.000 0.438 111 V N 0.642 120.652 119.914 0.160 0.000 2.443 111 V HA 0.940 5.061 4.120 0.001 0.000 0.293 111 V C -0.356 175.784 176.094 0.076 0.000 1.021 111 V CA -0.473 61.894 62.300 0.111 0.000 0.848 111 V CB 1.376 33.243 31.823 0.074 0.000 0.998 111 V HN 0.792 nan 8.190 nan 0.000 0.424 112 S N 2.827 118.555 115.700 0.046 0.000 2.588 112 S HA 0.653 5.123 4.470 0.001 0.000 0.275 112 S C 0.595 175.115 174.600 -0.134 0.000 1.130 112 S CA -0.018 58.133 58.200 -0.082 0.000 0.855 112 S CB 2.522 65.591 63.200 -0.218 0.000 1.116 112 S HN 0.877 nan 8.310 nan 0.000 0.472 113 S N 1.361 116.950 115.700 -0.186 0.000 2.556 113 S HA 0.343 4.813 4.470 0.001 0.000 0.216 113 S C 0.444 174.910 174.600 -0.222 0.000 0.970 113 S CA -0.044 58.062 58.200 -0.156 0.000 0.912 113 S CB 0.252 63.384 63.200 -0.113 0.000 0.790 113 S HN 0.839 nan 8.310 nan 0.000 0.504 114 A N 2.414 124.980 122.820 -0.423 0.000 2.404 114 A HA 0.382 4.702 4.320 0.001 0.000 0.273 114 A C 0.344 177.705 177.584 -0.372 0.000 1.144 114 A CA -0.175 51.547 52.037 -0.524 0.000 0.806 114 A CB 0.253 18.673 19.000 -0.966 0.000 1.080 114 A HN 0.009 nan 8.150 nan 0.000 0.509 115 K N 1.839 122.158 120.400 -0.135 0.000 2.249 115 K HA 0.145 4.466 4.320 0.001 0.000 0.280 115 K C 0.645 177.329 176.600 0.140 0.000 1.033 115 K CA 0.125 56.425 56.287 0.022 0.000 0.946 115 K CB 1.090 33.601 32.500 0.019 0.000 1.005 115 K HN 0.835 nan 8.250 nan 0.000 0.469 116 T N 2.548 117.260 114.554 0.264 0.000 2.542 116 T HA -0.068 4.282 4.350 0.001 0.000 0.246 116 T C -0.289 174.568 174.700 0.261 0.000 1.052 116 T CA 0.628 62.929 62.100 0.336 0.000 1.251 116 T CB -0.483 68.516 68.868 0.218 0.000 1.031 116 T HN 0.415 nan 8.240 nan 0.000 0.498 117 T N 5.424 120.179 114.554 0.334 0.000 2.824 117 T HA 0.680 5.031 4.350 0.001 0.000 0.280 117 T C 0.248 175.134 174.700 0.309 0.000 0.995 117 T CA -0.421 61.831 62.100 0.253 0.000 1.009 117 T CB 1.493 70.480 68.868 0.199 0.000 0.955 117 T HN 0.929 nan 8.240 nan 0.000 0.452 118 A N 4.780 127.736 122.820 0.227 0.000 2.316 118 A HA 0.748 5.069 4.320 0.001 0.000 0.284 118 A C -2.213 175.424 177.584 0.089 0.000 1.115 118 A CA -1.460 50.712 52.037 0.225 0.000 0.812 118 A CB -0.013 19.074 19.000 0.145 0.000 1.064 118 A HN 0.569 nan 8.150 nan 0.000 0.489 119 P HA 0.349 nan 4.420 nan 0.000 0.281 119 P C -0.757 176.482 177.300 -0.101 0.000 1.264 119 P CA -0.467 62.604 63.100 -0.048 0.000 0.824 119 P CB 1.231 32.815 31.700 -0.193 0.000 1.092 120 S N 0.120 115.731 115.700 -0.148 0.000 2.422 120 S HA 0.285 4.755 4.470 0.001 0.000 0.308 120 S C 0.087 174.354 174.600 -0.556 0.000 1.097 120 S CA -0.624 57.348 58.200 -0.379 0.000 1.099 120 S CB 0.277 63.209 63.200 -0.447 0.000 0.976 120 S HN 0.184 nan 8.310 nan 0.000 0.471 121 V N 5.302 124.933 119.914 -0.472 0.000 2.322 121 V HA 0.255 4.376 4.120 0.001 0.000 0.258 121 V C -0.991 174.903 176.094 -0.333 0.000 1.074 121 V CA -0.491 61.604 62.300 -0.341 0.000 0.909 121 V CB -1.055 30.638 31.823 -0.217 0.000 1.090 121 V HN 0.708 nan 8.190 nan 0.000 0.486 122 Y N 6.464 126.765 120.300 0.002 0.000 2.342 122 Y HA 0.544 5.095 4.550 0.002 0.000 0.334 122 Y C -1.906 174.006 175.900 0.021 0.000 1.067 122 Y CA -3.174 54.934 58.100 0.015 0.000 1.128 122 Y CB 1.422 39.897 38.460 0.024 0.000 1.200 122 Y HN 0.384 nan 8.280 nan 0.000 0.464 123 P HA 0.340 nan 4.420 nan 0.000 0.288 123 P C -1.164 176.216 177.300 0.134 0.000 1.267 123 P CA -0.292 62.890 63.100 0.137 0.000 0.815 123 P CB 1.718 33.492 31.700 0.124 0.000 0.989 124 L N 2.211 123.508 121.223 0.125 0.000 2.333 124 L HA 0.798 5.138 4.340 0.001 0.000 0.280 124 L C 0.138 177.021 176.870 0.022 0.000 1.004 124 L CA -0.628 54.261 54.840 0.083 0.000 0.820 124 L CB 1.890 44.004 42.059 0.091 0.000 1.247 124 L HN 0.486 nan 8.230 nan 0.000 0.416 125 A N 3.990 126.813 122.820 0.005 0.000 2.594 125 A HA 0.913 5.234 4.320 0.001 0.000 0.291 125 A C -2.774 174.800 177.584 -0.016 0.000 1.105 125 A CA -1.340 50.665 52.037 -0.054 0.000 0.694 125 A CB 1.304 20.313 19.000 0.016 0.000 1.291 125 A HN 0.463 nan 8.150 nan 0.000 0.410 126 P HA 0.214 nan 4.420 nan 0.000 0.269 126 P C 0.160 177.489 177.300 0.049 0.000 1.217 126 P CA -0.232 62.878 63.100 0.016 0.000 0.783 126 P CB 0.361 32.083 31.700 0.037 0.000 0.898 127 V N 0.967 120.903 119.914 0.035 0.000 2.588 127 V HA -0.052 4.068 4.120 0.001 0.000 0.329 127 V C 0.569 176.691 176.094 0.046 0.000 1.688 127 V CA 0.122 62.444 62.300 0.036 0.000 1.686 127 V CB -2.130 29.707 31.823 0.023 0.000 1.383 127 V HN 0.911 nan 8.190 nan 0.000 0.492 128 C N -0.896 118.444 119.300 0.068 0.000 4.235 128 C HA 0.013 4.474 4.460 0.001 0.000 0.301 128 C C 0.993 176.021 174.990 0.063 0.000 1.409 128 C CA -0.152 58.910 59.018 0.073 0.000 2.024 128 C CB -2.870 24.903 27.740 0.054 0.000 1.286 128 C HN 1.178 nan 8.230 nan 0.000 0.746 129 G N -0.951 107.889 108.800 0.068 0.000 2.634 129 G HA2 0.683 4.643 3.960 0.001 0.000 0.309 129 G HA3 0.683 4.643 3.960 0.001 0.000 0.309 129 G C -1.550 173.384 174.900 0.057 0.000 1.299 129 G CA 0.344 45.477 45.100 0.055 0.000 0.798 129 G HN 0.670 nan 8.290 nan 0.000 0.490 134 T N -0.395 114.163 114.554 0.007 0.000 3.978 134 T HA 0.115 4.466 4.350 0.001 0.000 0.338 134 T C 1.773 176.474 174.700 0.002 0.000 0.775 134 T CA 2.265 64.368 62.100 0.005 0.000 1.866 134 T CB -2.336 66.534 68.868 0.003 0.000 1.932 134 T HN 2.432 nan 8.240 nan 0.000 0.801 135 G N -0.025 108.778 108.800 0.005 0.000 2.250 135 G HA2 0.351 4.311 3.960 0.001 0.000 0.252 135 G HA3 0.351 4.311 3.960 0.001 0.000 0.252 135 G C 0.471 175.376 174.900 0.009 0.000 1.325 135 G CA 0.482 45.585 45.100 0.005 0.000 1.091 135 G HN 1.581 nan 8.290 nan 0.000 0.476 136 S N -1.012 114.692 115.700 0.007 0.000 2.506 136 S HA 0.343 4.813 4.470 0.001 0.000 0.230 136 S C 1.369 175.976 174.600 0.011 0.000 1.066 136 S CA 1.321 59.529 58.200 0.012 0.000 0.940 136 S CB -0.404 62.801 63.200 0.009 0.000 0.818 136 S HN 2.037 nan 8.310 nan 0.000 0.518 137 S N 1.755 117.452 115.700 -0.005 0.000 2.562 137 S HA 0.531 5.002 4.470 0.001 0.000 0.281 137 S C -0.435 174.151 174.600 -0.023 0.000 1.333 137 S CA -0.633 57.554 58.200 -0.021 0.000 1.052 137 S CB 1.287 64.463 63.200 -0.040 0.000 0.884 137 S HN 0.471 nan 8.310 nan 0.000 0.506 138 V N 2.775 122.666 119.914 -0.039 0.000 2.487 138 V HA 0.516 4.637 4.120 0.001 0.000 0.298 138 V C -0.392 175.618 176.094 -0.140 0.000 1.028 138 V CA -0.347 61.916 62.300 -0.061 0.000 0.860 138 V CB 1.939 33.758 31.823 -0.007 0.000 0.991 138 V HN 1.088 nan 8.190 nan 0.000 0.427 139 T N 8.402 122.874 114.554 -0.136 0.000 2.799 139 T HA 0.644 4.995 4.350 0.001 0.000 0.286 139 T C -0.353 174.222 174.700 -0.210 0.000 0.973 139 T CA -0.173 61.824 62.100 -0.171 0.000 1.035 139 T CB 0.905 69.714 68.868 -0.098 0.000 0.932 139 T HN 0.516 nan 8.240 nan 0.000 0.469 140 L N 1.719 122.772 121.223 -0.283 0.000 2.301 140 L HA 0.931 5.272 4.340 0.001 0.000 0.264 140 L C 0.599 177.398 176.870 -0.119 0.000 1.016 140 L CA -0.979 53.689 54.840 -0.286 0.000 0.821 140 L CB 2.182 43.955 42.059 -0.477 0.000 1.346 140 L HN 0.804 nan 8.230 nan 0.000 0.429 141 G N -0.751 108.098 108.800 0.081 0.000 2.708 141 G HA2 0.549 4.510 3.960 0.001 0.000 0.289 141 G HA3 0.549 4.510 3.960 0.001 0.000 0.289 141 G C -2.242 172.900 174.900 0.403 0.000 1.416 141 G CA -0.379 44.896 45.100 0.290 0.000 0.829 141 G HN 0.602 nan 8.290 nan 0.000 0.480 142 c N 1.250 120.062 118.600 0.354 0.000 2.505 142 c HA 0.619 5.190 4.570 0.001 0.000 0.342 142 c C -0.492 173.668 174.090 0.116 0.000 1.121 142 c CA -0.749 55.662 56.329 0.136 0.000 1.306 142 c CB 0.012 42.442 42.510 -0.135 0.000 1.897 142 c HN 0.728 nan 8.230 nan 0.000 0.446 143 L N 7.611 128.907 121.223 0.123 0.000 2.272 143 L HA 0.502 4.843 4.340 0.001 0.000 0.284 143 L C -0.585 176.347 176.870 0.104 0.000 1.045 143 L CA 0.053 54.980 54.840 0.146 0.000 0.842 143 L CB 1.022 43.199 42.059 0.197 0.000 1.224 143 L HN 0.514 nan 8.230 nan 0.000 0.430 144 V N 6.148 126.104 119.914 0.071 0.000 2.356 144 V HA 0.192 4.313 4.120 0.001 0.000 0.258 144 V C 0.418 176.591 176.094 0.132 0.000 1.065 144 V CA -0.301 62.011 62.300 0.021 0.000 0.935 144 V CB 0.936 32.733 31.823 -0.043 0.000 1.061 144 V HN 0.677 nan 8.190 nan 0.000 0.484 145 K N 3.717 124.183 120.400 0.109 0.000 2.156 145 K HA 0.676 4.996 4.320 0.001 0.000 0.254 145 K C 0.694 177.394 176.600 0.166 0.000 0.950 145 K CA 0.209 56.598 56.287 0.169 0.000 0.849 145 K CB 1.577 34.205 32.500 0.212 0.000 1.100 145 K HN 0.774 nan 8.250 nan 0.000 0.434 146 G N 2.452 111.343 108.800 0.151 0.000 2.204 146 G HA2 -0.244 3.717 3.960 0.001 0.000 0.244 146 G HA3 -0.244 3.717 3.960 0.001 0.000 0.244 146 G C -0.879 174.123 174.900 0.169 0.000 1.062 146 G CA 0.675 45.842 45.100 0.113 0.000 0.798 146 G HN 0.688 nan 8.290 nan 0.000 0.496 147 Y N -1.965 118.376 120.300 0.067 0.000 2.549 147 Y HA 0.883 5.434 4.550 0.002 0.000 0.339 147 Y C -0.621 175.463 175.900 0.306 0.000 1.053 147 Y CA -3.415 54.724 58.100 0.066 0.000 1.105 147 Y CB 1.507 39.825 38.460 -0.238 0.000 1.258 147 Y HN 0.338 nan 8.280 nan 0.000 0.478 148 F N 3.034 123.170 119.950 0.310 0.000 2.615 148 F HA 0.698 5.227 4.527 0.004 0.000 0.312 148 F C -2.952 173.114 175.800 0.444 0.000 1.119 148 F CA -2.379 55.815 58.000 0.324 0.000 0.979 148 F CB 2.459 41.542 39.000 0.138 0.000 1.266 148 F HN 0.391 nan 8.300 nan 0.000 0.444 149 P HA 0.267 nan 4.420 nan 0.000 0.332 149 P C -1.115 176.079 177.300 -0.176 0.000 1.298 149 P CA -0.418 62.197 63.100 -0.809 0.000 0.755 149 P CB 0.729 32.027 31.700 -0.670 0.000 1.465 150 E N 0.523 120.531 120.200 -0.319 0.000 2.313 150 E HA 0.320 4.671 4.350 0.001 0.000 0.272 150 E C -1.882 174.693 176.600 -0.042 0.000 1.038 150 E CA -1.151 55.150 56.400 -0.165 0.000 0.863 150 E CB 0.094 29.594 29.700 -0.333 0.000 1.060 150 E HN 0.402 nan 8.360 nan 0.000 0.402 151 P HA 0.353 nan 4.420 nan 0.000 0.292 151 P C -0.875 176.462 177.300 0.062 0.000 1.308 151 P CA -0.682 62.441 63.100 0.039 0.000 0.933 151 P CB 1.651 33.343 31.700 -0.013 0.000 1.217 152 V N 1.337 121.194 119.914 -0.094 0.000 2.539 152 V HA 0.438 4.559 4.120 0.001 0.000 0.292 152 V C 0.206 176.215 176.094 -0.141 0.000 1.045 152 V CA -0.096 62.040 62.300 -0.274 0.000 0.945 152 V CB 1.686 33.025 31.823 -0.807 0.000 0.993 152 V HN 0.876 nan 8.190 nan 0.000 0.464 153 T N 4.559 119.041 114.554 -0.120 0.000 2.779 153 T HA 0.697 5.048 4.350 0.001 0.000 0.280 153 T C -0.592 174.032 174.700 -0.126 0.000 0.987 153 T CA -0.490 61.553 62.100 -0.095 0.000 0.966 153 T CB 1.546 70.375 68.868 -0.065 0.000 0.933 153 T HN 0.458 nan 8.240 nan 0.000 0.442 163 S N -0.813 114.915 115.700 0.046 0.000 3.011 163 S HA -0.221 4.249 4.470 0.001 0.000 0.278 163 S C 1.239 175.854 174.600 0.025 0.000 1.300 163 S CA 2.440 60.654 58.200 0.022 0.000 1.248 163 S CB -0.945 62.267 63.200 0.020 0.000 1.517 163 S HN 1.162 nan 8.310 nan 0.000 0.685 164 G N -1.002 107.827 108.800 0.049 0.000 2.367 164 G HA2 -0.205 3.755 3.960 0.001 0.000 0.181 164 G HA3 -0.205 3.755 3.960 0.001 0.000 0.181 164 G C 0.817 175.748 174.900 0.052 0.000 1.000 164 G CA 0.857 45.986 45.100 0.047 0.000 0.693 164 G HN 1.372 nan 8.290 nan 0.000 0.480 165 S N 0.064 115.798 115.700 0.055 0.000 2.345 165 S HA 0.192 4.663 4.470 0.001 0.000 0.220 165 S C 1.301 175.933 174.600 0.052 0.000 1.031 165 S CA 0.662 58.890 58.200 0.047 0.000 0.996 165 S CB -0.164 63.063 63.200 0.046 0.000 0.882 165 S HN 0.479 nan 8.310 nan 0.000 0.445 166 L N 2.584 123.855 121.223 0.080 0.000 2.454 166 L HA 0.232 4.572 4.340 0.001 0.000 0.284 166 L C 0.507 177.418 176.870 0.067 0.000 1.139 166 L CA -0.299 54.581 54.840 0.065 0.000 0.911 166 L CB 0.555 42.665 42.059 0.084 0.000 1.262 166 L HN 0.388 nan 8.230 nan 0.000 0.453 167 S N 0.107 115.821 115.700 0.022 0.000 2.527 167 S HA 0.044 4.515 4.470 0.001 0.000 0.225 167 S C 0.754 175.328 174.600 -0.043 0.000 1.046 167 S CA -0.200 58.007 58.200 0.011 0.000 0.929 167 S CB 0.377 63.584 63.200 0.012 0.000 0.851 167 S HN 0.609 nan 8.310 nan 0.000 0.565 168 S N 1.912 117.580 115.700 -0.055 0.000 2.546 168 S HA 0.477 4.948 4.470 0.001 0.000 0.290 168 S C 0.687 175.198 174.600 -0.149 0.000 1.262 168 S CA 0.390 58.539 58.200 -0.086 0.000 1.083 168 S CB -0.223 62.937 63.200 -0.067 0.000 0.859 168 S HN 0.856 nan 8.310 nan 0.000 0.495 172 H N 1.642 120.635 119.070 -0.129 0.000 3.092 172 H HA 0.480 5.036 4.556 -0.000 0.000 0.308 172 H C -0.672 174.454 175.328 -0.337 0.000 1.047 172 H CA -0.522 55.364 56.048 -0.269 0.000 1.466 172 H CB 1.696 31.230 29.762 -0.379 0.000 1.597 172 H HN 0.593 nan 8.280 nan 0.000 0.512 173 T N 4.075 118.552 114.554 -0.128 0.000 2.744 173 T HA 0.211 4.561 4.350 0.001 0.000 0.291 173 T C 0.021 174.598 174.700 -0.206 0.000 0.957 173 T CA -0.525 61.538 62.100 -0.061 0.000 1.002 173 T CB 0.285 69.177 68.868 0.040 0.000 0.919 173 T HN 0.190 nan 8.240 nan 0.000 0.468 174 F N 4.527 124.533 119.950 0.093 0.000 2.389 174 F HA 0.364 4.893 4.527 0.003 0.000 0.337 174 F C -1.281 174.551 175.800 0.052 0.000 1.112 174 F CA -2.241 55.795 58.000 0.059 0.000 1.192 174 F CB 0.236 39.273 39.000 0.061 0.000 1.185 174 F HN 0.346 nan 8.300 nan 0.000 0.552 175 P HA 0.145 nan 4.420 nan 0.000 0.271 175 P C -1.094 176.283 177.300 0.129 0.000 1.216 175 P CA -0.356 62.823 63.100 0.130 0.000 0.771 175 P CB 0.882 32.638 31.700 0.093 0.000 0.864 176 A N 3.901 126.773 122.820 0.087 0.000 2.489 176 A HA 0.212 4.532 4.320 0.001 0.000 0.289 176 A C 0.405 178.062 177.584 0.121 0.000 1.216 176 A CA -0.136 51.952 52.037 0.084 0.000 0.883 176 A CB -0.667 18.303 19.000 -0.049 0.000 1.110 176 A HN 0.475 nan 8.150 nan 0.000 0.523 177 V N 3.909 123.908 119.914 0.142 0.000 2.997 177 V HA 0.562 4.682 4.120 0.001 0.000 0.311 177 V C -0.523 175.666 176.094 0.158 0.000 1.066 177 V CA -0.655 61.733 62.300 0.146 0.000 1.039 177 V CB 1.634 33.508 31.823 0.085 0.000 1.081 177 V HN 0.846 nan 8.190 nan 0.000 0.467 178 L N 3.071 124.344 121.223 0.084 0.000 2.342 178 L HA 0.575 4.915 4.340 0.001 0.000 0.276 178 L C -0.350 176.468 176.870 -0.086 0.000 0.997 178 L CA -0.835 53.968 54.840 -0.062 0.000 0.838 178 L CB 0.798 42.668 42.059 -0.315 0.000 1.224 178 L HN 0.627 nan 8.230 nan 0.000 0.416 179 Q N 2.108 121.862 119.800 -0.076 0.000 2.325 179 Q HA 0.368 4.708 4.340 0.001 0.000 0.256 179 Q C 0.320 176.265 176.000 -0.092 0.000 1.142 179 Q CA -0.135 55.632 55.803 -0.060 0.000 0.902 179 Q CB 0.305 29.024 28.738 -0.031 0.000 1.350 179 Q HN 0.856 nan 8.270 nan 0.000 0.449 184 L N 1.036 122.072 121.223 -0.310 0.000 2.322 184 L HA 0.462 4.802 4.340 0.001 0.000 0.269 184 L C -0.596 175.969 176.870 -0.508 0.000 1.012 184 L CA -0.874 53.767 54.840 -0.332 0.000 0.815 184 L CB 0.637 42.625 42.059 -0.119 0.000 1.295 184 L HN -0.126 nan 8.230 nan 0.000 0.438 185 Y N -0.457 119.677 120.300 -0.277 0.000 2.320 185 Y HA 0.595 5.147 4.550 0.004 0.000 0.324 185 Y C 0.397 176.096 175.900 -0.336 0.000 1.190 185 Y CA -0.533 57.273 58.100 -0.490 0.000 1.215 185 Y CB 1.239 39.035 38.460 -1.107 0.000 1.221 185 Y HN 0.421 nan 8.280 nan 0.000 0.486 186 T N 4.135 118.727 114.554 0.064 0.000 2.879 186 T HA 0.502 4.852 4.350 0.001 0.000 0.290 186 T C -1.067 173.758 174.700 0.208 0.000 0.993 186 T CA -0.591 61.604 62.100 0.158 0.000 0.975 186 T CB 1.125 70.060 68.868 0.112 0.000 0.981 186 T HN 0.443 nan 8.240 nan 0.000 0.439 187 L N 2.116 123.516 121.223 0.295 0.000 2.332 187 L HA 0.911 5.251 4.340 0.001 0.000 0.269 187 L C -0.297 176.691 176.870 0.196 0.000 1.016 187 L CA -0.187 54.800 54.840 0.245 0.000 0.809 187 L CB 2.038 44.248 42.059 0.251 0.000 1.280 187 L HN 0.675 nan 8.230 nan 0.000 0.447 188 S N 0.936 116.778 115.700 0.236 0.000 2.535 188 S HA 0.707 5.177 4.470 0.001 0.000 0.272 188 S C -1.580 173.272 174.600 0.420 0.000 1.149 188 S CA -0.443 57.924 58.200 0.278 0.000 0.888 188 S CB 1.503 64.835 63.200 0.220 0.000 1.110 188 S HN 0.723 nan 8.310 nan 0.000 0.463 189 S N 1.599 117.538 115.700 0.398 0.000 2.546 189 S HA 0.806 5.277 4.470 0.001 0.000 0.274 189 S C -0.975 173.933 174.600 0.514 0.000 1.121 189 S CA -0.374 58.109 58.200 0.471 0.000 0.887 189 S CB 1.608 65.123 63.200 0.525 0.000 1.094 189 S HN 1.139 nan 8.310 nan 0.000 0.474 190 S N 1.743 117.659 115.700 0.361 0.000 2.568 190 S HA 0.868 5.339 4.470 0.001 0.000 0.302 190 S C -0.899 173.553 174.600 -0.247 0.000 1.082 190 S CA -0.725 57.549 58.200 0.123 0.000 1.009 190 S CB 1.619 64.894 63.200 0.124 0.000 1.069 190 S HN 0.993 nan 8.310 nan 0.000 0.500 191 V N 1.655 121.229 119.914 -0.565 0.000 2.733 191 V HA 0.669 4.789 4.120 0.001 0.000 0.306 191 V C -1.095 174.702 176.094 -0.495 0.000 1.084 191 V CA -0.207 61.653 62.300 -0.732 0.000 0.905 191 V CB 2.105 33.133 31.823 -1.326 0.000 1.010 191 V HN 1.130 nan 8.190 nan 0.000 0.424 192 T N 6.628 120.957 114.554 -0.375 0.000 2.758 192 T HA 0.679 5.029 4.350 0.001 0.000 0.285 192 T C -0.289 174.284 174.700 -0.212 0.000 0.981 192 T CA -0.191 61.754 62.100 -0.258 0.000 0.965 192 T CB 1.158 69.907 68.868 -0.199 0.000 0.927 192 T HN 1.224 nan 8.240 nan 0.000 0.448 193 V N 0.672 120.487 119.914 -0.166 0.000 3.141 193 V HA 0.869 4.989 4.120 0.001 0.000 0.312 193 V C 0.048 176.119 176.094 -0.038 0.000 1.157 193 V CA -1.246 60.997 62.300 -0.096 0.000 1.041 193 V CB 1.670 33.450 31.823 -0.070 0.000 1.071 193 V HN 0.847 nan 8.190 nan 0.000 0.441 194 T N 0.168 114.721 114.554 -0.001 0.000 2.904 194 T HA 0.298 4.649 4.350 0.001 0.000 0.290 194 T C 1.377 176.124 174.700 0.078 0.000 1.018 194 T CA 0.216 62.332 62.100 0.026 0.000 1.075 194 T CB 0.973 69.853 68.868 0.019 0.000 0.986 194 T HN 1.463 nan 8.240 nan 0.000 0.523 195 S N 1.021 116.773 115.700 0.087 0.000 2.462 195 S HA -0.109 4.361 4.470 0.001 0.000 0.243 195 S C 1.284 175.936 174.600 0.086 0.000 1.003 195 S CA 0.483 58.759 58.200 0.127 0.000 0.970 195 S CB -0.976 62.281 63.200 0.094 0.000 0.762 195 S HN 0.970 nan 8.310 nan 0.000 0.510 199 W N 4.599 125.891 121.300 -0.014 0.000 2.478 199 W HA 0.628 5.288 4.660 0.000 0.000 0.318 199 W C -2.982 173.536 176.519 -0.001 0.000 1.062 199 W CA -2.015 55.327 57.345 -0.005 0.000 1.210 199 W CB 1.114 30.568 29.460 -0.011 0.000 1.325 199 W HN 0.004 nan 8.180 nan 0.000 0.496 203 Q N 3.933 123.719 119.800 -0.022 0.000 2.377 203 Q HA 0.611 4.951 4.340 0.001 0.000 0.249 203 Q C -0.434 175.618 176.000 0.085 0.000 1.005 203 Q CA 0.102 55.922 55.803 0.029 0.000 0.912 203 Q CB 1.271 30.035 28.738 0.044 0.000 1.223 203 Q HN 0.673 nan 8.270 nan 0.000 0.459 204 S N 3.113 118.856 115.700 0.072 0.000 2.593 204 S HA 0.125 4.595 4.470 0.001 0.000 0.300 204 S C 0.197 174.932 174.600 0.226 0.000 1.267 204 S CA -0.299 57.983 58.200 0.136 0.000 1.065 204 S CB 0.408 63.661 63.200 0.089 0.000 0.807 204 S HN 0.452 nan 8.310 nan 0.000 0.499 205 I N 2.368 123.146 120.570 0.347 0.000 2.433 205 I HA 0.565 4.735 4.170 0.001 0.000 0.292 205 I C 0.564 176.856 176.117 0.292 0.000 1.001 205 I CA -0.106 61.378 61.300 0.307 0.000 1.119 205 I CB 1.517 39.679 38.000 0.270 0.000 1.289 205 I HN 0.904 nan 8.210 nan 0.000 0.438 209 N N 3.293 121.777 118.700 -0.360 0.000 2.410 209 N HA 0.633 5.374 4.740 0.001 0.000 0.287 209 N C -1.363 174.012 175.510 -0.225 0.000 1.044 209 N CA -0.599 52.323 53.050 -0.213 0.000 0.881 209 N CB 2.215 40.618 38.487 -0.139 0.000 1.405 209 N HN 0.468 nan 8.380 nan 0.000 0.490 210 V N 1.484 121.287 119.914 -0.186 0.000 2.350 210 V HA 0.667 4.787 4.120 0.001 0.000 0.285 210 V C -0.276 175.738 176.094 -0.133 0.000 1.014 210 V CA -0.750 61.441 62.300 -0.182 0.000 0.831 210 V CB 1.152 32.851 31.823 -0.206 0.000 1.000 210 V HN 0.790 nan 8.190 nan 0.000 0.433 211 A N 3.544 126.296 122.820 -0.113 0.000 2.253 211 A HA 0.497 4.818 4.320 0.001 0.000 0.316 211 A C -0.188 177.375 177.584 -0.035 0.000 1.327 211 A CA -0.369 51.626 52.037 -0.071 0.000 0.917 211 A CB -0.045 18.919 19.000 -0.061 0.000 1.162 211 A HN 0.975 nan 8.150 nan 0.000 0.535 212 H N 5.057 124.038 119.070 -0.148 0.000 2.680 212 H HA 0.247 4.803 4.556 -0.000 0.000 0.260 212 H C -2.109 173.168 175.328 -0.085 0.000 1.328 212 H CA -2.116 53.842 56.048 -0.149 0.000 1.269 212 H CB 1.084 30.751 29.762 -0.158 0.000 1.446 212 H HN 0.413 nan 8.280 nan 0.000 0.527 213 P HA -0.146 nan 4.420 nan 0.000 0.214 213 P C 1.359 178.489 177.300 -0.283 0.000 1.163 213 P CA 1.552 64.535 63.100 -0.194 0.000 0.883 213 P CB 0.150 31.775 31.700 -0.124 0.000 0.788 214 A N -0.438 122.112 122.820 -0.451 0.000 2.245 214 A HA -0.111 4.210 4.320 0.001 0.000 0.217 214 A C 1.253 178.670 177.584 -0.278 0.000 1.171 214 A CA 1.827 53.649 52.037 -0.358 0.000 0.688 214 A CB -1.252 17.532 19.000 -0.360 0.000 0.781 214 A HN 0.345 nan 8.150 nan 0.000 0.479 215 S N -2.119 113.395 115.700 -0.311 0.000 2.694 215 S HA 0.315 4.785 4.470 0.001 0.000 0.232 215 S C 0.090 174.652 174.600 -0.064 0.000 1.017 215 S CA 0.194 58.336 58.200 -0.097 0.000 1.139 215 S CB -0.445 62.781 63.200 0.043 0.000 1.247 215 S HN 0.206 nan 8.310 nan 0.000 0.452 216 S N 3.550 119.202 115.700 -0.080 0.000 3.396 216 S HA -0.079 4.392 4.470 0.001 0.000 0.135 216 S C 0.556 175.139 174.600 -0.029 0.000 0.309 216 S CA 1.083 59.250 58.200 -0.055 0.000 1.489 216 S CB -1.279 61.896 63.200 -0.042 0.000 0.808 216 S HN 0.858 nan 8.310 nan 0.000 0.264 217 T N 0.969 115.511 114.554 -0.021 0.000 2.770 217 T HA 0.657 5.007 4.350 0.001 0.000 0.283 217 T C -0.644 174.045 174.700 -0.019 0.000 0.988 217 T CA -1.048 61.050 62.100 -0.004 0.000 0.957 217 T CB 1.518 70.405 68.868 0.033 0.000 0.930 217 T HN 0.074 nan 8.240 nan 0.000 0.443 218 K N 2.413 122.794 120.400 -0.031 0.000 2.579 218 K HA 0.600 4.921 4.320 0.001 0.000 0.250 218 K C -1.006 175.564 176.600 -0.051 0.000 0.952 218 K CA -0.516 55.744 56.287 -0.045 0.000 0.857 218 K CB 1.829 34.305 32.500 -0.040 0.000 1.123 218 K HN 0.542 nan 8.250 nan 0.000 0.433 219 V N 2.835 122.706 119.914 -0.071 0.000 2.612 219 V HA 0.491 4.611 4.120 0.001 0.000 0.301 219 V C -0.661 175.383 176.094 -0.083 0.000 1.046 219 V CA -0.713 61.541 62.300 -0.075 0.000 0.946 219 V CB 1.808 33.573 31.823 -0.096 0.000 1.003 219 V HN 0.671 nan 8.190 nan 0.000 0.459 220 D N 3.220 123.582 120.400 -0.063 0.000 2.787 220 D HA 0.533 5.174 4.640 0.001 0.000 0.246 220 D C -0.792 175.484 176.300 -0.039 0.000 1.150 220 D CA -0.750 53.213 54.000 -0.061 0.000 0.864 220 D CB 2.344 43.124 40.800 -0.034 0.000 1.481 220 D HN 0.220 nan 8.370 nan 0.000 0.509 221 K N 0.930 121.301 120.400 -0.048 0.000 2.413 221 K HA 0.266 4.586 4.320 0.001 0.000 0.257 221 K C -0.451 176.170 176.600 0.035 0.000 0.946 221 K CA -0.597 55.685 56.287 -0.007 0.000 0.823 221 K CB 1.795 34.280 32.500 -0.025 0.000 1.109 221 K HN 0.066 nan 8.250 nan 0.000 0.427 222 K N 4.500 124.945 120.400 0.075 0.000 2.284 222 K HA 0.236 4.556 4.320 0.001 0.000 0.287 222 K C -0.144 176.562 176.600 0.176 0.000 1.081 222 K CA -0.519 55.843 56.287 0.125 0.000 0.910 222 K CB 0.427 32.990 32.500 0.104 0.000 1.088 222 K HN 0.452 nan 8.250 nan 0.000 0.478 227 P HA 0.314 nan 4.420 nan 0.000 0.270 227 P C -0.546 176.848 177.300 0.157 0.000 1.227 227 P CA -0.310 62.936 63.100 0.242 0.000 0.788 227 P CB 0.382 32.071 31.700 -0.019 0.000 0.926 228 R N 0.000 120.584 120.500 0.139 0.000 2.786 228 R HA 0.000 4.341 4.340 0.001 0.000 0.208 228 R CA 0.000 56.155 56.100 0.091 0.000 0.921 228 R CB 0.000 30.355 30.300 0.091 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535