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 3ihf_1_B DATA FIRST_RESID 2 DATA SEQUENCE SQSNRELVVD FLSYKLSQKG YSWSQFSDXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XSSLDAREVI PMAAVKQALR EAGDEFELRY DATA SEQUENCE RRAFSDLTSQ LHITPGTAYQ SFEQVVNELF RDGVNWGAIV AFFSFGGALC DATA SEQUENCE VESVDKEMQV LVSRIASWMA TYLNDHLEPW IQENGGWDTF VDLYG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.649 174.600 0.081 0.000 1.055 2 S CA 0.000 58.245 58.200 0.076 0.000 1.107 2 S CB 0.000 63.261 63.200 0.102 0.000 0.593 3 Q N 3.103 122.940 119.800 0.061 0.000 2.167 3 Q HA -0.059 4.281 4.340 0.000 0.000 0.202 3 Q C 1.678 177.707 176.000 0.050 0.000 0.970 3 Q CA 2.292 58.123 55.803 0.047 0.000 0.855 3 Q CB -0.153 28.603 28.738 0.030 0.000 0.911 3 Q HN 0.796 nan 8.270 nan 0.000 0.438 4 S N -0.501 115.235 115.700 0.060 0.000 2.458 4 S HA 0.015 4.485 4.470 0.000 0.000 0.223 4 S C 1.460 176.097 174.600 0.062 0.000 1.019 4 S CA 0.478 58.705 58.200 0.045 0.000 0.937 4 S CB -0.139 63.085 63.200 0.040 0.000 0.788 4 S HN 0.379 nan 8.310 nan 0.000 0.511 5 N N 2.044 120.825 118.700 0.134 0.000 2.244 5 N HA -0.004 4.736 4.740 0.000 0.000 0.183 5 N C 1.817 177.440 175.510 0.189 0.000 1.016 5 N CA 0.751 53.927 53.050 0.210 0.000 0.866 5 N CB -0.541 38.120 38.487 0.290 0.000 0.980 5 N HN 0.456 nan 8.380 nan 0.000 0.430 6 R N 1.367 121.948 120.500 0.135 0.000 2.073 6 R HA -0.116 4.224 4.340 0.000 0.000 0.234 6 R C 1.906 178.256 176.300 0.084 0.000 1.134 6 R CA 1.316 57.483 56.100 0.111 0.000 0.952 6 R CB -0.151 30.191 30.300 0.070 0.000 0.850 6 R HN 0.374 nan 8.270 nan 0.000 0.433 7 E N 0.371 120.599 120.200 0.046 0.000 2.051 7 E HA -0.187 4.164 4.350 0.000 0.000 0.192 7 E C 2.194 178.805 176.600 0.019 0.000 0.991 7 E CA 1.197 57.600 56.400 0.005 0.000 0.799 7 E CB -0.099 29.592 29.700 -0.016 0.000 0.748 7 E HN 0.331 nan 8.360 nan 0.000 0.449 8 L N 0.346 121.582 121.223 0.022 0.000 2.079 8 L HA -0.188 4.152 4.340 0.000 0.000 0.210 8 L C 2.557 179.571 176.870 0.240 0.000 1.081 8 L CA 0.744 55.591 54.840 0.013 0.000 0.752 8 L CB -0.448 41.532 42.059 -0.133 0.000 0.896 8 L HN 0.101 nan 8.230 nan 0.000 0.433 9 V N -0.783 119.338 119.914 0.346 0.000 2.343 9 V HA -0.230 3.891 4.120 0.000 0.000 0.247 9 V C 2.387 178.691 176.094 0.350 0.000 1.051 9 V CA 1.508 64.062 62.300 0.423 0.000 1.036 9 V CB -0.186 31.799 31.823 0.269 0.000 0.654 9 V HN 0.196 nan 8.190 nan 0.000 0.451 10 V N 0.269 120.296 119.914 0.189 0.000 2.379 10 V HA -0.236 3.884 4.120 0.000 0.000 0.245 10 V C 2.413 178.554 176.094 0.078 0.000 1.044 10 V CA 2.220 64.549 62.300 0.048 0.000 1.036 10 V CB -0.599 31.088 31.823 -0.226 0.000 0.664 10 V HN 0.678 nan 8.190 nan 0.000 0.453 11 D N -0.521 119.926 120.400 0.078 0.000 2.123 11 D HA -0.239 4.401 4.640 0.000 0.000 0.196 11 D C 2.058 178.466 176.300 0.179 0.000 0.992 11 D CA 1.548 55.591 54.000 0.072 0.000 0.833 11 D CB 0.042 40.854 40.800 0.021 0.000 0.954 11 D HN 0.446 nan 8.370 nan 0.000 0.455 12 F N 1.000 121.028 119.950 0.130 0.000 2.234 12 F HA 0.044 4.572 4.527 0.000 0.000 0.296 12 F C 2.242 178.204 175.800 0.271 0.000 1.089 12 F CA 0.583 58.688 58.000 0.175 0.000 1.343 12 F CB -0.179 38.917 39.000 0.159 0.000 1.040 12 F HN -0.121 nan 8.300 nan 0.000 0.498 13 L N -0.381 121.088 121.223 0.411 0.000 2.056 13 L HA -0.196 4.144 4.340 0.000 0.000 0.207 13 L C 2.472 179.513 176.870 0.285 0.000 1.078 13 L CA 1.392 56.422 54.840 0.317 0.000 0.749 13 L CB -1.046 41.265 42.059 0.421 0.000 0.901 13 L HN 0.087 nan 8.230 nan 0.000 0.433 14 S N -0.729 115.194 115.700 0.372 0.000 2.382 14 S HA -0.255 4.216 4.470 0.000 0.000 0.228 14 S C 1.889 176.592 174.600 0.173 0.000 1.027 14 S CA 1.346 59.734 58.200 0.313 0.000 0.991 14 S CB -0.594 62.718 63.200 0.186 0.000 0.823 14 S HN 0.423 nan 8.310 nan 0.000 0.469 15 Y N 2.597 122.885 120.300 -0.019 0.000 2.224 15 Y HA -0.073 4.477 4.550 0.000 0.000 0.289 15 Y C 2.066 177.886 175.900 -0.135 0.000 1.146 15 Y CA 1.333 59.377 58.100 -0.093 0.000 1.182 15 Y CB -0.134 38.233 38.460 -0.155 0.000 0.983 15 Y HN -0.020 nan 8.280 nan 0.000 0.524 16 K N 0.256 120.516 120.400 -0.233 0.000 2.062 16 K HA -0.076 4.244 4.320 0.000 0.000 0.205 16 K C 2.160 178.677 176.600 -0.138 0.000 1.051 16 K CA 1.234 57.346 56.287 -0.292 0.000 0.941 16 K CB -0.606 31.735 32.500 -0.264 0.000 0.719 16 K HN 0.405 nan 8.250 nan 0.000 0.440 17 L N 0.789 121.992 121.223 -0.033 0.000 1.976 17 L HA -0.218 4.123 4.340 0.000 0.000 0.209 17 L C 2.765 179.653 176.870 0.030 0.000 1.071 17 L CA 1.549 56.423 54.840 0.057 0.000 0.746 17 L CB -0.745 41.360 42.059 0.076 0.000 0.890 17 L HN 0.208 nan 8.230 nan 0.000 0.432 18 S N -0.468 115.226 115.700 -0.009 0.000 2.359 18 S HA -0.371 4.099 4.470 0.000 0.000 0.222 18 S C 2.040 176.558 174.600 -0.137 0.000 1.038 18 S CA 2.114 60.288 58.200 -0.045 0.000 1.051 18 S CB -0.467 62.727 63.200 -0.011 0.000 0.944 18 S HN 0.464 nan 8.310 nan 0.000 0.433 19 Q N 0.312 119.954 119.800 -0.264 0.000 2.224 19 Q HA -0.213 4.127 4.340 0.000 0.000 0.213 19 Q C 1.188 177.070 176.000 -0.198 0.000 0.998 19 Q CA 1.817 57.439 55.803 -0.302 0.000 0.895 19 Q CB -0.146 28.285 28.738 -0.512 0.000 0.926 19 Q HN 0.511 nan 8.270 nan 0.000 0.417 20 K N -1.466 118.837 120.400 -0.162 0.000 2.410 20 K HA 0.127 4.447 4.320 0.000 0.000 0.200 20 K C 0.735 177.088 176.600 -0.412 0.000 1.023 20 K CA 0.660 56.836 56.287 -0.185 0.000 1.149 20 K CB 0.909 33.386 32.500 -0.038 0.000 0.859 20 K HN 0.431 nan 8.250 nan 0.000 0.514 21 G N 1.226 109.836 108.800 -0.317 0.000 2.141 21 G HA2 -0.272 3.689 3.960 0.000 0.000 0.242 21 G HA3 -0.272 3.689 3.960 0.000 0.000 0.242 21 G C -0.260 174.427 174.900 -0.356 0.000 0.982 21 G CA 0.097 44.992 45.100 -0.341 0.000 0.662 21 G HN 0.230 nan 8.290 nan 0.000 0.527 22 Y N 0.695 120.963 120.300 -0.054 0.000 2.618 22 Y HA 0.771 5.321 4.550 0.001 0.000 0.326 22 Y C 0.923 176.803 175.900 -0.033 0.000 1.168 22 Y CA -0.590 57.478 58.100 -0.053 0.000 1.269 22 Y CB 1.563 39.978 38.460 -0.075 0.000 1.388 22 Y HN 0.474 nan 8.280 nan 0.000 0.528 23 S N -1.057 114.746 115.700 0.171 0.000 2.667 23 S HA 0.217 4.687 4.470 0.000 0.000 0.292 23 S C 0.047 174.703 174.600 0.092 0.000 1.126 23 S CA -1.007 57.266 58.200 0.123 0.000 0.881 23 S CB 1.336 64.596 63.200 0.099 0.000 1.132 23 S HN 0.898 nan 8.310 nan 0.000 0.492 24 W N 2.456 123.743 121.300 -0.022 0.000 2.354 24 W HA 0.006 4.666 4.660 0.000 0.000 0.315 24 W C 0.083 176.553 176.519 -0.081 0.000 1.206 24 W CA 1.796 59.112 57.345 -0.048 0.000 1.290 24 W CB -0.709 28.733 29.460 -0.030 0.000 1.152 24 W HN 0.793 nan 8.180 nan 0.000 0.489 25 S N -0.423 115.385 115.700 0.180 0.000 2.607 25 S HA 0.192 4.662 4.470 0.000 0.000 0.303 25 S C 0.571 175.096 174.600 -0.125 0.000 1.086 25 S CA -0.545 57.674 58.200 0.032 0.000 0.995 25 S CB 1.513 64.811 63.200 0.163 0.000 1.084 25 S HN 0.298 nan 8.310 nan 0.000 0.507 26 Q N -0.360 119.221 119.800 -0.364 0.000 2.439 26 Q HA -0.013 4.327 4.340 0.000 0.000 0.211 26 Q C -0.328 175.371 176.000 -0.501 0.000 0.978 26 Q CA 1.499 56.985 55.803 -0.527 0.000 0.897 26 Q CB -0.580 27.735 28.738 -0.705 0.000 0.956 26 Q HN 0.700 nan 8.270 nan 0.000 0.483 27 F N 0.232 120.207 119.950 0.041 0.000 2.781 27 F HA 0.277 4.804 4.527 0.000 0.000 0.322 27 F C 0.313 176.138 175.800 0.041 0.000 1.108 27 F CA -0.753 57.267 58.000 0.034 0.000 1.179 27 F CB 0.734 39.751 39.000 0.028 0.000 1.072 27 F HN 0.036 nan 8.300 nan 0.000 0.545 28 S N -0.562 115.239 115.700 0.169 0.000 3.149 28 S HA 0.357 4.827 4.470 0.000 0.000 0.228 28 S C -0.419 174.241 174.600 0.100 0.000 1.393 28 S CA -0.420 57.861 58.200 0.136 0.000 1.224 28 S CB -0.361 62.926 63.200 0.146 0.000 1.112 28 S HN -0.002 nan 8.310 nan 0.000 0.502 74 S N 1.026 116.731 115.700 0.008 0.000 2.558 74 S HA 0.281 4.752 4.470 0.000 0.000 0.288 74 S C 0.327 174.932 174.600 0.008 0.000 1.318 74 S CA -0.354 57.852 58.200 0.009 0.000 1.056 74 S CB -0.116 63.091 63.200 0.011 0.000 0.853 74 S HN 0.856 nan 8.310 nan 0.000 0.505 75 L N 2.559 123.787 121.223 0.008 0.000 2.483 75 L HA 0.098 4.438 4.340 0.000 0.000 0.275 75 L C 1.295 178.170 176.870 0.009 0.000 1.220 75 L CA 0.467 55.312 54.840 0.008 0.000 0.833 75 L CB 0.233 42.297 42.059 0.007 0.000 1.102 75 L HN 0.581 nan 8.230 nan 0.000 0.490 76 D N 2.341 122.746 120.400 0.008 0.000 2.190 76 D HA -0.091 4.549 4.640 0.000 0.000 0.200 76 D C 0.181 176.487 176.300 0.010 0.000 0.992 76 D CA 1.568 55.573 54.000 0.008 0.000 0.854 76 D CB 0.043 40.848 40.800 0.007 0.000 0.936 76 D HN 0.639 nan 8.370 nan 0.000 0.462 77 A N -0.008 122.817 122.820 0.009 0.000 2.249 77 A HA 0.702 5.023 4.320 0.000 0.000 0.314 77 A C 0.153 177.744 177.584 0.011 0.000 1.290 77 A CA -0.217 51.826 52.037 0.010 0.000 0.893 77 A CB 1.147 20.152 19.000 0.008 0.000 1.165 77 A HN 0.081 nan 8.150 nan 0.000 0.530 78 R N 0.448 120.956 120.500 0.014 0.000 3.188 78 R HA 0.497 4.837 4.340 0.000 0.000 0.278 78 R C -2.222 174.091 176.300 0.021 0.000 0.920 78 R CA -0.209 55.901 56.100 0.016 0.000 0.808 78 R CB 0.581 30.890 30.300 0.016 0.000 1.463 78 R HN 0.622 nan 8.270 nan 0.000 0.504 79 E N -0.112 120.103 120.200 0.025 0.000 3.769 79 E HA 0.306 4.656 4.350 0.000 0.000 0.370 79 E C -1.580 175.046 176.600 0.044 0.000 1.080 79 E CA 0.368 56.788 56.400 0.033 0.000 0.692 79 E CB 0.056 29.775 29.700 0.031 0.000 1.258 79 E HN 0.614 nan 8.360 nan 0.000 0.514 80 V N 0.375 120.319 119.914 0.050 0.000 5.071 80 V HA 0.634 4.754 4.120 0.000 0.000 0.300 80 V C 0.803 176.945 176.094 0.079 0.000 1.520 80 V CA -0.471 61.866 62.300 0.062 0.000 0.822 80 V CB 0.154 32.006 31.823 0.048 0.000 1.318 80 V HN 0.417 nan 8.190 nan 0.000 0.446 81 I N 1.109 121.724 120.570 0.075 0.000 2.956 81 I HA 0.363 4.533 4.170 0.000 0.000 0.233 81 I C -1.766 174.402 176.117 0.085 0.000 1.054 81 I CA 0.050 61.406 61.300 0.093 0.000 1.456 81 I CB -0.293 37.749 38.000 0.070 0.000 1.297 81 I HN 0.636 nan 8.210 nan 0.000 0.448 82 P HA 0.269 nan 4.420 nan 0.000 0.290 82 P C 0.193 177.493 177.300 0.001 0.000 1.275 82 P CA -0.352 62.763 63.100 0.024 0.000 0.841 82 P CB 1.133 32.843 31.700 0.017 0.000 1.042 83 M N 2.509 122.097 119.600 -0.021 0.000 2.159 83 M HA -0.120 4.361 4.480 0.000 0.000 0.263 83 M C 1.800 178.062 176.300 -0.064 0.000 1.063 83 M CA 2.005 57.268 55.300 -0.062 0.000 1.110 83 M CB -1.258 31.304 32.600 -0.063 0.000 1.374 83 M HN 0.502 nan 8.290 nan 0.000 0.411 84 A N -0.693 122.103 122.820 -0.040 0.000 1.972 84 A HA 0.002 4.322 4.320 0.000 0.000 0.219 84 A C 2.285 179.847 177.584 -0.037 0.000 1.169 84 A CA 1.900 53.913 52.037 -0.040 0.000 0.635 84 A CB -1.189 17.794 19.000 -0.027 0.000 0.810 84 A HN 0.570 nan 8.150 nan 0.000 0.446 85 A N -0.769 122.039 122.820 -0.020 0.000 1.968 85 A HA 0.141 4.461 4.320 0.000 0.000 0.217 85 A C 2.158 179.747 177.584 0.010 0.000 1.169 85 A CA 1.459 53.494 52.037 -0.005 0.000 0.638 85 A CB -0.588 18.417 19.000 0.009 0.000 0.812 85 A HN 0.336 nan 8.150 nan 0.000 0.446 86 V N 0.146 120.056 119.914 -0.007 0.000 2.323 86 V HA -0.229 3.891 4.120 0.000 0.000 0.244 86 V C 2.374 178.414 176.094 -0.091 0.000 1.041 86 V CA 2.192 64.485 62.300 -0.012 0.000 1.025 86 V CB -0.693 30.996 31.823 -0.224 0.000 0.656 86 V HN 0.509 nan 8.190 nan 0.000 0.451 87 K N -0.074 120.242 120.400 -0.141 0.000 2.044 87 K HA -0.298 4.023 4.320 0.000 0.000 0.210 87 K C 2.314 178.855 176.600 -0.098 0.000 1.049 87 K CA 2.057 58.263 56.287 -0.136 0.000 0.927 87 K CB -0.236 32.196 32.500 -0.114 0.000 0.713 87 K HN 0.346 nan 8.250 nan 0.000 0.443 88 Q N 0.708 120.464 119.800 -0.073 0.000 2.046 88 Q HA -0.088 4.252 4.340 0.000 0.000 0.200 88 Q C 1.901 177.889 176.000 -0.020 0.000 0.975 88 Q CA 1.968 57.726 55.803 -0.075 0.000 0.836 88 Q CB -0.340 28.366 28.738 -0.053 0.000 0.896 88 Q HN 0.305 nan 8.270 nan 0.000 0.428 89 A N 0.129 122.971 122.820 0.037 0.000 1.940 89 A HA -0.160 4.161 4.320 0.000 0.000 0.219 89 A C 2.006 179.718 177.584 0.213 0.000 1.176 89 A CA 1.576 53.669 52.037 0.094 0.000 0.631 89 A CB -0.851 18.188 19.000 0.065 0.000 0.814 89 A HN 0.469 nan 8.150 nan 0.000 0.446 90 L N -0.310 121.043 121.223 0.217 0.000 2.093 90 L HA -0.068 4.272 4.340 0.000 0.000 0.208 90 L C 2.415 179.418 176.870 0.223 0.000 1.085 90 L CA 1.732 56.638 54.840 0.109 0.000 0.755 90 L CB -0.661 41.213 42.059 -0.308 0.000 0.904 90 L HN 0.348 nan 8.230 nan 0.000 0.435 91 R N -0.434 120.140 120.500 0.123 0.000 2.083 91 R HA -0.198 4.142 4.340 0.000 0.000 0.237 91 R C 2.161 178.559 176.300 0.164 0.000 1.137 91 R CA 2.043 58.141 56.100 -0.003 0.000 0.951 91 R CB -0.326 29.659 30.300 -0.524 0.000 0.851 91 R HN 0.511 nan 8.270 nan 0.000 0.434 92 E N 0.032 120.310 120.200 0.129 0.000 2.028 92 E HA -0.150 4.200 4.350 0.000 0.000 0.191 92 E C 2.069 178.827 176.600 0.264 0.000 0.988 92 E CA 1.089 57.593 56.400 0.174 0.000 0.799 92 E CB -0.129 29.643 29.700 0.120 0.000 0.755 92 E HN 0.362 nan 8.360 nan 0.000 0.447 93 A N 1.145 124.138 122.820 0.289 0.000 1.908 93 A HA -0.143 4.177 4.320 0.000 0.000 0.218 93 A C 2.410 180.234 177.584 0.399 0.000 1.181 93 A CA 1.838 54.080 52.037 0.342 0.000 0.627 93 A CB -1.202 17.902 19.000 0.174 0.000 0.818 93 A HN 0.374 nan 8.150 nan 0.000 0.445 94 G N -0.454 108.616 108.800 0.451 0.000 2.408 94 G HA2 -0.210 3.751 3.960 0.000 0.000 0.217 94 G HA3 -0.210 3.751 3.960 0.000 0.000 0.217 94 G C 1.154 176.376 174.900 0.537 0.000 1.150 94 G CA 1.196 46.660 45.100 0.606 0.000 0.776 94 G HN 0.454 nan 8.290 nan 0.000 0.542 95 D N 0.512 121.169 120.400 0.429 0.000 2.097 95 D HA -0.052 4.588 4.640 0.000 0.000 0.197 95 D C 2.496 178.965 176.300 0.281 0.000 0.984 95 D CA 0.694 54.888 54.000 0.323 0.000 0.826 95 D CB -0.117 40.850 40.800 0.280 0.000 0.973 95 D HN 0.176 nan 8.370 nan 0.000 0.460 96 E N 0.100 120.473 120.200 0.289 0.000 2.077 96 E HA -0.154 4.196 4.350 0.000 0.000 0.193 96 E C 2.034 178.786 176.600 0.253 0.000 0.989 96 E CA 0.286 56.829 56.400 0.237 0.000 0.800 96 E CB -0.528 29.319 29.700 0.245 0.000 0.746 96 E HN 0.317 nan 8.360 nan 0.000 0.452 97 F N 2.083 122.191 119.950 0.262 0.000 2.069 97 F HA -0.238 4.289 4.527 0.001 0.000 0.298 97 F C 2.491 178.457 175.800 0.276 0.000 1.113 97 F CA 2.224 60.416 58.000 0.320 0.000 1.214 97 F CB -0.100 39.131 39.000 0.385 0.000 0.978 97 F HN 0.039 nan 8.300 nan 0.000 0.474 98 E N 0.182 120.652 120.200 0.450 0.000 2.110 98 E HA -0.206 4.144 4.350 0.000 0.000 0.193 98 E C 2.233 178.887 176.600 0.089 0.000 0.988 98 E CA 1.370 57.943 56.400 0.287 0.000 0.804 98 E CB -0.300 29.599 29.700 0.331 0.000 0.745 98 E HN 0.549 nan 8.360 nan 0.000 0.458 99 L N 0.266 121.532 121.223 0.071 0.000 2.141 99 L HA -0.128 4.212 4.340 0.000 0.000 0.209 99 L C 2.751 179.555 176.870 -0.109 0.000 1.094 99 L CA 1.105 55.944 54.840 -0.002 0.000 0.763 99 L CB -0.237 41.837 42.059 0.025 0.000 0.908 99 L HN 0.086 nan 8.230 nan 0.000 0.437 100 R N -0.115 120.251 120.500 -0.223 0.000 2.100 100 R HA -0.080 4.261 4.340 0.000 0.000 0.220 100 R C -0.052 175.837 176.300 -0.685 0.000 1.091 100 R CA 1.024 56.837 56.100 -0.480 0.000 0.986 100 R CB -0.112 29.803 30.300 -0.642 0.000 0.888 100 R HN 0.150 nan 8.270 nan 0.000 0.444 101 Y N 1.129 121.212 120.300 -0.361 0.000 2.841 101 Y HA 0.405 4.956 4.550 0.001 0.000 0.329 101 Y C 0.960 176.712 175.900 -0.247 0.000 1.062 101 Y CA -0.878 56.994 58.100 -0.381 0.000 1.281 101 Y CB 0.864 38.915 38.460 -0.682 0.000 1.147 101 Y HN -0.047 nan 8.280 nan 0.000 0.521 102 R N 0.941 121.403 120.500 -0.063 0.000 2.168 102 R HA -0.283 4.058 4.340 0.000 0.000 0.242 102 R C 2.295 178.587 176.300 -0.012 0.000 1.123 102 R CA 2.223 58.309 56.100 -0.023 0.000 0.928 102 R CB -0.009 30.277 30.300 -0.023 0.000 0.873 102 R HN 0.507 nan 8.270 nan 0.000 0.434 103 R N 0.819 121.305 120.500 -0.024 0.000 2.246 103 R HA 0.097 4.437 4.340 0.000 0.000 0.199 103 R C -0.075 176.174 176.300 -0.085 0.000 0.984 103 R CA 0.509 56.592 56.100 -0.028 0.000 1.015 103 R CB 0.078 30.367 30.300 -0.018 0.000 0.930 103 R HN 0.187 nan 8.270 nan 0.000 0.475 104 A N 1.160 123.840 122.820 -0.232 0.000 2.603 104 A HA 0.059 4.379 4.320 0.000 0.000 0.235 104 A C -0.008 177.301 177.584 -0.459 0.000 1.035 104 A CA 0.668 52.351 52.037 -0.591 0.000 0.755 104 A CB -0.388 17.942 19.000 -1.118 0.000 0.954 104 A HN 0.546 nan 8.150 nan 0.000 0.511 105 F N -0.264 119.712 119.950 0.043 0.000 2.427 105 F HA -0.292 4.235 4.527 0.001 0.000 0.567 105 F C 2.009 177.861 175.800 0.087 0.000 0.511 105 F CA 0.989 59.023 58.000 0.055 0.000 1.311 105 F CB -2.349 36.801 39.000 0.250 0.000 2.049 105 F HN 0.504 nan 8.300 nan 0.000 0.259 106 S N 0.267 116.087 115.700 0.200 0.000 2.409 106 S HA -0.286 4.185 4.470 0.000 0.000 0.237 106 S C 1.548 176.220 174.600 0.119 0.000 1.060 106 S CA 2.029 60.314 58.200 0.142 0.000 1.052 106 S CB -0.317 62.929 63.200 0.076 0.000 0.871 106 S HN 0.638 nan 8.310 nan 0.000 0.465 107 D N 0.611 121.064 120.400 0.088 0.000 2.144 107 D HA 0.017 4.657 4.640 0.000 0.000 0.207 107 D C 1.885 178.215 176.300 0.050 0.000 0.970 107 D CA 0.629 54.658 54.000 0.047 0.000 0.853 107 D CB -0.189 40.616 40.800 0.008 0.000 1.007 107 D HN 0.211 nan 8.370 nan 0.000 0.469 108 L N 1.222 122.470 121.223 0.043 0.000 2.046 108 L HA -0.130 4.210 4.340 0.000 0.000 0.208 108 L C 2.814 179.779 176.870 0.158 0.000 1.077 108 L CA 1.660 56.485 54.840 -0.026 0.000 0.747 108 L CB -1.721 40.140 42.059 -0.330 0.000 0.896 108 L HN 0.149 nan 8.230 nan 0.000 0.432 109 T N -3.123 111.608 114.554 0.294 0.000 2.851 109 T HA -0.099 4.251 4.350 0.000 0.000 0.262 109 T C 2.081 176.903 174.700 0.203 0.000 1.043 109 T CA 1.443 63.734 62.100 0.318 0.000 1.140 109 T CB -0.169 68.893 68.868 0.323 0.000 0.872 109 T HN 0.227 nan 8.240 nan 0.000 0.446 110 S N 1.124 116.921 115.700 0.162 0.000 2.383 110 S HA -0.131 4.339 4.470 0.000 0.000 0.229 110 S C 2.115 176.784 174.600 0.115 0.000 1.030 110 S CA 1.325 59.602 58.200 0.129 0.000 1.002 110 S CB -0.499 62.752 63.200 0.084 0.000 0.829 110 S HN 0.639 nan 8.310 nan 0.000 0.467 111 Q N 0.283 120.140 119.800 0.095 0.000 2.172 111 Q HA 0.046 4.386 4.340 0.000 0.000 0.200 111 Q C 2.084 178.139 176.000 0.091 0.000 0.964 111 Q CA 0.707 56.549 55.803 0.065 0.000 0.855 111 Q CB -0.071 28.678 28.738 0.020 0.000 0.918 111 Q HN 0.492 nan 8.270 nan 0.000 0.444 112 L N -0.387 120.919 121.223 0.138 0.000 2.068 112 L HA -0.115 4.225 4.340 0.000 0.000 0.204 112 L C 0.756 177.726 176.870 0.166 0.000 1.076 112 L CA 0.829 55.756 54.840 0.144 0.000 0.753 112 L CB -0.241 41.936 42.059 0.196 0.000 0.910 112 L HN 0.516 nan 8.230 nan 0.000 0.439 113 H N 1.274 120.387 119.070 0.072 0.000 2.394 113 H HA -0.226 4.330 4.556 0.000 0.000 0.322 113 H C 0.110 175.471 175.328 0.055 0.000 1.012 113 H CA 0.084 56.164 56.048 0.053 0.000 1.084 113 H CB -1.133 28.652 29.762 0.038 0.000 1.597 113 H HN 0.306 nan 8.280 nan 0.000 0.375 114 I N 3.166 123.665 120.570 -0.117 0.000 2.618 114 I HA 0.038 4.208 4.170 0.000 0.000 0.284 114 I C 0.886 176.890 176.117 -0.188 0.000 1.146 114 I CA 1.092 62.355 61.300 -0.061 0.000 1.425 114 I CB 0.571 38.586 38.000 0.025 0.000 1.383 114 I HN 0.590 nan 8.210 nan 0.000 0.562 115 T N 3.482 117.982 114.554 -0.091 0.000 2.864 115 T HA 0.496 4.846 4.350 0.000 0.000 0.289 115 T C -2.180 172.509 174.700 -0.018 0.000 1.082 115 T CA -1.458 60.586 62.100 -0.094 0.000 1.009 115 T CB 1.538 70.356 68.868 -0.084 0.000 1.234 115 T HN 0.302 nan 8.240 nan 0.000 0.526 116 P HA 0.087 nan 4.420 nan 0.000 0.226 116 P C 1.427 178.746 177.300 0.032 0.000 1.146 116 P CA 0.929 64.021 63.100 -0.012 0.000 0.773 116 P CB -0.368 31.314 31.700 -0.031 0.000 0.772 117 G N -1.515 107.309 108.800 0.039 0.000 2.623 117 G HA2 -0.056 3.905 3.960 0.000 0.000 0.214 117 G HA3 -0.056 3.905 3.960 0.000 0.000 0.214 117 G C 0.426 175.378 174.900 0.088 0.000 1.138 117 G CA 0.180 45.315 45.100 0.058 0.000 0.794 117 G HN 0.206 nan 8.290 nan 0.000 0.535 118 T N 1.684 116.315 114.554 0.129 0.000 2.870 118 T HA 0.537 4.888 4.350 0.000 0.000 0.300 118 T C 0.433 175.220 174.700 0.144 0.000 0.989 118 T CA 0.008 62.185 62.100 0.129 0.000 1.139 118 T CB 1.602 70.584 68.868 0.190 0.000 0.920 118 T HN 0.314 nan 8.240 nan 0.000 0.537 119 A N 2.471 125.272 122.820 -0.030 0.000 2.282 119 A HA 0.498 4.818 4.320 0.000 0.000 0.319 119 A C 0.938 178.222 177.584 -0.499 0.000 1.121 119 A CA -0.778 51.207 52.037 -0.088 0.000 0.836 119 A CB 0.150 19.135 19.000 -0.026 0.000 1.146 119 A HN 0.934 nan 8.150 nan 0.000 0.494 120 Y N 0.277 120.159 120.300 -0.698 0.000 2.102 120 Y HA -0.319 4.231 4.550 0.000 0.000 0.280 120 Y C 2.333 177.973 175.900 -0.433 0.000 1.178 120 Y CA 2.841 60.348 58.100 -0.990 0.000 1.146 120 Y CB -0.357 37.790 38.460 -0.521 0.000 0.968 120 Y HN 0.813 nan 8.280 nan 0.000 0.504 121 Q N -0.353 119.236 119.800 -0.351 0.000 2.096 121 Q HA -0.261 4.080 4.340 0.000 0.000 0.208 121 Q C 2.373 178.206 176.000 -0.278 0.000 0.993 121 Q CA 2.560 58.198 55.803 -0.275 0.000 0.862 121 Q CB -0.296 28.384 28.738 -0.096 0.000 0.915 121 Q HN 0.539 nan 8.270 nan 0.000 0.416 122 S N 0.360 115.915 115.700 -0.242 0.000 2.368 122 S HA -0.162 4.308 4.470 0.000 0.000 0.225 122 S C 1.498 176.001 174.600 -0.162 0.000 1.030 122 S CA 1.232 59.334 58.200 -0.163 0.000 0.999 122 S CB -0.435 62.703 63.200 -0.103 0.000 0.844 122 S HN 0.439 nan 8.310 nan 0.000 0.459 123 F N 2.424 122.104 119.950 -0.450 0.000 2.146 123 F HA -0.073 4.454 4.527 0.000 0.000 0.298 123 F C 2.414 178.039 175.800 -0.293 0.000 1.096 123 F CA 1.685 59.500 58.000 -0.309 0.000 1.275 123 F CB -0.270 38.494 39.000 -0.393 0.000 1.008 123 F HN 0.200 nan 8.300 nan 0.000 0.480 124 E N -0.032 119.966 120.200 -0.336 0.000 2.110 124 E HA -0.310 4.040 4.350 0.000 0.000 0.193 124 E C 2.243 178.721 176.600 -0.204 0.000 0.988 124 E CA 1.403 57.639 56.400 -0.273 0.000 0.804 124 E CB -0.299 29.144 29.700 -0.428 0.000 0.745 124 E HN 0.677 nan 8.360 nan 0.000 0.458 125 Q N 0.078 119.759 119.800 -0.199 0.000 2.016 125 Q HA -0.137 4.203 4.340 0.000 0.000 0.200 125 Q C 2.282 178.179 176.000 -0.172 0.000 0.978 125 Q CA 1.702 57.420 55.803 -0.141 0.000 0.833 125 Q CB 0.112 28.786 28.738 -0.107 0.000 0.895 125 Q HN 0.211 nan 8.270 nan 0.000 0.427 126 V N 0.107 119.900 119.914 -0.202 0.000 2.282 126 V HA -0.276 3.845 4.120 0.000 0.000 0.249 126 V C 2.286 178.144 176.094 -0.393 0.000 1.057 126 V CA 1.684 63.840 62.300 -0.240 0.000 1.032 126 V CB -0.446 31.294 31.823 -0.138 0.000 0.645 126 V HN 0.283 nan 8.190 nan 0.000 0.447 127 V N 0.267 119.868 119.914 -0.521 0.000 2.427 127 V HA -0.262 3.859 4.120 0.000 0.000 0.248 127 V C 2.056 177.954 176.094 -0.326 0.000 1.051 127 V CA 2.196 64.130 62.300 -0.609 0.000 1.048 127 V CB -1.092 30.106 31.823 -1.041 0.000 0.666 127 V HN 0.643 nan 8.190 nan 0.000 0.456 128 N N -0.058 118.540 118.700 -0.171 0.000 2.192 128 N HA -0.219 4.521 4.740 0.000 0.000 0.188 128 N C 1.775 177.255 175.510 -0.049 0.000 1.013 128 N CA 1.292 54.335 53.050 -0.013 0.000 0.863 128 N CB -0.085 38.377 38.487 -0.041 0.000 0.990 128 N HN 0.520 nan 8.380 nan 0.000 0.430 129 E N 0.849 120.962 120.200 -0.145 0.000 2.072 129 E HA -0.125 4.225 4.350 0.000 0.000 0.191 129 E C 2.066 178.533 176.600 -0.221 0.000 0.985 129 E CA 0.646 56.949 56.400 -0.162 0.000 0.801 129 E CB -0.289 29.309 29.700 -0.171 0.000 0.750 129 E HN 0.282 nan 8.360 nan 0.000 0.452 130 L N -0.140 120.867 121.223 -0.359 0.000 2.081 130 L HA -0.172 4.168 4.340 0.000 0.000 0.212 130 L C 1.821 178.376 176.870 -0.524 0.000 1.080 130 L CA 1.464 56.001 54.840 -0.505 0.000 0.754 130 L CB -0.611 40.954 42.059 -0.823 0.000 0.893 130 L HN 0.060 nan 8.230 nan 0.000 0.433 131 F N -0.447 119.386 119.950 -0.195 0.000 2.645 131 F HA 0.140 4.668 4.527 0.000 0.000 0.300 131 F C 1.991 177.706 175.800 -0.142 0.000 1.115 131 F CA -0.312 57.581 58.000 -0.178 0.000 1.355 131 F CB -0.522 38.364 39.000 -0.191 0.000 1.026 131 F HN 0.092 nan 8.300 nan 0.000 0.536 132 R N -0.397 120.088 120.500 -0.025 0.000 2.127 132 R HA -0.178 4.162 4.340 0.000 0.000 0.238 132 R C 0.582 176.870 176.300 -0.020 0.000 1.134 132 R CA 2.064 58.148 56.100 -0.026 0.000 0.975 132 R CB -0.707 29.561 30.300 -0.052 0.000 0.865 132 R HN 0.189 nan 8.270 nan 0.000 0.447 133 D N 0.342 120.725 120.400 -0.028 0.000 2.342 133 D HA 0.224 4.864 4.640 0.000 0.000 0.221 133 D C 0.082 176.372 176.300 -0.016 0.000 1.101 133 D CA 0.999 54.986 54.000 -0.021 0.000 0.837 133 D CB 0.764 41.550 40.800 -0.024 0.000 0.938 133 D HN 0.574 nan 8.370 nan 0.000 0.508 134 G N -0.911 107.882 108.800 -0.012 0.000 2.592 134 G HA2 -0.163 3.797 3.960 0.000 0.000 0.684 134 G HA3 -0.163 3.797 3.960 0.000 0.000 0.684 134 G C -0.686 174.162 174.900 -0.087 0.000 1.291 134 G CA -0.674 44.397 45.100 -0.048 0.000 0.891 134 G HN 0.100 nan 8.290 nan 0.000 0.544 135 V N 2.493 122.221 119.914 -0.309 0.000 2.539 135 V HA 0.740 4.860 4.120 0.000 0.000 0.292 135 V C 0.635 176.245 176.094 -0.806 0.000 1.045 135 V CA 0.083 62.000 62.300 -0.638 0.000 0.945 135 V CB 1.278 32.277 31.823 -1.373 0.000 0.993 135 V HN 1.198 nan 8.190 nan 0.000 0.464 136 N N 1.492 119.765 118.700 -0.712 0.000 3.243 136 N HA 0.218 4.958 4.740 0.000 0.000 0.280 136 N C -0.005 175.247 175.510 -0.430 0.000 1.545 136 N CA -0.844 51.865 53.050 -0.568 0.000 0.854 136 N CB 1.245 39.712 38.487 -0.034 0.000 1.612 136 N HN 0.462 nan 8.380 nan 0.000 0.577 137 W N 0.011 121.430 121.300 0.199 0.000 2.436 137 W HA 0.166 4.826 4.660 0.001 0.000 0.284 137 W C 2.345 179.054 176.519 0.315 0.000 1.225 137 W CA 0.895 58.450 57.345 0.349 0.000 1.271 137 W CB -0.303 29.556 29.460 0.666 0.000 1.114 137 W HN 0.816 nan 8.180 nan 0.000 0.559 138 G N 0.350 109.473 108.800 0.539 0.000 2.418 138 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 138 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 138 G C 1.623 176.655 174.900 0.220 0.000 1.158 138 G CA 1.292 46.653 45.100 0.434 0.000 0.771 138 G HN 0.292 nan 8.290 nan 0.000 0.545 139 A N 0.528 123.403 122.820 0.092 0.000 1.970 139 A HA 0.204 4.525 4.320 0.000 0.000 0.216 139 A C 2.341 179.907 177.584 -0.030 0.000 1.170 139 A CA 0.811 52.782 52.037 -0.110 0.000 0.645 139 A CB -0.253 18.627 19.000 -0.201 0.000 0.816 139 A HN 0.356 nan 8.150 nan 0.000 0.447 140 I N -0.280 120.415 120.570 0.207 0.000 2.264 140 I HA -0.231 3.939 4.170 0.000 0.000 0.248 140 I C 2.195 178.561 176.117 0.414 0.000 1.111 140 I CA 1.106 62.636 61.300 0.384 0.000 1.382 140 I CB -0.208 37.980 38.000 0.313 0.000 1.060 140 I HN 0.156 nan 8.210 nan 0.000 0.418 141 V N 0.677 120.714 119.914 0.205 0.000 2.407 141 V HA -0.167 3.953 4.120 0.000 0.000 0.245 141 V C 2.687 178.670 176.094 -0.185 0.000 1.041 141 V CA 1.632 63.964 62.300 0.053 0.000 1.040 141 V CB -0.795 31.065 31.823 0.061 0.000 0.671 141 V HN 0.457 nan 8.190 nan 0.000 0.455 142 A N 0.165 122.771 122.820 -0.356 0.000 1.883 142 A HA -0.277 4.043 4.320 0.000 0.000 0.217 142 A C 2.113 179.546 177.584 -0.251 0.000 1.186 142 A CA 2.221 53.906 52.037 -0.587 0.000 0.624 142 A CB -0.779 18.039 19.000 -0.303 0.000 0.822 142 A HN 0.546 nan 8.150 nan 0.000 0.444 143 F N -0.161 119.607 119.950 -0.303 0.000 2.065 143 F HA -0.213 4.314 4.527 0.000 0.000 0.298 143 F C 1.926 177.632 175.800 -0.158 0.000 1.112 143 F CA 1.945 59.799 58.000 -0.242 0.000 1.212 143 F CB -0.683 38.268 39.000 -0.082 0.000 0.975 143 F HN 0.205 nan 8.300 nan 0.000 0.476 144 F N 0.715 120.405 119.950 -0.433 0.000 2.126 144 F HA -0.230 4.297 4.527 0.001 0.000 0.299 144 F C 2.731 178.333 175.800 -0.329 0.000 1.096 144 F CA 1.891 59.493 58.000 -0.664 0.000 1.255 144 F CB -1.146 37.222 39.000 -1.054 0.000 0.997 144 F HN -0.061 nan 8.300 nan 0.000 0.479 145 S N -0.100 115.616 115.700 0.027 0.000 2.383 145 S HA -0.216 4.255 4.470 0.000 0.000 0.229 145 S C 1.814 176.548 174.600 0.225 0.000 1.030 145 S CA 1.212 59.608 58.200 0.327 0.000 1.002 145 S CB -0.726 62.645 63.200 0.283 0.000 0.829 145 S HN 0.366 nan 8.310 nan 0.000 0.467 146 F N 2.742 122.448 119.950 -0.406 0.000 2.075 146 F HA 0.018 4.545 4.527 0.000 0.000 0.297 146 F C 2.316 177.913 175.800 -0.338 0.000 1.113 146 F CA 1.176 58.679 58.000 -0.828 0.000 1.218 146 F CB -1.226 37.088 39.000 -1.142 0.000 0.984 146 F HN 0.190 nan 8.300 nan 0.000 0.472 147 G N -0.228 108.352 108.800 -0.366 0.000 2.491 147 G HA2 -0.261 3.700 3.960 0.000 0.000 0.218 147 G HA3 -0.261 3.700 3.960 0.000 0.000 0.218 147 G C 1.994 176.810 174.900 -0.138 0.000 1.180 147 G CA 0.877 45.791 45.100 -0.310 0.000 0.774 147 G HN 0.669 nan 8.290 nan 0.000 0.562 148 G N 1.123 109.983 108.800 0.100 0.000 2.476 148 G HA2 -0.041 3.920 3.960 0.000 0.000 0.218 148 G HA3 -0.041 3.920 3.960 0.000 0.000 0.218 148 G C 2.043 176.964 174.900 0.035 0.000 1.164 148 G CA 1.748 46.936 45.100 0.148 0.000 0.768 148 G HN 0.753 nan 8.290 nan 0.000 0.560 149 A N -0.247 122.605 122.820 0.053 0.000 1.968 149 A HA 0.223 4.543 4.320 0.000 0.000 0.217 149 A C 2.322 179.868 177.584 -0.064 0.000 1.169 149 A CA 1.172 53.248 52.037 0.066 0.000 0.638 149 A CB -0.266 18.883 19.000 0.249 0.000 0.812 149 A HN 0.301 nan 8.150 nan 0.000 0.446 150 L N -0.359 120.732 121.223 -0.220 0.000 2.056 150 L HA -0.147 4.194 4.340 0.000 0.000 0.207 150 L C 2.651 179.382 176.870 -0.230 0.000 1.078 150 L CA 1.343 56.020 54.840 -0.272 0.000 0.749 150 L CB -1.175 40.619 42.059 -0.440 0.000 0.901 150 L HN 0.516 nan 8.230 nan 0.000 0.433 151 C N -1.776 117.384 119.300 -0.233 0.000 2.386 151 C HA -0.210 4.250 4.460 0.000 0.000 0.279 151 C C 2.751 177.591 174.990 -0.250 0.000 1.208 151 C CA 1.007 59.869 59.018 -0.260 0.000 1.747 151 C CB -0.967 26.628 27.740 -0.241 0.000 2.046 151 C HN 0.391 nan 8.230 nan 0.000 0.453 152 V N 0.803 120.623 119.914 -0.156 0.000 2.231 152 V HA -0.317 3.803 4.120 0.000 0.000 0.250 152 V C 2.466 178.424 176.094 -0.226 0.000 1.058 152 V CA 2.593 64.814 62.300 -0.133 0.000 1.022 152 V CB -0.883 30.967 31.823 0.044 0.000 0.640 152 V HN 0.682 nan 8.190 nan 0.000 0.445 153 E N -0.218 119.903 120.200 -0.131 0.000 2.118 153 E HA -0.226 4.124 4.350 0.000 0.000 0.195 153 E C 2.258 178.748 176.600 -0.183 0.000 0.992 153 E CA 1.729 58.060 56.400 -0.116 0.000 0.804 153 E CB -0.174 29.494 29.700 -0.053 0.000 0.741 153 E HN 0.598 nan 8.360 nan 0.000 0.458 154 S N -0.292 115.272 115.700 -0.226 0.000 2.368 154 S HA -0.136 4.334 4.470 0.000 0.000 0.225 154 S C 1.983 176.403 174.600 -0.299 0.000 1.030 154 S CA 1.123 59.178 58.200 -0.242 0.000 0.999 154 S CB -0.172 62.869 63.200 -0.265 0.000 0.844 154 S HN 0.174 nan 8.310 nan 0.000 0.459 155 V N 2.405 122.063 119.914 -0.426 0.000 2.233 155 V HA -0.236 3.884 4.120 0.000 0.000 0.247 155 V C 2.362 178.152 176.094 -0.507 0.000 1.050 155 V CA 2.043 64.006 62.300 -0.562 0.000 1.010 155 V CB -0.794 30.496 31.823 -0.888 0.000 0.637 155 V HN 0.411 nan 8.190 nan 0.000 0.444 156 D N 0.316 120.376 120.400 -0.568 0.000 2.248 156 D HA -0.250 4.391 4.640 0.000 0.000 0.189 156 D C 1.946 178.171 176.300 -0.124 0.000 1.011 156 D CA 1.779 55.657 54.000 -0.204 0.000 0.868 156 D CB -0.156 40.602 40.800 -0.070 0.000 0.931 156 D HN 0.436 nan 8.370 nan 0.000 0.449 157 K N 0.387 120.703 120.400 -0.141 0.000 2.504 157 K HA 0.001 4.321 4.320 0.000 0.000 0.199 157 K C -0.157 176.379 176.600 -0.107 0.000 1.028 157 K CA 0.086 56.315 56.287 -0.096 0.000 1.164 157 K CB 0.383 32.831 32.500 -0.087 0.000 0.877 157 K HN 0.143 nan 8.250 nan 0.000 0.508 158 E N -0.564 119.555 120.200 -0.136 0.000 2.553 158 E HA -0.231 4.120 4.350 0.000 0.000 0.264 158 E C -0.276 176.242 176.600 -0.137 0.000 1.068 158 E CA 0.882 57.208 56.400 -0.125 0.000 0.774 158 E CB -2.059 27.592 29.700 -0.081 0.000 1.349 158 E HN 0.420 nan 8.360 nan 0.000 0.404 159 M N 0.311 119.806 119.600 -0.174 0.000 3.080 159 M HA 0.110 4.590 4.480 0.000 0.000 0.288 159 M C 1.396 177.560 176.300 -0.227 0.000 1.224 159 M CA -0.071 55.124 55.300 -0.175 0.000 0.787 159 M CB 0.697 33.199 32.600 -0.163 0.000 1.368 159 M HN 0.042 nan 8.290 nan 0.000 0.511 160 Q N 0.482 120.140 119.800 -0.236 0.000 2.297 160 Q HA -0.138 4.203 4.340 0.000 0.000 0.208 160 Q C 1.766 177.591 176.000 -0.292 0.000 0.981 160 Q CA 1.455 57.087 55.803 -0.285 0.000 0.876 160 Q CB 0.206 28.785 28.738 -0.264 0.000 0.921 160 Q HN 0.590 nan 8.270 nan 0.000 0.446 161 V N 0.174 119.949 119.914 -0.231 0.000 2.392 161 V HA -0.263 3.857 4.120 0.000 0.000 0.249 161 V C 1.841 177.763 176.094 -0.286 0.000 1.059 161 V CA 1.725 63.895 62.300 -0.216 0.000 1.051 161 V CB -0.253 31.479 31.823 -0.151 0.000 0.658 161 V HN 0.492 nan 8.190 nan 0.000 0.455 162 L N -0.861 120.176 121.223 -0.311 0.000 2.191 162 L HA -0.123 4.217 4.340 0.000 0.000 0.212 162 L C 2.484 179.052 176.870 -0.504 0.000 1.103 162 L CA 1.187 55.792 54.840 -0.390 0.000 0.769 162 L CB -0.681 41.190 42.059 -0.313 0.000 0.908 162 L HN 0.255 nan 8.230 nan 0.000 0.438 163 V N -0.150 119.453 119.914 -0.519 0.000 2.287 163 V HA -0.321 3.800 4.120 0.000 0.000 0.248 163 V C 2.676 178.351 176.094 -0.697 0.000 1.053 163 V CA 2.331 64.226 62.300 -0.675 0.000 1.027 163 V CB -0.527 30.763 31.823 -0.887 0.000 0.646 163 V HN 0.635 nan 8.190 nan 0.000 0.447 164 S N -0.619 114.742 115.700 -0.566 0.000 2.496 164 S HA -0.041 4.429 4.470 0.000 0.000 0.224 164 S C 1.996 176.379 174.600 -0.361 0.000 0.996 164 S CA 0.437 58.447 58.200 -0.318 0.000 0.927 164 S CB -0.206 62.979 63.200 -0.026 0.000 0.774 164 S HN 0.561 nan 8.310 nan 0.000 0.524 165 R N 0.582 120.738 120.500 -0.574 0.000 2.066 165 R HA 0.122 4.462 4.340 0.000 0.000 0.232 165 R C 2.176 177.587 176.300 -1.482 0.000 1.131 165 R CA 1.743 57.255 56.100 -0.981 0.000 0.955 165 R CB -0.676 28.946 30.300 -1.130 0.000 0.851 165 R HN 0.432 nan 8.270 nan 0.000 0.432 166 I N 1.083 120.928 120.570 -1.207 0.000 2.151 166 I HA -0.337 3.833 4.170 0.000 0.000 0.243 166 I C 2.674 178.502 176.117 -0.481 0.000 1.080 166 I CA 1.582 62.370 61.300 -0.853 0.000 1.339 166 I CB -0.466 37.213 38.000 -0.534 0.000 1.039 166 I HN 0.220 nan 8.210 nan 0.000 0.409 167 A N 0.417 123.048 122.820 -0.315 0.000 1.883 167 A HA -0.270 4.050 4.320 0.000 0.000 0.217 167 A C 2.513 180.092 177.584 -0.009 0.000 1.186 167 A CA 2.500 54.515 52.037 -0.037 0.000 0.624 167 A CB -0.972 18.155 19.000 0.212 0.000 0.822 167 A HN 0.538 nan 8.150 nan 0.000 0.444 168 S N -1.597 114.044 115.700 -0.099 0.000 2.387 168 S HA -0.158 4.312 4.470 0.000 0.000 0.226 168 S C 1.791 176.483 174.600 0.152 0.000 1.026 168 S CA 1.170 59.373 58.200 0.005 0.000 0.972 168 S CB -0.647 62.539 63.200 -0.023 0.000 0.814 168 S HN 0.627 nan 8.310 nan 0.000 0.477 169 W N 1.807 123.067 121.300 -0.067 0.000 2.335 169 W HA 0.050 4.710 4.660 0.000 0.000 0.311 169 W C 2.571 179.204 176.519 0.190 0.000 1.213 169 W CA 0.559 57.904 57.345 0.000 0.000 1.274 169 W CB -1.413 27.694 29.460 -0.588 0.000 1.148 169 W HN 0.368 nan 8.180 nan 0.000 0.498 170 M N -0.023 119.739 119.600 0.270 0.000 2.086 170 M HA -0.166 4.314 4.480 0.000 0.000 0.261 170 M C 2.375 178.972 176.300 0.496 0.000 1.067 170 M CA 2.195 57.780 55.300 0.474 0.000 1.116 170 M CB -0.898 31.761 32.600 0.098 0.000 1.348 170 M HN -0.030 nan 8.290 nan 0.000 0.407 171 A N 0.003 123.005 122.820 0.302 0.000 1.877 171 A HA -0.163 4.157 4.320 0.000 0.000 0.216 171 A C 2.182 179.911 177.584 0.241 0.000 1.186 171 A CA 2.313 54.500 52.037 0.250 0.000 0.620 171 A CB -1.239 17.860 19.000 0.166 0.000 0.822 171 A HN 0.478 nan 8.150 nan 0.000 0.443 172 T N -1.483 113.206 114.554 0.225 0.000 2.652 172 T HA -0.223 4.127 4.350 0.000 0.000 0.267 172 T C 1.802 176.682 174.700 0.300 0.000 1.039 172 T CA 1.817 64.006 62.100 0.148 0.000 1.153 172 T CB -0.528 68.274 68.868 -0.110 0.000 0.863 172 T HN 0.520 nan 8.240 nan 0.000 0.428 173 Y N 1.287 121.864 120.300 0.462 0.000 2.081 173 Y HA -0.164 4.386 4.550 0.000 0.000 0.280 173 Y C 2.246 178.257 175.900 0.184 0.000 1.163 173 Y CA 1.089 59.470 58.100 0.468 0.000 1.135 173 Y CB -0.599 38.187 38.460 0.544 0.000 0.970 173 Y HN 0.040 nan 8.280 nan 0.000 0.498 174 L N 0.839 122.258 121.223 0.325 0.000 1.989 174 L HA -0.282 4.058 4.340 0.000 0.000 0.211 174 L C 1.784 178.707 176.870 0.089 0.000 1.071 174 L CA 2.287 57.220 54.840 0.155 0.000 0.749 174 L CB -1.403 40.836 42.059 0.299 0.000 0.890 174 L HN 0.344 nan 8.230 nan 0.000 0.431 175 N N -0.928 117.839 118.700 0.112 0.000 2.120 175 N HA -0.180 4.560 4.740 0.000 0.000 0.188 175 N C 1.262 176.742 175.510 -0.050 0.000 1.024 175 N CA 1.397 54.475 53.050 0.047 0.000 0.852 175 N CB -0.066 38.457 38.487 0.060 0.000 1.003 175 N HN 0.385 nan 8.380 nan 0.000 0.424 176 D N -0.574 119.760 120.400 -0.110 0.000 2.137 176 D HA -0.043 4.597 4.640 0.000 0.000 0.202 176 D C 1.588 177.622 176.300 -0.443 0.000 0.970 176 D CA 1.130 54.955 54.000 -0.291 0.000 0.837 176 D CB -0.096 40.474 40.800 -0.382 0.000 0.981 176 D HN 0.442 nan 8.370 nan 0.000 0.475 177 H N -0.922 117.912 119.070 -0.393 0.000 2.557 177 H HA 0.273 4.829 4.556 0.000 0.000 0.281 177 H C 1.903 176.990 175.328 -0.402 0.000 0.990 177 H CA 0.315 56.059 56.048 -0.506 0.000 1.278 177 H CB 1.055 30.221 29.762 -0.993 0.000 1.451 177 H HN 0.071 nan 8.280 nan 0.000 0.516 178 L N 0.085 121.178 121.223 -0.215 0.000 2.388 178 L HA 0.039 4.379 4.340 0.000 0.000 0.209 178 L C 2.423 179.251 176.870 -0.070 0.000 1.061 178 L CA 0.147 54.853 54.840 -0.223 0.000 0.834 178 L CB 0.147 42.025 42.059 -0.301 0.000 1.029 178 L HN -0.020 nan 8.230 nan 0.000 0.473 179 E N 1.008 121.197 120.200 -0.019 0.000 2.086 179 E HA -0.217 4.133 4.350 0.000 0.000 0.200 179 E C -0.394 176.206 176.600 -0.001 0.000 1.012 179 E CA 1.920 58.335 56.400 0.025 0.000 0.812 179 E CB -1.240 28.488 29.700 0.047 0.000 0.743 179 E HN 0.348 nan 8.360 nan 0.000 0.453 180 P HA -0.164 nan 4.420 nan 0.000 0.215 180 P C 1.275 178.560 177.300 -0.024 0.000 1.157 180 P CA 1.222 64.305 63.100 -0.029 0.000 0.868 180 P CB -0.441 31.234 31.700 -0.042 0.000 0.788 181 W N 0.559 121.747 121.300 -0.187 0.000 2.318 181 W HA -0.196 4.464 4.660 0.000 0.000 0.313 181 W C 2.086 178.445 176.519 -0.266 0.000 1.221 181 W CA 1.517 58.722 57.345 -0.234 0.000 1.266 181 W CB -0.854 28.422 29.460 -0.308 0.000 1.150 181 W HN -0.205 nan 8.180 nan 0.000 0.496 182 I N 0.183 120.729 120.570 -0.040 0.000 2.226 182 I HA -0.359 3.812 4.170 0.000 0.000 0.245 182 I C 2.566 178.568 176.117 -0.192 0.000 1.100 182 I CA 1.249 62.429 61.300 -0.199 0.000 1.374 182 I CB -0.714 37.174 38.000 -0.187 0.000 1.057 182 I HN 0.026 nan 8.210 nan 0.000 0.413 183 Q N 0.663 120.393 119.800 -0.116 0.000 2.079 183 Q HA -0.230 4.110 4.340 0.000 0.000 0.200 183 Q C 2.029 177.952 176.000 -0.130 0.000 0.974 183 Q CA 1.894 57.654 55.803 -0.072 0.000 0.840 183 Q CB -0.356 28.362 28.738 -0.032 0.000 0.898 183 Q HN 0.719 nan 8.270 nan 0.000 0.430 184 E N -0.640 119.430 120.200 -0.217 0.000 2.299 184 E HA -0.056 4.295 4.350 0.000 0.000 0.193 184 E C 0.706 177.091 176.600 -0.359 0.000 0.998 184 E CA 0.513 56.764 56.400 -0.248 0.000 0.851 184 E CB -0.034 29.530 29.700 -0.227 0.000 0.795 184 E HN 0.176 nan 8.360 nan 0.000 0.492 185 N N 0.553 118.890 118.700 -0.604 0.000 2.322 185 N HA 0.080 4.820 4.740 0.000 0.000 0.216 185 N C 0.271 175.664 175.510 -0.196 0.000 1.144 185 N CA 0.733 53.392 53.050 -0.651 0.000 0.830 185 N CB 1.248 38.786 38.487 -1.581 0.000 1.034 185 N HN 0.450 nan 8.380 nan 0.000 0.484 186 G N 0.029 108.774 108.800 -0.092 0.000 2.148 186 G HA2 -0.137 3.823 3.960 0.000 0.000 0.203 186 G HA3 -0.137 3.823 3.960 0.000 0.000 0.203 186 G C 0.484 175.445 174.900 0.101 0.000 0.993 186 G CA 0.080 45.197 45.100 0.029 0.000 0.661 186 G HN 0.692 nan 8.290 nan 0.000 0.518 187 G N -1.656 107.210 108.800 0.110 0.000 2.804 187 G HA2 -0.169 3.792 3.960 0.000 0.000 0.230 187 G HA3 -0.169 3.792 3.960 0.000 0.000 0.230 187 G C 0.717 175.761 174.900 0.240 0.000 1.386 187 G CA 0.476 45.666 45.100 0.151 0.000 0.875 187 G HN 0.994 nan 8.290 nan 0.000 0.557 188 W N -0.623 120.835 121.300 0.262 0.000 2.421 188 W HA 0.087 4.747 4.660 0.000 0.000 0.270 188 W C 2.253 178.820 176.519 0.080 0.000 1.233 188 W CA 1.084 58.531 57.345 0.169 0.000 1.226 188 W CB 0.014 29.559 29.460 0.142 0.000 1.121 188 W HN 0.778 nan 8.180 nan 0.000 0.579 189 D N -0.789 119.777 120.400 0.277 0.000 2.144 189 D HA -0.163 4.477 4.640 0.000 0.000 0.199 189 D C 1.976 178.317 176.300 0.069 0.000 0.984 189 D CA 1.828 55.922 54.000 0.157 0.000 0.834 189 D CB -0.161 40.710 40.800 0.118 0.000 0.955 189 D HN -0.118 nan 8.370 nan 0.000 0.465 190 T N -0.547 114.034 114.554 0.044 0.000 2.867 190 T HA -0.104 4.247 4.350 0.000 0.000 0.268 190 T C 1.527 176.081 174.700 -0.244 0.000 1.057 190 T CA 0.816 62.897 62.100 -0.031 0.000 1.136 190 T CB -0.495 68.423 68.868 0.084 0.000 0.874 190 T HN 0.249 nan 8.240 nan 0.000 0.466 191 F N 2.160 121.716 119.950 -0.657 0.000 2.134 191 F HA -0.133 4.395 4.527 0.001 0.000 0.299 191 F C 2.109 177.780 175.800 -0.216 0.000 1.097 191 F CA 0.801 58.281 58.000 -0.866 0.000 1.264 191 F CB -0.622 37.735 39.000 -1.073 0.000 1.001 191 F HN -0.079 nan 8.300 nan 0.000 0.479 192 V N 1.036 120.845 119.914 -0.174 0.000 2.287 192 V HA -0.335 3.785 4.120 0.000 0.000 0.248 192 V C 2.167 178.143 176.094 -0.196 0.000 1.053 192 V CA 2.251 64.443 62.300 -0.181 0.000 1.027 192 V CB -0.889 30.935 31.823 0.001 0.000 0.646 192 V HN 0.321 nan 8.190 nan 0.000 0.447 193 D N 0.054 120.371 120.400 -0.137 0.000 2.158 193 D HA -0.171 4.469 4.640 0.000 0.000 0.197 193 D C 2.156 178.370 176.300 -0.144 0.000 0.995 193 D CA 1.312 55.248 54.000 -0.107 0.000 0.846 193 D CB -0.187 40.576 40.800 -0.061 0.000 0.941 193 D HN 0.350 nan 8.370 nan 0.000 0.456 194 L N -0.961 120.138 121.223 -0.207 0.000 2.023 194 L HA -0.143 4.198 4.340 0.000 0.000 0.205 194 L C 1.926 178.591 176.870 -0.342 0.000 1.073 194 L CA 1.166 55.854 54.840 -0.252 0.000 0.745 194 L CB -0.221 41.703 42.059 -0.225 0.000 0.900 194 L HN 0.063 nan 8.230 nan 0.000 0.435 195 Y N -0.823 119.180 120.300 -0.496 0.000 2.444 195 Y HA 0.253 4.803 4.550 0.001 0.000 0.249 195 Y C 1.553 177.263 175.900 -0.317 0.000 1.134 195 Y CA -0.313 57.538 58.100 -0.416 0.000 1.261 195 Y CB -0.006 38.083 38.460 -0.620 0.000 1.143 195 Y HN 0.007 nan 8.280 nan 0.000 0.523 196 G N 0.000 108.695 108.800 -0.175 0.000 5.446 196 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 196 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 196 G CA 0.000 45.042 45.100 -0.096 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925