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_C 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 0.000 174.646 174.600 0.076 0.000 1.055 2 S CA 0.000 58.244 58.200 0.074 0.000 1.107 2 S CB 0.000 63.254 63.200 0.091 0.000 0.593 3 Q N 1.264 121.097 119.800 0.056 0.000 2.291 3 Q HA -0.072 4.266 4.340 -0.003 0.000 0.205 3 Q C 1.567 177.595 176.000 0.047 0.000 0.970 3 Q CA 2.033 57.862 55.803 0.043 0.000 0.876 3 Q CB -0.240 28.513 28.738 0.025 0.000 0.935 3 Q HN 0.910 nan 8.270 nan 0.000 0.455 4 S N -0.609 115.126 115.700 0.058 0.000 2.486 4 S HA 0.056 4.524 4.470 -0.003 0.000 0.220 4 S C 1.404 176.036 174.600 0.053 0.000 1.011 4 S CA 0.198 58.421 58.200 0.039 0.000 0.921 4 S CB -0.025 63.190 63.200 0.024 0.000 0.785 4 S HN 0.340 nan 8.310 nan 0.000 0.517 5 N N 2.196 120.975 118.700 0.133 0.000 2.244 5 N HA -0.023 4.716 4.740 -0.003 0.000 0.183 5 N C 1.806 177.433 175.510 0.194 0.000 1.016 5 N CA 0.912 54.092 53.050 0.216 0.000 0.866 5 N CB -0.430 38.237 38.487 0.300 0.000 0.980 5 N HN 0.566 nan 8.380 nan 0.000 0.430 6 R N 1.381 121.964 120.500 0.138 0.000 2.075 6 R HA -0.062 4.276 4.340 -0.003 0.000 0.232 6 R C 1.910 178.265 176.300 0.091 0.000 1.126 6 R CA 1.198 57.369 56.100 0.119 0.000 0.963 6 R CB -0.034 30.314 30.300 0.079 0.000 0.858 6 R HN 0.241 nan 8.270 nan 0.000 0.435 7 E N 0.447 120.677 120.200 0.050 0.000 2.051 7 E HA -0.194 4.155 4.350 -0.003 0.000 0.192 7 E C 2.090 178.704 176.600 0.023 0.000 0.991 7 E CA 1.320 57.725 56.400 0.009 0.000 0.799 7 E CB -0.056 29.634 29.700 -0.016 0.000 0.748 7 E HN 0.369 nan 8.360 nan 0.000 0.449 8 L N 0.173 121.408 121.223 0.019 0.000 2.042 8 L HA -0.210 4.128 4.340 -0.003 0.000 0.210 8 L C 2.523 179.539 176.870 0.244 0.000 1.076 8 L CA 0.795 55.641 54.840 0.011 0.000 0.749 8 L CB -0.444 41.539 42.059 -0.127 0.000 0.893 8 L HN 0.117 nan 8.230 nan 0.000 0.432 9 V N -0.809 119.317 119.914 0.353 0.000 2.343 9 V HA -0.235 3.883 4.120 -0.003 0.000 0.247 9 V C 2.373 178.691 176.094 0.374 0.000 1.051 9 V CA 1.495 64.062 62.300 0.445 0.000 1.036 9 V CB -0.077 31.924 31.823 0.296 0.000 0.654 9 V HN 0.185 nan 8.190 nan 0.000 0.451 10 V N 0.224 120.274 119.914 0.227 0.000 2.379 10 V HA -0.247 3.871 4.120 -0.003 0.000 0.245 10 V C 2.391 178.578 176.094 0.154 0.000 1.044 10 V CA 2.276 64.657 62.300 0.135 0.000 1.036 10 V CB -0.585 31.141 31.823 -0.162 0.000 0.664 10 V HN 0.699 nan 8.190 nan 0.000 0.453 11 D N -0.537 119.932 120.400 0.117 0.000 2.123 11 D HA -0.245 4.393 4.640 -0.003 0.000 0.196 11 D C 2.095 178.524 176.300 0.215 0.000 0.992 11 D CA 1.585 55.649 54.000 0.107 0.000 0.833 11 D CB 0.011 40.838 40.800 0.045 0.000 0.954 11 D HN 0.435 nan 8.370 nan 0.000 0.455 12 F N 1.139 121.185 119.950 0.161 0.000 2.206 12 F HA -0.009 4.516 4.527 -0.003 0.000 0.298 12 F C 2.236 178.210 175.800 0.290 0.000 1.090 12 F CA 0.790 58.914 58.000 0.207 0.000 1.323 12 F CB -0.173 38.936 39.000 0.181 0.000 1.028 12 F HN -0.093 nan 8.300 nan 0.000 0.492 13 L N -0.887 120.571 121.223 0.390 0.000 2.109 13 L HA -0.156 4.182 4.340 -0.003 0.000 0.207 13 L C 2.496 179.506 176.870 0.232 0.000 1.086 13 L CA 1.122 56.124 54.840 0.269 0.000 0.760 13 L CB -0.893 41.367 42.059 0.334 0.000 0.910 13 L HN 0.049 nan 8.230 nan 0.000 0.437 14 S N -0.799 115.132 115.700 0.384 0.000 2.368 14 S HA -0.232 4.236 4.470 -0.003 0.000 0.225 14 S C 1.879 176.585 174.600 0.177 0.000 1.030 14 S CA 1.260 59.664 58.200 0.340 0.000 0.999 14 S CB -0.383 62.968 63.200 0.253 0.000 0.844 14 S HN 0.422 nan 8.310 nan 0.000 0.459 15 Y N 2.418 122.711 120.300 -0.012 0.000 2.181 15 Y HA -0.076 4.473 4.550 -0.003 0.000 0.288 15 Y C 2.036 177.851 175.900 -0.142 0.000 1.146 15 Y CA 1.389 59.435 58.100 -0.090 0.000 1.164 15 Y CB -0.121 38.252 38.460 -0.144 0.000 0.982 15 Y HN 0.002 nan 8.280 nan 0.000 0.515 16 K N 0.198 120.422 120.400 -0.292 0.000 2.103 16 K HA -0.085 4.234 4.320 -0.003 0.000 0.204 16 K C 2.170 178.668 176.600 -0.170 0.000 1.052 16 K CA 1.169 57.253 56.287 -0.337 0.000 0.945 16 K CB -0.535 31.800 32.500 -0.275 0.000 0.722 16 K HN 0.406 nan 8.250 nan 0.000 0.443 17 L N 0.772 121.956 121.223 -0.064 0.000 1.976 17 L HA -0.207 4.131 4.340 -0.003 0.000 0.209 17 L C 2.756 179.636 176.870 0.016 0.000 1.071 17 L CA 1.494 56.352 54.840 0.030 0.000 0.746 17 L CB -0.658 41.422 42.059 0.035 0.000 0.890 17 L HN 0.202 nan 8.230 nan 0.000 0.432 18 S N -0.550 115.137 115.700 -0.022 0.000 2.374 18 S HA -0.339 4.129 4.470 -0.003 0.000 0.227 18 S C 2.020 176.532 174.600 -0.146 0.000 1.037 18 S CA 1.988 60.157 58.200 -0.051 0.000 1.024 18 S CB -0.345 62.847 63.200 -0.013 0.000 0.861 18 S HN 0.488 nan 8.310 nan 0.000 0.456 19 Q N 0.125 119.763 119.800 -0.271 0.000 2.181 19 Q HA -0.112 4.226 4.340 -0.003 0.000 0.205 19 Q C 1.104 176.980 176.000 -0.207 0.000 0.980 19 Q CA 1.296 56.910 55.803 -0.314 0.000 0.862 19 Q CB -0.034 28.389 28.738 -0.524 0.000 0.905 19 Q HN 0.445 nan 8.270 nan 0.000 0.429 20 K N -1.065 119.224 120.400 -0.185 0.000 2.397 20 K HA 0.159 4.477 4.320 -0.003 0.000 0.202 20 K C 0.543 176.894 176.600 -0.415 0.000 1.022 20 K CA 0.598 56.759 56.287 -0.210 0.000 1.141 20 K CB 1.038 33.486 32.500 -0.087 0.000 0.857 20 K HN 0.375 nan 8.250 nan 0.000 0.514 21 G N 1.406 110.020 108.800 -0.311 0.000 2.137 21 G HA2 -0.275 3.684 3.960 -0.003 0.000 0.237 21 G HA3 -0.275 3.684 3.960 -0.003 0.000 0.237 21 G C -0.361 174.327 174.900 -0.354 0.000 1.002 21 G CA 0.176 45.080 45.100 -0.326 0.000 0.702 21 G HN 0.221 nan 8.290 nan 0.000 0.515 22 Y N 0.322 120.588 120.300 -0.057 0.000 0.000 22 Y HA 0.794 5.343 4.550 -0.001 0.000 0.000 22 Y C 0.867 176.744 175.900 -0.038 0.000 0.000 22 Y CA -0.708 57.358 58.100 -0.058 0.000 0.000 22 Y CB 1.736 40.146 38.460 -0.083 0.000 0.000 22 Y HN 0.480 nan 8.280 nan 0.000 0.000 23 S N -1.323 114.477 115.700 0.166 0.000 2.697 23 S HA 0.192 4.660 4.470 -0.003 0.000 0.289 23 S C 0.066 174.713 174.600 0.078 0.000 1.149 23 S CA -1.011 57.262 58.200 0.121 0.000 0.850 23 S CB 1.234 64.503 63.200 0.115 0.000 1.151 23 S HN 0.885 nan 8.310 nan 0.000 0.491 24 W N 2.475 123.763 121.300 -0.020 0.000 2.335 24 W HA -0.032 4.626 4.660 -0.003 0.000 0.311 24 W C 0.321 176.792 176.519 -0.080 0.000 1.213 24 W CA 2.172 59.489 57.345 -0.046 0.000 1.274 24 W CB -0.578 28.865 29.460 -0.028 0.000 1.148 24 W HN 0.902 nan 8.180 nan 0.000 0.498 25 S N -1.972 113.800 115.700 0.118 0.000 2.607 25 S HA 0.172 4.641 4.470 -0.003 0.000 0.273 25 S C 0.465 174.995 174.600 -0.116 0.000 1.148 25 S CA -0.368 57.828 58.200 -0.008 0.000 0.833 25 S CB 1.294 64.580 63.200 0.143 0.000 1.130 25 S HN 0.282 nan 8.310 nan 0.000 0.470 26 Q N -0.257 119.336 119.800 -0.346 0.000 2.368 26 Q HA -0.065 4.273 4.340 -0.003 0.000 0.210 26 Q C -0.135 175.639 176.000 -0.376 0.000 0.982 26 Q CA 1.677 57.195 55.803 -0.475 0.000 0.884 26 Q CB -0.696 27.619 28.738 -0.705 0.000 0.933 26 Q HN 0.697 nan 8.270 nan 0.000 0.460 27 F N 0.293 120.267 119.950 0.040 0.000 2.781 27 F HA 0.263 4.788 4.527 -0.003 0.000 0.322 27 F C 0.733 176.558 175.800 0.041 0.000 1.108 27 F CA -0.576 57.445 58.000 0.034 0.000 1.179 27 F CB 0.665 39.681 39.000 0.028 0.000 1.072 27 F HN 0.029 nan 8.300 nan 0.000 0.545 28 S N -1.045 114.768 115.700 0.189 0.000 2.768 28 S HA 0.198 4.666 4.470 -0.003 0.000 0.246 28 S C -0.160 174.507 174.600 0.111 0.000 1.006 28 S CA -0.357 57.934 58.200 0.152 0.000 1.075 28 S CB -0.591 62.708 63.200 0.165 0.000 0.786 28 S HN 0.030 nan 8.310 nan 0.000 0.468 74 S N 0.435 116.139 115.700 0.008 0.000 2.558 74 S HA 0.262 4.730 4.470 -0.003 0.000 0.287 74 S C 0.299 174.904 174.600 0.009 0.000 1.321 74 S CA -0.257 57.949 58.200 0.009 0.000 1.048 74 S CB -0.463 62.744 63.200 0.012 0.000 0.844 74 S HN 0.895 nan 8.310 nan 0.000 0.512 75 L N 2.737 123.965 121.223 0.008 0.000 2.417 75 L HA 0.309 4.648 4.340 -0.003 0.000 0.268 75 L C 1.091 177.966 176.870 0.009 0.000 1.158 75 L CA -0.447 54.398 54.840 0.008 0.000 0.819 75 L CB 0.408 42.472 42.059 0.007 0.000 1.112 75 L HN 0.521 nan 8.230 nan 0.000 0.458 76 D N 2.554 122.959 120.400 0.008 0.000 2.268 76 D HA -0.233 4.405 4.640 -0.003 0.000 0.189 76 D C 0.780 177.086 176.300 0.010 0.000 1.010 76 D CA 2.154 56.160 54.000 0.009 0.000 0.862 76 D CB -0.306 40.498 40.800 0.007 0.000 0.943 76 D HN 0.786 nan 8.370 nan 0.000 0.451 77 A N -0.340 122.485 122.820 0.009 0.000 2.388 77 A HA 0.579 4.897 4.320 -0.003 0.000 0.257 77 A C 0.305 177.896 177.584 0.012 0.000 1.095 77 A CA 0.125 52.168 52.037 0.010 0.000 0.791 77 A CB 0.547 19.552 19.000 0.008 0.000 1.029 77 A HN 0.250 nan 8.150 nan 0.000 0.489 78 R N -0.553 119.955 120.500 0.014 0.000 4.254 78 R HA 0.180 4.518 4.340 -0.003 0.000 0.230 78 R C -1.620 174.693 176.300 0.021 0.000 0.890 78 R CA 0.029 56.139 56.100 0.017 0.000 0.818 78 R CB -0.178 30.132 30.300 0.017 0.000 1.403 78 R HN 0.882 nan 8.270 nan 0.000 0.503 79 E N 1.078 121.293 120.200 0.026 0.000 2.647 79 E HA 0.331 4.680 4.350 -0.003 0.000 0.387 79 E C -1.015 175.612 176.600 0.044 0.000 0.996 79 E CA -0.082 56.339 56.400 0.034 0.000 0.735 79 E CB 0.739 30.458 29.700 0.032 0.000 1.559 79 E HN 0.452 nan 8.360 nan 0.000 0.385 80 V N 1.361 121.304 119.914 0.049 0.000 6.149 80 V HA 0.616 4.734 4.120 -0.003 0.000 0.279 80 V C 0.601 176.743 176.094 0.079 0.000 1.601 80 V CA 0.141 62.477 62.300 0.060 0.000 0.658 80 V CB 1.045 32.895 31.823 0.045 0.000 1.462 80 V HN 0.616 nan 8.190 nan 0.000 0.397 81 I N -0.849 119.766 120.570 0.075 0.000 4.193 81 I HA 0.483 4.651 4.170 -0.003 0.000 0.287 81 I C -2.076 174.095 176.117 0.090 0.000 1.175 81 I CA -0.292 61.069 61.300 0.101 0.000 1.320 81 I CB 1.202 39.281 38.000 0.132 0.000 1.523 81 I HN 0.583 nan 8.210 nan 0.000 0.450 82 P HA 0.374 nan 4.420 nan 0.000 0.301 82 P C 0.268 177.565 177.300 -0.006 0.000 1.337 82 P CA -0.497 62.615 63.100 0.022 0.000 0.889 82 P CB 1.679 33.390 31.700 0.017 0.000 1.050 83 M N 2.919 122.501 119.600 -0.029 0.000 2.143 83 M HA -0.235 4.244 4.480 -0.003 0.000 0.258 83 M C 1.795 178.053 176.300 -0.070 0.000 1.071 83 M CA 2.421 57.678 55.300 -0.071 0.000 1.088 83 M CB -1.139 31.420 32.600 -0.068 0.000 1.360 83 M HN 0.533 nan 8.290 nan 0.000 0.404 84 A N -0.996 121.799 122.820 -0.042 0.000 1.930 84 A HA 0.057 4.376 4.320 -0.003 0.000 0.217 84 A C 2.283 179.845 177.584 -0.036 0.000 1.175 84 A CA 1.830 53.843 52.037 -0.040 0.000 0.627 84 A CB -1.171 17.813 19.000 -0.027 0.000 0.815 84 A HN 0.576 nan 8.150 nan 0.000 0.443 85 A N -0.682 122.127 122.820 -0.018 0.000 1.968 85 A HA 0.104 4.422 4.320 -0.003 0.000 0.217 85 A C 2.157 179.749 177.584 0.014 0.000 1.169 85 A CA 1.490 53.527 52.037 -0.001 0.000 0.638 85 A CB -0.687 18.322 19.000 0.015 0.000 0.812 85 A HN 0.338 nan 8.150 nan 0.000 0.446 86 V N 0.096 120.005 119.914 -0.008 0.000 2.427 86 V HA -0.244 3.875 4.120 -0.003 0.000 0.248 86 V C 2.404 178.443 176.094 -0.091 0.000 1.051 86 V CA 2.302 64.590 62.300 -0.021 0.000 1.048 86 V CB -0.611 31.080 31.823 -0.219 0.000 0.666 86 V HN 0.531 nan 8.190 nan 0.000 0.456 87 K N -0.345 119.980 120.400 -0.125 0.000 2.097 87 K HA -0.213 4.106 4.320 -0.003 0.000 0.205 87 K C 2.279 178.827 176.600 -0.086 0.000 1.050 87 K CA 1.408 57.619 56.287 -0.128 0.000 0.938 87 K CB -0.135 32.300 32.500 -0.109 0.000 0.718 87 K HN 0.325 nan 8.250 nan 0.000 0.442 88 Q N 0.765 120.527 119.800 -0.062 0.000 2.049 88 Q HA -0.027 4.312 4.340 -0.003 0.000 0.198 88 Q C 1.880 177.878 176.000 -0.003 0.000 0.971 88 Q CA 1.765 57.531 55.803 -0.063 0.000 0.833 88 Q CB -0.265 28.446 28.738 -0.046 0.000 0.896 88 Q HN 0.269 nan 8.270 nan 0.000 0.434 89 A N 0.308 123.161 122.820 0.055 0.000 1.908 89 A HA -0.181 4.137 4.320 -0.003 0.000 0.218 89 A C 2.000 179.733 177.584 0.247 0.000 1.181 89 A CA 1.661 53.768 52.037 0.116 0.000 0.627 89 A CB -0.927 18.134 19.000 0.102 0.000 0.818 89 A HN 0.465 nan 8.150 nan 0.000 0.445 90 L N -0.291 121.087 121.223 0.258 0.000 2.056 90 L HA -0.094 4.244 4.340 -0.003 0.000 0.207 90 L C 2.448 179.471 176.870 0.254 0.000 1.078 90 L CA 1.831 56.752 54.840 0.134 0.000 0.749 90 L CB -0.760 41.106 42.059 -0.321 0.000 0.901 90 L HN 0.367 nan 8.230 nan 0.000 0.433 91 R N -0.328 120.289 120.500 0.194 0.000 2.094 91 R HA -0.220 4.118 4.340 -0.003 0.000 0.239 91 R C 2.135 178.570 176.300 0.224 0.000 1.137 91 R CA 2.190 58.351 56.100 0.101 0.000 0.943 91 R CB -0.456 29.569 30.300 -0.458 0.000 0.850 91 R HN 0.526 nan 8.270 nan 0.000 0.433 92 E N 0.049 120.341 120.200 0.154 0.000 2.051 92 E HA -0.168 4.180 4.350 -0.003 0.000 0.192 92 E C 2.050 178.815 176.600 0.275 0.000 0.991 92 E CA 1.153 57.664 56.400 0.184 0.000 0.799 92 E CB -0.146 29.629 29.700 0.125 0.000 0.748 92 E HN 0.391 nan 8.360 nan 0.000 0.449 93 A N 1.172 124.177 122.820 0.307 0.000 1.969 93 A HA -0.069 4.249 4.320 -0.003 0.000 0.218 93 A C 2.372 180.217 177.584 0.434 0.000 1.169 93 A CA 1.575 53.837 52.037 0.375 0.000 0.635 93 A CB -0.904 18.273 19.000 0.294 0.000 0.810 93 A HN 0.350 nan 8.150 nan 0.000 0.445 94 G N -0.343 108.744 108.800 0.478 0.000 2.394 94 G HA2 -0.164 3.794 3.960 -0.003 0.000 0.215 94 G HA3 -0.164 3.794 3.960 -0.003 0.000 0.215 94 G C 1.130 176.371 174.900 0.569 0.000 1.165 94 G CA 1.093 46.570 45.100 0.628 0.000 0.784 94 G HN 0.433 nan 8.290 nan 0.000 0.535 95 D N 0.585 121.260 120.400 0.458 0.000 2.097 95 D HA -0.051 4.587 4.640 -0.003 0.000 0.197 95 D C 2.486 178.964 176.300 0.297 0.000 0.984 95 D CA 0.794 55.001 54.000 0.344 0.000 0.826 95 D CB -0.114 40.862 40.800 0.292 0.000 0.973 95 D HN 0.103 nan 8.370 nan 0.000 0.460 96 E N 0.255 120.633 120.200 0.297 0.000 2.058 96 E HA -0.151 4.197 4.350 -0.003 0.000 0.194 96 E C 1.917 178.667 176.600 0.250 0.000 0.997 96 E CA 0.318 56.860 56.400 0.236 0.000 0.801 96 E CB -0.718 29.136 29.700 0.257 0.000 0.746 96 E HN 0.319 nan 8.360 nan 0.000 0.450 97 F N 1.758 121.863 119.950 0.259 0.000 2.091 97 F HA -0.234 4.293 4.527 -0.001 0.000 0.299 97 F C 2.345 178.310 175.800 0.275 0.000 1.103 97 F CA 2.156 60.343 58.000 0.312 0.000 1.228 97 F CB -0.056 39.173 39.000 0.383 0.000 0.984 97 F HN 0.082 nan 8.300 nan 0.000 0.477 98 E N 0.133 120.615 120.200 0.470 0.000 2.150 98 E HA -0.179 4.169 4.350 -0.003 0.000 0.193 98 E C 2.230 178.889 176.600 0.098 0.000 0.985 98 E CA 1.076 57.663 56.400 0.311 0.000 0.814 98 E CB -0.220 29.693 29.700 0.355 0.000 0.752 98 E HN 0.524 nan 8.360 nan 0.000 0.466 99 L N 0.261 121.528 121.223 0.073 0.000 2.275 99 L HA -0.102 4.237 4.340 -0.003 0.000 0.215 99 L C 2.639 179.446 176.870 -0.104 0.000 1.119 99 L CA 0.858 55.699 54.840 0.001 0.000 0.790 99 L CB -0.154 41.922 42.059 0.027 0.000 0.919 99 L HN 0.046 nan 8.230 nan 0.000 0.443 100 R N -0.319 120.047 120.500 -0.223 0.000 2.156 100 R HA -0.059 4.279 4.340 -0.003 0.000 0.207 100 R C -0.087 175.835 176.300 -0.631 0.000 1.040 100 R CA 0.938 56.763 56.100 -0.460 0.000 1.013 100 R CB 0.031 29.974 30.300 -0.596 0.000 0.931 100 R HN 0.134 nan 8.270 nan 0.000 0.465 101 Y N 2.398 122.504 120.300 -0.323 0.000 2.919 101 Y HA 0.308 4.858 4.550 -0.000 0.000 0.341 101 Y C 0.801 176.563 175.900 -0.230 0.000 1.045 101 Y CA -1.133 56.758 58.100 -0.348 0.000 1.218 101 Y CB 0.613 38.695 38.460 -0.630 0.000 1.137 101 Y HN 0.057 nan 8.280 nan 0.000 0.577 102 R N 0.259 120.738 120.500 -0.035 0.000 2.189 102 R HA -0.310 4.029 4.340 -0.003 0.000 0.252 102 R C 0.978 177.277 176.300 -0.002 0.000 1.134 102 R CA 2.219 58.312 56.100 -0.012 0.000 0.954 102 R CB -0.157 30.136 30.300 -0.011 0.000 0.890 102 R HN 0.416 nan 8.270 nan 0.000 0.443 103 R N -0.098 120.390 120.500 -0.020 0.000 2.040 103 R HA 0.172 4.511 4.340 -0.003 0.000 0.219 103 R C 1.938 178.195 176.300 -0.071 0.000 1.216 103 R CA 1.795 57.881 56.100 -0.023 0.000 0.952 103 R CB -0.372 29.912 30.300 -0.027 0.000 0.833 103 R HN 0.517 nan 8.270 nan 0.000 0.456 104 A N -1.543 121.175 122.820 -0.170 0.000 4.414 104 A HA -0.239 4.079 4.320 -0.003 0.000 0.259 104 A C 1.028 178.259 177.584 -0.590 0.000 0.774 104 A CA 2.132 53.903 52.037 -0.443 0.000 1.184 104 A CB -1.868 16.735 19.000 -0.660 0.000 1.070 104 A HN 0.416 nan 8.150 nan 0.000 0.747 105 F N -1.387 118.631 119.950 0.112 0.000 2.899 105 F HA 0.357 4.883 4.527 -0.001 0.000 0.337 105 F C 1.787 177.643 175.800 0.092 0.000 1.129 105 F CA 0.347 58.393 58.000 0.077 0.000 1.128 105 F CB -0.287 38.836 39.000 0.205 0.000 1.154 105 F HN 0.102 nan 8.300 nan 0.000 0.531 106 S N 0.657 116.461 115.700 0.173 0.000 2.378 106 S HA -0.249 4.219 4.470 -0.003 0.000 0.229 106 S C 1.863 176.531 174.600 0.114 0.000 1.052 106 S CA 2.333 60.616 58.200 0.139 0.000 1.084 106 S CB -0.255 62.992 63.200 0.078 0.000 0.950 106 S HN 0.410 nan 8.310 nan 0.000 0.440 107 D N 0.660 121.099 120.400 0.066 0.000 2.160 107 D HA -0.167 4.471 4.640 -0.003 0.000 0.189 107 D C 1.941 178.273 176.300 0.054 0.000 1.003 107 D CA 1.326 55.349 54.000 0.039 0.000 0.846 107 D CB -0.399 40.400 40.800 -0.001 0.000 0.949 107 D HN 0.266 nan 8.370 nan 0.000 0.446 108 L N 1.042 122.298 121.223 0.055 0.000 2.017 108 L HA -0.128 4.210 4.340 -0.003 0.000 0.208 108 L C 2.740 179.734 176.870 0.206 0.000 1.073 108 L CA 1.590 56.439 54.840 0.015 0.000 0.745 108 L CB -1.459 40.444 42.059 -0.261 0.000 0.894 108 L HN 0.039 nan 8.230 nan 0.000 0.432 109 T N -1.032 113.723 114.554 0.335 0.000 2.674 109 T HA -0.145 4.203 4.350 -0.003 0.000 0.265 109 T C 1.999 176.828 174.700 0.215 0.000 1.039 109 T CA 1.665 63.963 62.100 0.331 0.000 1.150 109 T CB -0.268 68.786 68.868 0.310 0.000 0.864 109 T HN 0.278 nan 8.240 nan 0.000 0.427 110 S N 1.346 117.146 115.700 0.167 0.000 2.440 110 S HA -0.140 4.328 4.470 -0.003 0.000 0.238 110 S C 2.098 176.771 174.600 0.122 0.000 1.010 110 S CA 0.901 59.180 58.200 0.132 0.000 0.972 110 S CB -0.315 62.934 63.200 0.082 0.000 0.774 110 S HN 0.489 nan 8.310 nan 0.000 0.501 111 Q N 0.237 120.105 119.800 0.113 0.000 2.083 111 Q HA 0.079 4.417 4.340 -0.003 0.000 0.198 111 Q C 2.192 178.256 176.000 0.107 0.000 0.969 111 Q CA 0.803 56.654 55.803 0.079 0.000 0.838 111 Q CB -0.130 28.630 28.738 0.037 0.000 0.900 111 Q HN 0.470 nan 8.270 nan 0.000 0.436 112 L N -0.309 121.006 121.223 0.154 0.000 2.044 112 L HA -0.134 4.205 4.340 -0.003 0.000 0.205 112 L C 0.738 177.717 176.870 0.182 0.000 1.075 112 L CA 0.770 55.703 54.840 0.156 0.000 0.747 112 L CB -0.233 41.949 42.059 0.204 0.000 0.903 112 L HN 0.544 nan 8.230 nan 0.000 0.435 113 H N 1.003 120.121 119.070 0.080 0.000 2.499 113 H HA -0.225 4.329 4.556 -0.003 0.000 0.321 113 H C 0.017 175.380 175.328 0.058 0.000 1.026 113 H CA 0.039 56.122 56.048 0.058 0.000 1.077 113 H CB -1.172 28.615 29.762 0.042 0.000 1.612 113 H HN 0.329 nan 8.280 nan 0.000 0.374 114 I N 3.454 123.950 120.570 -0.124 0.000 2.683 114 I HA 0.038 4.206 4.170 -0.003 0.000 0.286 114 I C 0.901 176.881 176.117 -0.229 0.000 1.175 114 I CA 1.157 62.404 61.300 -0.089 0.000 1.429 114 I CB 0.546 38.550 38.000 0.008 0.000 1.371 114 I HN 0.577 nan 8.210 nan 0.000 0.569 115 T N 3.271 117.745 114.554 -0.133 0.000 2.831 115 T HA 0.510 4.858 4.350 -0.003 0.000 0.287 115 T C -2.106 172.573 174.700 -0.035 0.000 1.070 115 T CA -1.463 60.563 62.100 -0.122 0.000 1.010 115 T CB 1.395 70.193 68.868 -0.118 0.000 1.264 115 T HN 0.291 nan 8.240 nan 0.000 0.532 116 P HA 0.080 nan 4.420 nan 0.000 0.226 116 P C 1.423 178.739 177.300 0.027 0.000 1.146 116 P CA 0.943 64.032 63.100 -0.019 0.000 0.773 116 P CB -0.348 31.331 31.700 -0.036 0.000 0.772 117 G N -1.607 107.213 108.800 0.033 0.000 2.683 117 G HA2 -0.048 3.911 3.960 -0.003 0.000 0.213 117 G HA3 -0.048 3.911 3.960 -0.003 0.000 0.213 117 G C 0.420 175.369 174.900 0.082 0.000 1.142 117 G CA 0.132 45.264 45.100 0.053 0.000 0.793 117 G HN 0.196 nan 8.290 nan 0.000 0.534 118 T N 1.702 116.323 114.554 0.112 0.000 2.888 118 T HA 0.498 4.846 4.350 -0.003 0.000 0.301 118 T C 0.403 175.194 174.700 0.152 0.000 1.001 118 T CA 0.181 62.354 62.100 0.122 0.000 1.147 118 T CB 1.526 70.497 68.868 0.170 0.000 0.931 118 T HN 0.326 nan 8.240 nan 0.000 0.541 119 A N 2.340 125.141 122.820 -0.031 0.000 2.294 119 A HA 0.517 4.835 4.320 -0.003 0.000 0.330 119 A C 0.855 178.138 177.584 -0.502 0.000 1.133 119 A CA -0.834 51.147 52.037 -0.093 0.000 0.836 119 A CB 0.251 19.236 19.000 -0.024 0.000 1.190 119 A HN 0.921 nan 8.150 nan 0.000 0.492 120 Y N 0.387 120.272 120.300 -0.690 0.000 2.181 120 Y HA -0.302 4.246 4.550 -0.003 0.000 0.284 120 Y C 2.201 177.850 175.900 -0.419 0.000 1.179 120 Y CA 2.818 60.332 58.100 -0.977 0.000 1.179 120 Y CB -0.173 37.970 38.460 -0.529 0.000 0.973 120 Y HN 0.796 nan 8.280 nan 0.000 0.519 121 Q N -0.841 118.733 119.800 -0.377 0.000 2.119 121 Q HA -0.152 4.186 4.340 -0.003 0.000 0.201 121 Q C 2.394 178.221 176.000 -0.288 0.000 0.972 121 Q CA 1.694 57.315 55.803 -0.305 0.000 0.847 121 Q CB -0.132 28.543 28.738 -0.104 0.000 0.903 121 Q HN 0.432 nan 8.270 nan 0.000 0.433 122 S N 0.582 116.131 115.700 -0.251 0.000 2.368 122 S HA -0.141 4.328 4.470 -0.003 0.000 0.224 122 S C 1.508 176.015 174.600 -0.156 0.000 1.029 122 S CA 0.966 59.070 58.200 -0.160 0.000 0.988 122 S CB -0.325 62.816 63.200 -0.100 0.000 0.838 122 S HN 0.403 nan 8.310 nan 0.000 0.462 123 F N 2.465 122.156 119.950 -0.432 0.000 2.102 123 F HA -0.087 4.438 4.527 -0.004 0.000 0.298 123 F C 2.398 178.039 175.800 -0.264 0.000 1.105 123 F CA 1.763 59.581 58.000 -0.303 0.000 1.239 123 F CB -0.357 38.399 39.000 -0.406 0.000 0.991 123 F HN 0.194 nan 8.300 nan 0.000 0.474 124 E N -0.045 119.928 120.200 -0.378 0.000 2.085 124 E HA -0.335 4.014 4.350 -0.003 0.000 0.194 124 E C 2.292 178.781 176.600 -0.184 0.000 0.994 124 E CA 1.559 57.811 56.400 -0.246 0.000 0.801 124 E CB -0.355 29.137 29.700 -0.346 0.000 0.743 124 E HN 0.670 nan 8.360 nan 0.000 0.453 125 Q N 0.046 119.732 119.800 -0.189 0.000 2.050 125 Q HA -0.157 4.182 4.340 -0.003 0.000 0.202 125 Q C 2.258 178.163 176.000 -0.158 0.000 0.980 125 Q CA 1.820 57.542 55.803 -0.134 0.000 0.840 125 Q CB 0.105 28.781 28.738 -0.103 0.000 0.898 125 Q HN 0.227 nan 8.270 nan 0.000 0.424 126 V N -0.096 119.704 119.914 -0.190 0.000 2.343 126 V HA -0.239 3.879 4.120 -0.003 0.000 0.247 126 V C 2.290 178.163 176.094 -0.368 0.000 1.051 126 V CA 1.488 63.657 62.300 -0.219 0.000 1.036 126 V CB -0.342 31.415 31.823 -0.111 0.000 0.654 126 V HN 0.267 nan 8.190 nan 0.000 0.451 127 V N 0.406 120.022 119.914 -0.496 0.000 2.407 127 V HA -0.304 3.815 4.120 -0.003 0.000 0.248 127 V C 2.090 177.990 176.094 -0.323 0.000 1.055 127 V CA 2.352 64.298 62.300 -0.590 0.000 1.049 127 V CB -1.105 30.116 31.823 -1.002 0.000 0.662 127 V HN 0.640 nan 8.190 nan 0.000 0.455 128 N N -0.154 118.449 118.700 -0.161 0.000 2.132 128 N HA -0.224 4.515 4.740 -0.003 0.000 0.191 128 N C 1.788 177.262 175.510 -0.061 0.000 1.015 128 N CA 1.360 54.401 53.050 -0.016 0.000 0.864 128 N CB -0.095 38.362 38.487 -0.050 0.000 1.006 128 N HN 0.514 nan 8.380 nan 0.000 0.430 129 E N 0.789 120.900 120.200 -0.148 0.000 2.150 129 E HA -0.124 4.225 4.350 -0.003 0.000 0.193 129 E C 1.999 178.466 176.600 -0.221 0.000 0.985 129 E CA 0.423 56.728 56.400 -0.159 0.000 0.814 129 E CB -0.230 29.371 29.700 -0.166 0.000 0.752 129 E HN 0.306 nan 8.360 nan 0.000 0.466 130 L N -0.096 120.919 121.223 -0.346 0.000 2.083 130 L HA -0.106 4.233 4.340 -0.003 0.000 0.209 130 L C 1.421 177.953 176.870 -0.564 0.000 1.083 130 L CA 1.377 55.916 54.840 -0.502 0.000 0.752 130 L CB -0.254 41.375 42.059 -0.716 0.000 0.899 130 L HN -0.039 nan 8.230 nan 0.000 0.433 131 F N -0.263 119.568 119.950 -0.200 0.000 2.660 131 F HA 0.175 4.701 4.527 -0.002 0.000 0.297 131 F C 1.968 177.682 175.800 -0.143 0.000 1.132 131 F CA -0.200 57.692 58.000 -0.179 0.000 1.372 131 F CB -0.557 38.324 39.000 -0.199 0.000 1.003 131 F HN 0.097 nan 8.300 nan 0.000 0.524 132 R N -0.514 119.969 120.500 -0.029 0.000 2.120 132 R HA -0.149 4.189 4.340 -0.003 0.000 0.234 132 R C 0.707 176.995 176.300 -0.020 0.000 1.123 132 R CA 1.930 58.013 56.100 -0.028 0.000 0.975 132 R CB -0.594 29.673 30.300 -0.054 0.000 0.866 132 R HN 0.136 nan 8.270 nan 0.000 0.446 133 D N 0.422 120.806 120.400 -0.027 0.000 2.325 133 D HA 0.214 4.852 4.640 -0.003 0.000 0.225 133 D C 0.121 176.413 176.300 -0.014 0.000 1.096 133 D CA 1.096 55.085 54.000 -0.019 0.000 0.844 133 D CB 0.730 41.517 40.800 -0.022 0.000 0.925 133 D HN 0.569 nan 8.370 nan 0.000 0.513 134 G N -1.092 107.702 108.800 -0.011 0.000 2.541 134 G HA2 -0.128 3.831 3.960 -0.003 0.000 0.686 134 G HA3 -0.128 3.831 3.960 -0.003 0.000 0.686 134 G C -0.790 174.060 174.900 -0.083 0.000 1.286 134 G CA -0.616 44.456 45.100 -0.047 0.000 0.894 134 G HN 0.087 nan 8.290 nan 0.000 0.575 135 V N 1.437 121.163 119.914 -0.312 0.000 2.539 135 V HA 0.797 4.916 4.120 -0.003 0.000 0.292 135 V C 0.380 175.971 176.094 -0.838 0.000 1.045 135 V CA 0.189 62.096 62.300 -0.655 0.000 0.945 135 V CB 1.380 32.387 31.823 -1.359 0.000 0.993 135 V HN 1.510 nan 8.190 nan 0.000 0.464 136 N N 0.955 119.208 118.700 -0.746 0.000 3.020 136 N HA 0.310 5.048 4.740 -0.003 0.000 0.248 136 N C -0.323 174.989 175.510 -0.330 0.000 1.480 136 N CA -0.955 51.785 53.050 -0.517 0.000 0.874 136 N CB 0.661 39.137 38.487 -0.018 0.000 1.433 136 N HN 0.387 nan 8.380 nan 0.000 0.530 137 W N -0.661 120.761 121.300 0.203 0.000 2.402 137 W HA 0.183 4.841 4.660 -0.003 0.000 0.286 137 W C 2.221 178.921 176.519 0.301 0.000 1.221 137 W CA 0.840 58.378 57.345 0.323 0.000 1.257 137 W CB -0.282 29.546 29.460 0.614 0.000 1.120 137 W HN 0.809 nan 8.180 nan 0.000 0.551 138 G N 0.521 109.651 108.800 0.550 0.000 2.440 138 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.218 138 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.218 138 G C 1.653 176.708 174.900 0.259 0.000 1.154 138 G CA 1.405 46.775 45.100 0.450 0.000 0.767 138 G HN 0.305 nan 8.290 nan 0.000 0.552 139 A N 0.600 123.501 122.820 0.135 0.000 1.930 139 A HA 0.130 4.448 4.320 -0.003 0.000 0.217 139 A C 2.381 179.984 177.584 0.032 0.000 1.175 139 A CA 1.059 53.069 52.037 -0.046 0.000 0.627 139 A CB -0.318 18.615 19.000 -0.113 0.000 0.815 139 A HN 0.361 nan 8.150 nan 0.000 0.443 140 I N -0.200 120.517 120.570 0.245 0.000 2.151 140 I HA -0.279 3.889 4.170 -0.003 0.000 0.243 140 I C 2.364 178.738 176.117 0.430 0.000 1.080 140 I CA 1.530 63.058 61.300 0.380 0.000 1.339 140 I CB -0.333 37.833 38.000 0.276 0.000 1.039 140 I HN 0.177 nan 8.210 nan 0.000 0.409 141 V N 0.905 120.971 119.914 0.253 0.000 2.343 141 V HA -0.310 3.808 4.120 -0.003 0.000 0.247 141 V C 2.685 178.693 176.094 -0.144 0.000 1.051 141 V CA 1.975 64.332 62.300 0.094 0.000 1.036 141 V CB -1.150 30.751 31.823 0.130 0.000 0.654 141 V HN 0.520 nan 8.190 nan 0.000 0.451 142 A N -0.118 122.539 122.820 -0.272 0.000 1.908 142 A HA -0.257 4.062 4.320 -0.003 0.000 0.218 142 A C 2.116 179.556 177.584 -0.239 0.000 1.181 142 A CA 2.100 53.820 52.037 -0.529 0.000 0.627 142 A CB -0.761 18.112 19.000 -0.212 0.000 0.818 142 A HN 0.552 nan 8.150 nan 0.000 0.445 143 F N -0.140 119.639 119.950 -0.284 0.000 2.065 143 F HA -0.230 4.295 4.527 -0.002 0.000 0.298 143 F C 1.924 177.618 175.800 -0.176 0.000 1.112 143 F CA 2.030 59.886 58.000 -0.241 0.000 1.212 143 F CB -0.625 38.340 39.000 -0.059 0.000 0.975 143 F HN 0.209 nan 8.300 nan 0.000 0.476 144 F N 0.748 120.514 119.950 -0.307 0.000 2.120 144 F HA -0.250 4.275 4.527 -0.003 0.000 0.300 144 F C 2.709 178.317 175.800 -0.320 0.000 1.095 144 F CA 1.976 59.642 58.000 -0.557 0.000 1.249 144 F CB -1.086 37.367 39.000 -0.911 0.000 0.995 144 F HN -0.045 nan 8.300 nan 0.000 0.480 145 S N -0.294 115.401 115.700 -0.009 0.000 2.402 145 S HA -0.165 4.303 4.470 -0.003 0.000 0.229 145 S C 1.787 176.470 174.600 0.139 0.000 1.021 145 S CA 0.743 59.106 58.200 0.271 0.000 0.974 145 S CB -0.693 62.655 63.200 0.246 0.000 0.800 145 S HN 0.313 nan 8.310 nan 0.000 0.484 146 F N 3.051 122.643 119.950 -0.598 0.000 2.043 146 F HA -0.087 4.438 4.527 -0.004 0.000 0.297 146 F C 2.370 177.924 175.800 -0.410 0.000 1.121 146 F CA 1.260 58.623 58.000 -1.062 0.000 1.199 146 F CB -1.267 37.016 39.000 -1.196 0.000 0.968 146 F HN 0.213 nan 8.300 nan 0.000 0.478 147 G N -0.508 108.046 108.800 -0.410 0.000 2.491 147 G HA2 -0.271 3.688 3.960 -0.003 0.000 0.218 147 G HA3 -0.271 3.688 3.960 -0.003 0.000 0.218 147 G C 1.989 176.793 174.900 -0.160 0.000 1.180 147 G CA 0.956 45.852 45.100 -0.340 0.000 0.774 147 G HN 0.696 nan 8.290 nan 0.000 0.562 148 G N 1.145 109.998 108.800 0.088 0.000 2.476 148 G HA2 -0.032 3.927 3.960 -0.003 0.000 0.218 148 G HA3 -0.032 3.927 3.960 -0.003 0.000 0.218 148 G C 2.083 176.998 174.900 0.025 0.000 1.164 148 G CA 1.758 46.938 45.100 0.133 0.000 0.768 148 G HN 0.745 nan 8.290 nan 0.000 0.560 149 A N 0.052 122.906 122.820 0.057 0.000 1.933 149 A HA 0.102 4.421 4.320 -0.003 0.000 0.218 149 A C 2.351 179.893 177.584 -0.070 0.000 1.175 149 A CA 1.426 53.508 52.037 0.075 0.000 0.628 149 A CB -0.355 18.811 19.000 0.276 0.000 0.814 149 A HN 0.302 nan 8.150 nan 0.000 0.444 150 L N -0.492 120.586 121.223 -0.242 0.000 2.093 150 L HA -0.150 4.188 4.340 -0.003 0.000 0.208 150 L C 2.673 179.397 176.870 -0.243 0.000 1.085 150 L CA 1.237 55.905 54.840 -0.286 0.000 0.755 150 L CB -1.270 40.519 42.059 -0.450 0.000 0.904 150 L HN 0.520 nan 8.230 nan 0.000 0.435 151 C N -1.839 117.313 119.300 -0.245 0.000 2.442 151 C HA -0.158 4.300 4.460 -0.003 0.000 0.279 151 C C 2.757 177.595 174.990 -0.254 0.000 1.237 151 C CA 0.802 59.654 59.018 -0.276 0.000 1.722 151 C CB -0.766 26.809 27.740 -0.276 0.000 2.056 151 C HN 0.367 nan 8.230 nan 0.000 0.469 152 V N 0.981 120.801 119.914 -0.157 0.000 2.231 152 V HA -0.282 3.837 4.120 -0.003 0.000 0.248 152 V C 2.458 178.441 176.094 -0.185 0.000 1.054 152 V CA 2.595 64.828 62.300 -0.112 0.000 1.015 152 V CB -0.908 30.945 31.823 0.050 0.000 0.638 152 V HN 0.632 nan 8.190 nan 0.000 0.444 153 E N 0.369 120.503 120.200 -0.109 0.000 2.097 153 E HA -0.221 4.127 4.350 -0.003 0.000 0.196 153 E C 2.216 178.714 176.600 -0.170 0.000 1.000 153 E CA 2.032 58.372 56.400 -0.099 0.000 0.804 153 E CB -0.365 29.306 29.700 -0.047 0.000 0.740 153 E HN 0.565 nan 8.360 nan 0.000 0.454 154 S N -0.629 114.942 115.700 -0.216 0.000 2.356 154 S HA -0.144 4.324 4.470 -0.003 0.000 0.223 154 S C 2.000 176.418 174.600 -0.303 0.000 1.032 154 S CA 1.184 59.239 58.200 -0.241 0.000 1.005 154 S CB -0.323 62.717 63.200 -0.266 0.000 0.867 154 S HN 0.194 nan 8.310 nan 0.000 0.449 155 V N 2.178 121.836 119.914 -0.426 0.000 2.287 155 V HA -0.226 3.892 4.120 -0.003 0.000 0.248 155 V C 2.237 178.021 176.094 -0.517 0.000 1.053 155 V CA 2.260 64.226 62.300 -0.556 0.000 1.027 155 V CB -0.761 30.531 31.823 -0.885 0.000 0.646 155 V HN 0.538 nan 8.190 nan 0.000 0.447 156 D N -0.210 119.886 120.400 -0.507 0.000 2.219 156 D HA -0.172 4.466 4.640 -0.003 0.000 0.205 156 D C 1.938 178.165 176.300 -0.122 0.000 0.970 156 D CA 1.087 54.944 54.000 -0.239 0.000 0.851 156 D CB -0.119 40.645 40.800 -0.060 0.000 0.943 156 D HN 0.324 nan 8.370 nan 0.000 0.488 157 K N 0.203 120.520 120.400 -0.139 0.000 2.437 157 K HA 0.058 4.376 4.320 -0.003 0.000 0.198 157 K C -0.368 176.168 176.600 -0.107 0.000 1.024 157 K CA 0.094 56.325 56.287 -0.094 0.000 1.148 157 K CB 0.316 32.764 32.500 -0.085 0.000 0.860 157 K HN 0.096 nan 8.250 nan 0.000 0.515 158 E N -0.173 119.943 120.200 -0.140 0.000 2.389 158 E HA -0.242 4.106 4.350 -0.003 0.000 0.243 158 E C -0.369 176.147 176.600 -0.139 0.000 1.154 158 E CA 0.817 57.138 56.400 -0.132 0.000 0.723 158 E CB -1.513 28.136 29.700 -0.086 0.000 1.261 158 E HN 0.425 nan 8.360 nan 0.000 0.390 159 M N 0.227 119.722 119.600 -0.175 0.000 3.036 159 M HA 0.076 4.554 4.480 -0.003 0.000 0.323 159 M C 1.350 177.514 176.300 -0.227 0.000 1.248 159 M CA -0.127 55.067 55.300 -0.176 0.000 0.819 159 M CB 0.651 33.153 32.600 -0.164 0.000 1.361 159 M HN -0.006 nan 8.290 nan 0.000 0.510 160 Q N 1.146 120.803 119.800 -0.238 0.000 2.268 160 Q HA -0.168 4.170 4.340 -0.003 0.000 0.210 160 Q C 1.800 177.627 176.000 -0.289 0.000 0.988 160 Q CA 2.289 57.922 55.803 -0.283 0.000 0.883 160 Q CB -0.048 28.534 28.738 -0.259 0.000 0.911 160 Q HN 0.679 nan 8.270 nan 0.000 0.430 161 V N -2.023 117.751 119.914 -0.232 0.000 2.720 161 V HA -0.171 3.947 4.120 -0.003 0.000 0.256 161 V C 1.765 177.692 176.094 -0.280 0.000 1.082 161 V CA 1.615 63.785 62.300 -0.216 0.000 1.101 161 V CB -0.475 31.256 31.823 -0.152 0.000 0.693 161 V HN 0.425 nan 8.190 nan 0.000 0.479 162 L N -0.489 120.543 121.223 -0.318 0.000 2.179 162 L HA -0.027 4.311 4.340 -0.003 0.000 0.208 162 L C 2.676 179.243 176.870 -0.505 0.000 1.096 162 L CA 1.048 55.647 54.840 -0.401 0.000 0.779 162 L CB -0.466 41.395 42.059 -0.329 0.000 0.922 162 L HN 0.263 nan 8.230 nan 0.000 0.443 163 V N -0.383 119.227 119.914 -0.507 0.000 2.252 163 V HA -0.353 3.765 4.120 -0.003 0.000 0.249 163 V C 2.687 178.391 176.094 -0.650 0.000 1.056 163 V CA 2.354 64.265 62.300 -0.648 0.000 1.022 163 V CB -0.598 30.721 31.823 -0.840 0.000 0.641 163 V HN 0.546 nan 8.190 nan 0.000 0.445 164 S N -0.844 114.546 115.700 -0.516 0.000 2.453 164 S HA -0.114 4.354 4.470 -0.003 0.000 0.231 164 S C 2.066 176.466 174.600 -0.333 0.000 1.005 164 S CA 0.958 59.010 58.200 -0.246 0.000 0.949 164 S CB -0.237 62.962 63.200 -0.001 0.000 0.774 164 S HN 0.566 nan 8.310 nan 0.000 0.510 165 R N 0.241 120.405 120.500 -0.559 0.000 2.062 165 R HA 0.115 4.453 4.340 -0.003 0.000 0.229 165 R C 2.223 177.661 176.300 -1.437 0.000 1.128 165 R CA 1.684 57.206 56.100 -0.964 0.000 0.960 165 R CB -0.526 29.098 30.300 -1.126 0.000 0.855 165 R HN 0.452 nan 8.270 nan 0.000 0.432 166 I N 0.988 120.874 120.570 -1.141 0.000 2.163 166 I HA -0.306 3.862 4.170 -0.003 0.000 0.243 166 I C 2.687 178.503 176.117 -0.502 0.000 1.085 166 I CA 1.438 62.219 61.300 -0.865 0.000 1.347 166 I CB -0.533 37.123 38.000 -0.574 0.000 1.044 166 I HN 0.185 nan 8.210 nan 0.000 0.408 167 A N -0.134 122.488 122.820 -0.331 0.000 1.903 167 A HA -0.334 3.985 4.320 -0.003 0.000 0.219 167 A C 2.506 180.075 177.584 -0.025 0.000 1.191 167 A CA 2.692 54.698 52.037 -0.051 0.000 0.638 167 A CB -1.121 17.997 19.000 0.196 0.000 0.823 167 A HN 0.427 nan 8.150 nan 0.000 0.451 168 S N -1.744 113.884 115.700 -0.120 0.000 2.356 168 S HA -0.171 4.297 4.470 -0.003 0.000 0.223 168 S C 1.774 176.472 174.600 0.164 0.000 1.032 168 S CA 1.552 59.744 58.200 -0.013 0.000 1.005 168 S CB -0.480 62.660 63.200 -0.101 0.000 0.867 168 S HN 0.691 nan 8.310 nan 0.000 0.449 169 W N 1.453 122.724 121.300 -0.049 0.000 2.338 169 W HA 0.025 4.683 4.660 -0.003 0.000 0.304 169 W C 2.418 179.116 176.519 0.298 0.000 1.212 169 W CA 0.424 57.820 57.345 0.085 0.000 1.264 169 W CB -1.362 27.839 29.460 -0.432 0.000 1.142 169 W HN 0.390 nan 8.180 nan 0.000 0.512 170 M N -0.183 119.626 119.600 0.348 0.000 2.099 170 M HA -0.114 4.364 4.480 -0.003 0.000 0.262 170 M C 2.382 178.991 176.300 0.515 0.000 1.067 170 M CA 2.012 57.624 55.300 0.519 0.000 1.124 170 M CB -0.821 31.834 32.600 0.092 0.000 1.353 170 M HN -0.058 nan 8.290 nan 0.000 0.410 171 A N -0.068 122.940 122.820 0.314 0.000 1.933 171 A HA -0.151 4.167 4.320 -0.003 0.000 0.218 171 A C 2.167 179.899 177.584 0.247 0.000 1.175 171 A CA 2.237 54.431 52.037 0.261 0.000 0.628 171 A CB -1.153 17.952 19.000 0.176 0.000 0.814 171 A HN 0.466 nan 8.150 nan 0.000 0.444 172 T N -1.618 113.076 114.554 0.234 0.000 2.674 172 T HA -0.174 4.174 4.350 -0.003 0.000 0.265 172 T C 1.812 176.671 174.700 0.265 0.000 1.039 172 T CA 1.675 63.855 62.100 0.135 0.000 1.150 172 T CB -0.474 68.322 68.868 -0.119 0.000 0.864 172 T HN 0.524 nan 8.240 nan 0.000 0.427 173 Y N 1.413 121.986 120.300 0.455 0.000 2.097 173 Y HA -0.149 4.400 4.550 -0.002 0.000 0.282 173 Y C 2.216 178.240 175.900 0.207 0.000 1.152 173 Y CA 0.982 59.392 58.100 0.516 0.000 1.136 173 Y CB -0.612 38.226 38.460 0.631 0.000 0.975 173 Y HN 0.025 nan 8.280 nan 0.000 0.498 174 L N 0.896 122.352 121.223 0.387 0.000 1.990 174 L HA -0.296 4.042 4.340 -0.003 0.000 0.213 174 L C 1.818 178.750 176.870 0.103 0.000 1.072 174 L CA 2.266 57.215 54.840 0.182 0.000 0.755 174 L CB -1.514 40.726 42.059 0.301 0.000 0.889 174 L HN 0.366 nan 8.230 nan 0.000 0.432 175 N N -0.914 117.854 118.700 0.114 0.000 2.084 175 N HA -0.189 4.550 4.740 -0.003 0.000 0.190 175 N C 1.284 176.754 175.510 -0.067 0.000 1.030 175 N CA 1.439 54.513 53.050 0.040 0.000 0.849 175 N CB -0.059 38.459 38.487 0.051 0.000 1.012 175 N HN 0.390 nan 8.380 nan 0.000 0.423 176 D N -0.461 119.845 120.400 -0.156 0.000 2.120 176 D HA -0.058 4.581 4.640 -0.003 0.000 0.202 176 D C 1.701 177.702 176.300 -0.499 0.000 0.972 176 D CA 1.136 54.921 54.000 -0.357 0.000 0.837 176 D CB -0.162 40.334 40.800 -0.506 0.000 0.989 176 D HN 0.439 nan 8.370 nan 0.000 0.469 177 H N -0.639 118.210 119.070 -0.369 0.000 2.439 177 H HA 0.239 4.794 4.556 -0.003 0.000 0.299 177 H C 2.149 177.268 175.328 -0.350 0.000 1.033 177 H CA 0.403 56.170 56.048 -0.468 0.000 1.348 177 H CB 0.523 29.722 29.762 -0.939 0.000 1.449 177 H HN 0.080 nan 8.280 nan 0.000 0.544 178 L N 0.344 121.461 121.223 -0.177 0.000 2.253 178 L HA 0.005 4.343 4.340 -0.003 0.000 0.205 178 L C 2.486 179.321 176.870 -0.058 0.000 1.078 178 L CA 0.232 54.955 54.840 -0.195 0.000 0.805 178 L CB -0.014 41.874 42.059 -0.285 0.000 0.963 178 L HN 0.003 nan 8.230 nan 0.000 0.459 179 E N 0.815 121.006 120.200 -0.015 0.000 2.086 179 E HA -0.226 4.123 4.350 -0.003 0.000 0.205 179 E C -0.241 176.358 176.600 -0.001 0.000 1.027 179 E CA 1.965 58.378 56.400 0.022 0.000 0.830 179 E CB -1.386 28.338 29.700 0.040 0.000 0.751 179 E HN 0.337 nan 8.360 nan 0.000 0.456 180 P HA -0.181 nan 4.420 nan 0.000 0.214 180 P C 1.265 178.551 177.300 -0.023 0.000 1.163 180 P CA 1.449 64.533 63.100 -0.025 0.000 0.889 180 P CB -0.442 31.238 31.700 -0.034 0.000 0.790 181 W N 0.321 121.512 121.300 -0.181 0.000 2.318 181 W HA -0.217 4.441 4.660 -0.003 0.000 0.313 181 W C 2.124 178.484 176.519 -0.265 0.000 1.221 181 W CA 1.618 58.824 57.345 -0.231 0.000 1.266 181 W CB -0.864 28.413 29.460 -0.305 0.000 1.150 181 W HN -0.182 nan 8.180 nan 0.000 0.496 182 I N 0.023 120.573 120.570 -0.033 0.000 2.315 182 I HA -0.330 3.839 4.170 -0.003 0.000 0.248 182 I C 2.562 178.565 176.117 -0.190 0.000 1.117 182 I CA 1.091 62.280 61.300 -0.185 0.000 1.404 182 I CB -0.660 37.229 38.000 -0.186 0.000 1.071 182 I HN 0.033 nan 8.210 nan 0.000 0.419 183 Q N 0.712 120.441 119.800 -0.118 0.000 2.046 183 Q HA -0.234 4.105 4.340 -0.003 0.000 0.200 183 Q C 2.041 177.961 176.000 -0.133 0.000 0.975 183 Q CA 1.901 57.658 55.803 -0.078 0.000 0.836 183 Q CB -0.421 28.297 28.738 -0.032 0.000 0.896 183 Q HN 0.692 nan 8.270 nan 0.000 0.428 184 E N 0.064 120.139 120.200 -0.208 0.000 2.150 184 E HA -0.125 4.223 4.350 -0.003 0.000 0.193 184 E C 0.594 176.987 176.600 -0.345 0.000 0.985 184 E CA 0.904 57.156 56.400 -0.247 0.000 0.814 184 E CB -0.091 29.465 29.700 -0.239 0.000 0.752 184 E HN 0.194 nan 8.360 nan 0.000 0.466 185 N N 0.488 118.850 118.700 -0.563 0.000 2.378 185 N HA 0.096 4.834 4.740 -0.003 0.000 0.243 185 N C 0.212 175.607 175.510 -0.193 0.000 1.137 185 N CA 0.706 53.378 53.050 -0.630 0.000 0.862 185 N CB 1.201 38.736 38.487 -1.586 0.000 1.116 185 N HN 0.442 nan 8.380 nan 0.000 0.499 186 G N 0.157 108.902 108.800 -0.092 0.000 2.141 186 G HA2 -0.169 3.789 3.960 -0.003 0.000 0.231 186 G HA3 -0.169 3.789 3.960 -0.003 0.000 0.231 186 G C 0.549 175.502 174.900 0.090 0.000 0.984 186 G CA 0.181 45.296 45.100 0.025 0.000 0.660 186 G HN 0.715 nan 8.290 nan 0.000 0.525 187 G N -1.629 107.219 108.800 0.080 0.000 2.806 187 G HA2 -0.193 3.766 3.960 -0.003 0.000 0.236 187 G HA3 -0.193 3.766 3.960 -0.003 0.000 0.236 187 G C 0.818 175.837 174.900 0.199 0.000 1.387 187 G CA 0.579 45.751 45.100 0.120 0.000 0.884 187 G HN 0.996 nan 8.290 nan 0.000 0.560 188 W N -0.573 120.865 121.300 0.230 0.000 2.374 188 W HA 0.065 4.722 4.660 -0.004 0.000 0.288 188 W C 2.340 178.907 176.519 0.079 0.000 1.218 188 W CA 1.216 58.652 57.345 0.151 0.000 1.245 188 W CB -0.137 29.394 29.460 0.119 0.000 1.126 188 W HN 0.840 nan 8.180 nan 0.000 0.545 189 D N -0.581 119.997 120.400 0.296 0.000 2.158 189 D HA -0.203 4.435 4.640 -0.003 0.000 0.197 189 D C 1.836 178.192 176.300 0.093 0.000 0.995 189 D CA 2.212 56.314 54.000 0.170 0.000 0.846 189 D CB -0.162 40.712 40.800 0.123 0.000 0.941 189 D HN -0.057 nan 8.370 nan 0.000 0.456 190 T N -0.871 113.721 114.554 0.063 0.000 2.857 190 T HA -0.066 4.283 4.350 -0.003 0.000 0.266 190 T C 1.478 176.058 174.700 -0.199 0.000 1.048 190 T CA 0.787 62.878 62.100 -0.015 0.000 1.139 190 T CB -0.550 68.363 68.868 0.074 0.000 0.874 190 T HN 0.271 nan 8.240 nan 0.000 0.455 191 F N 2.417 121.989 119.950 -0.631 0.000 2.091 191 F HA -0.179 4.346 4.527 -0.003 0.000 0.299 191 F C 2.137 177.839 175.800 -0.163 0.000 1.103 191 F CA 0.976 58.516 58.000 -0.767 0.000 1.228 191 F CB -0.682 37.789 39.000 -0.881 0.000 0.984 191 F HN -0.087 nan 8.300 nan 0.000 0.477 192 V N 0.674 120.548 119.914 -0.068 0.000 2.392 192 V HA -0.325 3.793 4.120 -0.003 0.000 0.249 192 V C 2.003 178.008 176.094 -0.149 0.000 1.059 192 V CA 2.233 64.471 62.300 -0.102 0.000 1.051 192 V CB -0.805 31.048 31.823 0.050 0.000 0.658 192 V HN 0.343 nan 8.190 nan 0.000 0.455 193 D N -0.192 120.136 120.400 -0.120 0.000 2.149 193 D HA -0.059 4.579 4.640 -0.003 0.000 0.201 193 D C 2.082 178.302 176.300 -0.133 0.000 0.972 193 D CA 0.975 54.918 54.000 -0.096 0.000 0.835 193 D CB -0.113 40.657 40.800 -0.049 0.000 0.966 193 D HN 0.351 nan 8.370 nan 0.000 0.476 194 L N -0.997 120.114 121.223 -0.186 0.000 2.156 194 L HA -0.114 4.224 4.340 -0.003 0.000 0.208 194 L C 1.226 177.862 176.870 -0.389 0.000 1.095 194 L CA 1.000 55.684 54.840 -0.260 0.000 0.770 194 L CB 0.015 41.931 42.059 -0.239 0.000 0.914 194 L HN 0.060 nan 8.230 nan 0.000 0.439 195 Y N -1.645 118.382 120.300 -0.454 0.000 2.563 195 Y HA 0.345 4.893 4.550 -0.004 0.000 0.250 195 Y C 1.238 176.958 175.900 -0.300 0.000 1.126 195 Y CA -0.466 57.392 58.100 -0.404 0.000 1.231 195 Y CB 0.097 38.166 38.460 -0.653 0.000 1.288 195 Y HN -0.060 nan 8.280 nan 0.000 0.537 196 G N 0.000 108.724 108.800 -0.126 0.000 5.446 196 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 196 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 196 G CA 0.000 45.062 45.100 -0.063 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925