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 3m8n_1_B DATA FIRST_RESID 0 DATA SEQUENCE SLYKLYSXQR SGNSYKVRLA LALLDAPYRA VEVDILRGES RTPDFLAKNP DATA SEQUENCE SGQVPLLETA PGRYLAESNA ILWYLAVGTS LAPDTRXDRA EALQWXFFEQ DATA SEQUENCE HALEPXXXXX XXXXXXXXXX XXXXXXALED WLERGYAALQ VXENHLKTND DATA SEQUENCE YFAAGQLTIA DIALYGYTHV ADQCDFDLST FPAVNAWLRR VEQTPGFITX DATA SEQUENCE DWTP 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.572 174.600 -0.047 0.000 1.055 0 S CA 0.000 58.190 58.200 -0.016 0.000 1.107 0 S CB 0.000 63.188 63.200 -0.019 0.000 0.593 1 L N 1.179 122.333 121.223 -0.114 0.000 2.814 1 L HA 0.578 4.918 4.340 0.000 0.000 0.183 1 L C -0.600 176.314 176.870 0.074 0.000 1.362 1 L CA 0.805 55.603 54.840 -0.070 0.000 1.674 1 L CB -1.539 40.433 42.059 -0.144 0.000 1.673 1 L HN 0.574 nan 8.230 nan 0.000 0.869 2 Y N 2.423 122.775 120.300 0.088 0.000 2.714 2 Y HA -0.181 4.369 4.550 0.000 0.000 0.403 2 Y C 0.856 176.837 175.900 0.135 0.000 1.080 2 Y CA 0.676 58.844 58.100 0.114 0.000 1.550 2 Y CB -1.243 37.300 38.460 0.139 0.000 1.030 2 Y HN 0.213 nan 8.280 nan 0.000 0.503 3 K N 4.063 124.623 120.400 0.267 0.000 2.358 3 K HA 0.583 4.903 4.320 0.000 0.000 0.260 3 K C -1.498 175.174 176.600 0.121 0.000 0.956 3 K CA -1.053 55.325 56.287 0.152 0.000 0.834 3 K CB 0.928 33.466 32.500 0.062 0.000 1.102 3 K HN 0.518 nan 8.250 nan 0.000 0.431 4 L N 5.482 126.775 121.223 0.117 0.000 2.287 4 L HA 0.373 4.713 4.340 0.000 0.000 0.287 4 L C -1.593 175.298 176.870 0.035 0.000 1.022 4 L CA -0.343 54.553 54.840 0.093 0.000 0.814 4 L CB 0.607 42.683 42.059 0.028 0.000 1.217 4 L HN 0.534 nan 8.230 nan 0.000 0.420 5 Y N 4.150 124.559 120.300 0.181 0.000 2.393 5 Y HA 0.542 5.092 4.550 0.000 0.000 0.338 5 Y C 0.819 176.807 175.900 0.147 0.000 1.029 5 Y CA 0.468 58.687 58.100 0.199 0.000 1.239 5 Y CB 1.318 39.975 38.460 0.329 0.000 1.170 5 Y HN 0.737 nan 8.280 nan 0.000 0.515 9 R N 0.610 121.139 120.500 0.048 0.000 3.782 9 R HA 0.478 4.818 4.340 0.000 0.000 0.291 9 R C -0.949 175.397 176.300 0.077 0.000 1.539 9 R CA 0.228 56.359 56.100 0.051 0.000 1.345 9 R CB 0.928 31.251 30.300 0.038 0.000 1.408 9 R HN 0.004 nan 8.270 nan 0.000 0.654 10 S N -1.449 114.308 115.700 0.094 0.000 2.561 10 S HA 0.357 4.827 4.470 0.000 0.000 0.303 10 S C 1.295 175.967 174.600 0.119 0.000 1.110 10 S CA -0.689 57.578 58.200 0.112 0.000 1.034 10 S CB 1.581 64.834 63.200 0.088 0.000 1.010 10 S HN 0.433 nan 8.310 nan 0.000 0.482 11 G N 4.034 112.895 108.800 0.102 0.000 2.446 11 G HA2 -0.225 3.735 3.960 0.000 0.000 0.217 11 G HA3 -0.225 3.735 3.960 0.000 0.000 0.217 11 G C 1.303 176.041 174.900 -0.271 0.000 1.168 11 G CA 0.699 45.701 45.100 -0.164 0.000 0.771 11 G HN 0.699 nan 8.290 nan 0.000 0.551 12 N N 0.638 119.216 118.700 -0.203 0.000 2.166 12 N HA -0.060 4.680 4.740 0.000 0.000 0.186 12 N C 2.492 177.984 175.510 -0.031 0.000 1.019 12 N CA 1.240 54.223 53.050 -0.112 0.000 0.856 12 N CB -0.253 38.240 38.487 0.010 0.000 0.993 12 N HN 0.226 nan 8.380 nan 0.000 0.426 13 S N 0.007 115.728 115.700 0.035 0.000 2.395 13 S HA -0.080 4.390 4.470 0.000 0.000 0.225 13 S C 1.697 176.352 174.600 0.092 0.000 1.027 13 S CA 0.220 58.460 58.200 0.066 0.000 0.965 13 S CB -0.225 63.033 63.200 0.097 0.000 0.812 13 S HN 0.419 nan 8.310 nan 0.000 0.482 14 Y N 2.764 123.051 120.300 -0.021 0.000 2.145 14 Y HA -0.140 4.410 4.550 0.000 0.000 0.286 14 Y C 1.908 177.780 175.900 -0.047 0.000 1.145 14 Y CA 1.458 59.547 58.100 -0.018 0.000 1.148 14 Y CB -0.647 37.812 38.460 -0.002 0.000 0.981 14 Y HN 0.053 nan 8.280 nan 0.000 0.507 15 K N -0.487 119.743 120.400 -0.282 0.000 2.071 15 K HA -0.251 4.069 4.320 0.000 0.000 0.217 15 K C 1.973 178.425 176.600 -0.246 0.000 1.054 15 K CA 2.642 58.748 56.287 -0.302 0.000 0.937 15 K CB -0.628 31.772 32.500 -0.166 0.000 0.719 15 K HN 0.267 nan 8.250 nan 0.000 0.454 16 V N 0.689 120.507 119.914 -0.160 0.000 2.379 16 V HA -0.203 3.917 4.120 0.000 0.000 0.245 16 V C 2.147 178.130 176.094 -0.184 0.000 1.044 16 V CA 1.636 63.844 62.300 -0.152 0.000 1.036 16 V CB -0.450 31.303 31.823 -0.116 0.000 0.664 16 V HN 0.277 nan 8.190 nan 0.000 0.453 17 R N -0.433 119.996 120.500 -0.119 0.000 2.120 17 R HA -0.137 4.203 4.340 0.000 0.000 0.234 17 R C 2.220 178.449 176.300 -0.118 0.000 1.123 17 R CA 1.329 57.400 56.100 -0.047 0.000 0.975 17 R CB -0.498 29.908 30.300 0.176 0.000 0.866 17 R HN 0.372 nan 8.270 nan 0.000 0.446 18 L N 0.791 121.849 121.223 -0.274 0.000 2.027 18 L HA -0.057 4.283 4.340 0.000 0.000 0.206 18 L C 2.247 178.961 176.870 -0.259 0.000 1.074 18 L CA 1.929 56.544 54.840 -0.376 0.000 0.745 18 L CB -0.806 40.850 42.059 -0.672 0.000 0.898 18 L HN 0.102 nan 8.230 nan 0.000 0.433 19 A N -0.274 122.415 122.820 -0.217 0.000 1.865 19 A HA -0.221 4.099 4.320 0.000 0.000 0.217 19 A C 2.282 179.788 177.584 -0.131 0.000 1.191 19 A CA 2.217 54.161 52.037 -0.154 0.000 0.623 19 A CB -1.083 17.836 19.000 -0.135 0.000 0.826 19 A HN 0.510 nan 8.150 nan 0.000 0.444 20 L N -0.768 120.367 121.223 -0.146 0.000 2.043 20 L HA -0.267 4.073 4.340 0.000 0.000 0.212 20 L C 3.090 179.949 176.870 -0.018 0.000 1.075 20 L CA 1.367 56.153 54.840 -0.091 0.000 0.752 20 L CB -0.558 41.372 42.059 -0.216 0.000 0.891 20 L HN 0.458 nan 8.230 nan 0.000 0.432 21 A N -0.095 122.685 122.820 -0.068 0.000 1.873 21 A HA -0.123 4.197 4.320 0.000 0.000 0.215 21 A C 2.233 179.747 177.584 -0.118 0.000 1.186 21 A CA 1.308 53.273 52.037 -0.120 0.000 0.616 21 A CB -0.704 18.128 19.000 -0.279 0.000 0.823 21 A HN 0.364 nan 8.150 nan 0.000 0.442 22 L N -0.638 120.509 121.223 -0.126 0.000 2.131 22 L HA -0.138 4.202 4.340 0.000 0.000 0.210 22 L C 2.192 179.021 176.870 -0.069 0.000 1.092 22 L CA 0.826 55.608 54.840 -0.097 0.000 0.759 22 L CB -0.448 41.552 42.059 -0.099 0.000 0.903 22 L HN 0.353 nan 8.230 nan 0.000 0.435 23 L N -1.001 120.188 121.223 -0.056 0.000 2.492 23 L HA -0.028 4.312 4.340 0.000 0.000 0.223 23 L C 0.458 177.324 176.870 -0.007 0.000 1.132 23 L CA 0.108 54.928 54.840 -0.032 0.000 0.850 23 L CB -0.340 41.705 42.059 -0.024 0.000 0.966 23 L HN 0.232 nan 8.230 nan 0.000 0.454 24 D N 0.446 120.846 120.400 -0.001 0.000 2.723 24 D HA -0.173 4.468 4.640 0.000 0.000 0.236 24 D C 0.103 176.441 176.300 0.064 0.000 1.138 24 D CA 0.703 54.717 54.000 0.023 0.000 0.676 24 D CB -0.332 40.470 40.800 0.003 0.000 1.069 24 D HN 0.361 nan 8.370 nan 0.000 0.430 25 A N 1.097 123.983 122.820 0.110 0.000 2.274 25 A HA 0.625 4.945 4.320 0.000 0.000 0.309 25 A C -2.078 175.672 177.584 0.277 0.000 1.226 25 A CA -1.077 51.062 52.037 0.170 0.000 0.853 25 A CB 0.885 20.011 19.000 0.209 0.000 1.146 25 A HN 0.195 nan 8.150 nan 0.000 0.518 26 P HA 0.375 nan 4.420 nan 0.000 0.276 26 P C -1.279 176.221 177.300 0.333 0.000 1.230 26 P CA 0.456 63.666 63.100 0.183 0.000 0.776 26 P CB 0.318 32.060 31.700 0.069 0.000 0.888 27 Y N -0.733 119.636 120.300 0.114 0.000 2.638 27 Y HA 0.600 5.150 4.550 0.000 0.000 0.335 27 Y C -0.780 175.169 175.900 0.082 0.000 1.155 27 Y CA -1.615 56.566 58.100 0.136 0.000 1.046 27 Y CB 1.346 39.923 38.460 0.195 0.000 1.303 27 Y HN 0.232 nan 8.280 nan 0.000 0.460 28 R N 1.987 122.550 120.500 0.105 0.000 2.265 28 R HA 0.810 5.150 4.340 0.000 0.000 0.319 28 R C -1.048 175.291 176.300 0.064 0.000 1.006 28 R CA -0.492 55.598 56.100 -0.016 0.000 0.880 28 R CB 0.998 31.306 30.300 0.015 0.000 1.077 28 R HN 0.948 nan 8.270 nan 0.000 0.454 29 A N 3.771 126.574 122.820 -0.029 0.000 2.312 29 A HA 0.546 4.866 4.320 0.000 0.000 0.326 29 A C -0.956 176.615 177.584 -0.023 0.000 1.172 29 A CA -0.598 51.485 52.037 0.077 0.000 0.821 29 A CB 1.605 20.659 19.000 0.090 0.000 1.166 29 A HN 0.503 nan 8.150 nan 0.000 0.493 30 V N 2.613 122.491 119.914 -0.060 0.000 2.409 30 V HA 0.267 4.387 4.120 0.000 0.000 0.290 30 V C -0.193 175.915 176.094 0.023 0.000 1.017 30 V CA -0.523 61.722 62.300 -0.091 0.000 0.841 30 V CB 1.266 32.886 31.823 -0.338 0.000 1.003 30 V HN 1.028 nan 8.190 nan 0.000 0.426 31 E N 4.033 124.253 120.200 0.033 0.000 2.344 31 E HA 0.400 4.751 4.350 0.000 0.000 0.270 31 E C -0.930 175.699 176.600 0.048 0.000 1.021 31 E CA 0.101 56.527 56.400 0.043 0.000 0.887 31 E CB 1.326 31.037 29.700 0.018 0.000 0.997 31 E HN 0.423 nan 8.360 nan 0.000 0.429 32 V N 4.901 124.831 119.914 0.028 0.000 2.443 32 V HA 0.164 4.284 4.120 0.000 0.000 0.293 32 V C -0.693 175.359 176.094 -0.071 0.000 1.021 32 V CA -0.922 61.352 62.300 -0.042 0.000 0.848 32 V CB 1.629 33.371 31.823 -0.136 0.000 0.998 32 V HN 0.695 nan 8.190 nan 0.000 0.424 33 D N 5.312 125.669 120.400 -0.071 0.000 2.453 33 D HA 0.373 5.013 4.640 0.000 0.000 0.223 33 D C 0.204 176.454 176.300 -0.084 0.000 1.183 33 D CA -0.035 53.929 54.000 -0.059 0.000 0.933 33 D CB 0.207 40.984 40.800 -0.038 0.000 1.038 33 D HN 0.472 nan 8.370 nan 0.000 0.513 34 I N 1.918 122.435 120.570 -0.089 0.000 3.021 34 I HA 0.169 4.339 4.170 0.000 0.000 0.303 34 I C 1.299 177.389 176.117 -0.045 0.000 1.044 34 I CA -0.963 60.290 61.300 -0.078 0.000 1.266 34 I CB 0.603 38.558 38.000 -0.074 0.000 1.447 34 I HN 0.281 nan 8.210 nan 0.000 0.593 35 L N -0.771 120.430 121.223 -0.036 0.000 4.496 35 L HA -0.250 4.090 4.340 0.000 0.000 0.419 35 L C 0.389 177.245 176.870 -0.023 0.000 1.139 35 L CA 0.705 55.531 54.840 -0.023 0.000 0.975 35 L CB -1.724 40.328 42.059 -0.013 0.000 2.099 35 L HN 0.951 nan 8.230 nan 0.000 0.818 36 R N -0.204 120.277 120.500 -0.033 0.000 3.619 36 R HA 0.518 4.858 4.340 0.000 0.000 0.259 36 R C 0.821 177.094 176.300 -0.045 0.000 1.069 36 R CA 0.102 56.183 56.100 -0.032 0.000 0.900 36 R CB 0.320 30.603 30.300 -0.029 0.000 1.600 36 R HN -0.119 nan 8.270 nan 0.000 0.410 37 G N -0.091 108.681 108.800 -0.046 0.000 3.020 37 G HA2 0.057 4.017 3.960 0.000 0.000 0.217 37 G HA3 0.057 4.017 3.960 0.000 0.000 0.217 37 G C 0.531 175.386 174.900 -0.075 0.000 1.144 37 G CA -0.046 45.025 45.100 -0.049 0.000 0.760 37 G HN 0.579 nan 8.290 nan 0.000 0.548 38 E N 0.918 121.054 120.200 -0.105 0.000 2.338 38 E HA -0.097 4.253 4.350 0.000 0.000 0.197 38 E C 2.235 178.649 176.600 -0.309 0.000 1.007 38 E CA 1.104 57.415 56.400 -0.147 0.000 0.849 38 E CB 0.127 29.750 29.700 -0.128 0.000 0.774 38 E HN 0.548 nan 8.360 nan 0.000 0.506 39 S N -0.447 115.029 115.700 -0.374 0.000 2.540 39 S HA 0.193 4.663 4.470 0.000 0.000 0.218 39 S C 1.516 176.047 174.600 -0.115 0.000 0.977 39 S CA -0.310 57.536 58.200 -0.590 0.000 0.918 39 S CB 0.437 63.292 63.200 -0.574 0.000 0.806 39 S HN -0.042 nan 8.310 nan 0.000 0.496 40 R N 2.412 122.873 120.500 -0.065 0.000 2.290 40 R HA 0.214 4.554 4.340 0.000 0.000 0.197 40 R C 0.822 177.138 176.300 0.027 0.000 0.913 40 R CA 0.656 56.755 56.100 -0.003 0.000 1.040 40 R CB -0.176 30.111 30.300 -0.022 0.000 0.992 40 R HN 0.658 nan 8.270 nan 0.000 0.500 41 T N -2.216 112.361 114.554 0.039 0.000 2.898 41 T HA 0.168 4.518 4.350 0.000 0.000 0.301 41 T C -1.791 172.942 174.700 0.053 0.000 1.049 41 T CA -1.516 60.610 62.100 0.043 0.000 1.095 41 T CB 1.384 70.278 68.868 0.044 0.000 0.976 41 T HN -0.161 nan 8.240 nan 0.000 0.539 42 P HA -0.056 nan 4.420 nan 0.000 0.218 42 P C 1.153 178.449 177.300 -0.006 0.000 1.149 42 P CA 0.913 64.017 63.100 0.007 0.000 0.817 42 P CB 0.029 31.730 31.700 0.003 0.000 0.785 43 D N -1.702 118.705 120.400 0.011 0.000 2.117 43 D HA -0.168 4.472 4.640 0.000 0.000 0.198 43 D C 1.655 177.919 176.300 -0.061 0.000 0.982 43 D CA 0.964 54.958 54.000 -0.010 0.000 0.828 43 D CB -0.698 40.118 40.800 0.027 0.000 0.967 43 D HN 0.003 nan 8.370 nan 0.000 0.464 44 F N 0.725 120.588 119.950 -0.146 0.000 2.113 44 F HA 0.018 4.545 4.527 0.000 0.000 0.297 44 F C 2.061 177.724 175.800 -0.227 0.000 1.103 44 F CA 1.034 58.898 58.000 -0.228 0.000 1.248 44 F CB -0.189 38.701 39.000 -0.184 0.000 0.999 44 F HN -0.054 nan 8.300 nan 0.000 0.475 45 L N -0.158 121.037 121.223 -0.047 0.000 2.261 45 L HA -0.211 4.129 4.340 0.000 0.000 0.216 45 L C 2.584 179.342 176.870 -0.187 0.000 1.114 45 L CA 0.867 55.641 54.840 -0.110 0.000 0.777 45 L CB -1.174 40.871 42.059 -0.023 0.000 0.910 45 L HN 0.238 nan 8.230 nan 0.000 0.440 46 A N 0.186 122.888 122.820 -0.196 0.000 2.015 46 A HA -0.159 4.161 4.320 0.000 0.000 0.219 46 A C 2.312 179.721 177.584 -0.291 0.000 1.163 46 A CA 1.365 53.294 52.037 -0.181 0.000 0.646 46 A CB -0.123 18.802 19.000 -0.126 0.000 0.806 46 A HN 0.372 nan 8.150 nan 0.000 0.448 47 K N -1.126 118.941 120.400 -0.556 0.000 2.168 47 K HA 0.076 4.396 4.320 0.000 0.000 0.201 47 K C 0.550 176.716 176.600 -0.724 0.000 1.049 47 K CA 0.714 56.451 56.287 -0.917 0.000 0.974 47 K CB 0.211 31.768 32.500 -1.572 0.000 0.792 47 K HN 0.453 nan 8.250 nan 0.000 0.463 48 N N 0.616 118.893 118.700 -0.706 0.000 2.577 48 N HA 0.150 4.890 4.740 0.000 0.000 0.275 48 N C -2.634 172.730 175.510 -0.244 0.000 1.091 48 N CA -1.635 51.162 53.050 -0.422 0.000 0.843 48 N CB 1.712 39.941 38.487 -0.430 0.000 1.295 48 N HN -0.272 nan 8.380 nan 0.000 0.530 49 P HA -0.115 nan 4.420 nan 0.000 0.218 49 P C 0.683 177.961 177.300 -0.036 0.000 1.146 49 P CA 1.372 64.426 63.100 -0.077 0.000 0.820 49 P CB 0.329 31.993 31.700 -0.060 0.000 0.778 50 S N -2.105 113.578 115.700 -0.028 0.000 2.558 50 S HA 0.210 4.680 4.470 0.000 0.000 0.217 50 S C 1.424 176.048 174.600 0.040 0.000 0.975 50 S CA 0.576 58.777 58.200 0.003 0.000 0.912 50 S CB -0.727 62.475 63.200 0.004 0.000 0.776 50 S HN 0.321 nan 8.310 nan 0.000 0.526 51 G N 2.405 111.252 108.800 0.077 0.000 2.356 51 G HA2 -0.218 3.742 3.960 0.000 0.000 0.296 51 G HA3 -0.218 3.742 3.960 0.000 0.000 0.296 51 G C -0.293 174.742 174.900 0.225 0.000 1.022 51 G CA 0.006 45.236 45.100 0.217 0.000 0.961 51 G HN 0.412 nan 8.290 nan 0.000 0.510 52 Q N -1.300 118.645 119.800 0.242 0.000 2.348 52 Q HA 0.722 5.062 4.340 0.000 0.000 0.271 52 Q C -0.371 175.786 176.000 0.261 0.000 1.067 52 Q CA -0.943 54.965 55.803 0.174 0.000 0.839 52 Q CB 2.809 31.599 28.738 0.087 0.000 1.354 52 Q HN 0.402 nan 8.270 nan 0.000 0.447 53 V N 3.011 123.019 119.914 0.156 0.000 2.604 53 V HA 0.551 4.671 4.120 0.000 0.000 0.305 53 V C -2.306 173.854 176.094 0.109 0.000 1.043 53 V CA -2.016 60.383 62.300 0.164 0.000 0.888 53 V CB 2.317 34.180 31.823 0.067 0.000 0.995 53 V HN 0.667 nan 8.190 nan 0.000 0.429 54 P HA 0.499 nan 4.420 nan 0.000 0.281 54 P C -1.587 175.810 177.300 0.162 0.000 1.264 54 P CA -0.688 62.499 63.100 0.144 0.000 0.824 54 P CB 2.099 33.850 31.700 0.085 0.000 1.092 55 L N 1.205 122.567 121.223 0.231 0.000 2.464 55 L HA 0.495 4.835 4.340 0.000 0.000 0.266 55 L C -1.586 175.443 176.870 0.266 0.000 0.965 55 L CA -0.848 54.116 54.840 0.206 0.000 0.833 55 L CB 1.888 44.033 42.059 0.142 0.000 1.296 55 L HN 0.169 nan 8.230 nan 0.000 0.405 56 L N 4.155 125.470 121.223 0.154 0.000 2.280 56 L HA 0.492 4.832 4.340 0.000 0.000 0.287 56 L C -0.217 176.739 176.870 0.144 0.000 1.023 56 L CA 0.108 55.006 54.840 0.095 0.000 0.819 56 L CB 1.333 43.330 42.059 -0.103 0.000 1.212 56 L HN 0.735 nan 8.230 nan 0.000 0.420 57 E N 2.558 122.898 120.200 0.232 0.000 2.052 57 E HA 0.108 4.458 4.350 0.000 0.000 0.283 57 E C 0.270 176.895 176.600 0.042 0.000 1.071 57 E CA 0.376 56.830 56.400 0.090 0.000 0.851 57 E CB 0.799 30.617 29.700 0.196 0.000 1.066 57 E HN 0.844 nan 8.360 nan 0.000 0.396 58 T N 1.004 115.518 114.554 -0.066 0.000 3.033 58 T HA 0.357 4.707 4.350 0.000 0.000 0.248 58 T C 0.660 175.389 174.700 0.048 0.000 1.040 58 T CA 0.233 62.352 62.100 0.032 0.000 1.133 58 T CB 0.486 69.245 68.868 -0.183 0.000 0.895 58 T HN 0.304 nan 8.240 nan 0.000 0.465 59 A N 1.455 124.229 122.820 -0.076 0.000 2.485 59 A HA 0.774 5.094 4.320 0.000 0.000 0.292 59 A C -3.015 174.493 177.584 -0.126 0.000 1.147 59 A CA -2.316 49.684 52.037 -0.062 0.000 0.750 59 A CB 0.644 19.612 19.000 -0.053 0.000 1.331 59 A HN 0.071 nan 8.150 nan 0.000 0.419 60 P HA 0.200 nan 4.420 nan 0.000 0.257 60 P C 0.913 178.131 177.300 -0.136 0.000 1.189 60 P CA 2.342 65.394 63.100 -0.081 0.000 0.780 60 P CB 0.153 31.832 31.700 -0.034 0.000 0.772 61 G N 2.593 111.262 108.800 -0.218 0.000 2.187 61 G HA2 -0.316 3.645 3.960 0.000 0.000 0.261 61 G HA3 -0.316 3.645 3.960 0.000 0.000 0.261 61 G C 0.271 174.911 174.900 -0.433 0.000 1.000 61 G CA 0.125 45.072 45.100 -0.254 0.000 0.718 61 G HN 0.656 nan 8.290 nan 0.000 0.519 62 R N -0.339 119.818 120.500 -0.571 0.000 2.387 62 R HA 0.685 5.025 4.340 0.000 0.000 0.314 62 R C -0.798 175.157 176.300 -0.575 0.000 0.958 62 R CA -0.790 55.071 56.100 -0.399 0.000 0.846 62 R CB 0.608 30.794 30.300 -0.189 0.000 1.147 62 R HN 0.187 nan 8.270 nan 0.000 0.447 63 Y N 3.740 124.002 120.300 -0.063 0.000 2.446 63 Y HA 0.483 5.034 4.550 0.000 0.000 0.345 63 Y C -0.757 175.077 175.900 -0.110 0.000 0.984 63 Y CA -1.215 56.836 58.100 -0.082 0.000 1.058 63 Y CB 1.914 40.305 38.460 -0.114 0.000 1.220 63 Y HN 0.432 nan 8.280 nan 0.000 0.455 64 L N 2.639 123.874 121.223 0.020 0.000 2.333 64 L HA 0.942 5.282 4.340 0.000 0.000 0.280 64 L C -0.593 176.273 176.870 -0.007 0.000 1.004 64 L CA -0.350 54.459 54.840 -0.052 0.000 0.820 64 L CB 1.030 42.965 42.059 -0.207 0.000 1.247 64 L HN 0.773 nan 8.230 nan 0.000 0.416 65 A N 3.049 125.866 122.820 -0.005 0.000 2.312 65 A HA 0.897 5.218 4.320 0.000 0.000 0.310 65 A C -0.866 176.723 177.584 0.008 0.000 1.139 65 A CA -0.344 51.698 52.037 0.007 0.000 0.886 65 A CB 0.692 19.691 19.000 -0.003 0.000 1.350 65 A HN 0.725 nan 8.150 nan 0.000 0.479 66 E N -0.573 119.637 120.200 0.018 0.000 7.468 66 E HA -0.135 4.215 4.350 0.000 0.000 0.282 66 E C 0.856 177.462 176.600 0.009 0.000 0.816 66 E CA 0.770 57.179 56.400 0.015 0.000 1.479 66 E CB -1.496 28.210 29.700 0.009 0.000 0.915 66 E HN 1.077 nan 8.360 nan 0.000 0.264 67 S N 1.764 117.469 115.700 0.008 0.000 2.400 67 S HA -0.194 4.276 4.470 0.000 0.000 0.232 67 S C 1.289 175.886 174.600 -0.005 0.000 1.025 67 S CA 1.406 59.603 58.200 -0.005 0.000 0.993 67 S CB 0.048 63.237 63.200 -0.018 0.000 0.808 67 S HN 0.424 nan 8.310 nan 0.000 0.478 68 N N 2.400 121.091 118.700 -0.015 0.000 2.270 68 N HA 0.216 4.956 4.740 0.000 0.000 0.181 68 N C 1.852 177.378 175.510 0.026 0.000 1.016 68 N CA 1.282 54.319 53.050 -0.023 0.000 0.870 68 N CB -0.793 37.627 38.487 -0.112 0.000 0.979 68 N HN 0.600 nan 8.380 nan 0.000 0.431 69 A N 0.686 123.517 122.820 0.018 0.000 1.929 69 A HA 0.033 4.353 4.320 0.000 0.000 0.216 69 A C 2.201 179.875 177.584 0.150 0.000 1.176 69 A CA 0.666 52.749 52.037 0.077 0.000 0.628 69 A CB -0.544 18.476 19.000 0.032 0.000 0.816 69 A HN 0.186 nan 8.150 nan 0.000 0.444 70 I N -0.146 120.470 120.570 0.076 0.000 2.226 70 I HA -0.264 3.906 4.170 0.000 0.000 0.245 70 I C 2.336 178.510 176.117 0.095 0.000 1.100 70 I CA 1.020 62.356 61.300 0.061 0.000 1.374 70 I CB -0.308 37.681 38.000 -0.017 0.000 1.057 70 I HN 0.291 nan 8.210 nan 0.000 0.413 71 L N -0.398 120.869 121.223 0.073 0.000 2.046 71 L HA -0.250 4.090 4.340 0.000 0.000 0.208 71 L C 2.528 179.460 176.870 0.102 0.000 1.077 71 L CA 1.467 56.338 54.840 0.051 0.000 0.747 71 L CB -0.684 41.401 42.059 0.044 0.000 0.896 71 L HN 0.556 nan 8.230 nan 0.000 0.432 72 W N 0.300 121.604 121.300 0.005 0.000 2.355 72 W HA -0.317 4.343 4.660 0.000 0.000 0.309 72 W C 2.651 179.190 176.519 0.033 0.000 1.206 72 W CA 1.853 59.209 57.345 0.018 0.000 1.284 72 W CB -0.644 28.832 29.460 0.026 0.000 1.145 72 W HN 0.186 nan 8.180 nan 0.000 0.502 73 Y N 1.221 121.623 120.300 0.170 0.000 2.114 73 Y HA -0.288 4.262 4.550 0.000 0.000 0.282 73 Y C 2.573 178.440 175.900 -0.055 0.000 1.165 73 Y CA 2.780 60.919 58.100 0.065 0.000 1.148 73 Y CB -0.858 37.637 38.460 0.058 0.000 0.972 73 Y HN -0.150 nan 8.280 nan 0.000 0.504 74 L N -0.721 120.462 121.223 -0.067 0.000 2.217 74 L HA -0.084 4.257 4.340 0.000 0.000 0.211 74 L C 2.447 179.208 176.870 -0.181 0.000 1.107 74 L CA 0.873 55.627 54.840 -0.143 0.000 0.783 74 L CB -0.570 41.427 42.059 -0.104 0.000 0.919 74 L HN 0.332 nan 8.230 nan 0.000 0.442 75 A N -0.814 121.873 122.820 -0.223 0.000 2.195 75 A HA 0.131 4.451 4.320 0.000 0.000 0.210 75 A C 0.976 178.361 177.584 -0.332 0.000 1.165 75 A CA -0.126 51.760 52.037 -0.251 0.000 0.806 75 A CB -0.063 18.788 19.000 -0.247 0.000 0.847 75 A HN 0.063 nan 8.150 nan 0.000 0.482 76 V N 0.839 120.510 119.914 -0.405 0.000 2.557 76 V HA 0.353 4.473 4.120 0.000 0.000 0.301 76 V C 1.588 177.532 176.094 -0.250 0.000 1.026 76 V CA 1.424 63.490 62.300 -0.391 0.000 1.137 76 V CB 0.007 31.621 31.823 -0.348 0.000 0.917 76 V HN 1.116 nan 8.190 nan 0.000 0.484 77 G N 3.692 112.368 108.800 -0.205 0.000 2.160 77 G HA2 -0.227 3.733 3.960 0.000 0.000 0.251 77 G HA3 -0.227 3.733 3.960 0.000 0.000 0.251 77 G C 0.252 175.079 174.900 -0.121 0.000 1.008 77 G CA 0.578 45.595 45.100 -0.138 0.000 0.724 77 G HN 1.249 nan 8.290 nan 0.000 0.514 78 T N -3.864 110.606 114.554 -0.140 0.000 2.883 78 T HA 0.722 5.072 4.350 0.000 0.000 0.284 78 T C 1.692 176.326 174.700 -0.109 0.000 1.041 78 T CA 0.765 62.797 62.100 -0.113 0.000 1.007 78 T CB 1.282 70.082 68.868 -0.113 0.000 1.220 78 T HN 1.070 nan 8.240 nan 0.000 0.552 79 S N -0.047 115.598 115.700 -0.092 0.000 2.469 79 S HA -0.013 4.457 4.470 0.000 0.000 0.238 79 S C 1.622 176.162 174.600 -0.099 0.000 0.998 79 S CA 0.554 58.701 58.200 -0.089 0.000 0.957 79 S CB -0.875 62.278 63.200 -0.079 0.000 0.764 79 S HN 0.612 nan 8.310 nan 0.000 0.514 80 L N 0.844 122.002 121.223 -0.107 0.000 2.592 80 L HA 0.397 4.737 4.340 0.000 0.000 0.227 80 L C 0.944 177.740 176.870 -0.123 0.000 1.127 80 L CA -0.005 54.774 54.840 -0.103 0.000 0.884 80 L CB -0.210 41.793 42.059 -0.093 0.000 1.065 80 L HN 0.372 nan 8.230 nan 0.000 0.457 81 A N 0.834 123.557 122.820 -0.162 0.000 2.303 81 A HA 0.672 4.992 4.320 0.000 0.000 0.320 81 A C -2.352 175.158 177.584 -0.124 0.000 1.192 81 A CA -1.422 50.491 52.037 -0.206 0.000 0.821 81 A CB 0.546 19.339 19.000 -0.345 0.000 1.188 81 A HN -0.155 nan 8.150 nan 0.000 0.492 82 P HA 0.197 nan 4.420 nan 0.000 0.275 82 P C -0.282 177.003 177.300 -0.025 0.000 1.266 82 P CA -0.164 62.919 63.100 -0.028 0.000 0.793 82 P CB 0.934 32.649 31.700 0.025 0.000 1.074 83 D N -1.217 119.178 120.400 -0.008 0.000 2.162 83 D HA -0.024 4.616 4.640 0.000 0.000 0.205 83 D C 0.962 177.272 176.300 0.017 0.000 0.964 83 D CA 1.423 55.420 54.000 -0.005 0.000 0.847 83 D CB -0.163 40.633 40.800 -0.007 0.000 0.988 83 D HN 0.505 nan 8.370 nan 0.000 0.480 84 T N -1.650 112.925 114.554 0.036 0.000 2.927 84 T HA 0.381 4.731 4.350 0.000 0.000 0.281 84 T C 0.477 175.222 174.700 0.074 0.000 0.998 84 T CA -0.911 61.218 62.100 0.048 0.000 1.019 84 T CB 2.630 71.526 68.868 0.047 0.000 1.061 84 T HN -0.125 nan 8.240 nan 0.000 0.518 88 R N 1.645 122.255 120.500 0.183 0.000 2.083 88 R HA 0.055 4.396 4.340 0.000 0.000 0.237 88 R C 2.240 178.745 176.300 0.342 0.000 1.137 88 R CA 1.913 58.191 56.100 0.295 0.000 0.951 88 R CB -0.255 30.250 30.300 0.341 0.000 0.851 88 R HN 0.170 nan 8.270 nan 0.000 0.434 89 A N 0.744 123.704 122.820 0.233 0.000 1.940 89 A HA -0.247 4.073 4.320 0.000 0.000 0.219 89 A C 2.039 179.726 177.584 0.172 0.000 1.176 89 A CA 1.650 53.789 52.037 0.169 0.000 0.631 89 A CB -0.481 18.584 19.000 0.108 0.000 0.814 89 A HN 0.438 nan 8.150 nan 0.000 0.446 90 E N -0.319 119.994 120.200 0.188 0.000 2.106 90 E HA -0.106 4.244 4.350 0.000 0.000 0.192 90 E C 2.162 178.953 176.600 0.318 0.000 0.984 90 E CA 0.871 57.401 56.400 0.216 0.000 0.806 90 E CB -0.204 29.636 29.700 0.233 0.000 0.750 90 E HN 0.571 nan 8.360 nan 0.000 0.458 91 A N 1.016 124.030 122.820 0.324 0.000 1.873 91 A HA -0.134 4.186 4.320 0.000 0.000 0.215 91 A C 2.179 179.954 177.584 0.318 0.000 1.186 91 A CA 0.917 53.168 52.037 0.357 0.000 0.616 91 A CB -0.640 18.560 19.000 0.334 0.000 0.823 91 A HN 0.273 nan 8.150 nan 0.000 0.442 92 L N -0.552 120.838 121.223 0.279 0.000 2.079 92 L HA -0.282 4.058 4.340 0.000 0.000 0.210 92 L C 2.909 179.925 176.870 0.243 0.000 1.081 92 L CA 1.868 56.816 54.840 0.180 0.000 0.752 92 L CB -0.522 41.617 42.059 0.134 0.000 0.896 92 L HN 0.637 nan 8.230 nan 0.000 0.433 93 Q N -0.159 119.748 119.800 0.179 0.000 2.077 93 Q HA -0.210 4.130 4.340 0.000 0.000 0.206 93 Q C 0.771 176.736 176.000 -0.058 0.000 0.989 93 Q CA 1.512 57.333 55.803 0.031 0.000 0.853 93 Q CB -0.130 28.509 28.738 -0.165 0.000 0.907 93 Q HN 0.359 nan 8.270 nan 0.000 0.418 97 F N 2.416 122.349 119.950 -0.029 0.000 2.091 97 F HA -0.202 4.325 4.527 0.000 0.000 0.299 97 F C 2.486 178.037 175.800 -0.414 0.000 1.103 97 F CA 2.588 60.362 58.000 -0.377 0.000 1.228 97 F CB -0.227 38.617 39.000 -0.259 0.000 0.984 97 F HN 0.060 nan 8.300 nan 0.000 0.477 98 E N 0.172 120.305 120.200 -0.111 0.000 2.153 98 E HA -0.297 4.053 4.350 0.000 0.000 0.194 98 E C 2.089 178.585 176.600 -0.173 0.000 0.988 98 E CA 1.525 57.843 56.400 -0.138 0.000 0.811 98 E CB -0.279 29.449 29.700 0.047 0.000 0.746 98 E HN 0.580 nan 8.360 nan 0.000 0.466 99 Q N -0.363 119.361 119.800 -0.126 0.000 2.187 99 Q HA -0.136 4.204 4.340 0.000 0.000 0.199 99 Q C 1.873 177.865 176.000 -0.014 0.000 0.957 99 Q CA 2.016 57.805 55.803 -0.025 0.000 0.857 99 Q CB -0.220 28.541 28.738 0.039 0.000 0.929 99 Q HN 0.615 nan 8.270 nan 0.000 0.453 100 H N -3.032 116.010 119.070 -0.047 0.000 2.582 100 H HA 0.478 5.034 4.556 0.000 0.000 0.269 100 H C 1.332 176.575 175.328 -0.143 0.000 0.962 100 H CA 0.723 56.727 56.048 -0.073 0.000 1.230 100 H CB -0.013 29.721 29.762 -0.047 0.000 1.445 100 H HN 0.183 nan 8.280 nan 0.000 0.528 101 A N 0.369 122.821 122.820 -0.613 0.000 1.997 101 A HA 0.235 4.555 4.320 0.000 0.000 0.212 101 A C 1.683 179.104 177.584 -0.272 0.000 1.178 101 A CA 0.703 52.413 52.037 -0.546 0.000 0.698 101 A CB 0.005 18.223 19.000 -1.304 0.000 0.842 101 A HN 0.316 nan 8.150 nan 0.000 0.458 102 L N -0.888 120.218 121.223 -0.196 0.000 2.526 102 L HA 0.256 4.596 4.340 0.000 0.000 0.210 102 L C 0.771 177.760 176.870 0.198 0.000 1.048 102 L CA 0.525 55.389 54.840 0.041 0.000 0.852 102 L CB -0.362 41.730 42.059 0.055 0.000 1.128 102 L HN 0.447 nan 8.230 nan 0.000 0.482 103 E N 2.526 122.745 120.200 0.032 0.000 2.493 103 E HA 0.064 4.414 4.350 0.000 0.000 0.255 103 E C -2.077 174.362 176.600 -0.267 0.000 0.999 103 E CA -1.316 55.001 56.400 -0.138 0.000 0.934 103 E CB 0.334 30.041 29.700 0.011 0.000 0.940 103 E HN 0.070 nan 8.360 nan 0.000 0.473 127 L N -0.056 121.241 121.223 0.123 0.000 2.072 127 L HA 0.155 4.495 4.340 0.000 0.000 0.205 127 L C 2.133 179.113 176.870 0.184 0.000 1.079 127 L CA 2.814 57.783 54.840 0.214 0.000 0.752 127 L CB -1.438 40.723 42.059 0.170 0.000 0.906 127 L HN 0.597 nan 8.230 nan 0.000 0.436 128 E N -0.333 119.927 120.200 0.100 0.000 2.012 128 E HA -0.339 4.011 4.350 0.000 0.000 0.197 128 E C 2.080 178.715 176.600 0.058 0.000 1.007 128 E CA 1.826 58.260 56.400 0.057 0.000 0.816 128 E CB -0.183 29.541 29.700 0.040 0.000 0.762 128 E HN 0.820 nan 8.360 nan 0.000 0.451 129 D N 0.095 120.542 120.400 0.078 0.000 2.170 129 D HA -0.220 4.420 4.640 0.000 0.000 0.193 129 D C 1.715 178.082 176.300 0.113 0.000 1.004 129 D CA 1.849 55.899 54.000 0.084 0.000 0.860 129 D CB -0.366 40.484 40.800 0.082 0.000 0.931 129 D HN 0.468 nan 8.370 nan 0.000 0.448 130 W N 1.453 122.744 121.300 -0.015 0.000 2.388 130 W HA -0.143 4.517 4.660 0.000 0.000 0.294 130 W C 1.753 178.250 176.519 -0.036 0.000 1.212 130 W CA 0.894 58.215 57.345 -0.041 0.000 1.271 130 W CB -0.787 28.632 29.460 -0.069 0.000 1.126 130 W HN 0.197 nan 8.180 nan 0.000 0.535 131 L N 1.318 122.278 121.223 -0.437 0.000 2.109 131 L HA -0.061 4.279 4.340 0.000 0.000 0.207 131 L C 2.412 179.143 176.870 -0.231 0.000 1.086 131 L CA 2.060 56.597 54.840 -0.506 0.000 0.760 131 L CB -0.827 41.078 42.059 -0.256 0.000 0.910 131 L HN -0.241 nan 8.230 nan 0.000 0.437 132 E N 0.225 120.374 120.200 -0.085 0.000 2.152 132 E HA -0.183 4.168 4.350 0.000 0.000 0.192 132 E C 2.276 178.913 176.600 0.062 0.000 0.983 132 E CA 0.832 57.255 56.400 0.039 0.000 0.818 132 E CB -0.108 29.622 29.700 0.050 0.000 0.758 132 E HN 0.546 nan 8.360 nan 0.000 0.467 133 R N 0.120 120.617 120.500 -0.004 0.000 2.090 133 R HA -0.050 4.290 4.340 0.000 0.000 0.228 133 R C 2.281 178.551 176.300 -0.050 0.000 1.110 133 R CA 1.161 57.265 56.100 0.006 0.000 0.973 133 R CB -0.237 30.086 30.300 0.039 0.000 0.869 133 R HN 0.135 nan 8.270 nan 0.000 0.440 134 G N -0.644 108.057 108.800 -0.165 0.000 2.408 134 G HA2 -0.304 3.656 3.960 0.000 0.000 0.217 134 G HA3 -0.304 3.656 3.960 0.000 0.000 0.217 134 G C 1.272 176.113 174.900 -0.099 0.000 1.150 134 G CA 0.429 45.385 45.100 -0.240 0.000 0.776 134 G HN 0.453 nan 8.290 nan 0.000 0.542 135 Y N 1.536 121.735 120.300 -0.169 0.000 2.200 135 Y HA 0.077 4.627 4.550 0.000 0.000 0.290 135 Y C 2.905 178.794 175.900 -0.018 0.000 1.137 135 Y CA 1.205 59.267 58.100 -0.065 0.000 1.163 135 Y CB 0.069 38.540 38.460 0.018 0.000 0.988 135 Y HN 0.249 nan 8.280 nan 0.000 0.518 136 A N 0.330 123.141 122.820 -0.014 0.000 1.969 136 A HA -0.072 4.248 4.320 0.000 0.000 0.218 136 A C 2.292 179.870 177.584 -0.010 0.000 1.169 136 A CA 1.346 53.349 52.037 -0.057 0.000 0.635 136 A CB -1.219 17.799 19.000 0.030 0.000 0.810 136 A HN 0.588 nan 8.150 nan 0.000 0.445 137 A N 0.020 122.845 122.820 0.009 0.000 1.902 137 A HA -0.053 4.267 4.320 0.000 0.000 0.217 137 A C 2.127 179.745 177.584 0.056 0.000 1.181 137 A CA 1.441 53.551 52.037 0.122 0.000 0.623 137 A CB -0.616 18.367 19.000 -0.028 0.000 0.818 137 A HN 0.468 nan 8.150 nan 0.000 0.443 138 L N -1.110 119.999 121.223 -0.190 0.000 2.042 138 L HA -0.274 4.066 4.340 0.000 0.000 0.210 138 L C 2.881 179.446 176.870 -0.509 0.000 1.076 138 L CA 1.839 56.361 54.840 -0.529 0.000 0.749 138 L CB -0.455 40.960 42.059 -1.073 0.000 0.893 138 L HN 0.440 nan 8.230 nan 0.000 0.432 139 Q N -0.156 119.480 119.800 -0.273 0.000 2.084 139 Q HA -0.073 4.267 4.340 0.000 0.000 0.202 139 Q C 0.951 176.982 176.000 0.051 0.000 0.978 139 Q CA 0.886 56.693 55.803 0.007 0.000 0.844 139 Q CB -0.202 28.540 28.738 0.006 0.000 0.898 139 Q HN 0.227 nan 8.270 nan 0.000 0.426 143 N N 0.581 119.327 118.700 0.076 0.000 2.149 143 N HA -0.175 4.565 4.740 0.000 0.000 0.188 143 N C 1.528 177.064 175.510 0.044 0.000 1.019 143 N CA 1.675 54.762 53.050 0.063 0.000 0.857 143 N CB -0.490 38.048 38.487 0.085 0.000 0.997 143 N HN 0.394 nan 8.380 nan 0.000 0.426 144 H N 0.519 119.560 119.070 -0.048 0.000 2.363 144 H HA 0.101 4.657 4.556 0.000 0.000 0.301 144 H C 1.711 176.886 175.328 -0.255 0.000 1.074 144 H CA 0.763 56.746 56.048 -0.108 0.000 1.354 144 H CB 0.109 29.799 29.762 -0.121 0.000 1.397 144 H HN 0.123 nan 8.280 nan 0.000 0.516 145 L N 0.740 121.763 121.223 -0.333 0.000 2.465 145 L HA -0.078 4.262 4.340 0.000 0.000 0.224 145 L C 2.450 179.170 176.870 -0.250 0.000 1.145 145 L CA 0.417 55.008 54.840 -0.415 0.000 0.834 145 L CB -0.098 41.711 42.059 -0.417 0.000 0.944 145 L HN 0.136 nan 8.230 nan 0.000 0.451 146 K N 0.016 120.315 120.400 -0.169 0.000 2.147 146 K HA -0.103 4.217 4.320 0.000 0.000 0.205 146 K C 1.553 178.070 176.600 -0.139 0.000 1.049 146 K CA 1.819 58.038 56.287 -0.113 0.000 0.936 146 K CB -0.087 32.377 32.500 -0.061 0.000 0.722 146 K HN 0.439 nan 8.250 nan 0.000 0.446 147 T N -2.319 112.112 114.554 -0.204 0.000 3.091 147 T HA 0.208 4.558 4.350 0.000 0.000 0.277 147 T C 0.140 174.698 174.700 -0.237 0.000 0.996 147 T CA -0.648 61.343 62.100 -0.182 0.000 0.897 147 T CB 0.184 68.968 68.868 -0.141 0.000 1.109 147 T HN -0.080 nan 8.240 nan 0.000 0.534 148 N N 0.789 119.285 118.700 -0.340 0.000 2.277 148 N HA 0.296 5.036 4.740 0.000 0.000 0.286 148 N C -0.854 174.436 175.510 -0.367 0.000 1.140 148 N CA -0.427 52.407 53.050 -0.359 0.000 0.799 148 N CB 2.582 40.713 38.487 -0.594 0.000 1.596 148 N HN -0.118 nan 8.380 nan 0.000 0.473 149 D N 0.048 120.263 120.400 -0.309 0.000 2.271 149 D HA 0.087 4.727 4.640 0.000 0.000 0.206 149 D C -0.424 175.403 176.300 -0.787 0.000 0.967 149 D CA 1.414 55.111 54.000 -0.505 0.000 0.867 149 D CB 0.341 40.825 40.800 -0.526 0.000 0.960 149 D HN 0.443 nan 8.370 nan 0.000 0.509 150 Y N -1.748 118.463 120.300 -0.149 0.000 2.576 150 Y HA 0.258 4.808 4.550 0.000 0.000 0.346 150 Y C 0.521 176.253 175.900 -0.279 0.000 1.018 150 Y CA -1.121 56.921 58.100 -0.095 0.000 1.050 150 Y CB 0.895 39.384 38.460 0.049 0.000 1.280 150 Y HN -0.326 nan 8.280 nan 0.000 0.474 151 F N 0.881 120.817 119.950 -0.024 0.000 2.113 151 F HA 0.093 4.620 4.527 0.000 0.000 0.297 151 F C 1.211 176.959 175.800 -0.086 0.000 1.103 151 F CA 1.443 59.205 58.000 -0.396 0.000 1.248 151 F CB -0.113 38.373 39.000 -0.858 0.000 0.999 151 F HN 0.468 nan 8.300 nan 0.000 0.475 152 A N -1.685 121.287 122.820 0.253 0.000 2.435 152 A HA 0.703 5.023 4.320 0.000 0.000 0.304 152 A C 0.698 178.407 177.584 0.209 0.000 1.064 152 A CA -0.290 51.918 52.037 0.286 0.000 0.727 152 A CB 1.140 20.344 19.000 0.340 0.000 1.284 152 A HN 0.851 nan 8.150 nan 0.000 0.415 153 A N 0.304 123.234 122.820 0.184 0.000 2.945 153 A HA 0.199 4.519 4.320 0.000 0.000 0.263 153 A C 2.159 179.794 177.584 0.085 0.000 1.293 153 A CA 1.937 54.045 52.037 0.118 0.000 0.944 153 A CB -1.893 17.161 19.000 0.089 0.000 1.093 153 A HN 3.120 nan 8.150 nan 0.000 0.786 154 G N -1.875 106.995 108.800 0.117 0.000 2.203 154 G HA2 -0.106 3.854 3.960 0.000 0.000 0.263 154 G HA3 -0.106 3.854 3.960 0.000 0.000 0.263 154 G C -0.028 174.900 174.900 0.047 0.000 1.012 154 G CA 1.856 47.028 45.100 0.120 0.000 0.749 154 G HN 2.390 nan 8.290 nan 0.000 0.512 155 Q N -1.831 117.912 119.800 -0.094 0.000 2.511 155 Q HA 0.726 5.066 4.340 0.000 0.000 0.289 155 Q C -0.523 175.115 176.000 -0.602 0.000 1.021 155 Q CA -1.422 54.101 55.803 -0.467 0.000 0.785 155 Q CB 1.431 30.020 28.738 -0.249 0.000 1.472 155 Q HN 0.528 nan 8.270 nan 0.000 0.411 156 L N 2.363 123.060 121.223 -0.877 0.000 2.513 156 L HA 0.260 4.600 4.340 0.000 0.000 0.272 156 L C -0.518 176.293 176.870 -0.099 0.000 1.187 156 L CA 1.232 55.878 54.840 -0.322 0.000 0.895 156 L CB 0.587 42.507 42.059 -0.232 0.000 1.147 156 L HN 0.907 nan 8.230 nan 0.000 0.483 157 T N 1.327 115.908 114.554 0.045 0.000 2.831 157 T HA 0.374 4.724 4.350 0.000 0.000 0.287 157 T C 1.438 176.187 174.700 0.081 0.000 1.070 157 T CA -0.209 61.918 62.100 0.046 0.000 1.010 157 T CB 0.578 69.501 68.868 0.091 0.000 1.264 157 T HN 0.590 nan 8.240 nan 0.000 0.532 158 I N -0.689 119.913 120.570 0.054 0.000 2.502 158 I HA -0.028 4.142 4.170 0.000 0.000 0.258 158 I C 2.464 178.671 176.117 0.149 0.000 1.172 158 I CA 1.579 62.927 61.300 0.080 0.000 1.430 158 I CB -0.975 37.059 38.000 0.057 0.000 1.086 158 I HN 0.671 nan 8.210 nan 0.000 0.440 159 A N 1.525 124.465 122.820 0.201 0.000 1.930 159 A HA -0.183 4.137 4.320 0.000 0.000 0.217 159 A C 2.023 179.768 177.584 0.268 0.000 1.175 159 A CA 1.950 54.126 52.037 0.232 0.000 0.627 159 A CB -0.592 18.581 19.000 0.289 0.000 0.815 159 A HN 0.543 nan 8.150 nan 0.000 0.443 160 D N -0.001 120.630 120.400 0.385 0.000 2.123 160 D HA -0.074 4.566 4.640 0.000 0.000 0.200 160 D C 1.932 178.546 176.300 0.524 0.000 0.976 160 D CA 1.204 55.605 54.000 0.668 0.000 0.831 160 D CB -0.244 40.981 40.800 0.707 0.000 0.974 160 D HN 0.512 nan 8.370 nan 0.000 0.469 161 I N 1.811 122.541 120.570 0.268 0.000 2.208 161 I HA -0.265 3.905 4.170 0.000 0.000 0.245 161 I C 2.700 178.907 176.117 0.149 0.000 1.097 161 I CA 0.952 62.343 61.300 0.151 0.000 1.363 161 I CB -0.305 37.709 38.000 0.023 0.000 1.051 161 I HN -0.095 nan 8.210 nan 0.000 0.413 162 A N 1.031 123.930 122.820 0.131 0.000 1.873 162 A HA -0.214 4.106 4.320 0.000 0.000 0.218 162 A C 2.302 179.969 177.584 0.139 0.000 1.193 162 A CA 1.761 53.851 52.037 0.090 0.000 0.629 162 A CB -0.984 18.062 19.000 0.077 0.000 0.826 162 A HN 0.402 nan 8.150 nan 0.000 0.447 163 L N -2.462 118.888 121.223 0.212 0.000 2.156 163 L HA -0.126 4.214 4.340 0.000 0.000 0.208 163 L C 2.493 179.642 176.870 0.464 0.000 1.095 163 L CA 1.199 56.178 54.840 0.231 0.000 0.770 163 L CB -0.428 41.593 42.059 -0.064 0.000 0.914 163 L HN 0.592 nan 8.230 nan 0.000 0.439 164 Y N 0.747 121.304 120.300 0.427 0.000 2.181 164 Y HA -0.205 4.345 4.550 0.000 0.000 0.288 164 Y C 2.301 178.354 175.900 0.255 0.000 1.146 164 Y CA 1.390 59.674 58.100 0.306 0.000 1.164 164 Y CB -0.697 37.790 38.460 0.045 0.000 0.982 164 Y HN 0.114 nan 8.280 nan 0.000 0.515 165 G N -0.500 108.373 108.800 0.120 0.000 2.631 165 G HA2 -0.363 3.597 3.960 0.000 0.000 0.219 165 G HA3 -0.363 3.597 3.960 0.000 0.000 0.219 165 G C 1.292 176.223 174.900 0.052 0.000 1.214 165 G CA 1.763 46.873 45.100 0.017 0.000 0.785 165 G HN 0.494 nan 8.290 nan 0.000 0.596 166 Y N 0.716 121.112 120.300 0.160 0.000 2.448 166 Y HA 0.120 4.670 4.550 0.000 0.000 0.289 166 Y C 3.287 179.238 175.900 0.084 0.000 1.114 166 Y CA 1.074 59.255 58.100 0.136 0.000 1.235 166 Y CB -0.568 37.979 38.460 0.145 0.000 1.045 166 Y HN 0.141 nan 8.280 nan 0.000 0.554 167 T N -1.054 113.638 114.554 0.231 0.000 2.788 167 T HA -0.248 4.102 4.350 0.000 0.000 0.268 167 T C 1.621 176.370 174.700 0.082 0.000 1.044 167 T CA 1.943 64.143 62.100 0.166 0.000 1.139 167 T CB -0.441 68.606 68.868 0.297 0.000 0.867 167 T HN 0.502 nan 8.240 nan 0.000 0.454 168 H N 1.900 120.855 119.070 -0.190 0.000 2.267 168 H HA -0.089 4.467 4.556 0.000 0.000 0.297 168 H C 2.310 177.628 175.328 -0.017 0.000 1.080 168 H CA 2.263 58.156 56.048 -0.258 0.000 1.278 168 H CB -0.723 28.721 29.762 -0.530 0.000 1.365 168 H HN 0.171 nan 8.280 nan 0.000 0.489 169 V N -0.239 119.641 119.914 -0.058 0.000 2.278 169 V HA -0.281 3.839 4.120 0.000 0.000 0.251 169 V C 2.454 178.539 176.094 -0.015 0.000 1.062 169 V CA 2.449 64.723 62.300 -0.042 0.000 1.038 169 V CB -1.772 30.166 31.823 0.191 0.000 0.646 169 V HN 0.634 nan 8.190 nan 0.000 0.447 170 A N 0.286 123.104 122.820 -0.004 0.000 1.933 170 A HA -0.272 4.048 4.320 0.000 0.000 0.218 170 A C 2.028 179.695 177.584 0.137 0.000 1.175 170 A CA 2.285 54.294 52.037 -0.045 0.000 0.628 170 A CB -0.998 17.919 19.000 -0.138 0.000 0.814 170 A HN 0.717 nan 8.150 nan 0.000 0.444 171 D N -1.022 119.416 120.400 0.062 0.000 2.097 171 D HA -0.118 4.522 4.640 0.000 0.000 0.197 171 D C 1.767 178.097 176.300 0.050 0.000 0.984 171 D CA 1.211 55.262 54.000 0.084 0.000 0.826 171 D CB -0.108 40.727 40.800 0.059 0.000 0.973 171 D HN 0.251 nan 8.370 nan 0.000 0.460 172 Q N -0.717 119.040 119.800 -0.072 0.000 2.444 172 Q HA 0.097 4.437 4.340 0.000 0.000 0.206 172 Q C 0.663 176.663 176.000 0.001 0.000 0.948 172 Q CA 0.180 55.928 55.803 -0.092 0.000 0.946 172 Q CB -0.196 28.359 28.738 -0.306 0.000 1.027 172 Q HN 0.460 nan 8.270 nan 0.000 0.513 173 C N 0.227 119.585 119.300 0.098 0.000 3.114 173 C HA 0.357 4.817 4.460 0.000 0.000 0.215 173 C C 0.547 175.690 174.990 0.256 0.000 1.759 173 C CA -0.102 59.019 59.018 0.172 0.000 1.455 173 C CB -0.487 27.370 27.740 0.195 0.000 2.528 173 C HN 0.656 nan 8.230 nan 0.000 0.511 174 D N -0.353 120.124 120.400 0.127 0.000 2.792 174 D HA -0.228 4.412 4.640 0.000 0.000 0.192 174 D C -0.350 175.904 176.300 -0.077 0.000 1.007 174 D CA 0.857 54.853 54.000 -0.006 0.000 1.020 174 D CB -2.145 38.597 40.800 -0.096 0.000 1.089 174 D HN 0.604 nan 8.370 nan 0.000 0.438 175 F N 1.875 121.839 119.950 0.024 0.000 2.529 175 F HA 0.253 4.780 4.527 0.000 0.000 0.365 175 F C 1.388 177.226 175.800 0.063 0.000 1.102 175 F CA 0.153 58.174 58.000 0.034 0.000 1.271 175 F CB 0.472 39.490 39.000 0.030 0.000 1.120 175 F HN -0.173 nan 8.300 nan 0.000 0.579 176 D N 3.951 124.430 120.400 0.132 0.000 2.383 176 D HA 0.106 4.746 4.640 0.000 0.000 0.245 176 D C 0.162 176.607 176.300 0.243 0.000 1.263 176 D CA 0.059 54.135 54.000 0.128 0.000 0.936 176 D CB 0.407 41.231 40.800 0.039 0.000 1.053 176 D HN 0.254 nan 8.370 nan 0.000 0.507 177 L N 2.934 124.314 121.223 0.262 0.000 2.667 177 L HA 0.068 4.408 4.340 0.000 0.000 0.232 177 L C 2.242 179.256 176.870 0.241 0.000 1.138 177 L CA 0.315 55.392 54.840 0.394 0.000 0.921 177 L CB -0.843 41.432 42.059 0.359 0.000 1.180 177 L HN 0.461 nan 8.230 nan 0.000 0.487 178 S N -1.153 114.608 115.700 0.101 0.000 2.440 178 S HA -0.176 4.294 4.470 0.000 0.000 0.238 178 S C 1.802 176.362 174.600 -0.066 0.000 1.010 178 S CA 1.614 59.831 58.200 0.029 0.000 0.972 178 S CB -0.622 62.585 63.200 0.013 0.000 0.774 178 S HN 0.564 nan 8.310 nan 0.000 0.501 179 T N -2.067 112.345 114.554 -0.238 0.000 3.148 179 T HA 0.273 4.623 4.350 0.000 0.000 0.253 179 T C 0.051 174.388 174.700 -0.605 0.000 1.134 179 T CA -0.213 61.615 62.100 -0.454 0.000 1.051 179 T CB -0.650 67.903 68.868 -0.524 0.000 0.959 179 T HN 0.350 nan 8.240 nan 0.000 0.525 180 F N 1.937 121.935 119.950 0.080 0.000 2.532 180 F HA 0.411 4.938 4.527 0.000 0.000 0.313 180 F C -1.761 174.084 175.800 0.075 0.000 1.301 180 F CA -3.144 54.900 58.000 0.073 0.000 1.154 180 F CB 1.255 40.313 39.000 0.096 0.000 1.335 180 F HN -0.042 nan 8.300 nan 0.000 0.542 181 P HA -0.207 nan 4.420 nan 0.000 0.216 181 P C 1.676 179.043 177.300 0.112 0.000 1.153 181 P CA 1.676 64.841 63.100 0.108 0.000 0.848 181 P CB 0.319 32.049 31.700 0.051 0.000 0.787 182 A N 0.015 122.894 122.820 0.099 0.000 1.908 182 A HA -0.148 4.172 4.320 0.000 0.000 0.218 182 A C 2.481 180.141 177.584 0.126 0.000 1.181 182 A CA 2.086 54.161 52.037 0.064 0.000 0.627 182 A CB -1.736 17.268 19.000 0.007 0.000 0.818 182 A HN 0.065 nan 8.150 nan 0.000 0.445 183 V N 0.754 120.784 119.914 0.193 0.000 2.295 183 V HA -0.329 3.791 4.120 0.000 0.000 0.246 183 V C 2.170 178.500 176.094 0.393 0.000 1.049 183 V CA 2.386 64.870 62.300 0.307 0.000 1.024 183 V CB -1.281 30.703 31.823 0.267 0.000 0.648 183 V HN 0.681 nan 8.190 nan 0.000 0.447 184 N N 0.612 119.480 118.700 0.279 0.000 2.104 184 N HA -0.158 4.582 4.740 0.000 0.000 0.190 184 N C 1.928 177.532 175.510 0.156 0.000 1.024 184 N CA 1.293 54.472 53.050 0.215 0.000 0.853 184 N CB -0.385 38.202 38.487 0.167 0.000 1.008 184 N HN 0.488 nan 8.380 nan 0.000 0.424 185 A N 0.519 123.414 122.820 0.126 0.000 1.933 185 A HA -0.186 4.134 4.320 0.000 0.000 0.218 185 A C 1.949 179.568 177.584 0.058 0.000 1.175 185 A CA 1.239 53.313 52.037 0.063 0.000 0.628 185 A CB -1.079 17.939 19.000 0.030 0.000 0.814 185 A HN 0.654 nan 8.150 nan 0.000 0.444 186 W N 0.694 121.950 121.300 -0.074 0.000 2.358 186 W HA -0.157 4.503 4.660 0.000 0.000 0.303 186 W C 1.633 178.161 176.519 0.015 0.000 1.208 186 W CA 1.830 59.115 57.345 -0.101 0.000 1.274 186 W CB -0.370 29.007 29.460 -0.137 0.000 1.138 186 W HN 0.243 nan 8.180 nan 0.000 0.515 187 L N 0.723 121.904 121.223 -0.069 0.000 2.079 187 L HA -0.261 4.079 4.340 0.000 0.000 0.210 187 L C 2.743 179.479 176.870 -0.223 0.000 1.081 187 L CA 1.268 55.995 54.840 -0.190 0.000 0.752 187 L CB -0.870 41.276 42.059 0.145 0.000 0.896 187 L HN -0.108 nan 8.230 nan 0.000 0.433 188 R N 0.132 120.546 120.500 -0.145 0.000 2.081 188 R HA -0.097 4.243 4.340 0.000 0.000 0.235 188 R C 2.287 178.433 176.300 -0.255 0.000 1.131 188 R CA 1.190 57.187 56.100 -0.172 0.000 0.960 188 R CB -0.714 29.534 30.300 -0.088 0.000 0.856 188 R HN 0.314 nan 8.270 nan 0.000 0.436 189 R N -0.173 120.177 120.500 -0.251 0.000 2.103 189 R HA -0.103 4.237 4.340 0.000 0.000 0.242 189 R C 2.192 178.303 176.300 -0.315 0.000 1.142 189 R CA 1.661 57.619 56.100 -0.237 0.000 0.960 189 R CB -0.533 29.636 30.300 -0.217 0.000 0.858 189 R HN 0.018 nan 8.270 nan 0.000 0.439 190 V N 1.126 120.732 119.914 -0.514 0.000 2.343 190 V HA -0.234 3.886 4.120 0.000 0.000 0.247 190 V C 1.838 177.478 176.094 -0.757 0.000 1.051 190 V CA 1.934 63.875 62.300 -0.598 0.000 1.036 190 V CB -0.435 30.844 31.823 -0.906 0.000 0.654 190 V HN 0.377 nan 8.190 nan 0.000 0.451 191 E N -0.314 119.278 120.200 -1.014 0.000 2.268 191 E HA -0.213 4.137 4.350 0.000 0.000 0.195 191 E C 2.134 178.249 176.600 -0.807 0.000 0.995 191 E CA 0.785 56.216 56.400 -1.614 0.000 0.836 191 E CB -0.107 28.952 29.700 -1.067 0.000 0.763 191 E HN 0.655 nan 8.360 nan 0.000 0.491 192 Q N 0.257 119.791 119.800 -0.444 0.000 2.425 192 Q HA 0.037 4.377 4.340 0.000 0.000 0.204 192 Q C -0.029 175.880 176.000 -0.151 0.000 0.933 192 Q CA 0.284 55.950 55.803 -0.229 0.000 0.939 192 Q CB 0.544 29.184 28.738 -0.164 0.000 1.044 192 Q HN 0.055 nan 8.270 nan 0.000 0.513 193 T N 3.235 117.690 114.554 -0.165 0.000 2.888 193 T HA 0.122 4.472 4.350 0.000 0.000 0.301 193 T C -2.363 172.313 174.700 -0.040 0.000 1.001 193 T CA -1.053 60.995 62.100 -0.087 0.000 1.147 193 T CB 0.643 69.461 68.868 -0.082 0.000 0.931 193 T HN -0.033 nan 8.240 nan 0.000 0.541 194 P HA 0.225 nan 4.420 nan 0.000 0.264 194 P C 1.050 178.331 177.300 -0.033 0.000 1.193 194 P CA 0.801 63.883 63.100 -0.029 0.000 0.763 194 P CB 0.321 32.001 31.700 -0.033 0.000 0.810 195 G N 2.549 111.326 108.800 -0.039 0.000 2.195 195 G HA2 -0.283 3.677 3.960 0.000 0.000 0.246 195 G HA3 -0.283 3.677 3.960 0.000 0.000 0.246 195 G C 0.157 174.992 174.900 -0.109 0.000 0.984 195 G CA -0.458 44.591 45.100 -0.086 0.000 0.633 195 G HN 0.551 nan 8.290 nan 0.000 0.525 196 F N 2.553 122.385 119.950 -0.197 0.000 2.629 196 F HA 0.463 4.990 4.527 0.000 0.000 0.369 196 F C 0.864 176.514 175.800 -0.251 0.000 1.125 196 F CA 0.481 58.348 58.000 -0.221 0.000 1.330 196 F CB 0.330 39.206 39.000 -0.207 0.000 1.071 196 F HN 0.409 nan 8.300 nan 0.000 0.595 197 I N 2.973 122.935 120.570 -1.014 0.000 2.608 197 I HA 0.553 4.723 4.170 0.000 0.000 0.295 197 I C -0.138 175.485 176.117 -0.823 0.000 1.049 197 I CA -0.728 60.072 61.300 -0.834 0.000 1.063 197 I CB 1.858 39.325 38.000 -0.889 0.000 1.248 197 I HN 0.659 nan 8.210 nan 0.000 0.424 201 W N 2.882 124.158 121.300 -0.041 0.000 2.190 201 W HA 0.506 5.166 4.660 0.000 0.000 0.330 201 W C -0.109 176.412 176.519 0.003 0.000 1.299 201 W CA 0.727 58.064 57.345 -0.014 0.000 1.215 201 W CB 1.028 30.477 29.460 -0.019 0.000 1.147 201 W HN 0.054 nan 8.180 nan 0.000 0.563 202 T N 3.576 117.566 114.554 -0.941 0.000 2.906 202 T HA 0.584 4.934 4.350 0.000 0.000 0.295 202 T C -2.418 171.195 174.700 -1.812 0.000 1.075 202 T CA -1.975 59.481 62.100 -1.074 0.000 1.005 202 T CB 1.309 69.878 68.868 -0.498 0.000 1.136 202 T HN 0.231 nan 8.240 nan 0.000 0.498 203 P HA 0.000 nan 4.420 nan 0.000 0.216 203 P CA 0.000 62.637 63.100 -0.772 0.000 0.800 203 P CB 0.000 31.526 31.700 -0.291 0.000 0.726