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_A 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 0.000 174.650 174.600 0.083 0.000 1.055 2 S CA 0.000 58.248 58.200 0.080 0.000 1.107 2 S CB 0.000 63.266 63.200 0.110 0.000 0.593 3 Q N 2.832 122.671 119.800 0.063 0.000 2.297 3 Q HA -0.035 3.058 4.340 -2.078 0.000 0.204 3 Q C 1.468 177.499 176.000 0.052 0.000 0.962 3 Q CA 1.915 57.748 55.803 0.050 0.000 0.879 3 Q CB -0.100 28.657 28.738 0.031 0.000 0.947 3 Q HN 0.861 nan 8.270 nan 0.000 0.462 4 S N -0.279 115.461 115.700 0.066 0.000 2.439 4 S HA 0.026 3.249 4.470 -2.078 0.000 0.224 4 S C 1.500 176.140 174.600 0.066 0.000 1.029 4 S CA 0.409 58.638 58.200 0.049 0.000 0.946 4 S CB -0.166 63.056 63.200 0.037 0.000 0.797 4 S HN 0.334 nan 8.310 nan 0.000 0.504 5 N N 2.106 120.897 118.700 0.151 0.000 2.223 5 N HA -0.033 3.460 4.740 -2.078 0.000 0.185 5 N C 1.753 177.387 175.510 0.206 0.000 1.016 5 N CA 1.060 54.251 53.050 0.235 0.000 0.863 5 N CB -0.481 38.203 38.487 0.328 0.000 0.983 5 N HN 0.542 nan 8.380 nan 0.000 0.429 6 R N 1.179 121.769 120.500 0.149 0.000 2.081 6 R HA -0.056 3.037 4.340 -2.078 0.000 0.235 6 R C 1.950 178.304 176.300 0.091 0.000 1.131 6 R CA 1.261 57.434 56.100 0.123 0.000 0.960 6 R CB -0.028 30.323 30.300 0.085 0.000 0.856 6 R HN 0.278 nan 8.270 nan 0.000 0.436 7 E N 0.234 120.465 120.200 0.052 0.000 2.077 7 E HA -0.181 2.922 4.350 -2.078 0.000 0.193 7 E C 2.008 178.620 176.600 0.020 0.000 0.989 7 E CA 1.170 57.576 56.400 0.010 0.000 0.800 7 E CB -0.005 29.686 29.700 -0.016 0.000 0.746 7 E HN 0.368 nan 8.360 nan 0.000 0.452 8 L N 0.211 121.448 121.223 0.022 0.000 2.083 8 L HA -0.174 2.919 4.340 -2.078 0.000 0.209 8 L C 2.467 179.484 176.870 0.244 0.000 1.083 8 L CA 0.540 55.387 54.840 0.011 0.000 0.752 8 L CB -0.319 41.645 42.059 -0.158 0.000 0.899 8 L HN 0.082 nan 8.230 nan 0.000 0.433 9 V N -0.817 119.300 119.914 0.339 0.000 2.343 9 V HA -0.232 2.641 4.120 -2.078 0.000 0.247 9 V C 2.325 178.630 176.094 0.350 0.000 1.051 9 V CA 1.466 64.010 62.300 0.408 0.000 1.036 9 V CB -0.087 31.895 31.823 0.265 0.000 0.654 9 V HN 0.199 nan 8.190 nan 0.000 0.451 10 V N -0.030 120.008 119.914 0.205 0.000 2.407 10 V HA -0.196 2.677 4.120 -2.078 0.000 0.245 10 V C 2.367 178.514 176.094 0.089 0.000 1.041 10 V CA 2.048 64.403 62.300 0.091 0.000 1.040 10 V CB -0.498 31.215 31.823 -0.184 0.000 0.671 10 V HN 0.668 nan 8.190 nan 0.000 0.455 11 D N -0.275 120.169 120.400 0.072 0.000 2.116 11 D HA -0.264 3.129 4.640 -2.078 0.000 0.193 11 D C 2.117 178.523 176.300 0.177 0.000 0.998 11 D CA 1.778 55.821 54.000 0.072 0.000 0.836 11 D CB -0.026 40.785 40.800 0.018 0.000 0.951 11 D HN 0.401 nan 8.370 nan 0.000 0.449 12 F N 1.243 121.267 119.950 0.123 0.000 2.113 12 F HA -0.084 3.268 4.527 -1.957 0.000 0.297 12 F C 2.341 178.304 175.800 0.272 0.000 1.103 12 F CA 1.052 59.160 58.000 0.181 0.000 1.248 12 F CB -0.307 38.791 39.000 0.162 0.000 0.999 12 F HN -0.074 nan 8.300 nan 0.000 0.475 13 L N -0.090 121.380 121.223 0.412 0.000 2.093 13 L HA -0.194 2.899 4.340 -2.078 0.000 0.208 13 L C 2.637 179.672 176.870 0.275 0.000 1.085 13 L CA 1.402 56.426 54.840 0.307 0.000 0.755 13 L CB -1.060 41.231 42.059 0.388 0.000 0.904 13 L HN 0.264 nan 8.230 nan 0.000 0.435 14 S N -1.032 114.884 115.700 0.361 0.000 2.402 14 S HA -0.244 2.979 4.470 -2.078 0.000 0.229 14 S C 1.974 176.670 174.600 0.161 0.000 1.021 14 S CA 0.764 59.150 58.200 0.310 0.000 0.974 14 S CB -0.775 62.566 63.200 0.235 0.000 0.800 14 S HN 0.465 nan 8.310 nan 0.000 0.484 15 Y N 2.764 123.046 120.300 -0.029 0.000 2.242 15 Y HA 0.025 3.319 4.550 -2.093 0.000 0.291 15 Y C 2.147 177.963 175.900 -0.141 0.000 1.137 15 Y CA 1.391 59.430 58.100 -0.101 0.000 1.181 15 Y CB -0.188 38.175 38.460 -0.161 0.000 0.989 15 Y HN 0.033 nan 8.280 nan 0.000 0.527 16 K N 0.296 120.526 120.400 -0.282 0.000 2.062 16 K HA -0.092 2.981 4.320 -2.078 0.000 0.205 16 K C 2.190 178.694 176.600 -0.159 0.000 1.051 16 K CA 1.278 57.373 56.287 -0.319 0.000 0.941 16 K CB -0.703 31.652 32.500 -0.242 0.000 0.719 16 K HN 0.400 nan 8.250 nan 0.000 0.440 17 L N 0.845 122.041 121.223 -0.045 0.000 1.989 17 L HA -0.241 2.852 4.340 -2.078 0.000 0.211 17 L C 2.764 179.647 176.870 0.022 0.000 1.071 17 L CA 1.536 56.407 54.840 0.051 0.000 0.749 17 L CB -0.652 41.454 42.059 0.078 0.000 0.890 17 L HN 0.209 nan 8.230 nan 0.000 0.431 18 S N -0.731 114.953 115.700 -0.026 0.000 2.353 18 S HA -0.328 2.895 4.470 -2.078 0.000 0.222 18 S C 2.025 176.541 174.600 -0.141 0.000 1.035 18 S CA 1.932 60.100 58.200 -0.053 0.000 1.025 18 S CB -0.302 62.882 63.200 -0.026 0.000 0.902 18 S HN 0.449 nan 8.310 nan 0.000 0.440 19 Q N 0.027 119.666 119.800 -0.268 0.000 2.197 19 Q HA -0.147 2.947 4.340 -2.078 0.000 0.207 19 Q C 1.165 177.047 176.000 -0.196 0.000 0.984 19 Q CA 1.351 56.977 55.803 -0.295 0.000 0.869 19 Q CB -0.050 28.392 28.738 -0.494 0.000 0.906 19 Q HN 0.407 nan 8.270 nan 0.000 0.426 20 K N -1.117 119.180 120.400 -0.171 0.000 2.444 20 K HA 0.108 3.181 4.320 -2.078 0.000 0.193 20 K C 0.826 177.189 176.600 -0.394 0.000 1.024 20 K CA 0.765 56.932 56.287 -0.201 0.000 1.077 20 K CB 0.701 33.151 32.500 -0.083 0.000 0.833 20 K HN 0.387 nan 8.250 nan 0.000 0.517 21 G N 1.256 109.881 108.800 -0.293 0.000 2.137 21 G HA2 -0.267 2.446 3.960 -2.078 0.000 0.237 21 G HA3 -0.267 2.446 3.960 -2.078 0.000 0.237 21 G C -0.382 174.304 174.900 -0.357 0.000 1.002 21 G CA 0.049 44.964 45.100 -0.309 0.000 0.702 21 G HN 0.208 nan 8.290 nan 0.000 0.515 22 Y N 0.335 120.605 120.300 -0.049 0.000 2.730 22 Y HA 0.807 4.109 4.550 -2.081 0.000 0.325 22 Y C 0.842 176.726 175.900 -0.027 0.000 1.132 22 Y CA -0.801 57.271 58.100 -0.048 0.000 1.206 22 Y CB 1.747 40.165 38.460 -0.070 0.000 1.390 22 Y HN 0.590 nan 8.280 nan 0.000 0.555 23 S N -1.221 114.587 115.700 0.181 0.000 2.651 23 S HA 0.228 3.452 4.470 -2.078 0.000 0.279 23 S C -0.037 174.617 174.600 0.090 0.000 1.148 23 S CA -0.997 57.282 58.200 0.132 0.000 0.837 23 S CB 1.262 64.531 63.200 0.115 0.000 1.138 23 S HN 0.875 nan 8.310 nan 0.000 0.478 24 W N 1.840 123.125 121.300 -0.024 0.000 2.353 24 W HA 0.059 3.455 4.660 -2.106 0.000 0.319 24 W C 0.856 177.324 176.519 -0.086 0.000 1.207 24 W CA 2.087 59.400 57.345 -0.052 0.000 1.291 24 W CB -0.490 28.951 29.460 -0.032 0.000 1.159 24 W HN 0.741 nan 8.180 nan 0.000 0.478 25 S N -0.392 115.420 115.700 0.186 0.000 2.532 25 S HA 0.151 3.375 4.470 -2.078 0.000 0.301 25 S C 0.799 175.319 174.600 -0.134 0.000 1.083 25 S CA -0.314 57.891 58.200 0.008 0.000 1.025 25 S CB 1.671 64.944 63.200 0.122 0.000 1.056 25 S HN 0.323 nan 8.310 nan 0.000 0.494 26 Q N 1.986 121.571 119.800 -0.358 0.000 2.443 26 Q HA -0.087 3.006 4.340 -2.078 0.000 0.213 26 Q C -0.127 175.630 176.000 -0.404 0.000 0.982 26 Q CA 1.595 57.143 55.803 -0.426 0.000 0.894 26 Q CB -0.677 27.736 28.738 -0.541 0.000 0.947 26 Q HN 0.821 nan 8.270 nan 0.000 0.480 27 F N -0.829 119.143 119.950 0.037 0.000 2.777 27 F HA 0.444 3.726 4.527 -2.076 0.000 0.361 27 F C 0.985 176.810 175.800 0.043 0.000 1.254 27 F CA -0.398 57.622 58.000 0.034 0.000 1.181 27 F CB 0.124 39.138 39.000 0.023 0.000 1.082 27 F HN 0.065 nan 8.300 nan 0.000 0.510 28 S N -2.277 113.535 115.700 0.186 0.000 2.558 28 S HA 0.057 3.280 4.470 -2.078 0.000 0.217 28 S C 0.280 174.950 174.600 0.116 0.000 0.975 28 S CA 0.001 58.297 58.200 0.160 0.000 0.912 28 S CB -0.333 62.966 63.200 0.166 0.000 0.776 28 S HN 0.265 nan 8.310 nan 0.000 0.526 74 S N 0.230 115.935 115.700 0.008 0.000 2.492 74 S HA 0.109 3.332 4.470 -2.078 0.000 0.234 74 S C 0.649 175.254 174.600 0.009 0.000 1.050 74 S CA 2.017 60.223 58.200 0.010 0.000 1.203 74 S CB -0.969 62.238 63.200 0.012 0.000 1.161 74 S HN 1.848 nan 8.310 nan 0.000 0.417 75 L N -2.377 118.852 121.223 0.009 0.000 3.314 75 L HA 0.061 3.154 4.340 -2.078 0.000 0.202 75 L C -1.322 175.554 176.870 0.010 0.000 0.997 75 L CA 0.002 54.847 54.840 0.008 0.000 1.079 75 L CB -0.293 41.771 42.059 0.008 0.000 1.439 75 L HN 0.096 nan 8.230 nan 0.000 0.407 76 D N 0.679 121.085 120.400 0.009 0.000 2.423 76 D HA 0.446 3.840 4.640 -2.078 0.000 0.208 76 D C 0.227 176.533 176.300 0.010 0.000 1.068 76 D CA 1.076 55.081 54.000 0.009 0.000 0.860 76 D CB 0.733 41.538 40.800 0.008 0.000 0.992 76 D HN 0.722 nan 8.370 nan 0.000 0.504 77 A N 0.623 123.449 122.820 0.010 0.000 2.260 77 A HA 0.792 3.865 4.320 -2.078 0.000 0.314 77 A C 0.099 177.690 177.584 0.012 0.000 1.257 77 A CA -0.129 51.914 52.037 0.011 0.000 0.871 77 A CB 1.180 20.185 19.000 0.009 0.000 1.166 77 A HN -0.000 nan 8.150 nan 0.000 0.522 78 R N 0.207 120.716 120.500 0.015 0.000 3.197 78 R HA 0.600 3.693 4.340 -2.078 0.000 0.271 78 R C -2.040 174.274 176.300 0.022 0.000 0.931 78 R CA -0.397 55.714 56.100 0.018 0.000 0.805 78 R CB 0.519 30.830 30.300 0.018 0.000 1.572 78 R HN 0.563 nan 8.270 nan 0.000 0.462 79 E N -0.230 119.987 120.200 0.027 0.000 3.329 79 E HA 0.293 3.396 4.350 -2.078 0.000 0.337 79 E C -1.749 174.879 176.600 0.045 0.000 1.105 79 E CA 0.120 56.541 56.400 0.035 0.000 0.644 79 E CB 0.099 29.819 29.700 0.034 0.000 1.235 79 E HN 0.559 nan 8.360 nan 0.000 0.483 80 V N 1.040 120.985 119.914 0.051 0.000 3.165 80 V HA 0.596 3.469 4.120 -2.078 0.000 0.309 80 V C 1.254 177.394 176.094 0.078 0.000 1.267 80 V CA -0.362 61.975 62.300 0.062 0.000 1.067 80 V CB 1.695 33.547 31.823 0.047 0.000 1.082 80 V HN 0.604 nan 8.190 nan 0.000 0.451 81 I N 0.647 121.268 120.570 0.086 0.000 2.072 81 I HA 0.168 3.091 4.170 -2.078 0.000 0.235 81 I C -1.554 174.625 176.117 0.104 0.000 1.058 81 I CA 1.386 62.756 61.300 0.116 0.000 1.320 81 I CB -0.195 37.881 38.000 0.126 0.000 1.047 81 I HN 0.745 nan 8.210 nan 0.000 0.397 82 P HA 0.260 nan 4.420 nan 0.000 0.311 82 P C -0.058 177.237 177.300 -0.008 0.000 1.419 82 P CA -0.589 62.525 63.100 0.024 0.000 1.121 82 P CB 2.148 33.861 31.700 0.022 0.000 1.471 83 M N 2.723 122.305 119.600 -0.030 0.000 2.132 83 M HA -0.008 3.225 4.480 -2.078 0.000 0.263 83 M C 1.827 178.081 176.300 -0.078 0.000 1.065 83 M CA 2.185 57.441 55.300 -0.073 0.000 1.122 83 M CB -1.334 31.227 32.600 -0.066 0.000 1.365 83 M HN 0.493 nan 8.290 nan 0.000 0.411 84 A N -0.724 122.066 122.820 -0.050 0.000 2.015 84 A HA 0.158 3.231 4.320 -2.078 0.000 0.219 84 A C 2.235 179.790 177.584 -0.048 0.000 1.163 84 A CA 1.599 53.606 52.037 -0.051 0.000 0.646 84 A CB -1.080 17.898 19.000 -0.036 0.000 0.806 84 A HN 0.568 nan 8.150 nan 0.000 0.448 85 A N -0.617 122.184 122.820 -0.032 0.000 1.970 85 A HA 0.156 3.230 4.320 -2.078 0.000 0.216 85 A C 2.117 179.699 177.584 -0.003 0.000 1.170 85 A CA 1.340 53.368 52.037 -0.014 0.000 0.645 85 A CB -0.586 18.416 19.000 0.003 0.000 0.816 85 A HN 0.316 nan 8.150 nan 0.000 0.447 86 V N 0.319 120.214 119.914 -0.030 0.000 2.358 86 V HA -0.258 2.616 4.120 -2.078 0.000 0.246 86 V C 2.382 178.406 176.094 -0.117 0.000 1.047 86 V CA 2.329 64.594 62.300 -0.059 0.000 1.035 86 V CB -0.717 30.922 31.823 -0.305 0.000 0.658 86 V HN 0.520 nan 8.190 nan 0.000 0.452 87 K N -0.160 120.149 120.400 -0.151 0.000 2.057 87 K HA -0.237 2.836 4.320 -2.078 0.000 0.207 87 K C 2.296 178.834 176.600 -0.103 0.000 1.049 87 K CA 1.571 57.771 56.287 -0.146 0.000 0.931 87 K CB -0.213 32.212 32.500 -0.125 0.000 0.714 87 K HN 0.332 nan 8.250 nan 0.000 0.440 88 Q N 0.841 120.594 119.800 -0.079 0.000 2.046 88 Q HA -0.079 3.014 4.340 -2.078 0.000 0.200 88 Q C 1.936 177.923 176.000 -0.022 0.000 0.975 88 Q CA 1.976 57.732 55.803 -0.078 0.000 0.836 88 Q CB -0.331 28.373 28.738 -0.056 0.000 0.896 88 Q HN 0.301 nan 8.270 nan 0.000 0.428 89 A N 0.046 122.888 122.820 0.037 0.000 1.933 89 A HA -0.148 2.925 4.320 -2.078 0.000 0.218 89 A C 2.003 179.724 177.584 0.229 0.000 1.175 89 A CA 1.507 53.599 52.037 0.093 0.000 0.628 89 A CB -0.833 18.200 19.000 0.055 0.000 0.814 89 A HN 0.466 nan 8.150 nan 0.000 0.444 90 L N -0.182 121.191 121.223 0.249 0.000 2.027 90 L HA -0.109 2.984 4.340 -2.078 0.000 0.206 90 L C 2.423 179.445 176.870 0.253 0.000 1.074 90 L CA 1.865 56.795 54.840 0.150 0.000 0.745 90 L CB -0.699 41.182 42.059 -0.298 0.000 0.898 90 L HN 0.354 nan 8.230 nan 0.000 0.433 91 R N -0.251 120.350 120.500 0.168 0.000 2.112 91 R HA -0.239 2.854 4.340 -2.078 0.000 0.242 91 R C 2.132 178.537 176.300 0.176 0.000 1.137 91 R CA 2.328 58.452 56.100 0.041 0.000 0.944 91 R CB -0.517 29.520 30.300 -0.439 0.000 0.857 91 R HN 0.558 nan 8.270 nan 0.000 0.435 92 E N -0.031 120.246 120.200 0.129 0.000 2.072 92 E HA -0.150 2.953 4.350 -2.078 0.000 0.191 92 E C 2.052 178.809 176.600 0.261 0.000 0.985 92 E CA 1.078 57.579 56.400 0.169 0.000 0.801 92 E CB -0.138 29.629 29.700 0.112 0.000 0.750 92 E HN 0.385 nan 8.360 nan 0.000 0.452 93 A N 1.324 124.324 122.820 0.299 0.000 1.933 93 A HA -0.088 2.985 4.320 -2.078 0.000 0.218 93 A C 2.438 180.284 177.584 0.437 0.000 1.175 93 A CA 1.652 53.918 52.037 0.382 0.000 0.628 93 A CB -1.111 18.075 19.000 0.310 0.000 0.814 93 A HN 0.353 nan 8.150 nan 0.000 0.444 94 G N -0.367 108.715 108.800 0.470 0.000 2.408 94 G HA2 -0.206 2.507 3.960 -2.078 0.000 0.217 94 G HA3 -0.206 2.507 3.960 -2.078 0.000 0.217 94 G C 1.154 176.387 174.900 0.555 0.000 1.150 94 G CA 1.184 46.649 45.100 0.608 0.000 0.776 94 G HN 0.445 nan 8.290 nan 0.000 0.542 95 D N 0.496 121.161 120.400 0.442 0.000 2.097 95 D HA -0.052 3.341 4.640 -2.078 0.000 0.197 95 D C 2.493 178.971 176.300 0.296 0.000 0.984 95 D CA 0.685 54.887 54.000 0.337 0.000 0.826 95 D CB -0.127 40.843 40.800 0.284 0.000 0.973 95 D HN 0.136 nan 8.370 nan 0.000 0.460 96 E N 0.293 120.671 120.200 0.297 0.000 2.058 96 E HA -0.174 2.930 4.350 -2.078 0.000 0.194 96 E C 2.030 178.792 176.600 0.269 0.000 0.997 96 E CA 0.381 56.928 56.400 0.245 0.000 0.801 96 E CB -0.650 29.201 29.700 0.253 0.000 0.746 96 E HN 0.331 nan 8.360 nan 0.000 0.450 97 F N 1.839 121.954 119.950 0.274 0.000 2.126 97 F HA -0.228 3.088 4.527 -2.018 0.000 0.299 97 F C 2.432 178.405 175.800 0.288 0.000 1.096 97 F CA 2.115 60.314 58.000 0.332 0.000 1.255 97 F CB 0.003 39.237 39.000 0.390 0.000 0.997 97 F HN 0.054 nan 8.300 nan 0.000 0.479 98 E N 0.180 120.649 120.200 0.450 0.000 2.107 98 E HA -0.176 2.928 4.350 -2.078 0.000 0.191 98 E C 2.293 178.953 176.600 0.100 0.000 0.982 98 E CA 1.127 57.709 56.400 0.304 0.000 0.809 98 E CB -0.243 29.664 29.700 0.345 0.000 0.756 98 E HN 0.511 nan 8.360 nan 0.000 0.459 99 L N 0.397 121.670 121.223 0.084 0.000 2.131 99 L HA -0.173 2.920 4.340 -2.078 0.000 0.210 99 L C 2.732 179.544 176.870 -0.097 0.000 1.092 99 L CA 1.269 56.114 54.840 0.009 0.000 0.759 99 L CB -0.258 41.821 42.059 0.032 0.000 0.903 99 L HN 0.088 nan 8.230 nan 0.000 0.435 100 R N -0.444 119.933 120.500 -0.205 0.000 2.140 100 R HA -0.074 3.019 4.340 -2.078 0.000 0.213 100 R C 0.019 175.933 176.300 -0.643 0.000 1.059 100 R CA 0.988 56.817 56.100 -0.451 0.000 1.000 100 R CB 0.021 29.956 30.300 -0.608 0.000 0.910 100 R HN 0.167 nan 8.270 nan 0.000 0.455 101 Y N 1.037 121.131 120.300 -0.343 0.000 2.836 101 Y HA 0.424 3.728 4.550 -2.077 0.000 0.359 101 Y C 0.690 176.434 175.900 -0.259 0.000 1.060 101 Y CA -0.967 56.909 58.100 -0.374 0.000 1.161 101 Y CB 0.710 38.756 38.460 -0.691 0.000 1.225 101 Y HN -0.072 nan 8.280 nan 0.000 0.621 102 R N 0.611 121.078 120.500 -0.056 0.000 2.140 102 R HA -0.277 2.816 4.340 -2.078 0.000 0.250 102 R C 2.023 178.314 176.300 -0.015 0.000 1.150 102 R CA 2.408 58.496 56.100 -0.020 0.000 0.966 102 R CB 0.008 30.297 30.300 -0.018 0.000 0.869 102 R HN 0.666 nan 8.270 nan 0.000 0.445 103 R N 0.826 121.311 120.500 -0.025 0.000 2.075 103 R HA 0.024 3.117 4.340 -2.078 0.000 0.230 103 R C 1.166 177.406 176.300 -0.099 0.000 1.140 103 R CA 1.035 57.113 56.100 -0.038 0.000 0.928 103 R CB -0.912 29.374 30.300 -0.024 0.000 0.834 103 R HN 0.051 nan 8.270 nan 0.000 0.429 104 A N 1.029 123.694 122.820 -0.259 0.000 2.609 104 A HA 0.138 3.212 4.320 -2.078 0.000 0.232 104 A C -0.121 177.199 177.584 -0.439 0.000 1.041 104 A CA 0.619 52.347 52.037 -0.516 0.000 0.753 104 A CB -0.490 17.892 19.000 -1.029 0.000 0.966 104 A HN 0.633 nan 8.150 nan 0.000 0.510 105 F N -0.225 119.756 119.950 0.052 0.000 2.427 105 F HA -0.252 3.057 4.527 -2.030 0.000 0.567 105 F C 2.020 177.895 175.800 0.125 0.000 0.511 105 F CA 0.913 58.967 58.000 0.089 0.000 1.311 105 F CB -2.186 36.999 39.000 0.308 0.000 2.049 105 F HN 0.455 nan 8.300 nan 0.000 0.259 106 S N 0.127 115.960 115.700 0.221 0.000 2.374 106 S HA -0.224 2.999 4.470 -2.078 0.000 0.227 106 S C 1.569 176.248 174.600 0.131 0.000 1.037 106 S CA 1.941 60.238 58.200 0.162 0.000 1.024 106 S CB -0.296 62.962 63.200 0.097 0.000 0.861 106 S HN 0.536 nan 8.310 nan 0.000 0.456 107 D N 0.713 121.169 120.400 0.093 0.000 2.084 107 D HA -0.046 3.347 4.640 -2.078 0.000 0.194 107 D C 1.888 178.230 176.300 0.071 0.000 0.990 107 D CA 0.666 54.702 54.000 0.060 0.000 0.826 107 D CB -0.300 40.512 40.800 0.021 0.000 0.971 107 D HN 0.125 nan 8.370 nan 0.000 0.453 108 L N 0.535 121.806 121.223 0.079 0.000 2.017 108 L HA -0.136 2.957 4.340 -2.078 0.000 0.208 108 L C 2.673 179.672 176.870 0.214 0.000 1.073 108 L CA 1.903 56.764 54.840 0.036 0.000 0.745 108 L CB -1.674 40.259 42.059 -0.210 0.000 0.894 108 L HN 0.227 nan 8.230 nan 0.000 0.432 109 T N -3.325 111.437 114.554 0.347 0.000 2.777 109 T HA -0.132 2.972 4.350 -2.078 0.000 0.266 109 T C 2.012 176.839 174.700 0.212 0.000 1.040 109 T CA 1.618 63.914 62.100 0.327 0.000 1.141 109 T CB -0.301 68.745 68.868 0.296 0.000 0.868 109 T HN 0.242 nan 8.240 nan 0.000 0.444 110 S N 0.964 116.767 115.700 0.173 0.000 2.442 110 S HA -0.071 3.152 4.470 -2.078 0.000 0.236 110 S C 2.048 176.725 174.600 0.129 0.000 1.007 110 S CA 1.042 59.327 58.200 0.142 0.000 0.965 110 S CB -0.410 62.848 63.200 0.096 0.000 0.773 110 S HN 0.665 nan 8.310 nan 0.000 0.504 111 Q N 0.397 120.266 119.800 0.115 0.000 2.137 111 Q HA 0.103 3.197 4.340 -2.078 0.000 0.198 111 Q C 2.069 178.132 176.000 0.105 0.000 0.960 111 Q CA 0.655 56.507 55.803 0.080 0.000 0.847 111 Q CB -0.048 28.710 28.738 0.034 0.000 0.915 111 Q HN 0.468 nan 8.270 nan 0.000 0.448 112 L N -0.119 121.193 121.223 0.148 0.000 2.131 112 L HA -0.116 2.977 4.340 -2.078 0.000 0.206 112 L C 0.677 177.645 176.870 0.164 0.000 1.087 112 L CA 0.797 55.725 54.840 0.147 0.000 0.767 112 L CB -0.294 41.882 42.059 0.195 0.000 0.917 112 L HN 0.543 nan 8.230 nan 0.000 0.441 113 H N 1.353 120.469 119.070 0.076 0.000 2.262 113 H HA -0.233 3.078 4.556 -2.076 0.000 0.319 113 H C 0.097 175.461 175.328 0.060 0.000 0.947 113 H CA 0.038 56.121 56.048 0.058 0.000 1.060 113 H CB -1.111 28.676 29.762 0.042 0.000 1.605 113 H HN 0.301 nan 8.280 nan 0.000 0.346 114 I N 3.547 124.028 120.570 -0.147 0.000 2.618 114 I HA 0.048 2.971 4.170 -2.078 0.000 0.284 114 I C 0.847 176.838 176.117 -0.209 0.000 1.146 114 I CA 1.001 62.247 61.300 -0.089 0.000 1.425 114 I CB 0.585 38.596 38.000 0.019 0.000 1.383 114 I HN 0.614 nan 8.210 nan 0.000 0.562 115 T N 3.497 117.984 114.554 -0.110 0.000 2.831 115 T HA 0.492 3.595 4.350 -2.078 0.000 0.287 115 T C -2.171 172.517 174.700 -0.020 0.000 1.070 115 T CA -1.402 60.639 62.100 -0.097 0.000 1.010 115 T CB 1.459 70.275 68.868 -0.087 0.000 1.264 115 T HN 0.287 nan 8.240 nan 0.000 0.532 116 P HA 0.080 nan 4.420 nan 0.000 0.223 116 P C 1.469 178.787 177.300 0.031 0.000 1.144 116 P CA 1.004 64.096 63.100 -0.013 0.000 0.783 116 P CB -0.355 31.327 31.700 -0.031 0.000 0.771 117 G N -1.607 107.216 108.800 0.038 0.000 2.712 117 G HA2 -0.055 2.658 3.960 -2.078 0.000 0.212 117 G HA3 -0.055 2.658 3.960 -2.078 0.000 0.212 117 G C 0.460 175.412 174.900 0.087 0.000 1.142 117 G CA 0.202 45.336 45.100 0.057 0.000 0.789 117 G HN 0.209 nan 8.290 nan 0.000 0.535 118 T N 1.418 116.047 114.554 0.124 0.000 2.919 118 T HA 0.540 3.643 4.350 -2.078 0.000 0.302 118 T C 0.392 175.179 174.700 0.146 0.000 1.031 118 T CA 0.098 62.272 62.100 0.124 0.000 1.127 118 T CB 1.644 70.617 68.868 0.175 0.000 0.952 118 T HN 0.309 nan 8.240 nan 0.000 0.540 119 A N 1.993 124.793 122.820 -0.034 0.000 2.281 119 A HA 0.546 3.619 4.320 -2.078 0.000 0.329 119 A C 0.816 178.084 177.584 -0.527 0.000 1.122 119 A CA -0.810 51.172 52.037 -0.093 0.000 0.850 119 A CB 0.259 19.243 19.000 -0.026 0.000 1.207 119 A HN 0.927 nan 8.150 nan 0.000 0.495 120 Y N 0.189 120.058 120.300 -0.719 0.000 2.114 120 Y HA -0.312 2.982 4.550 -2.095 0.000 0.282 120 Y C 2.369 178.024 175.900 -0.408 0.000 1.165 120 Y CA 2.841 60.359 58.100 -0.971 0.000 1.148 120 Y CB -0.341 37.792 38.460 -0.544 0.000 0.972 120 Y HN 0.802 nan 8.280 nan 0.000 0.504 121 Q N -0.447 119.161 119.800 -0.320 0.000 2.118 121 Q HA -0.284 2.810 4.340 -2.078 0.000 0.211 121 Q C 2.389 178.215 176.000 -0.291 0.000 0.998 121 Q CA 2.536 58.184 55.803 -0.260 0.000 0.872 121 Q CB -0.394 28.285 28.738 -0.098 0.000 0.925 121 Q HN 0.489 nan 8.270 nan 0.000 0.414 122 S N 0.201 115.746 115.700 -0.258 0.000 2.368 122 S HA -0.127 3.096 4.470 -2.078 0.000 0.224 122 S C 1.458 175.960 174.600 -0.163 0.000 1.029 122 S CA 0.976 59.073 58.200 -0.172 0.000 0.988 122 S CB -0.362 62.772 63.200 -0.109 0.000 0.838 122 S HN 0.389 nan 8.310 nan 0.000 0.462 123 F N 2.538 122.224 119.950 -0.439 0.000 2.095 123 F HA -0.134 3.093 4.527 -2.167 0.000 0.298 123 F C 2.392 178.033 175.800 -0.266 0.000 1.104 123 F CA 1.915 59.733 58.000 -0.302 0.000 1.232 123 F CB -0.423 38.332 39.000 -0.408 0.000 0.987 123 F HN 0.202 nan 8.300 nan 0.000 0.475 124 E N -0.177 119.780 120.200 -0.406 0.000 2.118 124 E HA -0.336 2.768 4.350 -2.078 0.000 0.195 124 E C 2.273 178.749 176.600 -0.207 0.000 0.992 124 E CA 1.576 57.799 56.400 -0.295 0.000 0.804 124 E CB -0.320 29.116 29.700 -0.441 0.000 0.741 124 E HN 0.681 nan 8.360 nan 0.000 0.458 125 Q N -0.086 119.587 119.800 -0.211 0.000 2.079 125 Q HA -0.123 2.970 4.340 -2.078 0.000 0.200 125 Q C 2.224 178.124 176.000 -0.167 0.000 0.974 125 Q CA 1.508 57.222 55.803 -0.149 0.000 0.840 125 Q CB 0.224 28.892 28.738 -0.116 0.000 0.898 125 Q HN 0.211 nan 8.270 nan 0.000 0.430 126 V N -0.057 119.738 119.914 -0.198 0.000 2.343 126 V HA -0.226 2.648 4.120 -2.078 0.000 0.247 126 V C 2.256 178.130 176.094 -0.368 0.000 1.051 126 V CA 1.435 63.602 62.300 -0.221 0.000 1.036 126 V CB -0.381 31.369 31.823 -0.121 0.000 0.654 126 V HN 0.245 nan 8.190 nan 0.000 0.451 127 V N 0.589 120.205 119.914 -0.498 0.000 2.427 127 V HA -0.267 2.606 4.120 -2.078 0.000 0.248 127 V C 2.090 177.983 176.094 -0.334 0.000 1.051 127 V CA 2.227 64.165 62.300 -0.603 0.000 1.048 127 V CB -1.125 30.080 31.823 -1.030 0.000 0.666 127 V HN 0.639 nan 8.190 nan 0.000 0.456 128 N N -0.046 118.555 118.700 -0.164 0.000 2.184 128 N HA -0.226 3.267 4.740 -2.078 0.000 0.190 128 N C 1.736 177.209 175.510 -0.062 0.000 1.011 128 N CA 1.322 54.359 53.050 -0.021 0.000 0.867 128 N CB -0.090 38.362 38.487 -0.057 0.000 0.993 128 N HN 0.537 nan 8.380 nan 0.000 0.433 129 E N 0.741 120.848 120.200 -0.155 0.000 2.106 129 E HA -0.110 2.994 4.350 -2.078 0.000 0.192 129 E C 2.024 178.482 176.600 -0.236 0.000 0.984 129 E CA 0.656 56.953 56.400 -0.170 0.000 0.806 129 E CB -0.226 29.373 29.700 -0.169 0.000 0.750 129 E HN 0.314 nan 8.360 nan 0.000 0.458 130 L N -0.217 120.778 121.223 -0.380 0.000 2.127 130 L HA -0.157 2.936 4.340 -2.078 0.000 0.211 130 L C 1.699 178.205 176.870 -0.607 0.000 1.089 130 L CA 1.375 55.887 54.840 -0.546 0.000 0.757 130 L CB -0.570 40.976 42.059 -0.855 0.000 0.899 130 L HN 0.039 nan 8.230 nan 0.000 0.434 131 F N -0.514 119.308 119.950 -0.213 0.000 2.668 131 F HA 0.174 3.426 4.527 -2.125 0.000 0.297 131 F C 1.944 177.654 175.800 -0.150 0.000 1.124 131 F CA -0.404 57.481 58.000 -0.192 0.000 1.353 131 F CB -0.508 38.366 39.000 -0.210 0.000 0.992 131 F HN 0.061 nan 8.300 nan 0.000 0.524 132 R N -0.293 120.185 120.500 -0.037 0.000 2.081 132 R HA -0.126 2.967 4.340 -2.078 0.000 0.235 132 R C 0.565 176.850 176.300 -0.026 0.000 1.131 132 R CA 1.835 57.914 56.100 -0.034 0.000 0.960 132 R CB -0.575 29.689 30.300 -0.059 0.000 0.856 132 R HN 0.133 nan 8.270 nan 0.000 0.436 133 D N 1.117 121.497 120.400 -0.033 0.000 2.324 133 D HA 0.168 3.561 4.640 -2.078 0.000 0.235 133 D C 0.569 176.857 176.300 -0.018 0.000 1.095 133 D CA 1.136 55.123 54.000 -0.023 0.000 0.871 133 D CB 0.575 41.361 40.800 -0.024 0.000 0.906 133 D HN 0.549 nan 8.370 nan 0.000 0.522 134 G N -0.417 108.373 108.800 -0.015 0.000 2.592 134 G HA2 -0.174 2.539 3.960 -2.078 0.000 0.684 134 G HA3 -0.174 2.539 3.960 -2.078 0.000 0.684 134 G C -0.612 174.243 174.900 -0.076 0.000 1.291 134 G CA -0.712 44.358 45.100 -0.050 0.000 0.891 134 G HN 0.065 nan 8.290 nan 0.000 0.544 135 V N 2.293 122.025 119.914 -0.304 0.000 2.612 135 V HA 0.806 3.679 4.120 -2.078 0.000 0.301 135 V C 0.568 176.188 176.094 -0.788 0.000 1.046 135 V CA 0.030 61.958 62.300 -0.620 0.000 0.946 135 V CB 1.371 32.398 31.823 -1.327 0.000 1.003 135 V HN 1.277 nan 8.190 nan 0.000 0.459 136 N N 1.262 119.542 118.700 -0.700 0.000 3.277 136 N HA 0.200 3.693 4.740 -2.078 0.000 0.278 136 N C -0.175 175.160 175.510 -0.292 0.000 1.544 136 N CA -0.829 51.939 53.050 -0.469 0.000 0.869 136 N CB 1.242 39.726 38.487 -0.005 0.000 1.584 136 N HN 0.481 nan 8.380 nan 0.000 0.564 137 W N -0.117 121.318 121.300 0.225 0.000 2.518 137 W HA 0.217 3.616 4.660 -2.102 0.000 0.273 137 W C 2.314 179.005 176.519 0.288 0.000 1.247 137 W CA 0.696 58.236 57.345 0.325 0.000 1.288 137 W CB -0.198 29.618 29.460 0.594 0.000 1.107 137 W HN 0.819 nan 8.180 nan 0.000 0.586 138 G N 0.622 109.752 108.800 0.550 0.000 2.440 138 G HA2 -0.255 2.459 3.960 -2.078 0.000 0.218 138 G HA3 -0.255 2.459 3.960 -2.078 0.000 0.218 138 G C 1.657 176.704 174.900 0.245 0.000 1.154 138 G CA 1.375 46.741 45.100 0.443 0.000 0.767 138 G HN 0.280 nan 8.290 nan 0.000 0.552 139 A N 0.590 123.479 122.820 0.116 0.000 1.933 139 A HA 0.079 3.152 4.320 -2.078 0.000 0.218 139 A C 2.393 179.962 177.584 -0.024 0.000 1.175 139 A CA 1.207 53.183 52.037 -0.101 0.000 0.628 139 A CB -0.333 18.566 19.000 -0.169 0.000 0.814 139 A HN 0.376 nan 8.150 nan 0.000 0.444 140 I N -0.477 120.242 120.570 0.248 0.000 2.226 140 I HA -0.207 2.716 4.170 -2.078 0.000 0.245 140 I C 2.266 178.650 176.117 0.446 0.000 1.100 140 I CA 1.043 62.600 61.300 0.427 0.000 1.374 140 I CB -0.130 38.093 38.000 0.372 0.000 1.057 140 I HN 0.158 nan 8.210 nan 0.000 0.413 141 V N 0.726 120.794 119.914 0.257 0.000 2.427 141 V HA -0.229 2.644 4.120 -2.078 0.000 0.248 141 V C 2.604 178.614 176.094 -0.140 0.000 1.051 141 V CA 1.785 64.149 62.300 0.107 0.000 1.048 141 V CB -0.872 31.032 31.823 0.134 0.000 0.666 141 V HN 0.479 nan 8.190 nan 0.000 0.456 142 A N -0.200 122.470 122.820 -0.251 0.000 1.930 142 A HA -0.193 2.881 4.320 -2.078 0.000 0.217 142 A C 2.074 179.511 177.584 -0.245 0.000 1.175 142 A CA 1.706 53.425 52.037 -0.531 0.000 0.627 142 A CB -0.645 18.213 19.000 -0.238 0.000 0.815 142 A HN 0.543 nan 8.150 nan 0.000 0.443 143 F N 0.029 119.806 119.950 -0.289 0.000 2.069 143 F HA -0.197 3.799 4.527 -0.886 0.000 0.298 143 F C 1.859 177.552 175.800 -0.179 0.000 1.113 143 F CA 1.818 59.668 58.000 -0.249 0.000 1.214 143 F CB -0.654 38.290 39.000 -0.093 0.000 0.978 143 F HN 0.200 nan 8.300 nan 0.000 0.474 144 F N 0.848 120.535 119.950 -0.437 0.000 2.126 144 F HA -0.222 3.609 4.527 -1.161 0.000 0.299 144 F C 2.699 178.259 175.800 -0.399 0.000 1.096 144 F CA 1.866 59.454 58.000 -0.688 0.000 1.255 144 F CB -1.065 37.312 39.000 -1.039 0.000 0.997 144 F HN -0.043 nan 8.300 nan 0.000 0.479 145 S N -0.059 115.620 115.700 -0.035 0.000 2.382 145 S HA -0.203 3.020 4.470 -2.078 0.000 0.228 145 S C 1.808 176.516 174.600 0.180 0.000 1.027 145 S CA 1.035 59.395 58.200 0.267 0.000 0.991 145 S CB -0.773 62.572 63.200 0.241 0.000 0.823 145 S HN 0.343 nan 8.310 nan 0.000 0.469 146 F N 2.960 122.611 119.950 -0.499 0.000 2.069 146 F HA -0.041 3.210 4.527 -2.128 0.000 0.298 146 F C 2.351 177.954 175.800 -0.330 0.000 1.113 146 F CA 1.180 58.647 58.000 -0.889 0.000 1.214 146 F CB -1.245 37.093 39.000 -1.102 0.000 0.978 146 F HN 0.204 nan 8.300 nan 0.000 0.474 147 G N -0.400 108.168 108.800 -0.386 0.000 2.459 147 G HA2 -0.250 2.463 3.960 -2.078 0.000 0.217 147 G HA3 -0.250 2.463 3.960 -2.078 0.000 0.217 147 G C 2.003 176.820 174.900 -0.140 0.000 1.183 147 G CA 0.907 45.816 45.100 -0.318 0.000 0.776 147 G HN 0.687 nan 8.290 nan 0.000 0.552 148 G N 1.243 110.107 108.800 0.107 0.000 2.529 148 G HA2 -0.087 2.626 3.960 -2.078 0.000 0.219 148 G HA3 -0.087 2.626 3.960 -2.078 0.000 0.219 148 G C 2.077 177.005 174.900 0.046 0.000 1.177 148 G CA 1.917 47.123 45.100 0.176 0.000 0.773 148 G HN 0.775 nan 8.290 nan 0.000 0.573 149 A N -0.185 122.673 122.820 0.062 0.000 1.930 149 A HA 0.161 3.235 4.320 -2.078 0.000 0.217 149 A C 2.355 179.898 177.584 -0.068 0.000 1.175 149 A CA 1.400 53.478 52.037 0.068 0.000 0.627 149 A CB -0.321 18.835 19.000 0.260 0.000 0.815 149 A HN 0.305 nan 8.150 nan 0.000 0.443 150 L N -0.501 120.581 121.223 -0.235 0.000 2.093 150 L HA -0.142 2.951 4.340 -2.078 0.000 0.208 150 L C 2.646 179.382 176.870 -0.224 0.000 1.085 150 L CA 1.151 55.832 54.840 -0.265 0.000 0.755 150 L CB -1.247 40.564 42.059 -0.413 0.000 0.904 150 L HN 0.512 nan 8.230 nan 0.000 0.435 151 C N -1.768 117.396 119.300 -0.227 0.000 2.413 151 C HA -0.176 3.037 4.460 -2.078 0.000 0.278 151 C C 2.768 177.615 174.990 -0.238 0.000 1.224 151 C CA 0.917 59.783 59.018 -0.253 0.000 1.732 151 C CB -0.774 26.825 27.740 -0.234 0.000 2.050 151 C HN 0.370 nan 8.230 nan 0.000 0.463 152 V N 0.992 120.821 119.914 -0.143 0.000 2.252 152 V HA -0.270 2.603 4.120 -2.078 0.000 0.249 152 V C 2.450 178.434 176.094 -0.184 0.000 1.056 152 V CA 2.584 64.818 62.300 -0.109 0.000 1.022 152 V CB -0.918 30.939 31.823 0.057 0.000 0.641 152 V HN 0.668 nan 8.190 nan 0.000 0.445 153 E N 0.485 120.624 120.200 -0.102 0.000 2.097 153 E HA -0.234 2.870 4.350 -2.078 0.000 0.196 153 E C 2.180 178.683 176.600 -0.161 0.000 1.000 153 E CA 2.139 58.484 56.400 -0.091 0.000 0.804 153 E CB -0.429 29.247 29.700 -0.041 0.000 0.740 153 E HN 0.547 nan 8.360 nan 0.000 0.454 154 S N -0.496 115.081 115.700 -0.204 0.000 2.370 154 S HA -0.163 3.060 4.470 -2.078 0.000 0.226 154 S C 1.994 176.418 174.600 -0.294 0.000 1.033 154 S CA 1.263 59.323 58.200 -0.233 0.000 1.011 154 S CB -0.366 62.678 63.200 -0.261 0.000 0.852 154 S HN 0.212 nan 8.310 nan 0.000 0.457 155 V N 2.202 121.864 119.914 -0.420 0.000 2.343 155 V HA -0.189 2.684 4.120 -2.078 0.000 0.247 155 V C 2.327 178.119 176.094 -0.504 0.000 1.051 155 V CA 1.783 63.745 62.300 -0.565 0.000 1.036 155 V CB -0.612 30.650 31.823 -0.935 0.000 0.654 155 V HN 0.439 nan 8.190 nan 0.000 0.451 156 D N 0.157 120.270 120.400 -0.477 0.000 2.123 156 D HA -0.169 3.224 4.640 -2.078 0.000 0.196 156 D C 1.992 178.225 176.300 -0.111 0.000 0.992 156 D CA 1.271 55.152 54.000 -0.198 0.000 0.833 156 D CB -0.021 40.738 40.800 -0.067 0.000 0.954 156 D HN 0.412 nan 8.370 nan 0.000 0.455 157 K N 0.500 120.823 120.400 -0.128 0.000 2.476 157 K HA 0.010 3.083 4.320 -2.078 0.000 0.196 157 K C -0.191 176.349 176.600 -0.100 0.000 1.025 157 K CA 0.061 56.295 56.287 -0.088 0.000 1.138 157 K CB 0.593 33.046 32.500 -0.079 0.000 0.860 157 K HN 0.013 nan 8.250 nan 0.000 0.515 158 E N -0.587 119.533 120.200 -0.132 0.000 2.833 158 E HA -0.206 2.898 4.350 -2.078 0.000 0.289 158 E C -0.285 176.235 176.600 -0.134 0.000 0.980 158 E CA 0.798 57.127 56.400 -0.120 0.000 0.897 158 E CB -1.832 27.822 29.700 -0.076 0.000 1.440 158 E HN 0.385 nan 8.360 nan 0.000 0.410 159 M N 0.181 119.678 119.600 -0.171 0.000 3.189 159 M HA 0.109 3.342 4.480 -2.078 0.000 0.365 159 M C 1.321 177.485 176.300 -0.227 0.000 1.447 159 M CA -0.080 55.116 55.300 -0.174 0.000 0.739 159 M CB 0.686 33.191 32.600 -0.159 0.000 1.411 159 M HN 0.009 nan 8.290 nan 0.000 0.494 160 Q N 0.707 120.363 119.800 -0.240 0.000 2.325 160 Q HA -0.169 2.924 4.340 -2.078 0.000 0.211 160 Q C 1.761 177.578 176.000 -0.303 0.000 0.988 160 Q CA 1.813 57.443 55.803 -0.290 0.000 0.887 160 Q CB 0.111 28.689 28.738 -0.265 0.000 0.915 160 Q HN 0.616 nan 8.270 nan 0.000 0.440 161 V N -0.493 119.274 119.914 -0.244 0.000 2.720 161 V HA -0.172 2.701 4.120 -2.078 0.000 0.256 161 V C 1.588 177.505 176.094 -0.295 0.000 1.082 161 V CA 1.390 63.552 62.300 -0.231 0.000 1.101 161 V CB -0.213 31.513 31.823 -0.161 0.000 0.693 161 V HN 0.465 nan 8.190 nan 0.000 0.479 162 L N -0.832 120.195 121.223 -0.326 0.000 2.313 162 L HA -0.024 3.070 4.340 -2.078 0.000 0.214 162 L C 2.504 179.067 176.870 -0.512 0.000 1.119 162 L CA 0.823 55.422 54.840 -0.401 0.000 0.809 162 L CB -0.481 41.387 42.059 -0.318 0.000 0.933 162 L HN 0.251 nan 8.230 nan 0.000 0.449 163 V N -0.379 119.221 119.914 -0.524 0.000 2.231 163 V HA -0.335 2.538 4.120 -2.078 0.000 0.248 163 V C 2.563 178.241 176.094 -0.693 0.000 1.054 163 V CA 2.333 64.219 62.300 -0.689 0.000 1.015 163 V CB -0.589 30.692 31.823 -0.904 0.000 0.638 163 V HN 0.394 nan 8.190 nan 0.000 0.444 164 S N -1.091 114.278 115.700 -0.552 0.000 2.423 164 S HA -0.141 3.082 4.470 -2.078 0.000 0.231 164 S C 2.039 176.405 174.600 -0.390 0.000 1.014 164 S CA 1.200 59.227 58.200 -0.288 0.000 0.965 164 S CB -0.275 62.861 63.200 -0.106 0.000 0.785 164 S HN 0.506 nan 8.310 nan 0.000 0.495 165 R N 0.715 120.850 120.500 -0.608 0.000 2.070 165 R HA 0.004 3.097 4.340 -2.078 0.000 0.232 165 R C 2.211 177.606 176.300 -1.508 0.000 1.138 165 R CA 1.510 56.966 56.100 -1.073 0.000 0.936 165 R CB -0.637 28.951 30.300 -1.188 0.000 0.839 165 R HN 0.366 nan 8.270 nan 0.000 0.429 166 I N 0.967 120.826 120.570 -1.184 0.000 2.151 166 I HA -0.324 2.600 4.170 -2.078 0.000 0.243 166 I C 2.687 178.511 176.117 -0.488 0.000 1.080 166 I CA 1.546 62.346 61.300 -0.832 0.000 1.339 166 I CB -0.488 37.190 38.000 -0.536 0.000 1.039 166 I HN 0.229 nan 8.210 nan 0.000 0.409 167 A N -0.239 122.380 122.820 -0.335 0.000 1.883 167 A HA -0.270 2.804 4.320 -2.078 0.000 0.217 167 A C 2.503 180.076 177.584 -0.019 0.000 1.186 167 A CA 2.371 54.374 52.037 -0.057 0.000 0.624 167 A CB -0.937 18.158 19.000 0.159 0.000 0.822 167 A HN 0.436 nan 8.150 nan 0.000 0.444 168 S N -1.405 114.226 115.700 -0.116 0.000 2.356 168 S HA -0.180 3.044 4.470 -2.078 0.000 0.223 168 S C 1.838 176.524 174.600 0.143 0.000 1.032 168 S CA 1.612 59.800 58.200 -0.020 0.000 1.005 168 S CB -0.533 62.605 63.200 -0.104 0.000 0.867 168 S HN 0.664 nan 8.310 nan 0.000 0.449 169 W N 1.501 122.757 121.300 -0.073 0.000 2.338 169 W HA -0.031 3.365 4.660 -2.108 0.000 0.304 169 W C 2.511 179.184 176.519 0.256 0.000 1.212 169 W CA 0.549 57.912 57.345 0.031 0.000 1.264 169 W CB -1.482 27.680 29.460 -0.497 0.000 1.142 169 W HN 0.395 nan 8.180 nan 0.000 0.512 170 M N -0.022 119.767 119.600 0.315 0.000 2.086 170 M HA -0.159 3.074 4.480 -2.078 0.000 0.261 170 M C 2.380 178.986 176.300 0.510 0.000 1.067 170 M CA 2.195 57.793 55.300 0.497 0.000 1.116 170 M CB -0.883 31.763 32.600 0.077 0.000 1.348 170 M HN -0.041 nan 8.290 nan 0.000 0.407 171 A N -0.273 122.732 122.820 0.309 0.000 1.933 171 A HA -0.147 2.927 4.320 -2.078 0.000 0.218 171 A C 2.165 179.905 177.584 0.259 0.000 1.175 171 A CA 2.213 54.408 52.037 0.262 0.000 0.628 171 A CB -1.075 18.029 19.000 0.173 0.000 0.814 171 A HN 0.479 nan 8.150 nan 0.000 0.444 172 T N -1.871 112.837 114.554 0.257 0.000 2.812 172 T HA -0.107 2.996 4.350 -2.078 0.000 0.264 172 T C 1.802 176.671 174.700 0.281 0.000 1.042 172 T CA 1.463 63.653 62.100 0.150 0.000 1.140 172 T CB -0.412 68.397 68.868 -0.100 0.000 0.870 172 T HN 0.517 nan 8.240 nan 0.000 0.445 173 Y N 1.483 122.058 120.300 0.459 0.000 2.128 173 Y HA -0.128 3.194 4.550 -2.046 0.000 0.284 173 Y C 2.159 178.183 175.900 0.206 0.000 1.154 173 Y CA 0.928 59.321 58.100 0.489 0.000 1.149 173 Y CB -0.529 38.274 38.460 0.571 0.000 0.976 173 Y HN 0.029 nan 8.280 nan 0.000 0.505 174 L N 0.751 122.211 121.223 0.396 0.000 2.012 174 L HA -0.262 2.831 4.340 -2.078 0.000 0.210 174 L C 1.766 178.708 176.870 0.121 0.000 1.073 174 L CA 2.133 57.105 54.840 0.219 0.000 0.748 174 L CB -1.488 40.775 42.059 0.340 0.000 0.891 174 L HN 0.346 nan 8.230 nan 0.000 0.431 175 N N -0.924 117.851 118.700 0.125 0.000 2.188 175 N HA -0.164 3.329 4.740 -2.078 0.000 0.184 175 N C 1.224 176.708 175.510 -0.045 0.000 1.018 175 N CA 1.251 54.335 53.050 0.057 0.000 0.858 175 N CB 0.031 38.560 38.487 0.070 0.000 0.989 175 N HN 0.353 nan 8.380 nan 0.000 0.426 176 D N -0.481 119.846 120.400 -0.120 0.000 2.137 176 D HA -0.050 3.344 4.640 -2.078 0.000 0.202 176 D C 1.601 177.622 176.300 -0.465 0.000 0.970 176 D CA 1.132 54.944 54.000 -0.314 0.000 0.837 176 D CB -0.101 40.423 40.800 -0.460 0.000 0.981 176 D HN 0.435 nan 8.370 nan 0.000 0.475 177 H N -0.827 118.037 119.070 -0.343 0.000 2.506 177 H HA 0.264 3.572 4.556 -2.080 0.000 0.289 177 H C 1.914 177.039 175.328 -0.338 0.000 1.009 177 H CA 0.423 56.201 56.048 -0.449 0.000 1.303 177 H CB 0.908 30.127 29.762 -0.905 0.000 1.453 177 H HN 0.080 nan 8.280 nan 0.000 0.526 178 L N 0.003 121.130 121.223 -0.159 0.000 2.537 178 L HA 0.064 3.157 4.340 -2.078 0.000 0.224 178 L C 2.392 179.237 176.870 -0.041 0.000 1.065 178 L CA 0.107 54.840 54.840 -0.178 0.000 0.860 178 L CB 0.228 42.123 42.059 -0.274 0.000 1.086 178 L HN -0.013 nan 8.230 nan 0.000 0.482 179 E N 1.197 121.394 120.200 -0.004 0.000 2.070 179 E HA -0.205 2.898 4.350 -2.078 0.000 0.197 179 E C -0.435 176.166 176.600 0.001 0.000 1.004 179 E CA 1.858 58.276 56.400 0.030 0.000 0.805 179 E CB -1.106 28.624 29.700 0.050 0.000 0.744 179 E HN 0.340 nan 8.360 nan 0.000 0.451 180 P HA -0.160 nan 4.420 nan 0.000 0.216 180 P C 1.200 178.484 177.300 -0.027 0.000 1.150 180 P CA 1.128 64.212 63.100 -0.027 0.000 0.837 180 P CB -0.403 31.274 31.700 -0.038 0.000 0.786 181 W N 0.575 121.765 121.300 -0.184 0.000 2.333 181 W HA -0.186 3.230 4.660 -2.073 0.000 0.316 181 W C 2.097 178.445 176.519 -0.286 0.000 1.215 181 W CA 1.466 58.668 57.345 -0.238 0.000 1.278 181 W CB -0.874 28.402 29.460 -0.306 0.000 1.154 181 W HN -0.216 nan 8.180 nan 0.000 0.486 182 I N 0.317 120.852 120.570 -0.059 0.000 2.208 182 I HA -0.377 2.546 4.170 -2.078 0.000 0.245 182 I C 2.528 178.497 176.117 -0.246 0.000 1.097 182 I CA 1.334 62.486 61.300 -0.248 0.000 1.363 182 I CB -0.668 37.207 38.000 -0.207 0.000 1.051 182 I HN 0.057 nan 8.210 nan 0.000 0.413 183 Q N 0.443 120.152 119.800 -0.153 0.000 2.119 183 Q HA -0.219 2.875 4.340 -2.078 0.000 0.201 183 Q C 2.020 177.929 176.000 -0.151 0.000 0.972 183 Q CA 1.736 57.482 55.803 -0.094 0.000 0.847 183 Q CB -0.351 28.362 28.738 -0.042 0.000 0.903 183 Q HN 0.697 nan 8.270 nan 0.000 0.433 184 E N -0.180 119.874 120.200 -0.245 0.000 2.208 184 E HA -0.088 3.016 4.350 -2.078 0.000 0.193 184 E C 0.637 177.012 176.600 -0.375 0.000 0.988 184 E CA 0.723 56.958 56.400 -0.275 0.000 0.828 184 E CB -0.007 29.535 29.700 -0.265 0.000 0.763 184 E HN 0.188 nan 8.360 nan 0.000 0.478 185 N N 0.208 118.541 118.700 -0.611 0.000 2.327 185 N HA 0.090 3.583 4.740 -2.078 0.000 0.231 185 N C 0.378 175.786 175.510 -0.170 0.000 1.130 185 N CA 0.720 53.387 53.050 -0.639 0.000 0.845 185 N CB 1.316 38.871 38.487 -1.553 0.000 1.073 185 N HN 0.448 nan 8.380 nan 0.000 0.496 186 G N -0.102 108.659 108.800 -0.065 0.000 2.201 186 G HA2 -0.172 2.541 3.960 -2.078 0.000 0.212 186 G HA3 -0.172 2.541 3.960 -2.078 0.000 0.212 186 G C 0.546 175.517 174.900 0.119 0.000 0.994 186 G CA 0.099 45.239 45.100 0.067 0.000 0.644 186 G HN 0.712 nan 8.290 nan 0.000 0.508 187 G N -1.123 107.747 108.800 0.116 0.000 2.697 187 G HA2 -0.205 2.509 3.960 -2.078 0.000 0.240 187 G HA3 -0.205 2.509 3.960 -2.078 0.000 0.240 187 G C 0.695 175.738 174.900 0.239 0.000 1.346 187 G CA 0.617 45.798 45.100 0.135 0.000 0.887 187 G HN 0.975 nan 8.290 nan 0.000 0.569 188 W N 0.818 122.253 121.300 0.225 0.000 2.467 188 W HA 0.050 3.436 4.660 -2.123 0.000 0.275 188 W C 2.608 179.161 176.519 0.056 0.000 1.239 188 W CA 0.997 58.416 57.345 0.125 0.000 1.266 188 W CB -0.009 29.511 29.460 0.100 0.000 1.112 188 W HN 0.689 nan 8.180 nan 0.000 0.576 189 D N -1.032 119.535 120.400 0.279 0.000 2.228 189 D HA -0.180 3.213 4.640 -2.078 0.000 0.203 189 D C 1.617 177.973 176.300 0.093 0.000 0.988 189 D CA 1.799 55.894 54.000 0.158 0.000 0.864 189 D CB -1.264 39.605 40.800 0.116 0.000 0.928 189 D HN 0.122 nan 8.370 nan 0.000 0.469 190 T N -0.133 114.466 114.554 0.076 0.000 2.976 190 T HA 0.005 3.108 4.350 -2.078 0.000 0.257 190 T C 1.413 176.001 174.700 -0.187 0.000 1.051 190 T CA 0.222 62.331 62.100 0.015 0.000 1.141 190 T CB -0.404 68.556 68.868 0.153 0.000 0.881 190 T HN 0.176 nan 8.240 nan 0.000 0.461 191 F N 2.249 121.794 119.950 -0.675 0.000 2.126 191 F HA -0.129 3.169 4.527 -2.048 0.000 0.299 191 F C 2.088 177.762 175.800 -0.211 0.000 1.096 191 F CA 0.832 58.311 58.000 -0.870 0.000 1.255 191 F CB -0.624 37.741 39.000 -1.058 0.000 0.997 191 F HN -0.109 nan 8.300 nan 0.000 0.479 192 V N 0.808 120.674 119.914 -0.081 0.000 2.332 192 V HA -0.319 2.554 4.120 -2.078 0.000 0.248 192 V C 1.971 177.980 176.094 -0.142 0.000 1.055 192 V CA 2.338 64.571 62.300 -0.112 0.000 1.038 192 V CB -0.724 31.120 31.823 0.036 0.000 0.651 192 V HN 0.347 nan 8.190 nan 0.000 0.450 193 D N -0.389 119.951 120.400 -0.099 0.000 2.269 193 D HA -0.037 3.356 4.640 -2.078 0.000 0.208 193 D C 2.009 178.248 176.300 -0.101 0.000 0.963 193 D CA 0.923 54.880 54.000 -0.072 0.000 0.864 193 D CB 0.115 40.899 40.800 -0.027 0.000 0.936 193 D HN 0.379 nan 8.370 nan 0.000 0.505 194 L N -1.172 119.960 121.223 -0.152 0.000 2.253 194 L HA -0.011 3.083 4.340 -2.078 0.000 0.205 194 L C 1.149 177.826 176.870 -0.322 0.000 1.078 194 L CA 0.667 55.389 54.840 -0.197 0.000 0.805 194 L CB 0.034 42.012 42.059 -0.135 0.000 0.963 194 L HN -0.010 nan 8.230 nan 0.000 0.459 195 Y N -0.266 119.737 120.300 -0.495 0.000 2.588 195 Y HA 0.351 3.668 4.550 -2.054 0.000 0.247 195 Y C 1.449 177.147 175.900 -0.337 0.000 1.157 195 Y CA -0.724 57.106 58.100 -0.450 0.000 1.215 195 Y CB 0.058 38.090 38.460 -0.713 0.000 1.245 195 Y HN -0.049 nan 8.280 nan 0.000 0.534 196 G N 0.000 108.711 108.800 -0.148 0.000 5.446 196 G HA2 0.000 2.713 3.960 -2.078 0.000 0.244 196 G HA3 0.000 2.713 3.960 -2.078 0.000 0.244 196 G CA 0.000 45.052 45.100 -0.080 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925