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 1o4r_1_A DATA FIRST_RESID 1 DATA SEQUENCE SIQAEEWYFG KITRRESERL LLNAENPRGT FLVRESETTK GAYCLSVSDF DATA SEQUENCE DNAKGLNVKH YKIRKLDSGG FYITSRTQFN SLQQLVAYYS KHADGLCHRL DATA SEQUENCE TTVCP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.506 174.600 -0.157 0.000 1.055 1 S CA 0.000 58.157 58.200 -0.072 0.000 1.107 1 S CB 0.000 63.172 63.200 -0.047 0.000 0.593 2 I N 0.825 121.252 120.570 -0.238 0.000 2.617 2 I HA 0.027 4.204 4.170 0.012 0.000 0.256 2 I C 1.869 177.672 176.117 -0.525 0.000 1.167 2 I CA 1.055 62.090 61.300 -0.443 0.000 1.469 2 I CB -0.095 37.537 38.000 -0.614 0.000 1.098 2 I HN 0.483 nan 8.210 nan 0.000 0.436 3 Q N 1.356 120.960 119.800 -0.326 0.000 2.291 3 Q HA 0.025 4.372 4.340 0.012 0.000 0.205 3 Q C 2.351 178.278 176.000 -0.122 0.000 0.970 3 Q CA 1.364 57.092 55.803 -0.125 0.000 0.876 3 Q CB -0.123 28.605 28.738 -0.016 0.000 0.935 3 Q HN 0.741 nan 8.270 nan 0.000 0.455 4 A N 0.656 123.368 122.820 -0.178 0.000 2.067 4 A HA -0.092 4.236 4.320 0.012 0.000 0.219 4 A C 0.430 177.861 177.584 -0.255 0.000 1.158 4 A CA 0.577 52.513 52.037 -0.169 0.000 0.661 4 A CB -0.008 18.910 19.000 -0.138 0.000 0.801 4 A HN 0.155 nan 8.150 nan 0.000 0.452 5 E N 1.126 121.071 120.200 -0.426 0.000 2.344 5 E HA 0.031 4.389 4.350 0.012 0.000 0.270 5 E C 0.871 177.111 176.600 -0.601 0.000 1.021 5 E CA 0.019 55.976 56.400 -0.739 0.000 0.887 5 E CB 0.543 29.295 29.700 -1.581 0.000 0.997 5 E HN 0.629 nan 8.360 nan 0.000 0.429 6 E N 4.861 124.773 120.200 -0.479 0.000 2.268 6 E HA -0.174 4.183 4.350 0.012 0.000 0.195 6 E C 1.145 177.682 176.600 -0.104 0.000 0.995 6 E CA 0.958 57.206 56.400 -0.253 0.000 0.836 6 E CB -0.206 29.419 29.700 -0.125 0.000 0.763 6 E HN 0.764 nan 8.360 nan 0.000 0.491 7 W N -0.188 121.188 121.300 0.128 0.000 3.256 7 W HA 0.183 4.848 4.660 0.008 0.000 0.269 7 W C -0.053 176.687 176.519 0.369 0.000 1.310 7 W CA -0.918 56.528 57.345 0.167 0.000 1.673 7 W CB -0.868 28.604 29.460 0.019 0.000 1.115 7 W HN -0.168 nan 8.180 nan 0.000 0.686 8 Y N 1.718 122.070 120.300 0.086 0.000 2.425 8 Y HA 0.243 4.802 4.550 0.015 0.000 0.347 8 Y C 0.114 176.161 175.900 0.246 0.000 0.976 8 Y CA -1.429 56.784 58.100 0.188 0.000 1.190 8 Y CB 0.095 38.462 38.460 -0.155 0.000 1.136 8 Y HN -0.209 nan 8.280 nan 0.000 0.517 9 F N 3.564 123.253 119.950 -0.436 0.000 2.727 9 F HA 0.264 4.798 4.527 0.011 0.000 0.302 9 F C 1.675 177.189 175.800 -0.476 0.000 1.097 9 F CA 0.217 58.012 58.000 -0.341 0.000 1.330 9 F CB -0.374 38.529 39.000 -0.161 0.000 1.084 9 F HN 0.824 nan 8.300 nan 0.000 0.578 10 G N 0.662 108.909 108.800 -0.923 0.000 2.611 10 G HA2 -0.398 3.570 3.960 0.012 0.000 0.301 10 G HA3 -0.398 3.570 3.960 0.012 0.000 0.301 10 G C 0.490 175.316 174.900 -0.124 0.000 1.233 10 G CA 0.042 44.838 45.100 -0.506 0.000 0.993 10 G HN 0.278 nan 8.290 nan 0.000 0.553 11 K N 1.590 121.988 120.400 -0.004 0.000 2.111 11 K HA 0.434 4.761 4.320 0.012 0.000 0.249 11 K C 0.451 177.063 176.600 0.020 0.000 1.157 11 K CA 0.038 56.340 56.287 0.027 0.000 1.048 11 K CB -0.995 31.530 32.500 0.042 0.000 1.498 11 K HN 0.597 nan 8.250 nan 0.000 0.344 12 I N -0.542 120.042 120.570 0.023 0.000 2.785 12 I HA 0.450 4.628 4.170 0.012 0.000 0.302 12 I C 0.153 176.278 176.117 0.013 0.000 1.069 12 I CA -0.968 60.351 61.300 0.032 0.000 1.045 12 I CB 1.961 40.005 38.000 0.072 0.000 1.236 12 I HN 0.174 nan 8.210 nan 0.000 0.429 13 T N 0.271 114.827 114.554 0.004 0.000 2.816 13 T HA 0.291 4.648 4.350 0.012 0.000 0.282 13 T C 1.021 175.697 174.700 -0.040 0.000 0.993 13 T CA -0.296 61.793 62.100 -0.019 0.000 0.994 13 T CB 1.454 70.311 68.868 -0.019 0.000 1.025 13 T HN 0.926 nan 8.240 nan 0.000 0.529 14 R N 0.314 120.761 120.500 -0.089 0.000 2.083 14 R HA -0.130 4.217 4.340 0.012 0.000 0.237 14 R C 2.592 178.850 176.300 -0.071 0.000 1.137 14 R CA 1.577 57.576 56.100 -0.169 0.000 0.951 14 R CB -0.309 29.827 30.300 -0.274 0.000 0.851 14 R HN 0.796 nan 8.270 nan 0.000 0.434 15 R N 0.191 120.665 120.500 -0.044 0.000 2.096 15 R HA -0.189 4.159 4.340 0.012 0.000 0.235 15 R C 2.127 178.431 176.300 0.007 0.000 1.127 15 R CA 1.972 58.066 56.100 -0.010 0.000 0.968 15 R CB -0.164 30.129 30.300 -0.011 0.000 0.861 15 R HN 0.253 nan 8.270 nan 0.000 0.440 16 E N 0.305 120.508 120.200 0.005 0.000 2.072 16 E HA -0.154 4.203 4.350 0.012 0.000 0.191 16 E C 1.814 178.422 176.600 0.014 0.000 0.985 16 E CA 1.956 58.366 56.400 0.016 0.000 0.801 16 E CB -0.124 29.591 29.700 0.026 0.000 0.750 16 E HN 0.406 nan 8.360 nan 0.000 0.452 17 S N 0.029 115.733 115.700 0.007 0.000 2.382 17 S HA -0.212 4.265 4.470 0.012 0.000 0.228 17 S C 1.904 176.514 174.600 0.017 0.000 1.027 17 S CA 1.339 59.531 58.200 -0.013 0.000 0.991 17 S CB -0.484 62.735 63.200 0.031 0.000 0.823 17 S HN 0.386 nan 8.310 nan 0.000 0.469 18 E N 1.082 121.319 120.200 0.063 0.000 2.106 18 E HA -0.093 4.264 4.350 0.012 0.000 0.192 18 E C 2.378 178.991 176.600 0.022 0.000 0.984 18 E CA 0.829 57.262 56.400 0.055 0.000 0.806 18 E CB -0.202 29.546 29.700 0.080 0.000 0.750 18 E HN 0.550 nan 8.360 nan 0.000 0.458 19 R N 0.954 121.466 120.500 0.019 0.000 2.083 19 R HA -0.150 4.197 4.340 0.012 0.000 0.237 19 R C 2.285 178.592 176.300 0.011 0.000 1.137 19 R CA 1.123 57.233 56.100 0.016 0.000 0.951 19 R CB -0.188 30.122 30.300 0.018 0.000 0.851 19 R HN 0.168 nan 8.270 nan 0.000 0.434 20 L N 0.418 121.644 121.223 0.005 0.000 2.093 20 L HA -0.157 4.190 4.340 0.012 0.000 0.208 20 L C 2.294 179.151 176.870 -0.021 0.000 1.085 20 L CA 1.029 55.867 54.840 -0.002 0.000 0.755 20 L CB -0.184 41.861 42.059 -0.024 0.000 0.904 20 L HN 0.260 nan 8.230 nan 0.000 0.435 21 L N -0.832 120.371 121.223 -0.032 0.000 2.341 21 L HA -0.078 4.269 4.340 0.012 0.000 0.214 21 L C 1.758 178.623 176.870 -0.008 0.000 1.115 21 L CA 0.339 55.160 54.840 -0.032 0.000 0.820 21 L CB -0.044 41.988 42.059 -0.045 0.000 0.944 21 L HN 0.239 nan 8.230 nan 0.000 0.452 22 L N 0.206 121.430 121.223 0.002 0.000 2.660 22 L HA 0.025 4.372 4.340 0.012 0.000 0.238 22 L C 0.756 177.635 176.870 0.015 0.000 1.161 22 L CA -0.186 54.662 54.840 0.014 0.000 0.937 22 L CB -0.689 41.380 42.059 0.017 0.000 1.122 22 L HN 0.254 nan 8.230 nan 0.000 0.435 23 N N 0.977 119.681 118.700 0.007 0.000 2.470 23 N HA 0.064 4.811 4.740 0.012 0.000 0.268 23 N C 1.056 176.566 175.510 0.000 0.000 1.136 23 N CA 0.464 53.517 53.050 0.005 0.000 0.961 23 N CB 1.806 40.294 38.487 0.002 0.000 1.067 23 N HN 0.151 nan 8.380 nan 0.000 0.468 24 A N 4.266 127.086 122.820 -0.000 0.000 2.032 24 A HA -0.182 4.145 4.320 0.012 0.000 0.221 24 A C 1.682 179.242 177.584 -0.041 0.000 1.165 24 A CA 1.493 53.522 52.037 -0.013 0.000 0.645 24 A CB -0.305 18.688 19.000 -0.011 0.000 0.807 24 A HN 0.877 nan 8.150 nan 0.000 0.453 25 E N 0.145 120.326 120.200 -0.032 0.000 2.358 25 E HA -0.052 4.305 4.350 0.012 0.000 0.195 25 E C -0.290 176.283 176.600 -0.045 0.000 1.010 25 E CA -0.148 56.228 56.400 -0.040 0.000 0.856 25 E CB -0.107 29.578 29.700 -0.024 0.000 0.795 25 E HN 0.517 nan 8.360 nan 0.000 0.504 26 N N 2.764 121.442 118.700 -0.036 0.000 2.470 26 N HA 0.089 4.836 4.740 0.012 0.000 0.268 26 N C -2.158 173.318 175.510 -0.058 0.000 1.136 26 N CA -0.855 52.175 53.050 -0.035 0.000 0.961 26 N CB 0.580 39.056 38.487 -0.019 0.000 1.067 26 N HN 0.049 nan 8.380 nan 0.000 0.468 27 P HA 0.256 nan 4.420 nan 0.000 0.279 27 P C -0.263 176.969 177.300 -0.114 0.000 1.276 27 P CA -0.535 62.506 63.100 -0.098 0.000 0.801 27 P CB 1.249 32.902 31.700 -0.077 0.000 1.127 28 R N -0.453 119.928 120.500 -0.198 0.000 2.640 28 R HA 0.307 4.654 4.340 0.012 0.000 0.270 28 R C 1.294 177.317 176.300 -0.460 0.000 1.024 28 R CA 1.206 57.085 56.100 -0.367 0.000 1.085 28 R CB -0.739 29.163 30.300 -0.663 0.000 0.963 28 R HN 0.909 nan 8.270 nan 0.000 0.426 29 G N 1.699 110.367 108.800 -0.219 0.000 2.176 29 G HA2 -0.284 3.684 3.960 0.012 0.000 0.253 29 G HA3 -0.284 3.684 3.960 0.012 0.000 0.253 29 G C 0.243 175.239 174.900 0.160 0.000 0.979 29 G CA 0.231 45.354 45.100 0.039 0.000 0.641 29 G HN 0.603 nan 8.290 nan 0.000 0.530 30 T N 1.189 115.798 114.554 0.093 0.000 2.940 30 T HA 0.507 4.865 4.350 0.012 0.000 0.309 30 T C 0.001 174.812 174.700 0.184 0.000 1.056 30 T CA 1.123 63.294 62.100 0.118 0.000 1.137 30 T CB 0.503 69.382 68.868 0.019 0.000 0.976 30 T HN 1.190 nan 8.240 nan 0.000 0.547 31 F N 1.787 121.723 119.950 -0.024 0.000 2.745 31 F HA 0.803 5.337 4.527 0.010 0.000 0.316 31 F C -2.015 173.750 175.800 -0.059 0.000 1.155 31 F CA -1.747 56.227 58.000 -0.042 0.000 0.937 31 F CB 1.122 40.102 39.000 -0.033 0.000 1.361 31 F HN 0.512 nan 8.300 nan 0.000 0.472 32 L N -0.201 120.984 121.223 -0.064 0.000 2.671 32 L HA 0.896 5.244 4.340 0.012 0.000 0.259 32 L C -2.013 174.964 176.870 0.178 0.000 1.021 32 L CA -1.106 53.630 54.840 -0.174 0.000 0.871 32 L CB 1.606 43.184 42.059 -0.802 0.000 1.472 32 L HN 0.625 nan 8.230 nan 0.000 0.410 33 V N 1.244 121.361 119.914 0.337 0.000 2.495 33 V HA 0.876 5.003 4.120 0.012 0.000 0.298 33 V C -0.191 176.055 176.094 0.253 0.000 1.031 33 V CA -0.351 62.195 62.300 0.411 0.000 0.871 33 V CB 1.679 33.894 31.823 0.654 0.000 0.988 33 V HN 1.034 nan 8.190 nan 0.000 0.432 34 R N 2.373 123.010 120.500 0.229 0.000 2.831 34 R HA 0.693 5.040 4.340 0.012 0.000 0.266 34 R C -0.905 175.576 176.300 0.301 0.000 1.051 34 R CA -1.028 55.128 56.100 0.093 0.000 0.943 34 R CB 1.888 32.217 30.300 0.048 0.000 1.228 34 R HN 0.526 nan 8.270 nan 0.000 0.467 35 E N 0.952 121.286 120.200 0.223 0.000 2.383 35 E HA 0.062 4.420 4.350 0.012 0.000 0.264 35 E C -0.420 176.238 176.600 0.097 0.000 1.050 35 E CA -0.232 56.294 56.400 0.210 0.000 0.896 35 E CB 1.202 30.978 29.700 0.126 0.000 0.982 35 E HN 0.484 nan 8.360 nan 0.000 0.424 36 S N 1.582 117.303 115.700 0.034 0.000 2.562 36 S HA -0.029 4.448 4.470 0.012 0.000 0.281 36 S C 0.869 175.460 174.600 -0.016 0.000 1.333 36 S CA -0.173 58.029 58.200 0.002 0.000 1.052 36 S CB 0.715 63.898 63.200 -0.028 0.000 0.884 36 S HN 0.501 nan 8.310 nan 0.000 0.506 37 E N 1.768 121.951 120.200 -0.028 0.000 2.072 37 E HA -0.082 4.275 4.350 0.012 0.000 0.191 37 E C 1.544 178.128 176.600 -0.028 0.000 0.985 37 E CA 1.617 58.000 56.400 -0.029 0.000 0.801 37 E CB -0.038 29.637 29.700 -0.042 0.000 0.750 37 E HN 0.935 nan 8.360 nan 0.000 0.452 38 T N -2.810 111.725 114.554 -0.032 0.000 3.004 38 T HA 0.092 4.449 4.350 0.012 0.000 0.266 38 T C 0.556 175.237 174.700 -0.031 0.000 0.986 38 T CA -0.353 61.730 62.100 -0.028 0.000 0.902 38 T CB 0.535 69.388 68.868 -0.026 0.000 1.118 38 T HN -0.196 nan 8.240 nan 0.000 0.522 39 T N 4.931 119.462 114.554 -0.038 0.000 2.811 39 T HA 0.375 4.732 4.350 0.012 0.000 0.309 39 T C 0.074 174.733 174.700 -0.068 0.000 1.005 39 T CA -0.915 61.158 62.100 -0.044 0.000 0.955 39 T CB 0.888 69.733 68.868 -0.039 0.000 0.970 39 T HN 0.389 nan 8.240 nan 0.000 0.496 40 K N 2.155 122.520 120.400 -0.058 0.000 2.489 40 K HA 0.158 4.485 4.320 0.012 0.000 0.278 40 K C 1.133 177.670 176.600 -0.104 0.000 1.000 40 K CA 0.634 56.880 56.287 -0.070 0.000 1.012 40 K CB -0.221 32.252 32.500 -0.045 0.000 0.903 40 K HN 0.794 nan 8.250 nan 0.000 0.485 41 G N 0.919 109.632 108.800 -0.145 0.000 2.189 41 G HA2 -0.296 3.671 3.960 0.012 0.000 0.267 41 G HA3 -0.296 3.671 3.960 0.012 0.000 0.267 41 G C 0.240 174.944 174.900 -0.327 0.000 0.975 41 G CA 0.561 45.541 45.100 -0.200 0.000 0.644 41 G HN 1.127 nan 8.290 nan 0.000 0.537 42 A N -0.904 121.726 122.820 -0.318 0.000 2.320 42 A HA 0.900 5.227 4.320 0.012 0.000 0.334 42 A C -0.392 176.942 177.584 -0.416 0.000 1.147 42 A CA -0.660 51.206 52.037 -0.285 0.000 0.820 42 A CB 1.065 19.997 19.000 -0.112 0.000 1.218 42 A HN 0.572 nan 8.150 nan 0.000 0.482 43 Y N -0.958 119.422 120.300 0.134 0.000 2.631 43 Y HA 0.622 5.180 4.550 0.014 0.000 0.328 43 Y C 0.334 176.327 175.900 0.156 0.000 1.118 43 Y CA -0.621 57.596 58.100 0.194 0.000 1.206 43 Y CB 1.885 40.519 38.460 0.290 0.000 1.337 43 Y HN 0.791 nan 8.280 nan 0.000 0.515 44 C N 2.374 121.891 119.300 0.361 0.000 2.481 44 C HA 0.643 5.110 4.460 0.012 0.000 0.324 44 C C -1.471 173.680 174.990 0.269 0.000 1.170 44 C CA -0.854 58.314 59.018 0.250 0.000 1.361 44 C CB -0.179 27.659 27.740 0.164 0.000 1.977 44 C HN 0.736 nan 8.230 nan 0.000 0.459 45 L N 6.044 127.420 121.223 0.256 0.000 2.255 45 L HA 0.567 4.914 4.340 0.012 0.000 0.289 45 L C 0.005 177.024 176.870 0.249 0.000 1.046 45 L CA 0.816 55.802 54.840 0.244 0.000 0.816 45 L CB 1.069 43.233 42.059 0.175 0.000 1.197 45 L HN 0.776 nan 8.230 nan 0.000 0.427 46 S N 4.112 119.930 115.700 0.196 0.000 2.442 46 S HA 0.777 5.255 4.470 0.012 0.000 0.297 46 S C -0.630 174.018 174.600 0.081 0.000 1.131 46 S CA -0.573 57.679 58.200 0.088 0.000 1.092 46 S CB 1.467 64.743 63.200 0.128 0.000 0.998 46 S HN 0.437 nan 8.310 nan 0.000 0.478 47 V N 2.811 122.739 119.914 0.024 0.000 2.709 47 V HA 0.553 4.680 4.120 0.012 0.000 0.308 47 V C 0.086 176.194 176.094 0.023 0.000 1.062 47 V CA -1.005 61.356 62.300 0.102 0.000 0.901 47 V CB 2.103 34.053 31.823 0.211 0.000 1.003 47 V HN 0.929 nan 8.190 nan 0.000 0.425 48 S N 2.136 117.857 115.700 0.035 0.000 2.586 48 S HA 0.693 5.170 4.470 0.012 0.000 0.274 48 S C -0.766 173.849 174.600 0.025 0.000 1.281 48 S CA -0.396 57.811 58.200 0.010 0.000 1.035 48 S CB 1.824 65.029 63.200 0.008 0.000 0.962 48 S HN 0.788 nan 8.310 nan 0.000 0.512 49 D N -0.194 120.227 120.400 0.035 0.000 2.559 49 D HA 0.675 5.322 4.640 0.012 0.000 0.250 49 D C -1.815 174.556 176.300 0.118 0.000 1.135 49 D CA -0.663 53.372 54.000 0.058 0.000 0.955 49 D CB 1.820 42.653 40.800 0.055 0.000 1.442 49 D HN 0.525 nan 8.370 nan 0.000 0.471 50 F N 1.397 121.333 119.950 -0.025 0.000 2.604 50 F HA 0.444 4.978 4.527 0.012 0.000 0.316 50 F C -1.802 173.999 175.800 0.002 0.000 1.136 50 F CA -0.545 57.445 58.000 -0.018 0.000 0.989 50 F CB 1.480 40.461 39.000 -0.032 0.000 1.258 50 F HN 0.319 nan 8.300 nan 0.000 0.451 51 D N 2.766 122.597 120.400 -0.948 0.000 2.599 51 D HA 0.277 4.924 4.640 0.012 0.000 0.252 51 D C -0.513 175.298 176.300 -0.816 0.000 1.232 51 D CA -0.719 52.896 54.000 -0.643 0.000 0.819 51 D CB 0.786 41.445 40.800 -0.235 0.000 1.401 51 D HN 0.277 nan 8.370 nan 0.000 0.429 52 N N 0.084 118.550 118.700 -0.390 0.000 2.244 52 N HA -0.071 4.677 4.740 0.012 0.000 0.183 52 N C 1.663 177.058 175.510 -0.192 0.000 1.016 52 N CA 1.462 54.375 53.050 -0.229 0.000 0.866 52 N CB -0.474 37.979 38.487 -0.056 0.000 0.980 52 N HN 0.601 nan 8.380 nan 0.000 0.430 53 A N 1.393 124.108 122.820 -0.174 0.000 1.845 53 A HA -0.117 4.210 4.320 0.012 0.000 0.215 53 A C 2.024 179.529 177.584 -0.132 0.000 1.195 53 A CA 1.583 53.548 52.037 -0.119 0.000 0.616 53 A CB -0.245 18.702 19.000 -0.088 0.000 0.832 53 A HN 0.259 nan 8.150 nan 0.000 0.443 54 K N -1.792 118.500 120.400 -0.180 0.000 2.354 54 K HA 0.359 4.687 4.320 0.012 0.000 0.194 54 K C 1.048 177.537 176.600 -0.186 0.000 1.045 54 K CA 0.407 56.603 56.287 -0.151 0.000 1.026 54 K CB 0.305 32.731 32.500 -0.124 0.000 0.866 54 K HN 0.704 nan 8.250 nan 0.000 0.530 55 G N 1.883 110.460 108.800 -0.371 0.000 2.553 55 G HA2 -0.284 3.683 3.960 0.012 0.000 0.242 55 G HA3 -0.284 3.683 3.960 0.012 0.000 0.242 55 G C -0.902 173.866 174.900 -0.220 0.000 1.277 55 G CA -0.455 44.432 45.100 -0.354 0.000 0.910 55 G HN 0.130 nan 8.290 nan 0.000 0.576 56 L N 2.161 123.469 121.223 0.141 0.000 2.410 56 L HA 0.611 4.958 4.340 0.012 0.000 0.273 56 L C 0.570 177.473 176.870 0.055 0.000 1.152 56 L CA 0.586 55.545 54.840 0.199 0.000 0.855 56 L CB 0.079 42.270 42.059 0.220 0.000 1.129 56 L HN 1.209 nan 8.230 nan 0.000 0.463 57 N N 2.561 121.278 118.700 0.028 0.000 2.934 57 N HA 0.749 5.496 4.740 0.012 0.000 0.253 57 N C -1.930 173.562 175.510 -0.030 0.000 1.466 57 N CA -1.046 51.998 53.050 -0.010 0.000 0.858 57 N CB 1.667 40.134 38.487 -0.034 0.000 1.459 57 N HN 0.204 nan 8.380 nan 0.000 0.532 58 V N -0.171 119.700 119.914 -0.072 0.000 2.735 58 V HA 0.574 4.701 4.120 0.012 0.000 0.310 58 V C -0.751 175.163 176.094 -0.300 0.000 1.061 58 V CA -0.735 61.467 62.300 -0.163 0.000 0.913 58 V CB 1.749 33.474 31.823 -0.164 0.000 1.005 58 V HN 0.616 nan 8.190 nan 0.000 0.428 59 K N 2.623 122.790 120.400 -0.389 0.000 2.259 59 K HA 0.615 4.942 4.320 0.012 0.000 0.249 59 K C -1.170 174.914 176.600 -0.859 0.000 0.942 59 K CA -0.708 55.260 56.287 -0.533 0.000 0.816 59 K CB 1.992 34.292 32.500 -0.334 0.000 1.155 59 K HN 0.734 nan 8.250 nan 0.000 0.428 60 H N 1.855 120.597 119.070 -0.545 0.000 2.529 60 H HA 0.345 4.908 4.556 0.012 0.000 0.348 60 H C -0.877 174.060 175.328 -0.651 0.000 1.079 60 H CA -0.435 55.365 56.048 -0.413 0.000 1.198 60 H CB 1.173 30.820 29.762 -0.192 0.000 1.521 60 H HN 0.449 nan 8.280 nan 0.000 0.514 61 Y N 0.863 121.218 120.300 0.092 0.000 2.361 61 Y HA 0.207 4.765 4.550 0.012 0.000 0.337 61 Y C 0.525 176.465 175.900 0.066 0.000 0.965 61 Y CA -0.862 57.263 58.100 0.043 0.000 1.091 61 Y CB 1.979 40.416 38.460 -0.039 0.000 1.182 61 Y HN 0.399 nan 8.280 nan 0.000 0.450 62 K N 3.954 124.469 120.400 0.191 0.000 2.322 62 K HA 0.461 4.788 4.320 0.012 0.000 0.283 62 K C -1.049 175.636 176.600 0.141 0.000 1.042 62 K CA -0.084 56.288 56.287 0.142 0.000 0.958 62 K CB 0.424 32.976 32.500 0.087 0.000 0.984 62 K HN 0.685 nan 8.250 nan 0.000 0.473 63 I N 5.886 126.555 120.570 0.164 0.000 2.339 63 I HA 0.286 4.463 4.170 0.012 0.000 0.290 63 I C 0.146 176.310 176.117 0.080 0.000 0.994 63 I CA -0.911 60.488 61.300 0.164 0.000 1.191 63 I CB 1.206 39.391 38.000 0.308 0.000 1.343 63 I HN 0.469 nan 8.210 nan 0.000 0.458 64 R N 5.698 126.074 120.500 -0.206 0.000 2.486 64 R HA 0.515 4.862 4.340 0.012 0.000 0.286 64 R C -0.446 175.631 176.300 -0.372 0.000 0.999 64 R CA -0.797 55.081 56.100 -0.370 0.000 0.993 64 R CB 1.640 31.504 30.300 -0.726 0.000 1.084 64 R HN 0.509 nan 8.270 nan 0.000 0.487 65 K N 3.199 123.434 120.400 -0.275 0.000 2.471 65 K HA 0.338 4.666 4.320 0.012 0.000 0.252 65 K C -0.874 175.570 176.600 -0.259 0.000 0.938 65 K CA -0.517 55.532 56.287 -0.397 0.000 0.796 65 K CB 1.231 33.468 32.500 -0.439 0.000 1.161 65 K HN 0.455 nan 8.250 nan 0.000 0.425 66 L N 3.257 124.358 121.223 -0.204 0.000 2.399 66 L HA 0.193 4.540 4.340 0.012 0.000 0.266 66 L C 1.220 178.033 176.870 -0.096 0.000 1.114 66 L CA -0.662 54.133 54.840 -0.075 0.000 0.804 66 L CB 0.855 42.933 42.059 0.031 0.000 1.146 66 L HN 0.697 nan 8.230 nan 0.000 0.451 67 D N 0.080 120.451 120.400 -0.049 0.000 2.178 67 D HA -0.106 4.541 4.640 0.012 0.000 0.202 67 D C 1.850 178.135 176.300 -0.025 0.000 0.974 67 D CA 1.223 55.201 54.000 -0.037 0.000 0.841 67 D CB 0.204 40.992 40.800 -0.019 0.000 0.953 67 D HN 0.569 nan 8.370 nan 0.000 0.478 68 S N -0.474 115.216 115.700 -0.016 0.000 2.537 68 S HA 0.101 4.578 4.470 0.012 0.000 0.240 68 S C 1.833 176.431 174.600 -0.003 0.000 0.981 68 S CA 0.792 58.990 58.200 -0.004 0.000 0.948 68 S CB 0.357 63.559 63.200 0.004 0.000 0.759 68 S HN 0.473 nan 8.310 nan 0.000 0.531 69 G N 0.708 109.490 108.800 -0.030 0.000 2.307 69 G HA2 -0.114 3.854 3.960 0.012 0.000 0.210 69 G HA3 -0.114 3.854 3.960 0.012 0.000 0.210 69 G C 0.295 175.178 174.900 -0.028 0.000 1.005 69 G CA -0.400 44.687 45.100 -0.022 0.000 0.634 69 G HN 0.880 nan 8.290 nan 0.000 0.496 70 G N 0.121 108.929 108.800 0.012 0.000 2.467 70 G HA2 0.559 4.526 3.960 0.012 0.000 0.257 70 G HA3 0.559 4.526 3.960 0.012 0.000 0.257 70 G C -0.607 174.326 174.900 0.055 0.000 1.227 70 G CA -0.361 44.810 45.100 0.119 0.000 0.835 70 G HN 0.281 nan 8.290 nan 0.000 0.556 71 F N 0.714 120.803 119.950 0.232 0.000 2.480 71 F HA 0.657 5.190 4.527 0.010 0.000 0.329 71 F C -0.007 176.006 175.800 0.355 0.000 1.091 71 F CA -0.360 57.763 58.000 0.205 0.000 0.972 71 F CB 2.076 41.200 39.000 0.208 0.000 1.150 71 F HN 0.645 nan 8.300 nan 0.000 0.467 72 Y N -0.067 120.465 120.300 0.387 0.000 2.702 72 Y HA 0.572 5.128 4.550 0.011 0.000 0.336 72 Y C -0.930 175.123 175.900 0.255 0.000 1.203 72 Y CA -1.410 56.884 58.100 0.323 0.000 1.072 72 Y CB 0.526 39.082 38.460 0.160 0.000 1.327 72 Y HN 0.413 nan 8.280 nan 0.000 0.456 73 I N 0.240 121.075 120.570 0.440 0.000 2.899 73 I HA 0.082 4.259 4.170 0.012 0.000 0.257 73 I C 0.654 177.014 176.117 0.405 0.000 1.115 73 I CA 0.748 62.215 61.300 0.279 0.000 1.451 73 I CB 0.721 38.779 38.000 0.096 0.000 1.251 73 I HN 0.744 nan 8.210 nan 0.000 0.456 74 T N -0.268 114.514 114.554 0.381 0.000 2.797 74 T HA 0.174 4.531 4.350 0.012 0.000 0.279 74 T C 1.144 175.865 174.700 0.035 0.000 0.991 74 T CA -0.229 62.007 62.100 0.226 0.000 0.979 74 T CB 1.351 70.295 68.868 0.126 0.000 0.943 74 T HN 0.265 nan 8.240 nan 0.000 0.444 75 S N 4.856 120.397 115.700 -0.265 0.000 2.442 75 S HA -0.070 4.407 4.470 0.012 0.000 0.236 75 S C 1.751 176.085 174.600 -0.442 0.000 1.007 75 S CA 0.230 57.950 58.200 -0.800 0.000 0.965 75 S CB -0.203 62.617 63.200 -0.632 0.000 0.773 75 S HN 0.680 nan 8.310 nan 0.000 0.504 76 R N 1.362 121.723 120.500 -0.232 0.000 2.235 76 R HA 0.146 4.494 4.340 0.012 0.000 0.213 76 R C 0.109 176.280 176.300 -0.215 0.000 1.059 76 R CA 0.601 56.592 56.100 -0.182 0.000 0.997 76 R CB -1.083 29.154 30.300 -0.105 0.000 0.884 76 R HN 0.437 nan 8.270 nan 0.000 0.462 77 T N 1.995 116.414 114.554 -0.225 0.000 3.068 77 T HA 0.323 4.680 4.350 0.012 0.000 0.364 77 T C -0.295 174.135 174.700 -0.449 0.000 1.161 77 T CA -0.499 61.388 62.100 -0.355 0.000 1.155 77 T CB 1.621 70.351 68.868 -0.231 0.000 1.060 77 T HN 0.002 nan 8.240 nan 0.000 0.513 78 Q N 1.852 121.277 119.800 -0.624 0.000 2.297 78 Q HA 0.753 5.101 4.340 0.012 0.000 0.268 78 Q C -1.134 174.291 176.000 -0.959 0.000 1.045 78 Q CA -0.900 54.620 55.803 -0.472 0.000 0.861 78 Q CB 2.050 30.681 28.738 -0.178 0.000 1.344 78 Q HN 0.487 nan 8.270 nan 0.000 0.452 79 F N 0.021 120.042 119.950 0.119 0.000 2.588 79 F HA 0.338 4.870 4.527 0.009 0.000 0.314 79 F C 0.936 176.861 175.800 0.208 0.000 1.069 79 F CA -0.959 57.099 58.000 0.097 0.000 0.931 79 F CB 1.224 40.253 39.000 0.048 0.000 1.260 79 F HN 0.406 nan 8.300 nan 0.000 0.465 80 N N 0.170 119.052 118.700 0.303 0.000 2.494 80 N HA -0.014 4.733 4.740 0.012 0.000 0.182 80 N C -0.200 175.513 175.510 0.338 0.000 1.076 80 N CA 0.538 53.749 53.050 0.269 0.000 0.908 80 N CB 0.133 38.717 38.487 0.161 0.000 0.967 80 N HN 0.605 nan 8.380 nan 0.000 0.449 81 S N -1.545 114.295 115.700 0.234 0.000 2.588 81 S HA 0.299 4.776 4.470 0.012 0.000 0.269 81 S C 0.400 174.679 174.600 -0.534 0.000 1.157 81 S CA -0.794 57.325 58.200 -0.135 0.000 0.824 81 S CB 1.139 64.310 63.200 -0.048 0.000 1.126 81 S HN -0.115 nan 8.310 nan 0.000 0.464 82 L N 1.300 121.885 121.223 -1.062 0.000 2.093 82 L HA 0.072 4.419 4.340 0.012 0.000 0.208 82 L C 2.467 179.178 176.870 -0.266 0.000 1.085 82 L CA 2.048 56.440 54.840 -0.747 0.000 0.755 82 L CB -1.311 40.345 42.059 -0.672 0.000 0.904 82 L HN 0.871 nan 8.230 nan 0.000 0.435 83 Q N -0.692 119.069 119.800 -0.064 0.000 2.061 83 Q HA -0.243 4.105 4.340 0.012 0.000 0.204 83 Q C 2.266 178.222 176.000 -0.074 0.000 0.984 83 Q CA 2.061 57.925 55.803 0.102 0.000 0.846 83 Q CB -0.352 28.477 28.738 0.151 0.000 0.902 83 Q HN 0.581 nan 8.270 nan 0.000 0.421 84 Q N -0.140 119.607 119.800 -0.089 0.000 2.170 84 Q HA -0.100 4.247 4.340 0.012 0.000 0.203 84 Q C 2.069 177.802 176.000 -0.445 0.000 0.976 84 Q CA 0.969 56.713 55.803 -0.097 0.000 0.858 84 Q CB -0.154 28.644 28.738 0.100 0.000 0.907 84 Q HN 0.404 nan 8.270 nan 0.000 0.433 85 L N -0.128 120.725 121.223 -0.617 0.000 2.027 85 L HA -0.167 4.180 4.340 0.012 0.000 0.206 85 L C 2.117 178.646 176.870 -0.568 0.000 1.074 85 L CA 0.928 55.141 54.840 -1.045 0.000 0.745 85 L CB -0.151 41.648 42.059 -0.432 0.000 0.898 85 L HN 0.032 nan 8.230 nan 0.000 0.433 86 V N 0.367 119.996 119.914 -0.475 0.000 2.343 86 V HA -0.296 3.831 4.120 0.012 0.000 0.247 86 V C 2.820 178.680 176.094 -0.390 0.000 1.051 86 V CA 1.726 63.704 62.300 -0.537 0.000 1.036 86 V CB -0.978 30.293 31.823 -0.920 0.000 0.654 86 V HN 0.619 nan 8.190 nan 0.000 0.451 87 A N -1.166 121.487 122.820 -0.279 0.000 1.933 87 A HA -0.262 4.065 4.320 0.012 0.000 0.218 87 A C 2.139 179.632 177.584 -0.152 0.000 1.175 87 A CA 2.013 53.951 52.037 -0.165 0.000 0.628 87 A CB -0.719 18.237 19.000 -0.073 0.000 0.814 87 A HN 0.676 nan 8.150 nan 0.000 0.444 88 Y N -1.046 119.030 120.300 -0.374 0.000 2.163 88 Y HA -0.222 4.335 4.550 0.010 0.000 0.288 88 Y C 1.930 177.644 175.900 -0.310 0.000 1.136 88 Y CA 1.908 59.805 58.100 -0.339 0.000 1.147 88 Y CB -0.333 37.741 38.460 -0.643 0.000 0.987 88 Y HN 0.368 nan 8.280 nan 0.000 0.509 89 Y N -0.540 119.707 120.300 -0.088 0.000 2.632 89 Y HA -0.075 4.483 4.550 0.012 0.000 0.301 89 Y C 2.285 178.019 175.900 -0.277 0.000 1.172 89 Y CA 0.802 58.802 58.100 -0.166 0.000 1.328 89 Y CB -0.033 38.314 38.460 -0.189 0.000 1.016 89 Y HN 0.079 nan 8.280 nan 0.000 0.529 90 S N -0.764 114.820 115.700 -0.193 0.000 2.527 90 S HA -0.020 4.458 4.470 0.012 0.000 0.222 90 S C 1.750 176.234 174.600 -0.195 0.000 0.985 90 S CA 0.539 58.621 58.200 -0.198 0.000 0.921 90 S CB 0.106 63.196 63.200 -0.182 0.000 0.772 90 S HN 0.292 nan 8.310 nan 0.000 0.529 91 K N 0.369 120.603 120.400 -0.277 0.000 2.387 91 K HA 0.221 4.548 4.320 0.012 0.000 0.197 91 K C 0.003 176.261 176.600 -0.571 0.000 1.127 91 K CA 0.513 56.552 56.287 -0.414 0.000 0.950 91 K CB 0.261 32.459 32.500 -0.504 0.000 1.017 91 K HN 0.394 nan 8.250 nan 0.000 0.519 92 H N -0.542 118.271 119.070 -0.428 0.000 2.505 92 H HA 0.355 4.918 4.556 0.011 0.000 0.338 92 H C 0.477 175.719 175.328 -0.143 0.000 1.057 92 H CA -0.172 55.664 56.048 -0.352 0.000 1.202 92 H CB 2.218 31.613 29.762 -0.611 0.000 1.466 92 H HN -0.003 nan 8.280 nan 0.000 0.499 93 A N 2.982 125.804 122.820 0.002 0.000 1.930 93 A HA -0.099 4.228 4.320 0.012 0.000 0.215 93 A C 0.768 178.418 177.584 0.110 0.000 1.176 93 A CA 1.075 53.117 52.037 0.009 0.000 0.632 93 A CB -0.028 18.924 19.000 -0.079 0.000 0.819 93 A HN 0.894 nan 8.150 nan 0.000 0.445 94 D N -1.993 118.487 120.400 0.134 0.000 3.740 94 D HA -0.223 4.424 4.640 0.012 0.000 0.147 94 D C 1.219 177.572 176.300 0.087 0.000 0.885 94 D CA 2.273 56.369 54.000 0.160 0.000 1.051 94 D CB -1.474 39.519 40.800 0.323 0.000 0.480 94 D HN 0.518 nan 8.370 nan 0.000 0.469 95 G N 0.119 108.964 108.800 0.075 0.000 3.042 95 G HA2 0.386 4.353 3.960 0.012 0.000 0.212 95 G HA3 0.386 4.353 3.960 0.012 0.000 0.212 95 G C 0.708 175.563 174.900 -0.075 0.000 1.166 95 G CA -0.097 45.013 45.100 0.016 0.000 0.767 95 G HN 0.292 nan 8.290 nan 0.000 0.546 96 L N 0.480 121.587 121.223 -0.195 0.000 2.466 96 L HA 0.098 4.445 4.340 0.012 0.000 0.257 96 L C 2.351 179.185 176.870 -0.061 0.000 1.189 96 L CA -0.848 53.768 54.840 -0.373 0.000 0.813 96 L CB 0.950 42.707 42.059 -0.502 0.000 1.118 96 L HN 0.280 nan 8.230 nan 0.000 0.471 97 C N -1.322 118.032 119.300 0.091 0.000 2.419 97 C HA 0.008 4.475 4.460 0.012 0.000 0.283 97 C C 0.867 175.955 174.990 0.163 0.000 1.373 97 C CA 0.149 59.258 59.018 0.152 0.000 1.781 97 C CB -1.269 26.593 27.740 0.203 0.000 1.886 97 C HN 0.834 nan 8.230 nan 0.000 0.520 98 H N 0.354 119.426 119.070 0.003 0.000 3.024 98 H HA 0.317 4.880 4.556 0.012 0.000 0.324 98 H C -0.800 174.505 175.328 -0.037 0.000 1.347 98 H CA -0.446 55.602 56.048 -0.000 0.000 1.182 98 H CB 1.349 31.127 29.762 0.027 0.000 1.889 98 H HN 0.470 nan 8.280 nan 0.000 0.528 99 R N 2.987 123.358 120.500 -0.214 0.000 2.694 99 R HA 0.292 4.640 4.340 0.012 0.000 0.268 99 R C -0.418 175.920 176.300 0.064 0.000 1.061 99 R CA -0.500 55.551 56.100 -0.082 0.000 1.133 99 R CB 0.519 30.723 30.300 -0.160 0.000 1.020 99 R HN 0.273 nan 8.270 nan 0.000 0.475 100 L N 2.866 124.025 121.223 -0.107 0.000 2.410 100 L HA 0.085 4.432 4.340 0.012 0.000 0.273 100 L C 1.355 178.206 176.870 -0.031 0.000 1.152 100 L CA -0.033 54.670 54.840 -0.227 0.000 0.855 100 L CB 1.085 42.623 42.059 -0.869 0.000 1.129 100 L HN 1.046 nan 8.230 nan 0.000 0.463 101 T N -2.080 112.572 114.554 0.162 0.000 3.205 101 T HA 0.068 4.425 4.350 0.012 0.000 0.238 101 T C 0.714 175.563 174.700 0.247 0.000 0.974 101 T CA 0.329 62.535 62.100 0.176 0.000 1.246 101 T CB 0.581 69.532 68.868 0.138 0.000 1.007 101 T HN 0.512 nan 8.240 nan 0.000 0.414 102 T N 2.068 116.789 114.554 0.278 0.000 2.861 102 T HA 0.598 4.956 4.350 0.012 0.000 0.287 102 T C -0.746 173.979 174.700 0.043 0.000 1.003 102 T CA -0.663 61.542 62.100 0.174 0.000 0.977 102 T CB 1.589 70.506 68.868 0.082 0.000 0.996 102 T HN 0.251 nan 8.240 nan 0.000 0.448 103 V N 4.230 124.090 119.914 -0.090 0.000 2.585 103 V HA 0.135 4.262 4.120 0.012 0.000 0.296 103 V C 1.459 177.459 176.094 -0.158 0.000 1.035 103 V CA -0.690 61.396 62.300 -0.357 0.000 1.084 103 V CB 0.349 32.115 31.823 -0.095 0.000 0.953 103 V HN 1.137 nan 8.190 nan 0.000 0.483 104 C N 8.684 127.854 119.300 -0.216 0.000 2.590 104 C HA 0.217 4.684 4.460 0.012 0.000 0.411 104 C C -1.139 173.901 174.990 0.084 0.000 1.420 104 C CA -0.980 57.985 59.018 -0.088 0.000 1.643 104 C CB -0.487 27.118 27.740 -0.226 0.000 2.528 104 C HN 0.820 nan 8.230 nan 0.000 0.606 105 P HA 0.000 nan 4.420 nan 0.000 0.216 105 P CA 0.000 63.150 63.100 0.083 0.000 0.800 105 P CB 0.000 31.723 31.700 0.038 0.000 0.726