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 2gtc_1_D DATA FIRST_RESID 2 DATA SEQUENCE IVTTTSGIQG KEIIEYIDIV NGEAIXGANI VRDLFASVRD VVGGRAGSYE DATA SEQUENCE SKLKEARDIA XDEXKELAKQ KGANAIVGVD VDYEVVRDGX LXVAVSGTAV DATA SEQUENCE RI 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.111 176.117 -0.010 0.000 1.063 2 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 2 I CB 0.000 37.992 38.000 -0.013 0.000 1.214 3 V N 1.810 121.721 119.914 -0.005 0.000 2.444 3 V HA 0.918 5.036 4.120 -0.003 0.000 0.294 3 V C -0.501 175.593 176.094 0.000 0.000 1.022 3 V CA -0.181 62.117 62.300 -0.003 0.000 0.850 3 V CB 1.627 33.449 31.823 -0.001 0.000 0.992 3 V HN 0.797 nan 8.190 nan 0.000 0.426 4 T N 2.359 116.913 114.554 0.001 0.000 2.916 4 T HA 0.450 4.798 4.350 -0.003 0.000 0.298 4 T C 0.975 175.679 174.700 0.008 0.000 1.031 4 T CA 0.382 62.485 62.100 0.005 0.000 0.993 4 T CB 1.878 70.748 68.868 0.004 0.000 1.045 4 T HN 1.235 nan 8.240 nan 0.000 0.454 5 T N 0.876 115.436 114.554 0.010 0.000 3.163 5 T HA 0.109 4.457 4.350 -0.003 0.000 0.260 5 T C 1.039 175.748 174.700 0.015 0.000 1.156 5 T CA 0.745 62.852 62.100 0.011 0.000 1.072 5 T CB -0.801 68.074 68.868 0.012 0.000 0.937 5 T HN 0.780 nan 8.240 nan 0.000 0.528 6 T N -1.340 113.224 114.554 0.015 0.000 2.874 6 T HA 0.438 4.786 4.350 -0.003 0.000 0.281 6 T C 1.174 175.890 174.700 0.026 0.000 0.994 6 T CA -0.587 61.524 62.100 0.018 0.000 1.015 6 T CB 1.552 70.429 68.868 0.015 0.000 1.028 6 T HN -0.003 nan 8.240 nan 0.000 0.523 7 S N 0.720 116.440 115.700 0.032 0.000 2.489 7 S HA 0.327 4.795 4.470 -0.003 0.000 0.228 7 S C 0.980 175.616 174.600 0.060 0.000 0.995 7 S CA 0.380 58.610 58.200 0.051 0.000 0.934 7 S CB -0.371 62.858 63.200 0.048 0.000 0.771 7 S HN 1.108 nan 8.310 nan 0.000 0.522 8 G N 0.029 108.851 108.800 0.037 0.000 2.708 8 G HA2 0.648 4.606 3.960 -0.003 0.000 0.289 8 G HA3 0.648 4.606 3.960 -0.003 0.000 0.289 8 G C -1.539 173.366 174.900 0.008 0.000 1.416 8 G CA -0.809 44.307 45.100 0.026 0.000 0.829 8 G HN 0.183 nan 8.290 nan 0.000 0.480 9 I N 1.673 122.241 120.570 -0.004 0.000 2.388 9 I HA 0.188 4.356 4.170 -0.003 0.000 0.281 9 I C 0.430 176.544 176.117 -0.005 0.000 1.046 9 I CA -0.371 60.925 61.300 -0.008 0.000 1.187 9 I CB 1.365 39.353 38.000 -0.020 0.000 1.351 9 I HN 0.358 nan 8.210 nan 0.000 0.472 10 Q N 4.129 123.929 119.800 0.001 0.000 2.310 10 Q HA -0.011 4.327 4.340 -0.003 0.000 0.315 10 Q C 1.363 177.362 176.000 -0.001 0.000 1.081 10 Q CA 1.342 57.147 55.803 0.002 0.000 0.981 10 Q CB 0.453 29.193 28.738 0.004 0.000 1.184 10 Q HN 1.026 nan 8.270 nan 0.000 0.389 11 G N 2.593 111.393 108.800 0.000 0.000 2.245 11 G HA2 -0.319 3.639 3.960 -0.003 0.000 0.264 11 G HA3 -0.319 3.639 3.960 -0.003 0.000 0.264 11 G C 0.001 174.898 174.900 -0.005 0.000 0.985 11 G CA 0.665 45.764 45.100 -0.001 0.000 0.625 11 G HN 0.478 nan 8.290 nan 0.000 0.536 12 K N 0.463 120.858 120.400 -0.008 0.000 2.267 12 K HA 0.625 4.943 4.320 -0.003 0.000 0.246 12 K C -0.459 176.131 176.600 -0.018 0.000 0.954 12 K CA -0.637 55.641 56.287 -0.014 0.000 0.824 12 K CB 1.761 34.249 32.500 -0.020 0.000 1.167 12 K HN 0.274 nan 8.250 nan 0.000 0.431 13 E N 1.772 121.959 120.200 -0.022 0.000 2.166 13 E HA 0.286 4.634 4.350 -0.003 0.000 0.275 13 E C -0.679 175.891 176.600 -0.051 0.000 0.941 13 E CA -0.527 55.860 56.400 -0.022 0.000 0.784 13 E CB 1.534 31.228 29.700 -0.010 0.000 1.115 13 E HN 0.322 nan 8.360 nan 0.000 0.399 14 I N 4.124 124.649 120.570 -0.075 0.000 2.396 14 I HA 0.015 4.183 4.170 -0.003 0.000 0.289 14 I C 0.666 176.706 176.117 -0.127 0.000 1.056 14 I CA 0.135 61.329 61.300 -0.176 0.000 1.365 14 I CB 0.527 38.302 38.000 -0.375 0.000 1.407 14 I HN 0.598 nan 8.210 nan 0.000 0.509 15 I N 4.534 125.034 120.570 -0.117 0.000 2.494 15 I HA 0.053 4.221 4.170 -0.003 0.000 0.250 15 I C 0.924 177.016 176.117 -0.041 0.000 1.112 15 I CA 0.998 62.266 61.300 -0.054 0.000 1.438 15 I CB 0.122 38.098 38.000 -0.040 0.000 1.111 15 I HN 0.569 nan 8.210 nan 0.000 0.431 16 E N -0.747 119.390 120.200 -0.104 0.000 2.292 16 E HA 0.273 4.621 4.350 -0.003 0.000 0.272 16 E C -1.529 174.980 176.600 -0.151 0.000 0.881 16 E CA -0.698 55.676 56.400 -0.044 0.000 0.754 16 E CB 1.197 30.890 29.700 -0.012 0.000 1.201 16 E HN 0.009 nan 8.360 nan 0.000 0.425 17 Y N 4.685 124.984 120.300 -0.002 0.000 2.535 17 Y HA 0.242 4.793 4.550 0.000 0.000 0.349 17 Y C 0.930 176.829 175.900 -0.002 0.000 0.992 17 Y CA -0.203 57.895 58.100 -0.002 0.000 1.248 17 Y CB 0.350 38.809 38.460 -0.002 0.000 1.124 17 Y HN 0.566 nan 8.280 nan 0.000 0.520 18 I N 0.782 121.398 120.570 0.077 0.000 2.235 18 I HA -0.075 4.093 4.170 -0.003 0.000 0.241 18 I C 0.374 176.523 176.117 0.054 0.000 1.085 18 I CA 1.326 62.655 61.300 0.049 0.000 1.378 18 I CB 0.300 38.308 38.000 0.013 0.000 1.076 18 I HN 0.481 nan 8.210 nan 0.000 0.415 19 D N -1.515 118.917 120.400 0.053 0.000 2.694 19 D HA 0.365 5.003 4.640 -0.003 0.000 0.260 19 D C -1.178 175.148 176.300 0.043 0.000 1.250 19 D CA -0.564 53.462 54.000 0.043 0.000 0.763 19 D CB 1.425 42.240 40.800 0.025 0.000 1.311 19 D HN -0.127 nan 8.370 nan 0.000 0.420 20 I N 1.758 122.349 120.570 0.034 0.000 2.416 20 I HA 0.298 4.466 4.170 -0.003 0.000 0.288 20 I C 0.337 176.463 176.117 0.015 0.000 1.051 20 I CA -0.435 60.881 61.300 0.026 0.000 1.375 20 I CB 0.808 38.820 38.000 0.019 0.000 1.407 20 I HN 0.190 nan 8.210 nan 0.000 0.516 21 V N 3.974 123.894 119.914 0.011 0.000 2.881 21 V HA 0.659 4.777 4.120 -0.003 0.000 0.316 21 V C -0.439 175.654 176.094 -0.002 0.000 1.070 21 V CA -0.751 61.552 62.300 0.004 0.000 0.976 21 V CB 1.962 33.787 31.823 0.003 0.000 1.038 21 V HN 0.718 nan 8.190 nan 0.000 0.446 22 N N 0.651 119.349 118.700 -0.005 0.000 2.329 22 N HA 0.714 5.452 4.740 -0.003 0.000 0.282 22 N C -0.705 174.799 175.510 -0.010 0.000 1.198 22 N CA -0.223 52.821 53.050 -0.010 0.000 0.790 22 N CB 2.707 41.188 38.487 -0.011 0.000 1.579 22 N HN 1.188 nan 8.380 nan 0.000 0.475 23 G N 0.470 109.261 108.800 -0.015 0.000 2.620 23 G HA2 0.621 4.579 3.960 -0.003 0.000 0.301 23 G HA3 0.621 4.579 3.960 -0.003 0.000 0.301 23 G C -1.253 173.637 174.900 -0.016 0.000 1.347 23 G CA -0.280 44.813 45.100 -0.011 0.000 0.971 23 G HN 0.420 nan 8.290 nan 0.000 0.488 24 E N -0.780 119.414 120.200 -0.010 0.000 2.392 24 E HA 0.814 5.162 4.350 -0.003 0.000 0.269 24 E C -0.453 176.149 176.600 0.003 0.000 0.924 24 E CA -0.685 55.710 56.400 -0.009 0.000 0.784 24 E CB 2.515 32.209 29.700 -0.010 0.000 1.292 24 E HN 0.904 nan 8.360 nan 0.000 0.447 25 A N 1.487 124.313 122.820 0.011 0.000 2.517 25 A HA 0.671 4.989 4.320 -0.003 0.000 0.297 25 A C -1.166 176.431 177.584 0.022 0.000 1.050 25 A CA -0.630 51.419 52.037 0.021 0.000 0.694 25 A CB 0.799 19.820 19.000 0.035 0.000 1.277 25 A HN 0.450 nan 8.150 nan 0.000 0.400 29 A N 0.640 123.443 122.820 -0.029 0.000 1.948 29 A HA -0.110 4.208 4.320 -0.003 0.000 0.220 29 A C 2.109 179.686 177.584 -0.011 0.000 1.177 29 A CA 2.520 54.540 52.037 -0.029 0.000 0.636 29 A CB -0.507 18.480 19.000 -0.020 0.000 0.815 29 A HN 0.623 nan 8.150 nan 0.000 0.449 30 N N -0.113 118.589 118.700 0.003 0.000 2.106 30 N HA -0.089 4.649 4.740 -0.003 0.000 0.188 30 N C 1.528 177.063 175.510 0.040 0.000 1.029 30 N CA 1.495 54.557 53.050 0.020 0.000 0.848 30 N CB -0.238 38.261 38.487 0.020 0.000 1.007 30 N HN 0.378 nan 8.380 nan 0.000 0.423 31 I N 0.275 120.872 120.570 0.045 0.000 2.226 31 I HA -0.177 3.991 4.170 -0.003 0.000 0.245 31 I C 1.980 178.184 176.117 0.146 0.000 1.100 31 I CA 0.950 62.305 61.300 0.092 0.000 1.374 31 I CB -1.159 36.893 38.000 0.086 0.000 1.057 31 I HN -0.028 nan 8.210 nan 0.000 0.413 32 V N 0.733 120.667 119.914 0.033 0.000 2.358 32 V HA -0.235 3.883 4.120 -0.003 0.000 0.246 32 V C 2.720 178.874 176.094 0.100 0.000 1.047 32 V CA 1.602 63.888 62.300 -0.024 0.000 1.035 32 V CB -0.791 30.888 31.823 -0.240 0.000 0.658 32 V HN 0.364 nan 8.190 nan 0.000 0.452 33 R N 0.278 120.810 120.500 0.054 0.000 2.113 33 R HA -0.210 4.128 4.340 -0.003 0.000 0.231 33 R C 2.199 178.548 176.300 0.082 0.000 1.129 33 R CA 2.433 58.565 56.100 0.054 0.000 0.915 33 R CB -0.514 29.805 30.300 0.031 0.000 0.837 33 R HN 0.506 nan 8.270 nan 0.000 0.430 34 D N 0.145 120.595 120.400 0.084 0.000 2.123 34 D HA -0.160 4.478 4.640 -0.003 0.000 0.196 34 D C 1.986 178.345 176.300 0.099 0.000 0.992 34 D CA 1.359 55.406 54.000 0.079 0.000 0.833 34 D CB -0.062 40.779 40.800 0.067 0.000 0.954 34 D HN 0.316 nan 8.370 nan 0.000 0.455 35 L N -1.437 119.883 121.223 0.162 0.000 2.286 35 L HA 0.077 4.415 4.340 -0.003 0.000 0.203 35 L C 2.109 179.050 176.870 0.117 0.000 1.068 35 L CA 0.213 55.144 54.840 0.152 0.000 0.811 35 L CB -0.087 42.085 42.059 0.188 0.000 0.989 35 L HN -0.101 nan 8.230 nan 0.000 0.467 36 F N 0.308 120.264 119.950 0.010 0.000 2.188 36 F HA 0.092 4.617 4.527 -0.004 0.000 0.289 36 F C 2.483 178.229 175.800 -0.090 0.000 1.082 36 F CA 0.966 58.911 58.000 -0.092 0.000 1.282 36 F CB -0.537 38.390 39.000 -0.121 0.000 1.060 36 F HN -0.099 nan 8.300 nan 0.000 0.493 37 A N -0.373 122.540 122.820 0.155 0.000 2.235 37 A HA 0.008 4.326 4.320 -0.003 0.000 0.208 37 A C 2.064 179.673 177.584 0.041 0.000 1.172 37 A CA 1.079 53.157 52.037 0.067 0.000 0.786 37 A CB -0.995 18.035 19.000 0.050 0.000 0.804 37 A HN 0.367 nan 8.150 nan 0.000 0.479 38 S N -0.388 115.340 115.700 0.046 0.000 2.371 38 S HA -0.009 4.459 4.470 -0.003 0.000 0.224 38 S C 0.808 175.417 174.600 0.016 0.000 1.029 38 S CA 0.419 58.637 58.200 0.030 0.000 0.978 38 S CB -1.123 62.099 63.200 0.036 0.000 0.833 38 S HN 0.198 nan 8.310 nan 0.000 0.466 39 V N 3.275 123.192 119.914 0.005 0.000 2.780 39 V HA -0.102 4.016 4.120 -0.003 0.000 0.301 39 V C 1.563 177.655 176.094 -0.004 0.000 1.168 39 V CA 0.814 63.111 62.300 -0.005 0.000 1.305 39 V CB -0.176 31.620 31.823 -0.045 0.000 0.858 39 V HN 0.471 nan 8.190 nan 0.000 0.502 40 R N 2.116 122.616 120.500 0.001 0.000 2.164 40 R HA 0.105 4.443 4.340 -0.003 0.000 0.198 40 R C 1.023 177.321 176.300 -0.002 0.000 1.028 40 R CA 0.278 56.378 56.100 0.000 0.000 1.083 40 R CB 0.259 30.561 30.300 0.003 0.000 1.026 40 R HN 0.857 nan 8.270 nan 0.000 0.514 41 D N -0.435 119.965 120.400 -0.001 0.000 3.300 41 D HA 0.151 4.789 4.640 -0.003 0.000 0.214 41 D C -0.583 175.716 176.300 -0.003 0.000 1.227 41 D CA 0.255 54.255 54.000 -0.001 0.000 1.341 41 D CB 0.846 41.646 40.800 0.001 0.000 0.921 41 D HN -0.243 nan 8.370 nan 0.000 0.175 42 V N 1.756 121.672 119.914 0.003 0.000 2.443 42 V HA 0.438 4.556 4.120 -0.003 0.000 0.293 42 V C -0.539 175.567 176.094 0.020 0.000 1.021 42 V CA -0.695 61.608 62.300 0.006 0.000 0.848 42 V CB 1.801 33.627 31.823 0.005 0.000 0.998 42 V HN 0.200 nan 8.190 nan 0.000 0.424 43 V N 4.205 124.144 119.914 0.042 0.000 2.443 43 V HA 0.696 4.814 4.120 -0.003 0.000 0.293 43 V C 0.794 176.975 176.094 0.145 0.000 1.021 43 V CA -0.305 62.045 62.300 0.084 0.000 0.848 43 V CB 1.658 33.552 31.823 0.119 0.000 0.998 43 V HN 0.898 nan 8.190 nan 0.000 0.424 44 G N 2.761 111.606 108.800 0.075 0.000 2.621 44 G HA2 0.450 4.408 3.960 -0.003 0.000 0.271 44 G HA3 0.450 4.408 3.960 -0.003 0.000 0.271 44 G C 1.089 175.974 174.900 -0.025 0.000 1.236 44 G CA 0.177 45.315 45.100 0.063 0.000 0.958 44 G HN 0.919 nan 8.290 nan 0.000 0.512 45 G N -0.723 108.035 108.800 -0.069 0.000 2.403 45 G HA2 -0.133 3.825 3.960 -0.003 0.000 0.216 45 G HA3 -0.133 3.825 3.960 -0.003 0.000 0.216 45 G C 1.825 176.561 174.900 -0.274 0.000 1.154 45 G CA 0.467 45.409 45.100 -0.262 0.000 0.784 45 G HN 0.545 nan 8.290 nan 0.000 0.538 46 R N 0.358 120.768 120.500 -0.150 0.000 2.096 46 R HA 0.083 4.421 4.340 -0.003 0.000 0.235 46 R C 2.789 179.006 176.300 -0.140 0.000 1.127 46 R CA 1.337 57.363 56.100 -0.124 0.000 0.968 46 R CB -0.184 30.073 30.300 -0.072 0.000 0.861 46 R HN 0.349 nan 8.270 nan 0.000 0.440 47 A N 0.270 123.009 122.820 -0.135 0.000 2.095 47 A HA 0.213 4.531 4.320 -0.003 0.000 0.212 47 A C 1.127 178.621 177.584 -0.150 0.000 1.162 47 A CA 0.533 52.504 52.037 -0.110 0.000 0.753 47 A CB 0.101 19.065 19.000 -0.060 0.000 0.840 47 A HN 0.313 nan 8.150 nan 0.000 0.468 48 G N 0.017 108.649 108.800 -0.280 0.000 2.353 48 G HA2 0.393 4.351 3.960 -0.003 0.000 0.284 48 G HA3 0.393 4.351 3.960 -0.003 0.000 0.284 48 G C 0.869 175.498 174.900 -0.452 0.000 1.172 48 G CA 0.444 45.328 45.100 -0.361 0.000 0.854 48 G HN 0.415 nan 8.290 nan 0.000 0.485 49 S N 1.563 117.130 115.700 -0.222 0.000 2.481 49 S HA -0.188 4.280 4.470 -0.003 0.000 0.231 49 S C 1.852 176.345 174.600 -0.178 0.000 0.996 49 S CA 1.165 59.266 58.200 -0.165 0.000 0.942 49 S CB -0.649 62.512 63.200 -0.065 0.000 0.768 49 S HN 0.870 nan 8.310 nan 0.000 0.520 50 Y N 1.184 121.333 120.300 -0.252 0.000 2.384 50 Y HA 0.039 4.587 4.550 -0.004 0.000 0.289 50 Y C 2.259 177.970 175.900 -0.315 0.000 1.152 50 Y CA 1.130 58.952 58.100 -0.465 0.000 1.258 50 Y CB -0.432 37.381 38.460 -1.077 0.000 0.979 50 Y HN 0.143 nan 8.280 nan 0.000 0.549 51 E N 1.298 121.128 120.200 -0.617 0.000 2.046 51 E HA -0.170 4.178 4.350 -0.003 0.000 0.190 51 E C 2.420 178.944 176.600 -0.127 0.000 0.982 51 E CA 1.477 57.636 56.400 -0.402 0.000 0.800 51 E CB -0.226 29.167 29.700 -0.511 0.000 0.756 51 E HN 0.662 nan 8.360 nan 0.000 0.449 52 S N 0.799 116.429 115.700 -0.118 0.000 2.387 52 S HA -0.142 4.326 4.470 -0.003 0.000 0.230 52 S C 1.867 176.479 174.600 0.020 0.000 1.035 52 S CA 0.971 59.146 58.200 -0.042 0.000 1.014 52 S CB -0.147 63.028 63.200 -0.041 0.000 0.836 52 S HN 0.066 nan 8.310 nan 0.000 0.466 53 K N 0.706 121.139 120.400 0.055 0.000 2.044 53 K HA 0.200 4.518 4.320 -0.003 0.000 0.204 53 K C 2.163 178.871 176.600 0.179 0.000 1.049 53 K CA 0.764 57.126 56.287 0.125 0.000 0.945 53 K CB -0.822 31.787 32.500 0.182 0.000 0.724 53 K HN 0.366 nan 8.250 nan 0.000 0.440 54 L N 2.234 123.603 121.223 0.243 0.000 2.012 54 L HA -0.187 4.151 4.340 -0.003 0.000 0.210 54 L C 2.438 179.421 176.870 0.189 0.000 1.073 54 L CA 1.885 56.899 54.840 0.290 0.000 0.748 54 L CB -0.396 41.879 42.059 0.359 0.000 0.891 54 L HN 0.079 nan 8.230 nan 0.000 0.431 55 K N -0.687 119.785 120.400 0.118 0.000 2.057 55 K HA -0.259 4.059 4.320 -0.003 0.000 0.207 55 K C 2.144 178.790 176.600 0.077 0.000 1.049 55 K CA 1.760 58.099 56.287 0.086 0.000 0.931 55 K CB -0.219 32.305 32.500 0.040 0.000 0.714 55 K HN 0.509 nan 8.250 nan 0.000 0.440 56 E N 0.044 120.287 120.200 0.070 0.000 2.049 56 E HA -0.255 4.093 4.350 -0.003 0.000 0.198 56 E C 1.826 178.468 176.600 0.069 0.000 1.007 56 E CA 1.382 57.818 56.400 0.060 0.000 0.809 56 E CB -0.215 29.518 29.700 0.056 0.000 0.749 56 E HN 0.418 nan 8.360 nan 0.000 0.450 57 A N 1.421 124.296 122.820 0.092 0.000 1.883 57 A HA -0.243 4.075 4.320 -0.003 0.000 0.217 57 A C 2.258 179.894 177.584 0.086 0.000 1.186 57 A CA 1.878 53.970 52.037 0.091 0.000 0.624 57 A CB -0.696 18.374 19.000 0.116 0.000 0.822 57 A HN 0.272 nan 8.150 nan 0.000 0.444 58 R N -0.732 119.837 120.500 0.115 0.000 2.096 58 R HA -0.159 4.179 4.340 -0.003 0.000 0.235 58 R C 1.420 177.756 176.300 0.060 0.000 1.127 58 R CA 1.741 57.901 56.100 0.101 0.000 0.968 58 R CB -0.262 30.128 30.300 0.149 0.000 0.861 58 R HN 0.485 nan 8.270 nan 0.000 0.440 59 D N 0.211 120.645 120.400 0.056 0.000 2.144 59 D HA -0.108 4.530 4.640 -0.003 0.000 0.200 59 D C 1.855 178.172 176.300 0.029 0.000 0.978 59 D CA 1.011 55.034 54.000 0.037 0.000 0.833 59 D CB -0.087 40.733 40.800 0.034 0.000 0.961 59 D HN 0.281 nan 8.370 nan 0.000 0.470 60 I N 1.303 121.892 120.570 0.032 0.000 2.163 60 I HA -0.218 3.950 4.170 -0.003 0.000 0.243 60 I C 1.536 177.664 176.117 0.018 0.000 1.085 60 I CA 0.525 61.839 61.300 0.024 0.000 1.347 60 I CB -0.380 37.636 38.000 0.027 0.000 1.044 60 I HN -0.082 nan 8.210 nan 0.000 0.408 67 E N 2.261 122.461 120.200 -0.001 0.000 2.077 67 E HA -0.148 4.200 4.350 -0.003 0.000 0.193 67 E C 1.747 178.346 176.600 -0.001 0.000 0.989 67 E CA 1.422 57.821 56.400 -0.001 0.000 0.800 67 E CB -0.095 29.605 29.700 0.000 0.000 0.746 67 E HN 0.211 nan 8.360 nan 0.000 0.452 68 L N 0.138 121.360 121.223 -0.001 0.000 2.141 68 L HA 0.092 4.430 4.340 -0.003 0.000 0.209 68 L C 2.192 179.061 176.870 -0.001 0.000 1.094 68 L CA 2.069 56.908 54.840 -0.001 0.000 0.763 68 L CB -0.874 41.185 42.059 -0.001 0.000 0.908 68 L HN 0.233 nan 8.230 nan 0.000 0.437 69 A N -0.992 121.826 122.820 -0.003 0.000 1.968 69 A HA -0.166 4.152 4.320 -0.003 0.000 0.217 69 A C 2.400 179.980 177.584 -0.006 0.000 1.169 69 A CA 1.474 53.508 52.037 -0.004 0.000 0.638 69 A CB -0.431 18.565 19.000 -0.006 0.000 0.812 69 A HN 0.438 nan 8.150 nan 0.000 0.446 70 K N -0.456 119.941 120.400 -0.006 0.000 2.026 70 K HA -0.170 4.148 4.320 -0.003 0.000 0.208 70 K C 2.329 178.926 176.600 -0.005 0.000 1.048 70 K CA 1.499 57.782 56.287 -0.006 0.000 0.929 70 K CB -0.176 32.321 32.500 -0.005 0.000 0.713 70 K HN 0.516 nan 8.250 nan 0.000 0.439 71 Q N 0.512 120.310 119.800 -0.003 0.000 2.096 71 Q HA -0.240 4.098 4.340 -0.003 0.000 0.208 71 Q C 1.614 177.613 176.000 -0.002 0.000 0.993 71 Q CA 1.802 57.604 55.803 -0.002 0.000 0.862 71 Q CB -0.165 28.572 28.738 -0.001 0.000 0.915 71 Q HN 0.307 nan 8.270 nan 0.000 0.416 72 K N -0.832 119.567 120.400 -0.002 0.000 2.525 72 K HA 0.061 4.379 4.320 -0.003 0.000 0.192 72 K C 0.997 177.594 176.600 -0.005 0.000 1.029 72 K CA 0.471 56.757 56.287 -0.002 0.000 1.029 72 K CB 0.244 32.744 32.500 0.001 0.000 0.814 72 K HN 0.419 nan 8.250 nan 0.000 0.503 73 G N 0.959 109.755 108.800 -0.007 0.000 2.159 73 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.256 73 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.256 73 G C 0.267 175.157 174.900 -0.015 0.000 0.977 73 G CA 0.099 45.193 45.100 -0.010 0.000 0.652 73 G HN 0.487 nan 8.290 nan 0.000 0.531 74 A N 0.139 122.949 122.820 -0.017 0.000 2.366 74 A HA 0.593 4.911 4.320 -0.003 0.000 0.249 74 A C 1.029 178.597 177.584 -0.026 0.000 1.084 74 A CA 0.841 52.862 52.037 -0.027 0.000 0.794 74 A CB 0.250 19.235 19.000 -0.027 0.000 1.034 74 A HN 1.239 nan 8.150 nan 0.000 0.491 75 N N -0.764 117.915 118.700 -0.035 0.000 2.194 75 N HA 0.470 5.208 4.740 -0.003 0.000 0.231 75 N C -0.525 174.965 175.510 -0.034 0.000 1.247 75 N CA 0.494 53.526 53.050 -0.030 0.000 0.884 75 N CB 0.745 39.215 38.487 -0.029 0.000 1.146 75 N HN 0.835 nan 8.380 nan 0.000 0.516 76 A N 0.207 123.002 122.820 -0.041 0.000 2.574 76 A HA 0.719 5.037 4.320 -0.003 0.000 0.297 76 A C -1.638 175.925 177.584 -0.036 0.000 1.062 76 A CA -0.738 51.275 52.037 -0.041 0.000 0.686 76 A CB 1.100 20.066 19.000 -0.056 0.000 1.285 76 A HN 0.166 nan 8.150 nan 0.000 0.403 77 I N 2.217 122.773 120.570 -0.024 0.000 2.418 77 I HA 0.558 4.726 4.170 -0.003 0.000 0.287 77 I C -0.183 175.929 176.117 -0.008 0.000 1.008 77 I CA -1.012 60.280 61.300 -0.014 0.000 1.104 77 I CB 1.825 39.821 38.000 -0.007 0.000 1.264 77 I HN 0.599 nan 8.210 nan 0.000 0.438 78 V N 1.577 121.492 119.914 0.001 0.000 3.046 78 V HA 0.907 5.025 4.120 -0.003 0.000 0.316 78 V C 0.757 176.870 176.094 0.031 0.000 1.104 78 V CA -0.454 61.855 62.300 0.015 0.000 1.006 78 V CB 1.334 33.167 31.823 0.017 0.000 1.058 78 V HN 1.028 nan 8.190 nan 0.000 0.440 79 G N 0.997 109.816 108.800 0.032 0.000 2.323 79 G HA2 -0.126 3.832 3.960 -0.003 0.000 0.292 79 G HA3 -0.126 3.832 3.960 -0.003 0.000 0.292 79 G C -0.098 174.813 174.900 0.018 0.000 1.040 79 G CA 0.247 45.366 45.100 0.031 0.000 0.942 79 G HN 1.295 nan 8.290 nan 0.000 0.506 80 V N 0.020 119.940 119.914 0.011 0.000 2.614 80 V HA 0.509 4.627 4.120 -0.003 0.000 0.291 80 V C 0.424 176.515 176.094 -0.005 0.000 1.049 80 V CA 0.353 62.653 62.300 0.001 0.000 1.038 80 V CB 1.768 33.590 31.823 -0.001 0.000 0.980 80 V HN 0.555 nan 8.190 nan 0.000 0.481 81 D N 2.854 123.244 120.400 -0.018 0.000 2.780 81 D HA 0.568 5.206 4.640 -0.003 0.000 0.242 81 D C -1.195 175.067 176.300 -0.063 0.000 1.135 81 D CA -0.333 53.650 54.000 -0.030 0.000 0.859 81 D CB 2.159 42.943 40.800 -0.026 0.000 1.530 81 D HN 0.291 nan 8.370 nan 0.000 0.493 82 V N 3.161 123.024 119.914 -0.086 0.000 2.417 82 V HA 0.502 4.620 4.120 -0.003 0.000 0.291 82 V C -0.437 175.482 176.094 -0.291 0.000 1.024 82 V CA -0.637 61.551 62.300 -0.187 0.000 0.861 82 V CB 1.493 33.224 31.823 -0.153 0.000 0.985 82 V HN 0.620 nan 8.190 nan 0.000 0.436 83 D N 2.619 122.772 120.400 -0.412 0.000 2.527 83 D HA 0.608 5.246 4.640 -0.003 0.000 0.233 83 D C -1.566 174.377 176.300 -0.594 0.000 1.063 83 D CA -0.311 53.468 54.000 -0.368 0.000 0.880 83 D CB 1.851 42.555 40.800 -0.160 0.000 1.457 83 D HN 0.416 nan 8.370 nan 0.000 0.475 84 Y N 0.910 121.216 120.300 0.009 0.000 2.425 84 Y HA 0.528 5.076 4.550 -0.003 0.000 0.344 84 Y C -0.100 175.794 175.900 -0.012 0.000 0.969 84 Y CA -0.873 57.228 58.100 0.002 0.000 1.052 84 Y CB 2.064 40.531 38.460 0.012 0.000 1.215 84 Y HN 0.083 nan 8.280 nan 0.000 0.451 85 E N 2.024 122.290 120.200 0.109 0.000 2.292 85 E HA 0.318 4.666 4.350 -0.003 0.000 0.272 85 E C -1.319 175.291 176.600 0.017 0.000 0.881 85 E CA -0.878 55.550 56.400 0.047 0.000 0.754 85 E CB 3.024 32.734 29.700 0.016 0.000 1.201 85 E HN 0.363 nan 8.360 nan 0.000 0.425 86 V N 3.320 123.234 119.914 -0.001 0.000 2.397 86 V HA 0.014 4.132 4.120 -0.003 0.000 0.262 86 V C 1.177 177.260 176.094 -0.019 0.000 1.047 86 V CA 0.161 62.446 62.300 -0.025 0.000 1.003 86 V CB 0.584 32.390 31.823 -0.030 0.000 1.037 86 V HN 0.551 nan 8.190 nan 0.000 0.480 87 V N 4.964 124.864 119.914 -0.023 0.000 2.949 87 V HA 0.197 4.315 4.120 -0.003 0.000 0.245 87 V C 1.003 177.086 176.094 -0.018 0.000 1.086 87 V CA 1.017 63.306 62.300 -0.017 0.000 1.097 87 V CB 0.032 31.846 31.823 -0.016 0.000 0.762 87 V HN 0.806 nan 8.190 nan 0.000 0.470 88 R N -0.150 120.336 120.500 -0.024 0.000 2.836 88 R HA 0.261 4.599 4.340 -0.003 0.000 0.269 88 R C -1.190 175.094 176.300 -0.026 0.000 1.010 88 R CA -0.784 55.303 56.100 -0.022 0.000 0.930 88 R CB 1.433 31.721 30.300 -0.020 0.000 1.218 88 R HN 0.083 nan 8.270 nan 0.000 0.473 89 D N 1.288 121.676 120.400 -0.021 0.000 2.659 89 D HA 0.108 4.746 4.640 -0.003 0.000 0.275 89 D C 0.255 176.538 176.300 -0.028 0.000 1.407 89 D CA 2.578 56.565 54.000 -0.022 0.000 1.033 89 D CB -0.220 40.570 40.800 -0.016 0.000 1.139 89 D HN 0.780 nan 8.370 nan 0.000 0.565 95 A N 6.268 129.009 122.820 -0.131 0.000 2.318 95 A HA 0.936 5.254 4.320 -0.003 0.000 0.317 95 A C -0.502 177.008 177.584 -0.125 0.000 1.159 95 A CA -0.062 51.918 52.037 -0.096 0.000 0.799 95 A CB 1.765 20.723 19.000 -0.069 0.000 1.194 95 A HN 2.113 nan 8.150 nan 0.000 0.479 96 V N 1.165 121.029 119.914 -0.083 0.000 2.667 96 V HA 0.962 5.080 4.120 -0.003 0.000 0.308 96 V C -0.109 175.957 176.094 -0.046 0.000 1.048 96 V CA 0.011 62.267 62.300 -0.073 0.000 0.928 96 V CB 1.251 33.040 31.823 -0.057 0.000 1.004 96 V HN 1.445 nan 8.190 nan 0.000 0.444 97 S N 2.110 117.787 115.700 -0.039 0.000 2.618 97 S HA 1.057 5.525 4.470 -0.003 0.000 0.277 97 S C -0.175 174.418 174.600 -0.012 0.000 1.138 97 S CA -0.146 58.041 58.200 -0.022 0.000 0.844 97 S CB 1.676 64.863 63.200 -0.021 0.000 1.127 97 S HN 2.290 nan 8.310 nan 0.000 0.474 98 G N -0.179 108.621 108.800 -0.001 0.000 2.430 98 G HA2 0.523 4.481 3.960 -0.003 0.000 0.300 98 G HA3 0.523 4.481 3.960 -0.003 0.000 0.300 98 G C -1.679 173.234 174.900 0.022 0.000 1.330 98 G CA -0.615 44.491 45.100 0.009 0.000 0.813 98 G HN 0.840 nan 8.290 nan 0.000 0.487 99 T N 1.125 115.700 114.554 0.035 0.000 2.788 99 T HA 0.639 4.987 4.350 -0.003 0.000 0.296 99 T C 0.461 175.178 174.700 0.029 0.000 1.009 99 T CA 0.363 62.497 62.100 0.057 0.000 0.949 99 T CB 1.141 70.082 68.868 0.123 0.000 0.946 99 T HN 1.224 nan 8.240 nan 0.000 0.453 100 A N 3.608 126.440 122.820 0.019 0.000 2.491 100 A HA 0.569 4.887 4.320 -0.003 0.000 0.261 100 A C 0.028 177.596 177.584 -0.026 0.000 1.101 100 A CA -0.159 51.876 52.037 -0.004 0.000 0.772 100 A CB 0.087 19.087 19.000 0.001 0.000 1.043 100 A HN 0.690 nan 8.150 nan 0.000 0.501 101 V N 3.756 123.629 119.914 -0.068 0.000 2.971 101 V HA 0.467 4.585 4.120 -0.003 0.000 0.309 101 V C -0.217 175.802 176.094 -0.125 0.000 1.130 101 V CA -0.799 61.411 62.300 -0.149 0.000 0.964 101 V CB 2.344 34.025 31.823 -0.236 0.000 1.029 101 V HN 0.957 nan 8.190 nan 0.000 0.427 102 R N 3.794 124.207 120.500 -0.144 0.000 2.265 102 R HA 0.594 4.932 4.340 -0.003 0.000 0.328 102 R C -0.414 175.817 176.300 -0.115 0.000 0.969 102 R CA -0.321 55.718 56.100 -0.101 0.000 0.832 102 R CB 1.157 31.415 30.300 -0.069 0.000 1.139 102 R HN 0.749 nan 8.270 nan 0.000 0.457 103 I N 0.000 120.517 120.570 -0.088 0.000 2.984 103 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 103 I CA 0.000 61.254 61.300 -0.076 0.000 1.566 103 I CB 0.000 37.962 38.000 -0.063 0.000 1.214 103 I HN 0.000 nan 8.210 nan 0.000 0.494