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 1noh_1_D DATA FIRST_RESID 2 DATA SEQUENCE PLKPEEHEDI LNKLLDPELA QSERTEALQQ LRVNYGSFVS EYNDLTKSHE DATA SEQUENCE KLAAEKDDLI VSNSKLFRQI GLT 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 P HA 0.000 nan 4.420 nan 0.000 0.000 2 P C 0.000 177.326 177.300 0.044 0.000 0.000 2 P CA 0.000 63.060 63.100 -0.066 0.000 0.000 2 P CB 0.000 31.679 31.700 -0.035 0.000 0.000 3 L N 1.575 122.867 121.223 0.114 0.000 2.406 3 L HA 0.430 4.770 4.340 0.000 0.000 0.270 3 L C -0.703 176.242 176.870 0.125 0.000 0.982 3 L CA -0.707 54.211 54.840 0.131 0.000 0.843 3 L CB 1.845 44.019 42.059 0.191 0.000 1.225 3 L HN -0.045 nan 8.230 nan 0.000 0.412 4 K N 4.875 125.328 120.400 0.088 0.000 2.527 4 K HA -0.021 4.299 4.320 0.000 0.000 0.278 4 K C -1.769 174.890 176.600 0.099 0.000 0.981 4 K CA -1.058 55.275 56.287 0.076 0.000 1.009 4 K CB 0.426 32.959 32.500 0.055 0.000 0.895 4 K HN 0.325 nan 8.250 nan 0.000 0.493 5 P HA -0.243 nan 4.420 nan 0.000 0.216 5 P C 1.099 178.464 177.300 0.109 0.000 1.153 5 P CA 1.114 64.264 63.100 0.083 0.000 0.858 5 P CB 0.207 31.936 31.700 0.049 0.000 0.789 6 E N 0.183 120.429 120.200 0.076 0.000 2.097 6 E HA -0.248 4.102 4.350 0.000 0.000 0.196 6 E C 1.742 178.385 176.600 0.073 0.000 1.000 6 E CA 1.579 58.018 56.400 0.064 0.000 0.804 6 E CB -0.220 29.507 29.700 0.045 0.000 0.740 6 E HN 0.410 nan 8.360 nan 0.000 0.454 7 E N -0.763 119.489 120.200 0.087 0.000 2.072 7 E HA -0.169 4.181 4.350 0.000 0.000 0.190 7 E C 2.273 178.938 176.600 0.108 0.000 0.982 7 E CA 0.822 57.273 56.400 0.085 0.000 0.803 7 E CB -0.409 29.342 29.700 0.085 0.000 0.755 7 E HN 0.368 nan 8.360 nan 0.000 0.453 8 H N 1.088 120.182 119.070 0.040 0.000 2.457 8 H HA -0.065 4.491 4.556 0.000 0.000 0.294 8 H C 1.794 177.135 175.328 0.022 0.000 1.064 8 H CA 1.402 57.473 56.048 0.038 0.000 1.330 8 H CB 0.447 30.242 29.762 0.054 0.000 1.395 8 H HN 0.077 nan 8.280 nan 0.000 0.541 9 E N 0.603 120.894 120.200 0.151 0.000 2.150 9 E HA -0.100 4.250 4.350 0.000 0.000 0.193 9 E C 1.719 178.320 176.600 0.003 0.000 0.985 9 E CA 1.198 57.646 56.400 0.080 0.000 0.814 9 E CB 0.018 29.770 29.700 0.088 0.000 0.752 9 E HN 0.499 nan 8.360 nan 0.000 0.466 10 D N -0.089 120.313 120.400 0.003 0.000 2.103 10 D HA -0.102 4.538 4.640 0.000 0.000 0.199 10 D C 2.067 178.342 176.300 -0.042 0.000 0.978 10 D CA 0.838 54.831 54.000 -0.011 0.000 0.829 10 D CB -0.194 40.606 40.800 0.002 0.000 0.981 10 D HN 0.284 nan 8.370 nan 0.000 0.464 11 I N 1.064 121.593 120.570 -0.069 0.000 2.194 11 I HA -0.283 3.888 4.170 0.000 0.000 0.246 11 I C 2.489 178.529 176.117 -0.129 0.000 1.093 11 I CA 0.886 62.124 61.300 -0.103 0.000 1.355 11 I CB -0.237 37.676 38.000 -0.146 0.000 1.046 11 I HN -0.012 nan 8.210 nan 0.000 0.413 12 L N 0.186 121.304 121.223 -0.175 0.000 1.994 12 L HA -0.236 4.104 4.340 0.000 0.000 0.208 12 L C 2.347 179.172 176.870 -0.075 0.000 1.071 12 L CA 1.409 56.165 54.840 -0.141 0.000 0.745 12 L CB -0.832 41.150 42.059 -0.128 0.000 0.892 12 L HN 0.330 nan 8.230 nan 0.000 0.431 13 N N 0.282 118.951 118.700 -0.052 0.000 2.205 13 N HA -0.219 4.521 4.740 0.000 0.000 0.186 13 N C 1.803 177.295 175.510 -0.030 0.000 1.015 13 N CA 1.210 54.241 53.050 -0.031 0.000 0.862 13 N CB -0.086 38.389 38.487 -0.018 0.000 0.986 13 N HN 0.370 nan 8.380 nan 0.000 0.429 14 K N 1.079 121.457 120.400 -0.036 0.000 2.103 14 K HA 0.021 4.341 4.320 0.000 0.000 0.204 14 K C 1.880 178.461 176.600 -0.032 0.000 1.052 14 K CA 0.539 56.808 56.287 -0.030 0.000 0.945 14 K CB 0.020 32.502 32.500 -0.031 0.000 0.722 14 K HN 0.081 nan 8.250 nan 0.000 0.443 15 L N 1.071 122.268 121.223 -0.043 0.000 2.465 15 L HA -0.072 4.268 4.340 0.000 0.000 0.224 15 L C 2.021 178.870 176.870 -0.035 0.000 1.145 15 L CA -0.053 54.762 54.840 -0.042 0.000 0.834 15 L CB -0.100 41.925 42.059 -0.057 0.000 0.944 15 L HN 0.199 nan 8.230 nan 0.000 0.451 16 L N -0.510 120.694 121.223 -0.032 0.000 2.376 16 L HA 0.002 4.342 4.340 0.000 0.000 0.219 16 L C 0.860 177.718 176.870 -0.020 0.000 1.133 16 L CA 1.147 55.972 54.840 -0.026 0.000 0.816 16 L CB -0.260 41.786 42.059 -0.023 0.000 0.933 16 L HN 0.097 nan 8.230 nan 0.000 0.449 17 D N -0.850 119.539 120.400 -0.019 0.000 2.316 17 D HA 0.140 4.780 4.640 0.000 0.000 0.245 17 D C -1.746 174.545 176.300 -0.015 0.000 1.171 17 D CA -1.937 52.054 54.000 -0.015 0.000 0.856 17 D CB 1.814 42.606 40.800 -0.014 0.000 1.090 17 D HN 0.034 nan 8.370 nan 0.000 0.476 18 P HA -0.036 nan 4.420 nan 0.000 0.221 18 P C 0.468 177.762 177.300 -0.011 0.000 1.150 18 P CA 0.780 63.873 63.100 -0.013 0.000 0.800 18 P CB 0.325 32.018 31.700 -0.012 0.000 0.787 19 E N -0.692 119.502 120.200 -0.010 0.000 2.511 19 E HA -0.003 4.347 4.350 0.000 0.000 0.196 19 E C 0.445 177.040 176.600 -0.009 0.000 1.066 19 E CA -0.289 56.106 56.400 -0.009 0.000 0.871 19 E CB -0.347 29.349 29.700 -0.008 0.000 0.863 19 E HN 0.192 nan 8.360 nan 0.000 0.520 20 L N 1.416 122.633 121.223 -0.011 0.000 2.455 20 L HA 0.136 4.476 4.340 0.000 0.000 0.272 20 L C 0.109 176.973 176.870 -0.010 0.000 1.174 20 L CA -0.108 54.725 54.840 -0.011 0.000 0.869 20 L CB 0.451 42.501 42.059 -0.014 0.000 1.130 20 L HN -0.067 nan 8.230 nan 0.000 0.474 21 A N 4.020 126.835 122.820 -0.009 0.000 2.587 21 A HA -0.027 4.293 4.320 0.000 0.000 0.233 21 A C 0.992 178.571 177.584 -0.008 0.000 1.049 21 A CA 0.545 52.577 52.037 -0.007 0.000 0.754 21 A CB 0.056 19.052 19.000 -0.006 0.000 0.977 21 A HN 0.944 nan 8.150 nan 0.000 0.509 22 Q N 2.005 121.800 119.800 -0.008 0.000 2.167 22 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 22 Q C 2.225 178.221 176.000 -0.007 0.000 0.970 22 Q CA 2.235 58.033 55.803 -0.008 0.000 0.855 22 Q CB -0.283 28.451 28.738 -0.007 0.000 0.911 22 Q HN 0.948 nan 8.270 nan 0.000 0.438 23 S N -0.360 115.336 115.700 -0.006 0.000 2.370 23 S HA -0.193 4.277 4.470 0.000 0.000 0.226 23 S C 1.746 176.343 174.600 -0.005 0.000 1.033 23 S CA 1.567 59.764 58.200 -0.004 0.000 1.011 23 S CB -0.232 62.966 63.200 -0.003 0.000 0.852 23 S HN 0.545 nan 8.310 nan 0.000 0.457 24 E N 0.152 120.348 120.200 -0.007 0.000 2.230 24 E HA -0.034 4.316 4.350 0.000 0.000 0.192 24 E C 2.338 178.931 176.600 -0.011 0.000 0.987 24 E CA 0.513 56.908 56.400 -0.008 0.000 0.841 24 E CB -0.046 29.649 29.700 -0.008 0.000 0.783 24 E HN 0.619 nan 8.360 nan 0.000 0.481 25 R N 0.269 120.761 120.500 -0.013 0.000 2.193 25 R HA 0.001 4.341 4.340 0.000 0.000 0.213 25 R C 1.542 177.832 176.300 -0.016 0.000 1.055 25 R CA 1.268 57.358 56.100 -0.017 0.000 0.995 25 R CB -0.015 30.275 30.300 -0.018 0.000 0.893 25 R HN -0.078 nan 8.270 nan 0.000 0.459 26 T N 0.854 115.401 114.554 -0.012 0.000 2.978 26 T HA -0.074 4.276 4.350 0.000 0.000 0.262 26 T C 1.401 176.097 174.700 -0.006 0.000 1.063 26 T CA 1.147 63.241 62.100 -0.009 0.000 1.140 26 T CB 0.078 68.942 68.868 -0.006 0.000 0.886 26 T HN 0.440 nan 8.240 nan 0.000 0.470 27 E N 1.161 121.358 120.200 -0.006 0.000 2.047 27 E HA -0.107 4.243 4.350 0.000 0.000 0.191 27 E C 2.378 178.976 176.600 -0.004 0.000 0.987 27 E CA 1.083 57.482 56.400 -0.002 0.000 0.799 27 E CB -0.182 29.517 29.700 -0.002 0.000 0.752 27 E HN 0.428 nan 8.360 nan 0.000 0.449 28 A N 1.005 123.819 122.820 -0.011 0.000 1.877 28 A HA -0.158 4.162 4.320 0.000 0.000 0.216 28 A C 2.127 179.699 177.584 -0.020 0.000 1.186 28 A CA 1.165 53.191 52.037 -0.019 0.000 0.620 28 A CB -0.717 18.265 19.000 -0.030 0.000 0.822 28 A HN 0.345 nan 8.150 nan 0.000 0.443 29 L N -0.420 120.790 121.223 -0.022 0.000 2.187 29 L HA -0.190 4.150 4.340 0.000 0.000 0.213 29 L C 2.572 179.439 176.870 -0.005 0.000 1.100 29 L CA 1.635 56.462 54.840 -0.022 0.000 0.765 29 L CB -0.709 41.337 42.059 -0.023 0.000 0.904 29 L HN 0.391 nan 8.230 nan 0.000 0.437 30 Q N -0.495 119.307 119.800 0.003 0.000 1.965 30 Q HA -0.206 4.134 4.340 0.000 0.000 0.200 30 Q C 2.158 178.175 176.000 0.029 0.000 0.981 30 Q CA 1.700 57.513 55.803 0.015 0.000 0.834 30 Q CB -0.314 28.433 28.738 0.014 0.000 0.900 30 Q HN 0.578 nan 8.270 nan 0.000 0.426 31 Q N 0.182 119.998 119.800 0.026 0.000 2.065 31 Q HA -0.234 4.106 4.340 0.000 0.000 0.213 31 Q C 2.334 178.375 176.000 0.067 0.000 1.012 31 Q CA 1.922 57.751 55.803 0.042 0.000 0.876 31 Q CB -0.509 28.247 28.738 0.030 0.000 0.954 31 Q HN 0.332 nan 8.270 nan 0.000 0.413 32 L N 0.038 121.289 121.223 0.048 0.000 1.990 32 L HA -0.277 4.063 4.340 0.000 0.000 0.213 32 L C 2.762 179.700 176.870 0.115 0.000 1.072 32 L CA 1.821 56.707 54.840 0.076 0.000 0.755 32 L CB -0.546 41.515 42.059 0.004 0.000 0.889 32 L HN 0.255 nan 8.230 nan 0.000 0.432 33 R N 0.033 120.577 120.500 0.073 0.000 2.082 33 R HA -0.173 4.167 4.340 0.000 0.000 0.234 33 R C 2.208 178.581 176.300 0.122 0.000 1.136 33 R CA 2.124 58.278 56.100 0.090 0.000 0.935 33 R CB -0.423 29.907 30.300 0.051 0.000 0.842 33 R HN 0.126 nan 8.270 nan 0.000 0.430 34 V N 2.078 122.048 119.914 0.093 0.000 2.231 34 V HA -0.345 3.775 4.120 0.000 0.000 0.248 34 V C 2.399 178.562 176.094 0.116 0.000 1.054 34 V CA 2.315 64.668 62.300 0.088 0.000 1.015 34 V CB -1.065 30.798 31.823 0.066 0.000 0.638 34 V HN 0.568 nan 8.190 nan 0.000 0.444 35 N N -0.462 118.321 118.700 0.138 0.000 2.007 35 N HA -0.287 4.453 4.740 0.000 0.000 0.197 35 N C 2.040 177.681 175.510 0.219 0.000 1.050 35 N CA 2.436 55.591 53.050 0.175 0.000 0.856 35 N CB -0.401 38.208 38.487 0.202 0.000 1.050 35 N HN 0.507 nan 8.380 nan 0.000 0.423 36 Y N 1.435 121.798 120.300 0.104 0.000 2.181 36 Y HA -0.205 4.346 4.550 0.000 0.000 0.284 36 Y C 2.401 178.356 175.900 0.092 0.000 1.179 36 Y CA 1.977 60.116 58.100 0.064 0.000 1.179 36 Y CB -0.896 37.568 38.460 0.007 0.000 0.973 36 Y HN 0.197 nan 8.280 nan 0.000 0.519 37 G N -1.604 107.286 108.800 0.149 0.000 2.453 37 G HA2 -0.334 3.626 3.960 0.000 0.000 0.215 37 G HA3 -0.334 3.626 3.960 0.000 0.000 0.215 37 G C 1.965 176.893 174.900 0.047 0.000 1.201 37 G CA 1.119 46.267 45.100 0.080 0.000 0.784 37 G HN 0.450 nan 8.290 nan 0.000 0.545 38 S N -0.214 115.529 115.700 0.072 0.000 2.359 38 S HA -0.179 4.291 4.470 0.000 0.000 0.222 38 S C 2.097 176.740 174.600 0.072 0.000 1.038 38 S CA 1.663 59.898 58.200 0.058 0.000 1.051 38 S CB -0.526 62.706 63.200 0.054 0.000 0.944 38 S HN 0.280 nan 8.310 nan 0.000 0.433 39 F N 2.260 122.160 119.950 -0.084 0.000 2.085 39 F HA -0.169 4.358 4.527 0.000 0.000 0.299 39 F C 2.218 177.933 175.800 -0.141 0.000 1.096 39 F CA 1.787 59.714 58.000 -0.122 0.000 1.227 39 F CB -0.893 37.988 39.000 -0.200 0.000 0.983 39 F HN 0.096 nan 8.300 nan 0.000 0.482 40 V N -1.213 118.738 119.914 0.062 0.000 2.407 40 V HA -0.289 3.831 4.120 0.000 0.000 0.248 40 V C 2.565 178.723 176.094 0.107 0.000 1.055 40 V CA 1.804 64.112 62.300 0.014 0.000 1.049 40 V CB -1.132 30.614 31.823 -0.129 0.000 0.662 40 V HN 0.467 nan 8.190 nan 0.000 0.455 41 S N -0.080 115.659 115.700 0.066 0.000 2.349 41 S HA -0.252 4.218 4.470 0.000 0.000 0.216 41 S C 2.005 176.632 174.600 0.044 0.000 1.033 41 S CA 1.999 60.227 58.200 0.048 0.000 1.021 41 S CB -0.275 62.941 63.200 0.027 0.000 0.968 41 S HN 0.627 nan 8.310 nan 0.000 0.426 42 E N -0.229 119.982 120.200 0.018 0.000 2.114 42 E HA -0.198 4.152 4.350 0.000 0.000 0.199 42 E C 1.761 178.365 176.600 0.007 0.000 1.008 42 E CA 1.786 58.171 56.400 -0.025 0.000 0.810 42 E CB -0.472 29.164 29.700 -0.107 0.000 0.739 42 E HN 0.716 nan 8.360 nan 0.000 0.456 43 Y N 1.203 121.482 120.300 -0.034 0.000 2.128 43 Y HA -0.241 4.309 4.550 0.000 0.000 0.284 43 Y C 1.694 177.591 175.900 -0.005 0.000 1.154 43 Y CA 2.086 60.188 58.100 0.003 0.000 1.149 43 Y CB -0.394 38.117 38.460 0.085 0.000 0.976 43 Y HN 0.083 nan 8.280 nan 0.000 0.505 44 N N -0.292 118.437 118.700 0.048 0.000 2.166 44 N HA -0.193 4.547 4.740 0.000 0.000 0.186 44 N C 1.169 176.626 175.510 -0.089 0.000 1.019 44 N CA 1.092 54.122 53.050 -0.033 0.000 0.856 44 N CB -0.141 38.370 38.487 0.040 0.000 0.993 44 N HN 0.378 nan 8.380 nan 0.000 0.426 45 D N 1.109 121.472 120.400 -0.062 0.000 2.077 45 D HA -0.133 4.507 4.640 0.000 0.000 0.193 45 D C 1.947 178.192 176.300 -0.091 0.000 0.989 45 D CA 0.585 54.548 54.000 -0.060 0.000 0.831 45 D CB -0.657 40.117 40.800 -0.042 0.000 0.979 45 D HN 0.062 nan 8.370 nan 0.000 0.449 46 L N 0.814 121.963 121.223 -0.123 0.000 2.089 46 L HA -0.200 4.140 4.340 0.000 0.000 0.213 46 L C 2.104 178.883 176.870 -0.153 0.000 1.079 46 L CA 1.790 56.553 54.840 -0.129 0.000 0.758 46 L CB -0.871 41.094 42.059 -0.156 0.000 0.891 46 L HN 0.004 nan 8.230 nan 0.000 0.433 47 T N -1.002 113.383 114.554 -0.282 0.000 2.867 47 T HA -0.175 4.175 4.350 0.000 0.000 0.268 47 T C 1.879 176.521 174.700 -0.096 0.000 1.057 47 T CA 1.464 63.403 62.100 -0.269 0.000 1.136 47 T CB -0.050 68.588 68.868 -0.382 0.000 0.874 47 T HN 0.347 nan 8.240 nan 0.000 0.466 48 K N 1.085 121.442 120.400 -0.072 0.000 1.980 48 K HA -0.093 4.227 4.320 0.000 0.000 0.208 48 K C 2.700 179.300 176.600 -0.002 0.000 1.043 48 K CA 1.521 57.791 56.287 -0.028 0.000 0.938 48 K CB -0.234 32.249 32.500 -0.029 0.000 0.724 48 K HN 0.368 nan 8.250 nan 0.000 0.438 49 S N 0.571 116.266 115.700 -0.008 0.000 2.402 49 S HA -0.259 4.211 4.470 0.000 0.000 0.233 49 S C 2.095 176.702 174.600 0.012 0.000 1.030 49 S CA 1.387 59.584 58.200 -0.005 0.000 1.003 49 S CB -0.768 62.423 63.200 -0.016 0.000 0.813 49 S HN 0.433 nan 8.310 nan 0.000 0.477 50 H N 1.923 120.952 119.070 -0.067 0.000 2.293 50 H HA -0.032 4.524 4.556 0.000 0.000 0.300 50 H C 1.998 177.298 175.328 -0.047 0.000 1.082 50 H CA 2.169 58.181 56.048 -0.060 0.000 1.308 50 H CB -0.464 29.250 29.762 -0.079 0.000 1.375 50 H HN 0.646 nan 8.280 nan 0.000 0.495 51 E N 0.586 120.894 120.200 0.179 0.000 2.097 51 E HA -0.198 4.152 4.350 0.000 0.000 0.196 51 E C 2.395 179.008 176.600 0.021 0.000 1.000 51 E CA 1.176 57.642 56.400 0.109 0.000 0.804 51 E CB 0.049 29.784 29.700 0.058 0.000 0.740 51 E HN 0.410 nan 8.360 nan 0.000 0.454 52 K N 1.192 121.592 120.400 0.000 0.000 1.973 52 K HA -0.163 4.157 4.320 0.000 0.000 0.212 52 K C 2.231 178.803 176.600 -0.048 0.000 1.047 52 K CA 1.084 57.359 56.287 -0.020 0.000 0.937 52 K CB -0.236 32.252 32.500 -0.020 0.000 0.721 52 K HN 0.054 nan 8.250 nan 0.000 0.440 53 L N 0.722 121.898 121.223 -0.078 0.000 2.010 53 L HA -0.282 4.058 4.340 0.000 0.000 0.219 53 L C 2.626 179.422 176.870 -0.123 0.000 1.077 53 L CA 1.739 56.513 54.840 -0.111 0.000 0.773 53 L CB -0.729 41.231 42.059 -0.164 0.000 0.892 53 L HN 0.473 nan 8.230 nan 0.000 0.436 54 A N -0.739 121.982 122.820 -0.165 0.000 2.024 54 A HA -0.162 4.159 4.320 0.000 0.000 0.220 54 A C 2.389 179.939 177.584 -0.057 0.000 1.164 54 A CA 1.777 53.738 52.037 -0.126 0.000 0.643 54 A CB -0.497 18.442 19.000 -0.101 0.000 0.806 54 A HN 0.519 nan 8.150 nan 0.000 0.451 55 A N -0.064 122.731 122.820 -0.041 0.000 1.874 55 A HA -0.045 4.275 4.320 0.000 0.000 0.214 55 A C 1.852 179.420 177.584 -0.026 0.000 1.189 55 A CA 1.256 53.279 52.037 -0.023 0.000 0.615 55 A CB -0.421 18.571 19.000 -0.014 0.000 0.830 55 A HN 0.587 nan 8.150 nan 0.000 0.443 56 E N 0.029 120.210 120.200 -0.032 0.000 2.153 56 E HA -0.197 4.154 4.350 0.000 0.000 0.194 56 E C 1.967 178.549 176.600 -0.030 0.000 0.988 56 E CA 1.193 57.576 56.400 -0.028 0.000 0.811 56 E CB -0.156 29.526 29.700 -0.031 0.000 0.746 56 E HN 0.641 nan 8.360 nan 0.000 0.466 57 K N 1.295 121.671 120.400 -0.041 0.000 2.057 57 K HA -0.244 4.076 4.320 0.000 0.000 0.207 57 K C 1.727 178.311 176.600 -0.028 0.000 1.049 57 K CA 1.877 58.140 56.287 -0.039 0.000 0.931 57 K CB -0.042 32.427 32.500 -0.052 0.000 0.714 57 K HN -0.024 nan 8.250 nan 0.000 0.440 58 D N 0.802 121.188 120.400 -0.024 0.000 2.097 58 D HA -0.174 4.466 4.640 0.000 0.000 0.195 58 D C 1.540 177.833 176.300 -0.011 0.000 0.989 58 D CA 1.528 55.519 54.000 -0.016 0.000 0.827 58 D CB -0.042 40.751 40.800 -0.011 0.000 0.966 58 D HN 0.203 nan 8.370 nan 0.000 0.456 59 D N -0.175 120.218 120.400 -0.011 0.000 2.092 59 D HA -0.149 4.491 4.640 0.000 0.000 0.193 59 D C 2.363 178.659 176.300 -0.006 0.000 0.994 59 D CA 0.705 54.701 54.000 -0.007 0.000 0.828 59 D CB -0.361 40.434 40.800 -0.008 0.000 0.963 59 D HN 0.305 nan 8.370 nan 0.000 0.450 60 L N 0.535 121.752 121.223 -0.010 0.000 2.042 60 L HA -0.166 4.174 4.340 0.000 0.000 0.210 60 L C 2.650 179.515 176.870 -0.008 0.000 1.076 60 L CA 0.727 55.562 54.840 -0.009 0.000 0.749 60 L CB -0.304 41.747 42.059 -0.015 0.000 0.893 60 L HN 0.033 nan 8.230 nan 0.000 0.432 61 I N -0.977 119.586 120.570 -0.013 0.000 2.113 61 I HA -0.281 3.889 4.170 0.000 0.000 0.238 61 I C 2.484 178.598 176.117 -0.006 0.000 1.070 61 I CA 1.230 62.521 61.300 -0.014 0.000 1.332 61 I CB -0.214 37.775 38.000 -0.019 0.000 1.044 61 I HN -0.021 nan 8.210 nan 0.000 0.402 62 V N -0.102 119.811 119.914 -0.002 0.000 2.252 62 V HA -0.366 3.754 4.120 0.000 0.000 0.249 62 V C 2.572 178.675 176.094 0.014 0.000 1.056 62 V CA 2.369 64.672 62.300 0.005 0.000 1.022 62 V CB -0.722 31.103 31.823 0.004 0.000 0.641 62 V HN 0.418 nan 8.190 nan 0.000 0.445 63 S N -0.226 115.481 115.700 0.012 0.000 2.370 63 S HA -0.267 4.203 4.470 0.000 0.000 0.226 63 S C 2.090 176.708 174.600 0.031 0.000 1.033 63 S CA 1.914 60.125 58.200 0.018 0.000 1.011 63 S CB -0.647 62.560 63.200 0.012 0.000 0.852 63 S HN 0.725 nan 8.310 nan 0.000 0.457 64 N N 0.514 119.229 118.700 0.026 0.000 2.104 64 N HA -0.096 4.644 4.740 0.000 0.000 0.190 64 N C 1.695 177.246 175.510 0.068 0.000 1.024 64 N CA 1.760 54.833 53.050 0.038 0.000 0.853 64 N CB -0.361 38.132 38.487 0.010 0.000 1.008 64 N HN 0.339 nan 8.380 nan 0.000 0.424 65 S N 0.761 116.488 115.700 0.046 0.000 2.368 65 S HA -0.078 4.392 4.470 0.000 0.000 0.224 65 S C 1.858 176.531 174.600 0.123 0.000 1.029 65 S CA 0.824 59.066 58.200 0.071 0.000 0.988 65 S CB -0.125 63.094 63.200 0.031 0.000 0.838 65 S HN 0.408 nan 8.310 nan 0.000 0.462 66 K N 0.787 121.234 120.400 0.078 0.000 1.985 66 K HA -0.050 4.270 4.320 0.000 0.000 0.210 66 K C 1.982 178.627 176.600 0.075 0.000 1.047 66 K CA 0.967 57.294 56.287 0.066 0.000 0.932 66 K CB -0.270 32.253 32.500 0.038 0.000 0.716 66 K HN 0.147 nan 8.250 nan 0.000 0.439 67 L N 0.918 122.185 121.223 0.073 0.000 2.051 67 L HA -0.229 4.111 4.340 0.000 0.000 0.214 67 L C 2.246 179.170 176.870 0.090 0.000 1.076 67 L CA 1.628 56.507 54.840 0.066 0.000 0.758 67 L CB -1.216 40.883 42.059 0.066 0.000 0.890 67 L HN 0.231 nan 8.230 nan 0.000 0.433 68 F N 0.650 120.598 119.950 -0.004 0.000 2.051 68 F HA -0.243 4.284 4.527 0.000 0.000 0.296 68 F C 2.878 178.676 175.800 -0.003 0.000 1.122 68 F CA 1.939 59.937 58.000 -0.003 0.000 1.201 68 F CB -0.386 38.612 39.000 -0.003 0.000 0.978 68 F HN -0.021 nan 8.300 nan 0.000 0.472 69 R N 0.063 120.635 120.500 0.121 0.000 2.103 69 R HA -0.283 4.057 4.340 0.000 0.000 0.242 69 R C 2.444 178.695 176.300 -0.081 0.000 1.142 69 R CA 2.171 58.277 56.100 0.010 0.000 0.960 69 R CB -0.529 29.819 30.300 0.080 0.000 0.858 69 R HN 0.528 nan 8.270 nan 0.000 0.439 70 Q N 0.227 119.997 119.800 -0.050 0.000 2.079 70 Q HA -0.132 4.208 4.340 0.000 0.000 0.200 70 Q C 2.058 178.000 176.000 -0.097 0.000 0.974 70 Q CA 1.633 57.403 55.803 -0.056 0.000 0.840 70 Q CB -0.049 28.673 28.738 -0.027 0.000 0.898 70 Q HN 0.432 nan 8.270 nan 0.000 0.430 71 I N 0.234 120.722 120.570 -0.137 0.000 2.264 71 I HA -0.230 3.940 4.170 0.000 0.000 0.248 71 I C 2.176 178.174 176.117 -0.198 0.000 1.111 71 I CA 1.189 62.394 61.300 -0.159 0.000 1.382 71 I CB -0.457 37.431 38.000 -0.186 0.000 1.060 71 I HN 0.378 nan 8.210 nan 0.000 0.418 72 G N 0.433 109.063 108.800 -0.284 0.000 2.484 72 G HA2 -0.099 3.861 3.960 0.000 0.000 0.218 72 G HA3 -0.099 3.861 3.960 0.000 0.000 0.218 72 G C 1.649 176.468 174.900 -0.135 0.000 1.130 72 G CA 0.226 45.178 45.100 -0.247 0.000 0.784 72 G HN 0.273 nan 8.290 nan 0.000 0.543 73 L N 0.400 121.560 121.223 -0.104 0.000 2.162 73 L HA 0.080 4.420 4.340 0.000 0.000 0.205 73 L C 1.657 178.494 176.870 -0.055 0.000 1.086 73 L CA 0.515 55.316 54.840 -0.064 0.000 0.778 73 L CB -0.606 41.424 42.059 -0.047 0.000 0.928 73 L HN 0.096 nan 8.230 nan 0.000 0.446 74 T N 0.000 114.518 114.554 -0.060 0.000 3.816 74 T HA 0.000 4.350 4.350 0.000 0.000 0.228 74 T CA 0.000 62.071 62.100 -0.048 0.000 1.349 74 T CB 0.000 68.842 68.868 -0.043 0.000 0.612 74 T HN 0.000 nan 8.240 nan 0.000 0.658