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_A 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 0.000 177.289 177.300 -0.018 0.000 0.000 2 P CA 0.000 62.998 63.100 -0.170 0.000 0.000 2 P CB 0.000 31.627 31.700 -0.122 0.000 0.000 3 L N 2.600 123.868 121.223 0.075 0.000 2.584 3 L HA 0.048 4.388 4.340 -0.000 0.000 0.272 3 L C 0.424 177.360 176.870 0.109 0.000 1.195 3 L CA 0.295 55.200 54.840 0.108 0.000 0.920 3 L CB 0.250 42.414 42.059 0.176 0.000 1.173 3 L HN 0.052 nan 8.230 nan 0.000 0.489 4 K N 5.822 126.270 120.400 0.080 0.000 2.484 4 K HA -0.031 4.289 4.320 -0.000 0.000 0.280 4 K C -1.508 175.154 176.600 0.102 0.000 1.013 4 K CA -1.185 55.145 56.287 0.072 0.000 1.029 4 K CB 0.238 32.769 32.500 0.052 0.000 0.902 4 K HN 0.353 nan 8.250 nan 0.000 0.481 5 P HA -0.278 nan 4.420 nan 0.000 0.218 5 P C 1.041 178.417 177.300 0.127 0.000 1.150 5 P CA 1.257 64.417 63.100 0.101 0.000 0.841 5 P CB 0.244 31.982 31.700 0.064 0.000 0.784 6 E N 0.209 120.462 120.200 0.088 0.000 2.006 6 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 6 E C 1.886 178.532 176.600 0.077 0.000 0.993 6 E CA 1.449 57.890 56.400 0.069 0.000 0.808 6 E CB -0.529 29.199 29.700 0.047 0.000 0.764 6 E HN 0.304 nan 8.360 nan 0.000 0.449 7 E N -0.146 120.101 120.200 0.079 0.000 2.065 7 E HA -0.259 4.091 4.350 -0.000 0.000 0.201 7 E C 2.232 178.886 176.600 0.091 0.000 1.016 7 E CA 1.504 57.948 56.400 0.073 0.000 0.818 7 E CB -0.525 29.221 29.700 0.077 0.000 0.749 7 E HN 0.428 nan 8.360 nan 0.000 0.453 8 H N 0.598 119.692 119.070 0.039 0.000 2.421 8 H HA -0.127 4.429 4.556 -0.000 0.000 0.298 8 H C 2.020 177.360 175.328 0.021 0.000 1.087 8 H CA 1.662 57.734 56.048 0.039 0.000 1.330 8 H CB 0.337 30.134 29.762 0.057 0.000 1.388 8 H HN 0.082 nan 8.280 nan 0.000 0.526 9 E N 0.923 121.166 120.200 0.072 0.000 2.051 9 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 9 E C 1.854 178.423 176.600 -0.051 0.000 0.991 9 E CA 1.540 57.947 56.400 0.010 0.000 0.799 9 E CB -0.246 29.487 29.700 0.054 0.000 0.748 9 E HN 0.520 nan 8.360 nan 0.000 0.449 10 D N 0.234 120.618 120.400 -0.028 0.000 2.116 10 D HA -0.196 4.444 4.640 -0.000 0.000 0.193 10 D C 2.172 178.434 176.300 -0.063 0.000 0.998 10 D CA 1.374 55.354 54.000 -0.032 0.000 0.836 10 D CB -0.355 40.437 40.800 -0.013 0.000 0.951 10 D HN 0.321 nan 8.370 nan 0.000 0.449 11 I N 0.875 121.387 120.570 -0.097 0.000 2.127 11 I HA -0.264 3.906 4.170 -0.000 0.000 0.241 11 I C 2.566 178.596 176.117 -0.146 0.000 1.075 11 I CA 0.798 62.026 61.300 -0.120 0.000 1.334 11 I CB -0.330 37.579 38.000 -0.151 0.000 1.040 11 I HN -0.029 nan 8.210 nan 0.000 0.405 12 L N 0.368 121.458 121.223 -0.221 0.000 2.129 12 L HA -0.285 4.054 4.340 -0.000 0.000 0.212 12 L C 2.320 179.134 176.870 -0.094 0.000 1.087 12 L CA 1.595 56.330 54.840 -0.174 0.000 0.757 12 L CB -0.929 41.024 42.059 -0.176 0.000 0.896 12 L HN 0.445 nan 8.230 nan 0.000 0.434 13 N N 0.452 119.106 118.700 -0.076 0.000 2.022 13 N HA -0.250 4.490 4.740 -0.000 0.000 0.194 13 N C 1.939 177.423 175.510 -0.042 0.000 1.057 13 N CA 1.328 54.350 53.050 -0.047 0.000 0.849 13 N CB 0.026 38.492 38.487 -0.035 0.000 1.044 13 N HN 0.139 nan 8.380 nan 0.000 0.424 14 K N 0.548 120.922 120.400 -0.043 0.000 2.127 14 K HA -0.163 4.156 4.320 -0.000 0.000 0.212 14 K C 1.901 178.480 176.600 -0.035 0.000 1.050 14 K CA 1.382 57.649 56.287 -0.034 0.000 0.929 14 K CB -0.176 32.304 32.500 -0.034 0.000 0.715 14 K HN 0.277 nan 8.250 nan 0.000 0.457 15 L N 0.661 121.857 121.223 -0.045 0.000 2.551 15 L HA -0.095 4.245 4.340 -0.000 0.000 0.228 15 L C 2.017 178.866 176.870 -0.035 0.000 1.153 15 L CA -0.164 54.651 54.840 -0.041 0.000 0.851 15 L CB -0.232 41.795 42.059 -0.053 0.000 0.959 15 L HN 0.216 nan 8.230 nan 0.000 0.451 16 L N -0.148 121.055 121.223 -0.033 0.000 2.093 16 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 16 L C 1.083 177.940 176.870 -0.021 0.000 1.085 16 L CA 1.380 56.204 54.840 -0.027 0.000 0.755 16 L CB -0.413 41.631 42.059 -0.025 0.000 0.904 16 L HN 0.123 nan 8.230 nan 0.000 0.435 17 D N 0.034 120.422 120.400 -0.020 0.000 2.389 17 D HA -0.004 4.636 4.640 -0.000 0.000 0.263 17 D C -1.655 174.636 176.300 -0.015 0.000 1.255 17 D CA -1.331 52.659 54.000 -0.016 0.000 0.914 17 D CB 1.314 42.105 40.800 -0.015 0.000 1.116 17 D HN 0.184 nan 8.370 nan 0.000 0.502 18 P HA -0.034 nan 4.420 nan 0.000 0.229 18 P C 0.627 177.921 177.300 -0.011 0.000 1.160 18 P CA 0.544 63.636 63.100 -0.013 0.000 0.777 18 P CB 0.304 31.997 31.700 -0.011 0.000 0.814 19 E N -0.473 119.720 120.200 -0.010 0.000 2.419 19 E HA 0.060 4.410 4.350 -0.000 0.000 0.190 19 E C -0.024 176.571 176.600 -0.009 0.000 1.040 19 E CA -0.441 55.953 56.400 -0.009 0.000 0.900 19 E CB -0.180 29.515 29.700 -0.008 0.000 1.054 19 E HN 0.022 nan 8.360 nan 0.000 0.462 20 L N 1.260 122.477 121.223 -0.011 0.000 2.426 20 L HA 0.310 4.650 4.340 -0.000 0.000 0.271 20 L C 0.114 176.978 176.870 -0.009 0.000 1.169 20 L CA -0.004 54.829 54.840 -0.011 0.000 0.836 20 L CB 0.667 42.718 42.059 -0.014 0.000 1.112 20 L HN 0.045 nan 8.230 nan 0.000 0.465 21 A N 3.577 126.392 122.820 -0.008 0.000 2.567 21 A HA 0.003 4.323 4.320 -0.000 0.000 0.236 21 A C 0.893 178.473 177.584 -0.007 0.000 1.088 21 A CA 0.731 52.764 52.037 -0.007 0.000 0.776 21 A CB -0.101 18.896 19.000 -0.006 0.000 1.033 21 A HN 0.924 nan 8.150 nan 0.000 0.513 22 Q N 0.404 120.200 119.800 -0.006 0.000 2.354 22 Q HA -0.051 4.289 4.340 -0.000 0.000 0.203 22 Q C 2.005 178.002 176.000 -0.005 0.000 0.933 22 Q CA 1.991 57.791 55.803 -0.006 0.000 0.901 22 Q CB -0.229 28.506 28.738 -0.005 0.000 1.007 22 Q HN 0.950 nan 8.270 nan 0.000 0.495 23 S N -0.608 115.090 115.700 -0.004 0.000 2.377 23 S HA -0.075 4.395 4.470 -0.000 0.000 0.223 23 S C 1.694 176.292 174.600 -0.004 0.000 1.030 23 S CA 0.992 59.191 58.200 -0.003 0.000 0.970 23 S CB -0.331 62.868 63.200 -0.002 0.000 0.830 23 S HN 0.461 nan 8.310 nan 0.000 0.473 24 E N 1.157 121.354 120.200 -0.005 0.000 2.285 24 E HA -0.053 4.297 4.350 -0.000 0.000 0.194 24 E C 2.214 178.809 176.600 -0.009 0.000 0.997 24 E CA 0.884 57.280 56.400 -0.006 0.000 0.845 24 E CB -0.018 29.678 29.700 -0.007 0.000 0.782 24 E HN 0.769 nan 8.360 nan 0.000 0.491 25 R N -0.104 120.390 120.500 -0.010 0.000 2.210 25 R HA 0.077 4.417 4.340 -0.000 0.000 0.203 25 R C 1.779 178.072 176.300 -0.012 0.000 1.010 25 R CA 1.183 57.275 56.100 -0.014 0.000 1.008 25 R CB -0.353 29.938 30.300 -0.015 0.000 0.923 25 R HN -0.152 nan 8.270 nan 0.000 0.469 26 T N 0.618 115.168 114.554 -0.008 0.000 2.896 26 T HA -0.074 4.276 4.350 -0.000 0.000 0.263 26 T C 1.365 176.064 174.700 -0.002 0.000 1.050 26 T CA 1.456 63.553 62.100 -0.005 0.000 1.140 26 T CB -0.115 68.751 68.868 -0.002 0.000 0.877 26 T HN 0.372 nan 8.240 nan 0.000 0.457 27 E N 1.741 121.941 120.200 -0.002 0.000 2.072 27 E HA -0.004 4.346 4.350 -0.000 0.000 0.191 27 E C 2.168 178.769 176.600 0.001 0.000 0.985 27 E CA 1.348 57.749 56.400 0.002 0.000 0.801 27 E CB -0.468 29.233 29.700 0.001 0.000 0.750 27 E HN 0.407 nan 8.360 nan 0.000 0.452 28 A N 0.494 123.310 122.820 -0.006 0.000 1.898 28 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 28 A C 2.278 179.855 177.584 -0.011 0.000 1.181 28 A CA 1.367 53.396 52.037 -0.013 0.000 0.620 28 A CB -0.721 18.263 19.000 -0.025 0.000 0.819 28 A HN 0.345 nan 8.150 nan 0.000 0.442 29 L N -0.783 120.433 121.223 -0.011 0.000 2.275 29 L HA -0.165 4.175 4.340 -0.000 0.000 0.215 29 L C 2.757 179.632 176.870 0.009 0.000 1.119 29 L CA 0.799 55.633 54.840 -0.009 0.000 0.790 29 L CB -0.413 41.638 42.059 -0.012 0.000 0.919 29 L HN 0.401 nan 8.230 nan 0.000 0.443 30 Q N -0.014 119.794 119.800 0.013 0.000 2.123 30 Q HA -0.170 4.170 4.340 -0.000 0.000 0.199 30 Q C 2.145 178.167 176.000 0.038 0.000 0.966 30 Q CA 1.374 57.191 55.803 0.024 0.000 0.845 30 Q CB 0.046 28.795 28.738 0.019 0.000 0.907 30 Q HN 0.590 nan 8.270 nan 0.000 0.439 31 Q N -0.160 119.661 119.800 0.035 0.000 2.123 31 Q HA -0.028 4.312 4.340 -0.000 0.000 0.199 31 Q C 2.249 178.297 176.000 0.081 0.000 0.966 31 Q CA 0.741 56.575 55.803 0.051 0.000 0.845 31 Q CB 0.058 28.819 28.738 0.038 0.000 0.907 31 Q HN 0.301 nan 8.270 nan 0.000 0.439 32 L N 0.153 121.418 121.223 0.070 0.000 2.046 32 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 32 L C 2.612 179.565 176.870 0.137 0.000 1.077 32 L CA 1.351 56.255 54.840 0.108 0.000 0.747 32 L CB -0.434 41.654 42.059 0.047 0.000 0.896 32 L HN 0.211 nan 8.230 nan 0.000 0.432 33 R N 0.197 120.753 120.500 0.095 0.000 2.088 33 R HA -0.159 4.181 4.340 -0.000 0.000 0.232 33 R C 2.257 178.638 176.300 0.135 0.000 1.136 33 R CA 1.978 58.144 56.100 0.110 0.000 0.926 33 R CB -0.536 29.805 30.300 0.067 0.000 0.837 33 R HN 0.041 nan 8.270 nan 0.000 0.429 34 V N 2.250 122.223 119.914 0.099 0.000 2.231 34 V HA -0.381 3.738 4.120 -0.000 0.000 0.250 34 V C 2.424 178.587 176.094 0.115 0.000 1.058 34 V CA 2.389 64.742 62.300 0.089 0.000 1.022 34 V CB -1.007 30.856 31.823 0.066 0.000 0.640 34 V HN 0.604 nan 8.190 nan 0.000 0.445 35 N N -0.926 117.857 118.700 0.139 0.000 2.069 35 N HA -0.256 4.484 4.740 -0.000 0.000 0.191 35 N C 2.027 177.674 175.510 0.229 0.000 1.031 35 N CA 2.131 55.284 53.050 0.172 0.000 0.852 35 N CB -0.249 38.355 38.487 0.196 0.000 1.018 35 N HN 0.570 nan 8.380 nan 0.000 0.423 36 Y N 1.341 121.705 120.300 0.107 0.000 2.181 36 Y HA -0.051 4.499 4.550 -0.000 0.000 0.288 36 Y C 2.483 178.438 175.900 0.093 0.000 1.146 36 Y CA 1.839 59.985 58.100 0.077 0.000 1.164 36 Y CB -0.858 37.610 38.460 0.013 0.000 0.982 36 Y HN 0.100 nan 8.280 nan 0.000 0.515 37 G N -1.372 107.498 108.800 0.116 0.000 2.446 37 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.217 37 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.217 37 G C 1.975 176.887 174.900 0.019 0.000 1.168 37 G CA 1.253 46.379 45.100 0.043 0.000 0.771 37 G HN 0.473 nan 8.290 nan 0.000 0.551 38 S N -0.268 115.463 115.700 0.051 0.000 2.359 38 S HA -0.153 4.317 4.470 -0.000 0.000 0.224 38 S C 2.120 176.751 174.600 0.052 0.000 1.035 38 S CA 1.547 59.770 58.200 0.039 0.000 1.018 38 S CB -0.490 62.731 63.200 0.035 0.000 0.876 38 S HN 0.252 nan 8.310 nan 0.000 0.448 39 F N 2.549 122.433 119.950 -0.109 0.000 2.043 39 F HA -0.133 4.393 4.527 -0.000 0.000 0.297 39 F C 2.369 178.071 175.800 -0.163 0.000 1.121 39 F CA 1.786 59.700 58.000 -0.145 0.000 1.199 39 F CB -1.128 37.736 39.000 -0.228 0.000 0.968 39 F HN 0.098 nan 8.300 nan 0.000 0.478 40 V N -0.430 119.497 119.914 0.021 0.000 2.278 40 V HA -0.377 3.743 4.120 -0.000 0.000 0.251 40 V C 2.662 178.818 176.094 0.103 0.000 1.062 40 V CA 2.084 64.355 62.300 -0.048 0.000 1.038 40 V CB -1.497 30.191 31.823 -0.226 0.000 0.646 40 V HN 0.557 nan 8.190 nan 0.000 0.447 41 S N -0.200 115.533 115.700 0.055 0.000 2.377 41 S HA -0.328 4.141 4.470 -0.000 0.000 0.224 41 S C 1.986 176.623 174.600 0.063 0.000 1.042 41 S CA 2.395 60.625 58.200 0.050 0.000 1.086 41 S CB -0.465 62.751 63.200 0.026 0.000 0.995 41 S HN 0.729 nan 8.310 nan 0.000 0.428 42 E N -0.723 119.506 120.200 0.048 0.000 2.070 42 E HA -0.225 4.125 4.350 -0.000 0.000 0.197 42 E C 1.969 178.611 176.600 0.071 0.000 1.004 42 E CA 1.784 58.196 56.400 0.020 0.000 0.805 42 E CB -0.427 29.240 29.700 -0.054 0.000 0.744 42 E HN 0.813 nan 8.360 nan 0.000 0.451 43 Y N 1.889 122.203 120.300 0.023 0.000 2.165 43 Y HA -0.222 4.328 4.550 -0.000 0.000 0.286 43 Y C 1.727 177.637 175.900 0.017 0.000 1.155 43 Y CA 1.848 59.979 58.100 0.051 0.000 1.164 43 Y CB -0.308 38.237 38.460 0.141 0.000 0.978 43 Y HN 0.010 nan 8.280 nan 0.000 0.513 44 N N -0.117 118.648 118.700 0.108 0.000 2.272 44 N HA -0.192 4.548 4.740 -0.000 0.000 0.185 44 N C 1.040 176.506 175.510 -0.073 0.000 1.014 44 N CA 1.004 54.050 53.050 -0.007 0.000 0.870 44 N CB -0.076 38.449 38.487 0.064 0.000 0.975 44 N HN 0.483 nan 8.380 nan 0.000 0.433 45 D N 0.983 121.354 120.400 -0.049 0.000 2.106 45 D HA -0.088 4.552 4.640 -0.000 0.000 0.203 45 D C 2.007 178.263 176.300 -0.073 0.000 0.977 45 D CA 0.439 54.411 54.000 -0.046 0.000 0.844 45 D CB -0.523 40.261 40.800 -0.026 0.000 1.002 45 D HN 0.066 nan 8.370 nan 0.000 0.461 46 L N 1.190 122.357 121.223 -0.093 0.000 2.089 46 L HA -0.177 4.163 4.340 -0.000 0.000 0.213 46 L C 2.211 179.001 176.870 -0.134 0.000 1.079 46 L CA 1.691 56.474 54.840 -0.095 0.000 0.758 46 L CB -0.841 41.154 42.059 -0.107 0.000 0.891 46 L HN -0.006 nan 8.230 nan 0.000 0.433 47 T N -1.312 113.080 114.554 -0.270 0.000 2.867 47 T HA -0.177 4.173 4.350 -0.000 0.000 0.268 47 T C 1.916 176.553 174.700 -0.106 0.000 1.057 47 T CA 1.439 63.370 62.100 -0.281 0.000 1.136 47 T CB -0.053 68.535 68.868 -0.467 0.000 0.874 47 T HN 0.329 nan 8.240 nan 0.000 0.466 48 K N 0.627 120.982 120.400 -0.074 0.000 2.211 48 K HA 0.065 4.385 4.320 -0.000 0.000 0.201 48 K C 2.591 179.187 176.600 -0.007 0.000 1.052 48 K CA 0.833 57.103 56.287 -0.029 0.000 0.973 48 K CB -0.127 32.358 32.500 -0.026 0.000 0.766 48 K HN 0.202 nan 8.250 nan 0.000 0.466 49 S N 0.174 115.870 115.700 -0.007 0.000 2.402 49 S HA -0.177 4.292 4.470 -0.000 0.000 0.229 49 S C 1.993 176.609 174.600 0.026 0.000 1.021 49 S CA 0.928 59.129 58.200 0.002 0.000 0.974 49 S CB -0.383 62.815 63.200 -0.003 0.000 0.800 49 S HN 0.484 nan 8.310 nan 0.000 0.484 50 H N 0.223 119.254 119.070 -0.065 0.000 2.448 50 H HA 0.125 4.681 4.556 -0.000 0.000 0.292 50 H C 2.023 177.323 175.328 -0.047 0.000 1.035 50 H CA 1.631 57.645 56.048 -0.057 0.000 1.349 50 H CB -0.138 29.581 29.762 -0.072 0.000 1.425 50 H HN 0.404 nan 8.280 nan 0.000 0.539 51 E N 1.078 121.355 120.200 0.128 0.000 2.110 51 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 51 E C 2.395 178.991 176.600 -0.006 0.000 0.988 51 E CA 1.118 57.561 56.400 0.073 0.000 0.804 51 E CB -0.016 29.711 29.700 0.044 0.000 0.745 51 E HN 0.444 nan 8.360 nan 0.000 0.458 52 K N -0.120 120.268 120.400 -0.019 0.000 2.007 52 K HA -0.048 4.271 4.320 -0.000 0.000 0.206 52 K C 2.073 178.635 176.600 -0.063 0.000 1.047 52 K CA 0.811 57.078 56.287 -0.033 0.000 0.937 52 K CB -0.265 32.220 32.500 -0.025 0.000 0.718 52 K HN 0.166 nan 8.250 nan 0.000 0.438 53 L N 1.151 122.319 121.223 -0.093 0.000 2.129 53 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 53 L C 2.233 179.008 176.870 -0.159 0.000 1.087 53 L CA 2.016 56.779 54.840 -0.128 0.000 0.757 53 L CB -0.905 41.054 42.059 -0.166 0.000 0.896 53 L HN 0.383 nan 8.230 nan 0.000 0.434 54 A N -0.387 122.317 122.820 -0.194 0.000 1.854 54 A HA -0.095 4.225 4.320 -0.000 0.000 0.214 54 A C 2.519 180.054 177.584 -0.082 0.000 1.192 54 A CA 1.590 53.530 52.037 -0.161 0.000 0.611 54 A CB -0.771 18.148 19.000 -0.135 0.000 0.832 54 A HN 0.497 nan 8.150 nan 0.000 0.442 55 A N 0.116 122.902 122.820 -0.057 0.000 1.903 55 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 55 A C 1.908 179.470 177.584 -0.037 0.000 1.191 55 A CA 1.916 53.931 52.037 -0.035 0.000 0.638 55 A CB -0.746 18.238 19.000 -0.026 0.000 0.823 55 A HN 0.651 nan 8.150 nan 0.000 0.451 56 E N -0.596 119.577 120.200 -0.044 0.000 2.085 56 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 56 E C 2.130 178.706 176.600 -0.040 0.000 0.994 56 E CA 1.466 57.842 56.400 -0.039 0.000 0.801 56 E CB -0.211 29.464 29.700 -0.042 0.000 0.743 56 E HN 0.759 nan 8.360 nan 0.000 0.453 57 K N 1.105 121.473 120.400 -0.053 0.000 2.057 57 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 57 K C 1.559 178.136 176.600 -0.038 0.000 1.049 57 K CA 1.670 57.927 56.287 -0.051 0.000 0.931 57 K CB 0.055 32.515 32.500 -0.067 0.000 0.714 57 K HN -0.003 nan 8.250 nan 0.000 0.440 58 D N 0.962 121.341 120.400 -0.035 0.000 2.117 58 D HA -0.177 4.463 4.640 -0.000 0.000 0.197 58 D C 1.590 177.879 176.300 -0.019 0.000 0.987 58 D CA 1.405 55.390 54.000 -0.024 0.000 0.829 58 D CB -0.269 40.519 40.800 -0.020 0.000 0.961 58 D HN 0.361 nan 8.370 nan 0.000 0.460 59 D N 0.496 120.885 120.400 -0.019 0.000 2.092 59 D HA -0.104 4.536 4.640 -0.000 0.000 0.193 59 D C 2.365 178.658 176.300 -0.012 0.000 0.994 59 D CA 0.689 54.681 54.000 -0.013 0.000 0.828 59 D CB -0.173 40.619 40.800 -0.013 0.000 0.963 59 D HN 0.089 nan 8.370 nan 0.000 0.450 60 L N 0.189 121.402 121.223 -0.017 0.000 2.042 60 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 60 L C 2.430 179.291 176.870 -0.016 0.000 1.076 60 L CA 0.474 55.305 54.840 -0.015 0.000 0.749 60 L CB -0.407 41.640 42.059 -0.021 0.000 0.893 60 L HN 0.212 nan 8.230 nan 0.000 0.432 61 I N -0.588 119.969 120.570 -0.022 0.000 2.127 61 I HA -0.255 3.915 4.170 -0.000 0.000 0.241 61 I C 2.593 178.703 176.117 -0.012 0.000 1.075 61 I CA 1.431 62.716 61.300 -0.024 0.000 1.334 61 I CB -0.929 37.054 38.000 -0.028 0.000 1.040 61 I HN 0.058 nan 8.210 nan 0.000 0.405 62 V N 0.392 120.302 119.914 -0.006 0.000 2.255 62 V HA -0.308 3.812 4.120 -0.000 0.000 0.247 62 V C 2.762 178.863 176.094 0.011 0.000 1.051 62 V CA 2.164 64.465 62.300 0.003 0.000 1.018 62 V CB -0.862 30.962 31.823 0.002 0.000 0.641 62 V HN 0.463 nan 8.190 nan 0.000 0.445 63 S N 0.419 116.123 115.700 0.007 0.000 2.380 63 S HA -0.352 4.118 4.470 -0.000 0.000 0.229 63 S C 1.819 176.435 174.600 0.026 0.000 1.050 63 S CA 2.716 60.924 58.200 0.013 0.000 1.100 63 S CB -0.802 62.402 63.200 0.007 0.000 0.984 63 S HN 0.759 nan 8.310 nan 0.000 0.434 64 N N 0.142 118.855 118.700 0.022 0.000 2.166 64 N HA -0.051 4.689 4.740 -0.000 0.000 0.186 64 N C 1.894 177.450 175.510 0.076 0.000 1.019 64 N CA 1.256 54.331 53.050 0.041 0.000 0.856 64 N CB -0.238 38.255 38.487 0.011 0.000 0.993 64 N HN 0.357 nan 8.380 nan 0.000 0.426 65 S N 1.061 116.791 115.700 0.051 0.000 2.400 65 S HA -0.149 4.321 4.470 -0.000 0.000 0.232 65 S C 1.794 176.463 174.600 0.116 0.000 1.025 65 S CA 1.069 59.319 58.200 0.083 0.000 0.993 65 S CB -0.083 63.142 63.200 0.042 0.000 0.808 65 S HN 0.336 nan 8.310 nan 0.000 0.478 66 K N 0.461 120.906 120.400 0.075 0.000 2.062 66 K HA 0.019 4.339 4.320 -0.000 0.000 0.205 66 K C 1.770 178.410 176.600 0.067 0.000 1.051 66 K CA 0.701 57.024 56.287 0.060 0.000 0.941 66 K CB -0.106 32.415 32.500 0.036 0.000 0.719 66 K HN 0.117 nan 8.250 nan 0.000 0.440 67 L N 0.425 121.696 121.223 0.080 0.000 2.027 67 L HA -0.094 4.245 4.340 -0.000 0.000 0.206 67 L C 2.087 179.017 176.870 0.099 0.000 1.074 67 L CA 1.498 56.382 54.840 0.075 0.000 0.745 67 L CB -0.985 41.120 42.059 0.076 0.000 0.898 67 L HN 0.183 nan 8.230 nan 0.000 0.433 68 F N 0.455 120.403 119.950 -0.003 0.000 2.269 68 F HA -0.202 4.325 4.527 -0.000 0.000 0.301 68 F C 2.680 178.479 175.800 -0.002 0.000 1.082 68 F CA 1.249 59.247 58.000 -0.003 0.000 1.360 68 F CB -0.223 38.775 39.000 -0.003 0.000 1.041 68 F HN 0.027 nan 8.300 nan 0.000 0.512 69 R N -0.104 120.417 120.500 0.036 0.000 2.237 69 R HA -0.123 4.217 4.340 -0.000 0.000 0.219 69 R C 1.894 178.133 176.300 -0.103 0.000 1.080 69 R CA 1.293 57.370 56.100 -0.038 0.000 0.995 69 R CB -0.135 30.181 30.300 0.028 0.000 0.875 69 R HN 0.430 nan 8.270 nan 0.000 0.462 70 Q N -0.568 119.175 119.800 -0.094 0.000 2.391 70 Q HA 0.080 4.419 4.340 -0.000 0.000 0.211 70 Q C 1.448 177.372 176.000 -0.127 0.000 0.908 70 Q CA 0.053 55.804 55.803 -0.086 0.000 0.920 70 Q CB 0.556 29.269 28.738 -0.042 0.000 1.056 70 Q HN 0.277 nan 8.270 nan 0.000 0.523 71 I N -0.005 120.445 120.570 -0.201 0.000 3.001 71 I HA -0.076 4.094 4.170 -0.000 0.000 0.268 71 I C 1.885 177.851 176.117 -0.251 0.000 1.267 71 I CA 1.031 62.204 61.300 -0.212 0.000 1.472 71 I CB -1.010 36.830 38.000 -0.266 0.000 1.089 71 I HN 0.166 nan 8.210 nan 0.000 0.468 72 G N 0.343 108.968 108.800 -0.292 0.000 2.510 72 G HA2 0.013 3.973 3.960 -0.000 0.000 0.212 72 G HA3 0.013 3.973 3.960 -0.000 0.000 0.212 72 G C 1.725 176.547 174.900 -0.130 0.000 1.151 72 G CA -0.112 44.850 45.100 -0.231 0.000 0.817 72 G HN 0.237 nan 8.290 nan 0.000 0.534 73 L N 0.872 122.031 121.223 -0.107 0.000 2.013 73 L HA -0.060 4.280 4.340 -0.000 0.000 0.212 73 L C 1.874 178.708 176.870 -0.060 0.000 1.073 73 L CA 0.900 55.699 54.840 -0.068 0.000 0.753 73 L CB -0.935 41.092 42.059 -0.053 0.000 0.890 73 L HN 0.128 nan 8.230 nan 0.000 0.432 74 T N 0.000 114.514 114.554 -0.067 0.000 3.816 74 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 74 T CA 0.000 62.068 62.100 -0.053 0.000 1.349 74 T CB 0.000 68.840 68.868 -0.047 0.000 0.612 74 T HN 0.000 nan 8.240 nan 0.000 0.658