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 1no4_1_C 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 0.000 177.104 177.300 -0.326 0.000 0.000 2 P CA 0.000 62.758 63.100 -0.569 0.000 0.000 2 P CB 0.000 30.944 31.700 -1.260 0.000 0.000 3 L N 1.859 122.961 121.223 -0.202 0.000 2.506 3 L HA 0.114 4.454 4.340 0.002 0.000 0.281 3 L C 0.972 177.782 176.870 -0.100 0.000 1.228 3 L CA 0.108 54.899 54.840 -0.082 0.000 0.850 3 L CB 0.283 42.358 42.059 0.026 0.000 1.110 3 L HN 0.312 nan 8.230 nan 0.000 0.496 4 K N 3.362 123.732 120.400 -0.050 0.000 2.258 4 K HA 0.090 4.411 4.320 0.002 0.000 0.264 4 K C -1.636 174.964 176.600 -0.000 0.000 1.007 4 K CA -1.360 54.904 56.287 -0.039 0.000 0.941 4 K CB 0.308 32.797 32.500 -0.019 0.000 0.966 4 K HN 0.284 nan 8.250 nan 0.000 0.480 5 P HA -0.210 nan 4.420 nan 0.000 0.216 5 P C 0.310 177.652 177.300 0.070 0.000 1.153 5 P CA 1.441 64.559 63.100 0.031 0.000 0.858 5 P CB 0.249 31.958 31.700 0.016 0.000 0.789 6 E N -0.453 119.772 120.200 0.042 0.000 2.150 6 E HA -0.166 4.185 4.350 0.002 0.000 0.193 6 E C 1.854 178.479 176.600 0.042 0.000 0.985 6 E CA 1.073 57.496 56.400 0.038 0.000 0.814 6 E CB -0.701 29.011 29.700 0.020 0.000 0.752 6 E HN 0.451 nan 8.360 nan 0.000 0.466 7 E N -0.235 119.993 120.200 0.047 0.000 2.072 7 E HA -0.151 4.200 4.350 0.002 0.000 0.190 7 E C 2.044 178.684 176.600 0.066 0.000 0.982 7 E CA 0.766 57.191 56.400 0.041 0.000 0.803 7 E CB -0.171 29.547 29.700 0.030 0.000 0.755 7 E HN 0.377 nan 8.360 nan 0.000 0.453 8 H N 0.899 119.968 119.070 -0.002 0.000 2.353 8 H HA -0.124 4.432 4.556 0.001 0.000 0.300 8 H C 1.992 177.325 175.328 0.008 0.000 1.090 8 H CA 1.565 57.619 56.048 0.009 0.000 1.327 8 H CB 0.452 30.227 29.762 0.022 0.000 1.383 8 H HN 0.049 nan 8.280 nan 0.000 0.508 9 E N 0.854 121.116 120.200 0.103 0.000 2.077 9 E HA -0.133 4.218 4.350 0.002 0.000 0.193 9 E C 1.708 178.298 176.600 -0.015 0.000 0.989 9 E CA 1.678 58.105 56.400 0.044 0.000 0.800 9 E CB -0.234 29.502 29.700 0.059 0.000 0.746 9 E HN 0.496 nan 8.360 nan 0.000 0.452 10 D N -0.601 119.793 120.400 -0.010 0.000 2.144 10 D HA -0.097 4.544 4.640 0.002 0.000 0.199 10 D C 1.840 178.113 176.300 -0.046 0.000 0.984 10 D CA 0.984 54.971 54.000 -0.021 0.000 0.834 10 D CB -0.062 40.732 40.800 -0.009 0.000 0.955 10 D HN 0.279 nan 8.370 nan 0.000 0.465 11 I N 0.130 120.654 120.570 -0.076 0.000 2.252 11 I HA -0.191 3.980 4.170 0.002 0.000 0.245 11 I C 2.120 178.164 176.117 -0.122 0.000 1.102 11 I CA 0.613 61.852 61.300 -0.101 0.000 1.385 11 I CB -0.126 37.794 38.000 -0.134 0.000 1.064 11 I HN 0.033 nan 8.210 nan 0.000 0.414 12 L N 0.360 121.485 121.223 -0.163 0.000 2.017 12 L HA -0.217 4.124 4.340 0.002 0.000 0.208 12 L C 2.321 179.149 176.870 -0.070 0.000 1.073 12 L CA 1.336 56.097 54.840 -0.131 0.000 0.745 12 L CB -0.866 41.117 42.059 -0.127 0.000 0.894 12 L HN 0.328 nan 8.230 nan 0.000 0.432 13 N N 0.393 119.063 118.700 -0.051 0.000 2.205 13 N HA -0.220 4.521 4.740 0.002 0.000 0.186 13 N C 1.811 177.302 175.510 -0.031 0.000 1.015 13 N CA 1.276 54.307 53.050 -0.031 0.000 0.862 13 N CB -0.088 38.386 38.487 -0.021 0.000 0.986 13 N HN 0.357 nan 8.380 nan 0.000 0.429 14 K N 0.992 121.370 120.400 -0.037 0.000 2.062 14 K HA 0.032 4.353 4.320 0.002 0.000 0.205 14 K C 1.909 178.489 176.600 -0.032 0.000 1.051 14 K CA 0.591 56.859 56.287 -0.031 0.000 0.941 14 K CB -0.008 32.472 32.500 -0.032 0.000 0.719 14 K HN 0.067 nan 8.250 nan 0.000 0.440 15 L N 1.155 122.353 121.223 -0.043 0.000 2.465 15 L HA -0.080 4.260 4.340 0.002 0.000 0.224 15 L C 2.087 178.938 176.870 -0.032 0.000 1.145 15 L CA -0.058 54.758 54.840 -0.040 0.000 0.834 15 L CB -0.144 41.884 42.059 -0.052 0.000 0.944 15 L HN 0.238 nan 8.230 nan 0.000 0.451 16 L N -0.092 121.113 121.223 -0.030 0.000 2.156 16 L HA -0.039 4.302 4.340 0.002 0.000 0.208 16 L C 0.916 177.775 176.870 -0.018 0.000 1.095 16 L CA 1.071 55.897 54.840 -0.023 0.000 0.770 16 L CB -0.321 41.726 42.059 -0.020 0.000 0.914 16 L HN 0.123 nan 8.230 nan 0.000 0.439 17 D N -0.229 120.161 120.400 -0.018 0.000 2.389 17 D HA 0.019 4.660 4.640 0.002 0.000 0.263 17 D C -1.617 174.675 176.300 -0.013 0.000 1.255 17 D CA -1.567 52.424 54.000 -0.014 0.000 0.914 17 D CB 1.155 41.947 40.800 -0.014 0.000 1.116 17 D HN 0.129 nan 8.370 nan 0.000 0.502 18 P HA -0.093 nan 4.420 nan 0.000 0.218 18 P C 0.512 177.807 177.300 -0.009 0.000 1.149 18 P CA 0.798 63.891 63.100 -0.010 0.000 0.817 18 P CB 0.285 31.980 31.700 -0.009 0.000 0.785 19 E N -0.781 119.414 120.200 -0.009 0.000 2.476 19 E HA 0.054 4.405 4.350 0.002 0.000 0.191 19 E C 0.530 177.125 176.600 -0.008 0.000 1.064 19 E CA -0.304 56.091 56.400 -0.008 0.000 0.866 19 E CB -0.535 29.160 29.700 -0.007 0.000 0.952 19 E HN 0.216 nan 8.360 nan 0.000 0.492 20 L N 1.768 122.985 121.223 -0.010 0.000 2.513 20 L HA 0.085 4.426 4.340 0.002 0.000 0.272 20 L C 0.133 176.997 176.870 -0.010 0.000 1.187 20 L CA -0.172 54.662 54.840 -0.011 0.000 0.895 20 L CB 0.367 42.418 42.059 -0.014 0.000 1.147 20 L HN 0.002 nan 8.230 nan 0.000 0.483 21 A N 4.221 127.036 122.820 -0.008 0.000 2.561 21 A HA 0.031 4.352 4.320 0.002 0.000 0.234 21 A C 1.058 178.638 177.584 -0.008 0.000 1.055 21 A CA 0.277 52.310 52.037 -0.007 0.000 0.756 21 A CB 0.127 19.123 19.000 -0.006 0.000 0.986 21 A HN 0.912 nan 8.150 nan 0.000 0.505 22 Q N 2.198 121.994 119.800 -0.007 0.000 2.096 22 Q HA -0.184 4.157 4.340 0.002 0.000 0.204 22 Q C 2.271 178.267 176.000 -0.006 0.000 0.982 22 Q CA 2.875 58.674 55.803 -0.007 0.000 0.850 22 Q CB -0.443 28.291 28.738 -0.006 0.000 0.901 22 Q HN 1.036 nan 8.270 nan 0.000 0.422 23 S N -0.558 115.139 115.700 -0.005 0.000 2.368 23 S HA -0.182 4.289 4.470 0.002 0.000 0.225 23 S C 1.808 176.405 174.600 -0.006 0.000 1.030 23 S CA 1.311 59.508 58.200 -0.005 0.000 0.999 23 S CB -0.447 62.751 63.200 -0.003 0.000 0.844 23 S HN 0.502 nan 8.310 nan 0.000 0.459 24 E N 0.869 121.064 120.200 -0.007 0.000 2.150 24 E HA -0.111 4.240 4.350 0.002 0.000 0.193 24 E C 2.274 178.867 176.600 -0.012 0.000 0.985 24 E CA 0.886 57.281 56.400 -0.009 0.000 0.814 24 E CB -0.094 29.601 29.700 -0.010 0.000 0.752 24 E HN 0.570 nan 8.360 nan 0.000 0.466 25 R N 0.760 121.253 120.500 -0.012 0.000 2.075 25 R HA -0.138 4.203 4.340 0.002 0.000 0.230 25 R C 2.506 178.798 176.300 -0.013 0.000 1.140 25 R CA 2.474 58.565 56.100 -0.015 0.000 0.928 25 R CB -0.840 29.452 30.300 -0.013 0.000 0.834 25 R HN 0.206 nan 8.270 nan 0.000 0.429 26 T N -1.443 113.106 114.554 -0.009 0.000 2.803 26 T HA -0.201 4.150 4.350 0.002 0.000 0.269 26 T C 1.768 176.465 174.700 -0.005 0.000 1.052 26 T CA 1.591 63.687 62.100 -0.006 0.000 1.136 26 T CB -0.445 68.421 68.868 -0.004 0.000 0.864 26 T HN 0.531 nan 8.240 nan 0.000 0.467 27 E N 1.441 121.638 120.200 -0.005 0.000 2.047 27 E HA -0.074 4.277 4.350 0.002 0.000 0.191 27 E C 2.505 179.101 176.600 -0.006 0.000 0.987 27 E CA 0.974 57.372 56.400 -0.004 0.000 0.799 27 E CB -0.450 29.248 29.700 -0.004 0.000 0.752 27 E HN 0.648 nan 8.360 nan 0.000 0.449 28 A N 0.907 123.720 122.820 -0.013 0.000 1.877 28 A HA -0.160 4.160 4.320 0.002 0.000 0.216 28 A C 2.075 179.647 177.584 -0.020 0.000 1.186 28 A CA 1.054 53.078 52.037 -0.021 0.000 0.620 28 A CB -0.550 18.430 19.000 -0.032 0.000 0.822 28 A HN 0.284 nan 8.150 nan 0.000 0.443 29 L N -0.442 120.771 121.223 -0.017 0.000 2.079 29 L HA -0.170 4.171 4.340 0.002 0.000 0.210 29 L C 2.624 179.496 176.870 0.003 0.000 1.081 29 L CA 1.660 56.492 54.840 -0.013 0.000 0.752 29 L CB -1.169 40.882 42.059 -0.014 0.000 0.896 29 L HN 0.370 nan 8.230 nan 0.000 0.433 30 Q N -0.320 119.484 119.800 0.007 0.000 2.050 30 Q HA -0.207 4.134 4.340 0.002 0.000 0.202 30 Q C 2.242 178.259 176.000 0.029 0.000 0.980 30 Q CA 1.520 57.334 55.803 0.018 0.000 0.840 30 Q CB -0.180 28.566 28.738 0.014 0.000 0.898 30 Q HN 0.589 nan 8.270 nan 0.000 0.424 31 Q N -0.226 119.587 119.800 0.021 0.000 2.061 31 Q HA -0.146 4.195 4.340 0.002 0.000 0.204 31 Q C 2.281 178.316 176.000 0.058 0.000 0.984 31 Q CA 1.313 57.135 55.803 0.031 0.000 0.846 31 Q CB -0.194 28.553 28.738 0.015 0.000 0.902 31 Q HN 0.344 nan 8.270 nan 0.000 0.421 32 L N 0.027 121.280 121.223 0.051 0.000 2.056 32 L HA -0.178 4.162 4.340 0.002 0.000 0.207 32 L C 2.673 179.623 176.870 0.134 0.000 1.078 32 L CA 1.218 56.115 54.840 0.095 0.000 0.749 32 L CB -0.441 41.640 42.059 0.036 0.000 0.901 32 L HN 0.195 nan 8.230 nan 0.000 0.433 33 R N 0.117 120.670 120.500 0.089 0.000 2.073 33 R HA -0.136 4.205 4.340 0.002 0.000 0.234 33 R C 2.230 178.611 176.300 0.135 0.000 1.134 33 R CA 1.460 57.624 56.100 0.107 0.000 0.952 33 R CB -0.195 30.143 30.300 0.063 0.000 0.850 33 R HN 0.101 nan 8.270 nan 0.000 0.433 34 V N 2.017 121.990 119.914 0.100 0.000 2.295 34 V HA -0.288 3.833 4.120 0.002 0.000 0.246 34 V C 2.376 178.536 176.094 0.111 0.000 1.049 34 V CA 2.148 64.501 62.300 0.088 0.000 1.024 34 V CB -0.906 30.952 31.823 0.059 0.000 0.648 34 V HN 0.559 nan 8.190 nan 0.000 0.447 35 N N -0.484 118.292 118.700 0.126 0.000 2.104 35 N HA -0.265 4.476 4.740 0.002 0.000 0.190 35 N C 2.004 177.642 175.510 0.215 0.000 1.024 35 N CA 2.036 55.168 53.050 0.136 0.000 0.853 35 N CB -0.253 38.319 38.487 0.141 0.000 1.008 35 N HN 0.547 nan 8.380 nan 0.000 0.424 36 Y N 1.143 121.523 120.300 0.134 0.000 2.293 36 Y HA 0.021 4.572 4.550 0.001 0.000 0.291 36 Y C 2.462 178.442 175.900 0.132 0.000 1.137 36 Y CA 1.616 59.811 58.100 0.159 0.000 1.202 36 Y CB -0.696 37.830 38.460 0.110 0.000 0.990 36 Y HN 0.111 nan 8.280 nan 0.000 0.537 37 G N -1.396 107.506 108.800 0.170 0.000 2.404 37 G HA2 -0.225 3.736 3.960 0.002 0.000 0.215 37 G HA3 -0.225 3.736 3.960 0.002 0.000 0.215 37 G C 1.882 176.813 174.900 0.051 0.000 1.174 37 G CA 1.049 46.202 45.100 0.088 0.000 0.780 37 G HN 0.402 nan 8.290 nan 0.000 0.537 38 S N 0.549 116.295 115.700 0.077 0.000 2.356 38 S HA -0.091 4.380 4.470 0.002 0.000 0.223 38 S C 1.972 176.649 174.600 0.128 0.000 1.032 38 S CA 0.948 59.194 58.200 0.078 0.000 1.005 38 S CB -0.427 62.810 63.200 0.062 0.000 0.867 38 S HN 0.282 nan 8.310 nan 0.000 0.449 39 F N 2.580 122.477 119.950 -0.088 0.000 2.095 39 F HA -0.120 4.408 4.527 0.002 0.000 0.298 39 F C 2.329 178.037 175.800 -0.155 0.000 1.104 39 F CA 0.634 58.556 58.000 -0.130 0.000 1.232 39 F CB -1.064 37.814 39.000 -0.204 0.000 0.987 39 F HN -0.017 nan 8.300 nan 0.000 0.475 40 V N -0.934 118.868 119.914 -0.186 0.000 2.407 40 V HA -0.267 3.853 4.120 0.002 0.000 0.248 40 V C 2.703 178.775 176.094 -0.036 0.000 1.055 40 V CA 1.890 64.042 62.300 -0.246 0.000 1.049 40 V CB -0.910 30.742 31.823 -0.285 0.000 0.662 40 V HN 0.457 nan 8.190 nan 0.000 0.455 41 S N -0.502 115.201 115.700 0.006 0.000 2.348 41 S HA -0.277 4.194 4.470 0.002 0.000 0.221 41 S C 2.107 176.738 174.600 0.051 0.000 1.033 41 S CA 2.086 60.303 58.200 0.029 0.000 1.010 41 S CB -0.316 62.904 63.200 0.032 0.000 0.891 41 S HN 0.713 nan 8.310 nan 0.000 0.442 42 E N -1.049 119.206 120.200 0.092 0.000 2.097 42 E HA -0.241 4.110 4.350 0.002 0.000 0.196 42 E C 1.932 178.598 176.600 0.110 0.000 1.000 42 E CA 1.582 58.049 56.400 0.111 0.000 0.804 42 E CB -0.400 29.404 29.700 0.175 0.000 0.740 42 E HN 0.762 nan 8.360 nan 0.000 0.454 43 Y N 1.367 121.656 120.300 -0.017 0.000 2.200 43 Y HA -0.143 4.408 4.550 0.001 0.000 0.290 43 Y C 1.681 177.538 175.900 -0.073 0.000 1.137 43 Y CA 2.178 60.229 58.100 -0.083 0.000 1.163 43 Y CB -0.253 38.059 38.460 -0.248 0.000 0.988 43 Y HN 0.118 nan 8.280 nan 0.000 0.518 44 N N -0.304 118.387 118.700 -0.015 0.000 2.142 44 N HA -0.182 4.558 4.740 0.002 0.000 0.186 44 N C 1.172 176.620 175.510 -0.103 0.000 1.023 44 N CA 1.040 54.044 53.050 -0.076 0.000 0.852 44 N CB -0.130 38.355 38.487 -0.003 0.000 0.998 44 N HN 0.336 nan 8.380 nan 0.000 0.424 45 D N 1.133 121.498 120.400 -0.058 0.000 2.097 45 D HA -0.129 4.512 4.640 0.002 0.000 0.195 45 D C 1.965 178.223 176.300 -0.070 0.000 0.989 45 D CA 0.604 54.577 54.000 -0.044 0.000 0.827 45 D CB -0.431 40.360 40.800 -0.014 0.000 0.966 45 D HN 0.103 nan 8.370 nan 0.000 0.456 46 L N 0.824 121.987 121.223 -0.101 0.000 2.079 46 L HA -0.145 4.195 4.340 0.002 0.000 0.210 46 L C 2.128 178.906 176.870 -0.153 0.000 1.081 46 L CA 1.734 56.508 54.840 -0.111 0.000 0.752 46 L CB -0.893 41.089 42.059 -0.129 0.000 0.896 46 L HN -0.034 nan 8.230 nan 0.000 0.433 47 T N -0.606 113.778 114.554 -0.283 0.000 2.821 47 T HA -0.117 4.234 4.350 0.002 0.000 0.267 47 T C 1.891 176.530 174.700 -0.102 0.000 1.046 47 T CA 1.119 63.060 62.100 -0.263 0.000 1.139 47 T CB -0.076 68.577 68.868 -0.359 0.000 0.871 47 T HN 0.239 nan 8.240 nan 0.000 0.454 48 K N 1.274 121.626 120.400 -0.080 0.000 2.025 48 K HA 0.021 4.342 4.320 0.002 0.000 0.207 48 K C 2.707 179.301 176.600 -0.010 0.000 1.049 48 K CA 0.985 57.251 56.287 -0.035 0.000 0.933 48 K CB -0.862 31.618 32.500 -0.032 0.000 0.714 48 K HN 0.296 nan 8.250 nan 0.000 0.438 49 S N 0.802 116.495 115.700 -0.011 0.000 2.359 49 S HA -0.217 4.254 4.470 0.002 0.000 0.224 49 S C 2.043 176.656 174.600 0.023 0.000 1.035 49 S CA 1.295 59.495 58.200 -0.000 0.000 1.018 49 S CB -0.362 62.836 63.200 -0.004 0.000 0.876 49 S HN 0.379 nan 8.310 nan 0.000 0.448 50 H N 1.015 120.045 119.070 -0.068 0.000 2.421 50 H HA -0.005 4.551 4.556 0.001 0.000 0.298 50 H C 1.921 177.220 175.328 -0.048 0.000 1.087 50 H CA 1.925 57.937 56.048 -0.059 0.000 1.330 50 H CB -0.187 29.528 29.762 -0.078 0.000 1.388 50 H HN 0.642 nan 8.280 nan 0.000 0.526 51 E N 0.364 120.652 120.200 0.147 0.000 2.107 51 E HA -0.114 4.237 4.350 0.002 0.000 0.191 51 E C 2.334 178.942 176.600 0.013 0.000 0.982 51 E CA 0.470 56.924 56.400 0.091 0.000 0.809 51 E CB 0.167 29.896 29.700 0.048 0.000 0.756 51 E HN 0.346 nan 8.360 nan 0.000 0.459 52 K N 1.145 121.544 120.400 -0.003 0.000 2.026 52 K HA -0.116 4.205 4.320 0.002 0.000 0.208 52 K C 2.216 178.790 176.600 -0.042 0.000 1.048 52 K CA 0.771 57.046 56.287 -0.019 0.000 0.929 52 K CB -0.048 32.442 32.500 -0.017 0.000 0.713 52 K HN 0.078 nan 8.250 nan 0.000 0.439 53 L N 0.455 121.636 121.223 -0.071 0.000 2.012 53 L HA -0.201 4.140 4.340 0.002 0.000 0.210 53 L C 2.494 179.291 176.870 -0.121 0.000 1.073 53 L CA 1.439 56.216 54.840 -0.105 0.000 0.748 53 L CB -0.486 41.480 42.059 -0.156 0.000 0.891 53 L HN 0.332 nan 8.230 nan 0.000 0.431 54 A N -0.460 122.264 122.820 -0.159 0.000 1.940 54 A HA -0.215 4.106 4.320 0.002 0.000 0.219 54 A C 2.393 179.942 177.584 -0.059 0.000 1.176 54 A CA 1.803 53.765 52.037 -0.124 0.000 0.631 54 A CB -0.623 18.322 19.000 -0.091 0.000 0.814 54 A HN 0.510 nan 8.150 nan 0.000 0.446 55 A N -0.743 122.053 122.820 -0.041 0.000 1.929 55 A HA -0.097 4.224 4.320 0.002 0.000 0.216 55 A C 2.017 179.585 177.584 -0.027 0.000 1.176 55 A CA 1.546 53.568 52.037 -0.025 0.000 0.628 55 A CB -0.429 18.562 19.000 -0.016 0.000 0.816 55 A HN 0.630 nan 8.150 nan 0.000 0.444 56 E N -0.060 120.119 120.200 -0.034 0.000 2.106 56 E HA -0.209 4.142 4.350 0.002 0.000 0.192 56 E C 2.069 178.650 176.600 -0.032 0.000 0.984 56 E CA 1.284 57.666 56.400 -0.030 0.000 0.806 56 E CB -0.100 29.580 29.700 -0.032 0.000 0.750 56 E HN 0.603 nan 8.360 nan 0.000 0.458 57 K N 0.727 121.101 120.400 -0.044 0.000 2.002 57 K HA -0.221 4.100 4.320 0.002 0.000 0.209 57 K C 2.001 178.583 176.600 -0.030 0.000 1.048 57 K CA 1.800 58.062 56.287 -0.042 0.000 0.930 57 K CB -0.210 32.257 32.500 -0.057 0.000 0.714 57 K HN 0.080 nan 8.250 nan 0.000 0.438 58 D N 0.861 121.244 120.400 -0.028 0.000 2.149 58 D HA -0.170 4.471 4.640 0.002 0.000 0.198 58 D C 1.337 177.629 176.300 -0.014 0.000 0.990 58 D CA 1.262 55.251 54.000 -0.019 0.000 0.839 58 D CB -0.063 40.728 40.800 -0.015 0.000 0.948 58 D HN 0.233 nan 8.370 nan 0.000 0.460 59 D N 0.099 120.490 120.400 -0.014 0.000 2.097 59 D HA -0.103 4.538 4.640 0.002 0.000 0.195 59 D C 2.297 178.592 176.300 -0.008 0.000 0.989 59 D CA 0.462 54.456 54.000 -0.009 0.000 0.827 59 D CB -0.420 40.374 40.800 -0.010 0.000 0.966 59 D HN 0.278 nan 8.370 nan 0.000 0.456 60 L N 0.277 121.493 121.223 -0.012 0.000 2.127 60 L HA -0.134 4.207 4.340 0.002 0.000 0.211 60 L C 2.412 179.277 176.870 -0.008 0.000 1.089 60 L CA 0.636 55.470 54.840 -0.009 0.000 0.757 60 L CB -0.259 41.791 42.059 -0.015 0.000 0.899 60 L HN 0.069 nan 8.230 nan 0.000 0.434 61 I N -1.156 119.406 120.570 -0.013 0.000 2.286 61 I HA -0.233 3.938 4.170 0.002 0.000 0.245 61 I C 2.425 178.539 176.117 -0.005 0.000 1.104 61 I CA 0.826 62.117 61.300 -0.014 0.000 1.397 61 I CB -0.106 37.882 38.000 -0.019 0.000 1.072 61 I HN -0.012 nan 8.210 nan 0.000 0.417 62 V N -0.065 119.848 119.914 -0.002 0.000 2.343 62 V HA -0.318 3.803 4.120 0.002 0.000 0.247 62 V C 2.603 178.705 176.094 0.014 0.000 1.051 62 V CA 2.296 64.599 62.300 0.005 0.000 1.036 62 V CB -0.536 31.289 31.823 0.004 0.000 0.654 62 V HN 0.474 nan 8.190 nan 0.000 0.451 63 S N 0.029 115.735 115.700 0.011 0.000 2.368 63 S HA -0.250 4.221 4.470 0.002 0.000 0.225 63 S C 2.063 176.681 174.600 0.031 0.000 1.030 63 S CA 1.904 60.115 58.200 0.018 0.000 0.999 63 S CB -0.644 62.562 63.200 0.011 0.000 0.844 63 S HN 0.718 nan 8.310 nan 0.000 0.459 64 N N 0.352 119.066 118.700 0.024 0.000 2.120 64 N HA -0.116 4.625 4.740 0.002 0.000 0.188 64 N C 1.975 177.524 175.510 0.065 0.000 1.024 64 N CA 1.569 54.639 53.050 0.034 0.000 0.852 64 N CB -0.490 37.998 38.487 0.001 0.000 1.003 64 N HN 0.464 nan 8.380 nan 0.000 0.424 65 S N 0.645 116.371 115.700 0.045 0.000 2.356 65 S HA -0.053 4.418 4.470 0.002 0.000 0.223 65 S C 1.814 176.480 174.600 0.110 0.000 1.032 65 S CA 0.945 59.187 58.200 0.069 0.000 1.005 65 S CB -0.067 63.154 63.200 0.035 0.000 0.867 65 S HN 0.339 nan 8.310 nan 0.000 0.449 66 K N 0.408 120.851 120.400 0.071 0.000 2.026 66 K HA -0.050 4.271 4.320 0.002 0.000 0.208 66 K C 2.060 178.701 176.600 0.067 0.000 1.048 66 K CA 0.893 57.216 56.287 0.060 0.000 0.929 66 K CB -0.533 31.988 32.500 0.035 0.000 0.713 66 K HN 0.286 nan 8.250 nan 0.000 0.439 67 L N 0.625 121.893 121.223 0.075 0.000 2.012 67 L HA -0.160 4.181 4.340 0.002 0.000 0.210 67 L C 2.273 179.198 176.870 0.092 0.000 1.073 67 L CA 1.499 56.380 54.840 0.069 0.000 0.748 67 L CB -0.966 41.135 42.059 0.070 0.000 0.891 67 L HN 0.069 nan 8.230 nan 0.000 0.431 68 F N 0.559 120.507 119.950 -0.003 0.000 2.075 68 F HA -0.250 4.279 4.527 0.002 0.000 0.297 68 F C 2.863 178.662 175.800 -0.003 0.000 1.113 68 F CA 1.980 59.978 58.000 -0.003 0.000 1.218 68 F CB -0.307 38.691 39.000 -0.003 0.000 0.984 68 F HN 0.049 nan 8.300 nan 0.000 0.472 69 R N 0.290 120.856 120.500 0.111 0.000 2.083 69 R HA -0.251 4.090 4.340 0.002 0.000 0.237 69 R C 2.399 178.649 176.300 -0.083 0.000 1.137 69 R CA 2.068 58.168 56.100 0.001 0.000 0.951 69 R CB -0.719 29.624 30.300 0.072 0.000 0.851 69 R HN 0.498 nan 8.270 nan 0.000 0.434 70 Q N 0.367 120.140 119.800 -0.046 0.000 2.061 70 Q HA -0.173 4.168 4.340 0.002 0.000 0.204 70 Q C 2.152 178.097 176.000 -0.091 0.000 0.984 70 Q CA 2.095 57.868 55.803 -0.051 0.000 0.846 70 Q CB -0.108 28.616 28.738 -0.023 0.000 0.902 70 Q HN 0.504 nan 8.270 nan 0.000 0.421 71 I N -0.030 120.461 120.570 -0.131 0.000 2.423 71 I HA -0.205 3.966 4.170 0.002 0.000 0.254 71 I C 2.090 178.090 176.117 -0.196 0.000 1.151 71 I CA 1.026 62.233 61.300 -0.155 0.000 1.421 71 I CB -0.368 37.524 38.000 -0.180 0.000 1.079 71 I HN 0.328 nan 8.210 nan 0.000 0.431 72 G N 0.511 109.152 108.800 -0.266 0.000 2.534 72 G HA2 -0.067 3.894 3.960 0.002 0.000 0.217 72 G HA3 -0.067 3.894 3.960 0.002 0.000 0.217 72 G C 1.579 176.402 174.900 -0.129 0.000 1.128 72 G CA 0.133 45.090 45.100 -0.237 0.000 0.784 72 G HN 0.313 nan 8.290 nan 0.000 0.542 73 L N 0.436 121.601 121.223 -0.098 0.000 2.341 73 L HA 0.119 4.460 4.340 0.002 0.000 0.214 73 L C 1.514 178.351 176.870 -0.054 0.000 1.115 73 L CA 0.282 55.085 54.840 -0.062 0.000 0.820 73 L CB -0.479 41.552 42.059 -0.046 0.000 0.944 73 L HN 0.018 nan 8.230 nan 0.000 0.452 74 T N 0.000 114.516 114.554 -0.063 0.000 3.816 74 T HA 0.000 4.351 4.350 0.002 0.000 0.228 74 T CA 0.000 62.070 62.100 -0.050 0.000 1.349 74 T CB 0.000 68.839 68.868 -0.049 0.000 0.612 74 T HN 0.000 nan 8.240 nan 0.000 0.658