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 3k7r_1_A DATA FIRST_RESID 3 DATA SEQUENCE EIKHYQFNVV MTCSGCSGAV NKVLTKLEPD VSKIDISLEK QLVDVYTTLP DATA SEQUENCE YDFILEKIKK TGKEVRSGKQ 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 3 E HA 0.000 nan 4.350 nan 0.000 0.000 3 E C 0.000 176.612 176.600 0.020 0.000 0.000 3 E CA 0.000 56.410 56.400 0.017 0.000 0.000 3 E CB 0.000 29.708 29.700 0.013 0.000 0.000 4 I N 2.711 123.297 120.570 0.027 0.000 2.906 4 I HA -0.073 4.097 4.170 0.001 0.000 0.301 4 I C 0.555 176.676 176.117 0.008 0.000 1.221 4 I CA 0.758 62.081 61.300 0.038 0.000 1.435 4 I CB 0.158 38.200 38.000 0.069 0.000 1.345 4 I HN 0.379 nan 8.210 nan 0.000 0.558 5 K N 4.454 124.813 120.400 -0.068 0.000 2.238 5 K HA 0.470 4.790 4.320 0.001 0.000 0.239 5 K C -0.895 175.470 176.600 -0.392 0.000 0.987 5 K CA -0.990 55.154 56.287 -0.238 0.000 0.857 5 K CB 1.744 34.016 32.500 -0.380 0.000 1.154 5 K HN 0.479 nan 8.250 nan 0.000 0.439 6 H N 1.285 119.995 119.070 -0.600 0.000 2.646 6 H HA 0.337 4.893 4.556 0.000 0.000 0.328 6 H C -1.746 173.228 175.328 -0.589 0.000 0.998 6 H CA -0.491 55.172 56.048 -0.641 0.000 1.225 6 H CB 0.294 29.801 29.762 -0.426 0.000 1.457 6 H HN 0.359 nan 8.280 nan 0.000 0.505 7 Y N 2.376 122.306 120.300 -0.617 0.000 2.468 7 Y HA 0.404 4.954 4.550 0.000 0.000 0.342 7 Y C -0.094 175.342 175.900 -0.772 0.000 1.021 7 Y CA -0.966 56.779 58.100 -0.591 0.000 1.079 7 Y CB 1.889 40.154 38.460 -0.324 0.000 1.226 7 Y HN 0.599 nan 8.280 nan 0.000 0.460 8 Q N 2.648 122.086 119.800 -0.603 0.000 2.292 8 Q HA 0.528 4.869 4.340 0.001 0.000 0.270 8 Q C -2.156 173.536 176.000 -0.514 0.000 1.024 8 Q CA -0.505 55.042 55.803 -0.428 0.000 0.768 8 Q CB 1.193 29.778 28.738 -0.255 0.000 1.250 8 Q HN 0.685 nan 8.270 nan 0.000 0.447 9 F N 1.966 121.908 119.950 -0.013 0.000 2.492 9 F HA 0.395 4.922 4.527 0.000 0.000 0.327 9 F C 0.483 176.283 175.800 -0.001 0.000 1.079 9 F CA -1.030 56.966 58.000 -0.008 0.000 0.967 9 F CB 1.263 40.234 39.000 -0.049 0.000 1.169 9 F HN 0.459 nan 8.300 nan 0.000 0.472 10 N N 2.321 121.129 118.700 0.179 0.000 2.589 10 N HA 0.358 5.098 4.740 0.001 0.000 0.232 10 N C -1.665 173.900 175.510 0.092 0.000 1.015 10 N CA -0.104 53.010 53.050 0.106 0.000 0.931 10 N CB 0.666 39.193 38.487 0.068 0.000 1.150 10 N HN 0.355 nan 8.380 nan 0.000 0.512 11 V N 2.982 122.941 119.914 0.076 0.000 2.513 11 V HA 0.352 4.472 4.120 0.001 0.000 0.299 11 V C 0.165 176.273 176.094 0.023 0.000 1.035 11 V CA -0.985 61.340 62.300 0.041 0.000 0.889 11 V CB 1.936 33.770 31.823 0.019 0.000 0.988 11 V HN 0.273 nan 8.190 nan 0.000 0.440 12 V N 6.626 126.547 119.914 0.011 0.000 2.370 12 V HA 0.300 4.421 4.120 0.001 0.000 0.257 12 V C 0.131 176.226 176.094 0.002 0.000 1.064 12 V CA 0.324 62.629 62.300 0.008 0.000 0.975 12 V CB -0.051 31.775 31.823 0.006 0.000 1.067 12 V HN 0.788 nan 8.190 nan 0.000 0.485 13 M N 3.949 123.553 119.600 0.006 0.000 2.253 13 M HA 0.385 4.866 4.480 0.001 0.000 0.314 13 M C 0.642 176.945 176.300 0.005 0.000 1.019 13 M CA -0.367 54.935 55.300 0.003 0.000 0.932 13 M CB 2.137 34.740 32.600 0.005 0.000 1.606 13 M HN 0.462 nan 8.290 nan 0.000 0.430 14 T N 0.089 114.644 114.554 0.002 0.000 3.045 14 T HA 0.099 4.450 4.350 0.001 0.000 0.239 14 T C 0.633 175.335 174.700 0.003 0.000 1.008 14 T CA 0.249 62.351 62.100 0.003 0.000 1.143 14 T CB 0.229 69.097 68.868 0.001 0.000 0.894 14 T HN 0.880 nan 8.240 nan 0.000 0.451 15 C N 1.284 120.585 119.300 0.001 0.000 2.668 15 C HA 0.804 5.264 4.460 0.001 0.000 0.355 15 C C 2.396 177.388 174.990 0.002 0.000 1.277 15 C CA -0.247 58.772 59.018 0.002 0.000 1.787 15 C CB 0.899 28.639 27.740 0.000 0.000 2.233 15 C HN 0.402 nan 8.230 nan 0.000 0.495 16 S N 0.311 116.013 115.700 0.003 0.000 2.474 16 S HA 0.020 4.491 4.470 0.001 0.000 0.235 16 S C 1.588 176.189 174.600 0.001 0.000 0.997 16 S CA 1.530 59.733 58.200 0.004 0.000 0.949 16 S CB -1.033 62.170 63.200 0.005 0.000 0.766 16 S HN 1.409 nan 8.310 nan 0.000 0.517 17 G N 0.661 109.460 108.800 -0.001 0.000 2.403 17 G HA2 -0.147 3.813 3.960 0.001 0.000 0.216 17 G HA3 -0.147 3.813 3.960 0.001 0.000 0.216 17 G C 1.525 176.421 174.900 -0.008 0.000 1.154 17 G CA 0.901 45.999 45.100 -0.004 0.000 0.784 17 G HN 0.654 nan 8.290 nan 0.000 0.538 18 C N 1.512 120.808 119.300 -0.008 0.000 2.432 18 C HA -0.067 4.393 4.460 0.001 0.000 0.277 18 C C 3.521 178.505 174.990 -0.011 0.000 1.249 18 C CA 1.531 60.542 59.018 -0.011 0.000 1.725 18 C CB -0.965 26.770 27.740 -0.009 0.000 2.028 18 C HN 0.577 nan 8.230 nan 0.000 0.477 19 S N 1.547 117.245 115.700 -0.003 0.000 2.383 19 S HA -0.027 4.443 4.470 0.001 0.000 0.227 19 S C 2.043 176.644 174.600 0.001 0.000 1.026 19 S CA 1.566 59.767 58.200 0.003 0.000 0.981 19 S CB -1.076 62.131 63.200 0.012 0.000 0.818 19 S HN 0.605 nan 8.310 nan 0.000 0.472 20 G N 1.621 110.421 108.800 0.000 0.000 2.442 20 G HA2 0.027 3.987 3.960 0.001 0.000 0.219 20 G HA3 0.027 3.987 3.960 0.001 0.000 0.219 20 G C 1.660 176.555 174.900 -0.008 0.000 1.141 20 G CA 0.882 45.981 45.100 -0.001 0.000 0.763 20 G HN 0.786 nan 8.290 nan 0.000 0.554 21 A N 0.078 122.889 122.820 -0.015 0.000 1.898 21 A HA 0.108 4.428 4.320 0.001 0.000 0.216 21 A C 2.607 180.170 177.584 -0.035 0.000 1.181 21 A CA 1.781 53.803 52.037 -0.025 0.000 0.620 21 A CB -0.556 18.426 19.000 -0.030 0.000 0.819 21 A HN 0.253 nan 8.150 nan 0.000 0.442 22 V N 0.791 120.683 119.914 -0.037 0.000 2.295 22 V HA -0.262 3.859 4.120 0.001 0.000 0.246 22 V C 2.440 178.517 176.094 -0.028 0.000 1.049 22 V CA 2.284 64.555 62.300 -0.049 0.000 1.024 22 V CB -1.155 30.641 31.823 -0.046 0.000 0.648 22 V HN 0.718 nan 8.190 nan 0.000 0.447 23 N N 0.521 119.217 118.700 -0.006 0.000 2.036 23 N HA -0.245 4.495 4.740 0.001 0.000 0.195 23 N C 1.805 177.318 175.510 0.005 0.000 1.037 23 N CA 2.003 55.059 53.050 0.010 0.000 0.855 23 N CB -0.271 38.225 38.487 0.016 0.000 1.033 23 N HN 0.407 nan 8.380 nan 0.000 0.423 24 K N -0.342 120.055 120.400 -0.004 0.000 2.034 24 K HA -0.172 4.148 4.320 0.001 0.000 0.214 24 K C 1.915 178.510 176.600 -0.008 0.000 1.051 24 K CA 1.961 58.245 56.287 -0.005 0.000 0.931 24 K CB -0.354 32.139 32.500 -0.011 0.000 0.715 24 K HN 0.287 nan 8.250 nan 0.000 0.446 25 V N -0.945 118.954 119.914 -0.026 0.000 2.515 25 V HA -0.149 3.971 4.120 0.001 0.000 0.250 25 V C 1.870 177.955 176.094 -0.015 0.000 1.058 25 V CA 1.419 63.697 62.300 -0.036 0.000 1.064 25 V CB -0.545 31.232 31.823 -0.078 0.000 0.675 25 V HN 0.228 nan 8.190 nan 0.000 0.461 26 L N 0.350 121.570 121.223 -0.004 0.000 2.109 26 L HA -0.077 4.263 4.340 0.001 0.000 0.207 26 L C 2.836 179.737 176.870 0.053 0.000 1.086 26 L CA 1.937 56.796 54.840 0.033 0.000 0.760 26 L CB -1.071 41.015 42.059 0.044 0.000 0.910 26 L HN 0.303 nan 8.230 nan 0.000 0.437 27 T N -0.317 114.260 114.554 0.039 0.000 2.849 27 T HA -0.180 4.170 4.350 0.001 0.000 0.270 27 T C 1.815 176.539 174.700 0.040 0.000 1.066 27 T CA 1.156 63.280 62.100 0.040 0.000 1.130 27 T CB -0.093 68.792 68.868 0.029 0.000 0.864 27 T HN 0.276 nan 8.240 nan 0.000 0.481 28 K N 0.526 120.948 120.400 0.037 0.000 2.365 28 K HA 0.129 4.450 4.320 0.001 0.000 0.199 28 K C 1.480 178.117 176.600 0.062 0.000 1.045 28 K CA 0.660 56.972 56.287 0.041 0.000 0.962 28 K CB -0.027 32.492 32.500 0.032 0.000 0.759 28 K HN 0.362 nan 8.250 nan 0.000 0.469 29 L N 0.891 122.163 121.223 0.081 0.000 2.607 29 L HA 0.106 4.447 4.340 0.001 0.000 0.228 29 L C 0.081 177.001 176.870 0.083 0.000 1.123 29 L CA -0.101 54.804 54.840 0.108 0.000 0.890 29 L CB -0.076 42.084 42.059 0.168 0.000 1.103 29 L HN 0.078 nan 8.230 nan 0.000 0.468 30 E N 2.167 122.406 120.200 0.067 0.000 2.392 30 E HA 0.023 4.373 4.350 0.001 0.000 0.264 30 E C -1.441 175.184 176.600 0.041 0.000 1.024 30 E CA -1.185 55.247 56.400 0.054 0.000 0.903 30 E CB 0.652 30.379 29.700 0.046 0.000 0.963 30 E HN 0.018 nan 8.360 nan 0.000 0.432 31 P HA 0.076 nan 4.420 nan 0.000 0.261 31 P C -0.235 177.091 177.300 0.043 0.000 1.352 31 P CA 0.161 63.283 63.100 0.036 0.000 0.891 31 P CB 0.447 32.162 31.700 0.025 0.000 1.383 32 D N 0.019 120.445 120.400 0.044 0.000 2.183 32 D HA -0.036 4.604 4.640 0.001 0.000 0.203 32 D C 0.627 176.977 176.300 0.082 0.000 0.969 32 D CA 0.802 54.829 54.000 0.045 0.000 0.842 32 D CB 0.071 40.882 40.800 0.019 0.000 0.957 32 D HN 0.069 nan 8.370 nan 0.000 0.484 33 V N 1.976 121.950 119.914 0.101 0.000 2.389 33 V HA 0.047 4.168 4.120 0.001 0.000 0.264 33 V C 1.425 177.585 176.094 0.111 0.000 1.049 33 V CA 0.081 62.460 62.300 0.132 0.000 0.932 33 V CB 1.345 33.253 31.823 0.142 0.000 1.011 33 V HN 0.129 nan 8.190 nan 0.000 0.475 34 S N 3.480 119.253 115.700 0.122 0.000 2.492 34 S HA 0.198 4.669 4.470 0.001 0.000 0.218 34 S C 0.539 175.181 174.600 0.069 0.000 1.016 34 S CA -0.065 58.181 58.200 0.077 0.000 0.916 34 S CB 0.244 63.477 63.200 0.054 0.000 0.791 34 S HN 0.652 nan 8.310 nan 0.000 0.513 35 K N 0.355 120.840 120.400 0.140 0.000 2.535 35 K HA 0.600 4.920 4.320 0.001 0.000 0.251 35 K C -2.135 174.631 176.600 0.277 0.000 0.942 35 K CA -0.724 55.639 56.287 0.127 0.000 0.798 35 K CB 1.550 33.989 32.500 -0.102 0.000 1.267 35 K HN 0.239 nan 8.250 nan 0.000 0.434 36 I N 2.468 123.153 120.570 0.192 0.000 2.465 36 I HA 0.334 4.504 4.170 0.001 0.000 0.291 36 I C -0.984 175.239 176.117 0.177 0.000 1.014 36 I CA -0.651 60.767 61.300 0.197 0.000 1.093 36 I CB 2.030 40.106 38.000 0.127 0.000 1.267 36 I HN 0.515 nan 8.210 nan 0.000 0.431 37 D N 7.537 128.060 120.400 0.205 0.000 2.602 37 D HA 0.522 5.162 4.640 0.001 0.000 0.245 37 D C -1.168 175.215 176.300 0.138 0.000 1.325 37 D CA -0.185 53.915 54.000 0.167 0.000 0.952 37 D CB 2.100 43.030 40.800 0.218 0.000 1.317 37 D HN 0.323 nan 8.370 nan 0.000 0.577 38 I N 1.538 122.167 120.570 0.098 0.000 2.545 38 I HA 0.212 4.382 4.170 0.001 0.000 0.292 38 I C -0.138 176.017 176.117 0.064 0.000 1.040 38 I CA -0.664 60.684 61.300 0.080 0.000 1.068 38 I CB 2.216 40.254 38.000 0.062 0.000 1.251 38 I HN 0.133 nan 8.210 nan 0.000 0.424 39 S N 6.267 122.003 115.700 0.060 0.000 2.596 39 S HA 0.401 4.872 4.470 0.001 0.000 0.318 39 S C 0.697 175.321 174.600 0.040 0.000 1.097 39 S CA -0.686 57.542 58.200 0.048 0.000 1.080 39 S CB 1.138 64.368 63.200 0.049 0.000 0.991 39 S HN 0.729 nan 8.310 nan 0.000 0.471 40 L N 3.769 125.011 121.223 0.031 0.000 1.994 40 L HA -0.089 4.251 4.340 0.001 0.000 0.208 40 L C 2.074 178.958 176.870 0.024 0.000 1.071 40 L CA 1.888 56.742 54.840 0.025 0.000 0.745 40 L CB -0.308 41.763 42.059 0.019 0.000 0.892 40 L HN 0.717 nan 8.230 nan 0.000 0.431 41 E N 0.164 120.378 120.200 0.024 0.000 2.072 41 E HA -0.220 4.131 4.350 0.001 0.000 0.191 41 E C 1.926 178.540 176.600 0.024 0.000 0.985 41 E CA 1.354 57.767 56.400 0.021 0.000 0.801 41 E CB -0.025 29.687 29.700 0.020 0.000 0.750 41 E HN 0.384 nan 8.360 nan 0.000 0.452 42 K N 0.229 120.646 120.400 0.029 0.000 2.444 42 K HA 0.103 4.424 4.320 0.001 0.000 0.193 42 K C -0.042 176.579 176.600 0.034 0.000 1.024 42 K CA 0.147 56.452 56.287 0.031 0.000 1.077 42 K CB 0.281 32.802 32.500 0.035 0.000 0.833 42 K HN 0.022 nan 8.250 nan 0.000 0.517 43 Q N 0.057 119.878 119.800 0.035 0.000 2.494 43 Q HA -0.198 4.142 4.340 0.001 0.000 0.266 43 Q C -0.917 175.114 176.000 0.051 0.000 1.053 43 Q CA 0.480 56.305 55.803 0.037 0.000 1.029 43 Q CB -1.792 26.964 28.738 0.030 0.000 1.423 43 Q HN 0.362 nan 8.270 nan 0.000 0.516 44 L N -0.121 121.137 121.223 0.059 0.000 2.331 44 L HA 0.745 5.086 4.340 0.001 0.000 0.275 44 L C 0.130 177.057 176.870 0.095 0.000 1.022 44 L CA -1.095 53.791 54.840 0.076 0.000 0.812 44 L CB 1.855 43.955 42.059 0.068 0.000 1.257 44 L HN -0.204 nan 8.230 nan 0.000 0.435 45 V N 0.948 120.942 119.914 0.133 0.000 2.577 45 V HA 0.348 4.468 4.120 0.001 0.000 0.303 45 V C -1.286 174.920 176.094 0.186 0.000 1.042 45 V CA -0.578 61.819 62.300 0.161 0.000 0.872 45 V CB 2.144 34.069 31.823 0.170 0.000 0.998 45 V HN 0.714 nan 8.190 nan 0.000 0.423 46 D N 2.695 123.192 120.400 0.161 0.000 2.505 46 D HA 0.729 5.370 4.640 0.001 0.000 0.249 46 D C -1.018 175.361 176.300 0.131 0.000 1.082 46 D CA -0.209 53.859 54.000 0.113 0.000 0.839 46 D CB 2.414 43.340 40.800 0.209 0.000 1.317 46 D HN 0.354 nan 8.370 nan 0.000 0.497 47 V N 2.402 122.315 119.914 -0.002 0.000 2.638 47 V HA 0.406 4.527 4.120 0.001 0.000 0.306 47 V C -1.290 174.737 176.094 -0.111 0.000 1.052 47 V CA -0.921 61.443 62.300 0.106 0.000 0.885 47 V CB 1.191 33.180 31.823 0.277 0.000 0.999 47 V HN 0.461 nan 8.190 nan 0.000 0.424 48 Y N 2.079 122.476 120.300 0.161 0.000 2.356 48 Y HA 0.757 5.307 4.550 0.001 0.000 0.334 48 Y C 0.447 176.399 175.900 0.088 0.000 0.958 48 Y CA -0.400 57.759 58.100 0.098 0.000 1.196 48 Y CB 2.061 40.565 38.460 0.073 0.000 1.137 48 Y HN 0.706 nan 8.280 nan 0.000 0.485 49 T N -0.371 114.281 114.554 0.163 0.000 2.792 49 T HA 0.260 4.611 4.350 0.001 0.000 0.303 49 T C 0.779 175.547 174.700 0.113 0.000 1.310 49 T CA -0.052 62.145 62.100 0.161 0.000 1.007 49 T CB 1.260 70.267 68.868 0.232 0.000 1.335 49 T HN 0.626 nan 8.240 nan 0.000 0.504 50 T N 0.634 115.246 114.554 0.096 0.000 3.081 50 T HA 0.354 4.705 4.350 0.001 0.000 0.255 50 T C 0.921 175.675 174.700 0.090 0.000 1.113 50 T CA 0.140 62.282 62.100 0.069 0.000 1.082 50 T CB -0.409 68.478 68.868 0.032 0.000 0.939 50 T HN 0.380 nan 8.240 nan 0.000 0.506 51 L N 1.563 122.862 121.223 0.126 0.000 2.439 51 L HA 0.442 4.783 4.340 0.001 0.000 0.261 51 L C -2.354 174.662 176.870 0.244 0.000 1.153 51 L CA -2.707 52.179 54.840 0.077 0.000 0.808 51 L CB 0.348 42.391 42.059 -0.026 0.000 1.126 51 L HN -0.093 nan 8.230 nan 0.000 0.460 52 P HA -0.026 nan 4.420 nan 0.000 0.271 52 P C 0.035 177.367 177.300 0.054 0.000 1.216 52 P CA -0.067 63.141 63.100 0.181 0.000 0.776 52 P CB 0.371 32.153 31.700 0.138 0.000 0.881 53 Y N 3.357 123.477 120.300 -0.300 0.000 2.062 53 Y HA -0.395 4.155 4.550 0.001 0.000 0.276 53 Y C 1.738 177.518 175.900 -0.201 0.000 1.189 53 Y CA 2.115 59.829 58.100 -0.643 0.000 1.130 53 Y CB -0.469 37.741 38.460 -0.417 0.000 0.959 53 Y HN 0.354 nan 8.280 nan 0.000 0.499 54 D N -0.419 120.067 120.400 0.144 0.000 2.144 54 D HA -0.223 4.418 4.640 0.001 0.000 0.199 54 D C 2.000 178.301 176.300 0.000 0.000 0.984 54 D CA 1.560 55.626 54.000 0.110 0.000 0.834 54 D CB -0.715 40.179 40.800 0.158 0.000 0.955 54 D HN 0.482 nan 8.370 nan 0.000 0.465 55 F N 1.060 120.955 119.950 -0.091 0.000 2.216 55 F HA -0.164 4.363 4.527 0.000 0.000 0.300 55 F C 1.962 177.667 175.800 -0.157 0.000 1.085 55 F CA 0.984 58.929 58.000 -0.092 0.000 1.326 55 F CB 0.155 39.130 39.000 -0.042 0.000 1.027 55 F HN -0.134 nan 8.300 nan 0.000 0.497 56 I N -0.508 119.984 120.570 -0.130 0.000 2.703 56 I HA -0.112 4.058 4.170 0.001 0.000 0.259 56 I C 2.244 178.024 176.117 -0.561 0.000 1.151 56 I CA 0.569 61.700 61.300 -0.283 0.000 1.470 56 I CB -1.345 36.577 38.000 -0.129 0.000 1.112 56 I HN 0.220 nan 8.210 nan 0.000 0.437 57 L N 2.006 122.883 121.223 -0.577 0.000 1.989 57 L HA -0.238 4.103 4.340 0.001 0.000 0.211 57 L C 2.571 179.185 176.870 -0.426 0.000 1.071 57 L CA 2.362 56.860 54.840 -0.570 0.000 0.749 57 L CB -0.897 40.944 42.059 -0.364 0.000 0.890 57 L HN 0.469 nan 8.230 nan 0.000 0.431 58 E N -1.393 118.605 120.200 -0.336 0.000 2.051 58 E HA -0.247 4.103 4.350 0.001 0.000 0.192 58 E C 2.028 178.430 176.600 -0.330 0.000 0.991 58 E CA 1.230 57.459 56.400 -0.286 0.000 0.799 58 E CB -0.496 29.053 29.700 -0.252 0.000 0.748 58 E HN 0.306 nan 8.360 nan 0.000 0.449 59 K N 0.546 120.685 120.400 -0.435 0.000 2.113 59 K HA -0.117 4.203 4.320 0.001 0.000 0.208 59 K C 2.173 178.593 176.600 -0.299 0.000 1.047 59 K CA 1.375 57.427 56.287 -0.392 0.000 0.928 59 K CB -0.257 31.974 32.500 -0.449 0.000 0.716 59 K HN 0.367 nan 8.250 nan 0.000 0.446 60 I N 0.737 121.093 120.570 -0.356 0.000 2.406 60 I HA -0.223 3.947 4.170 0.001 0.000 0.249 60 I C 2.037 178.006 176.117 -0.248 0.000 1.122 60 I CA 1.026 62.127 61.300 -0.330 0.000 1.431 60 I CB -0.061 37.623 38.000 -0.526 0.000 1.087 60 I HN 0.100 nan 8.210 nan 0.000 0.424 61 K N 0.673 120.928 120.400 -0.241 0.000 2.148 61 K HA -0.125 4.196 4.320 0.001 0.000 0.204 61 K C 1.986 178.505 176.600 -0.134 0.000 1.050 61 K CA 0.710 56.899 56.287 -0.163 0.000 0.942 61 K CB -0.112 32.303 32.500 -0.141 0.000 0.724 61 K HN 0.108 nan 8.250 nan 0.000 0.446 62 K N 0.989 121.298 120.400 -0.152 0.000 2.362 62 K HA -0.143 4.177 4.320 0.001 0.000 0.202 62 K C 1.842 178.382 176.600 -0.100 0.000 1.045 62 K CA 1.716 57.930 56.287 -0.123 0.000 0.936 62 K CB -0.158 32.259 32.500 -0.138 0.000 0.747 62 K HN 0.388 nan 8.250 nan 0.000 0.467 63 T N -4.156 110.335 114.554 -0.105 0.000 3.067 63 T HA 0.093 4.443 4.350 0.001 0.000 0.261 63 T C 1.365 176.025 174.700 -0.065 0.000 1.110 63 T CA 0.877 62.928 62.100 -0.081 0.000 1.113 63 T CB 0.273 69.091 68.868 -0.084 0.000 0.917 63 T HN 0.298 nan 8.240 nan 0.000 0.499 64 G N 1.296 110.054 108.800 -0.069 0.000 2.176 64 G HA2 -0.204 3.756 3.960 0.001 0.000 0.253 64 G HA3 -0.204 3.756 3.960 0.001 0.000 0.253 64 G C -0.012 174.859 174.900 -0.048 0.000 0.979 64 G CA -0.114 44.953 45.100 -0.054 0.000 0.641 64 G HN 0.564 nan 8.290 nan 0.000 0.530 65 K N 1.199 121.566 120.400 -0.055 0.000 2.249 65 K HA 0.332 4.653 4.320 0.001 0.000 0.280 65 K C 0.519 177.092 176.600 -0.046 0.000 1.033 65 K CA -0.528 55.732 56.287 -0.045 0.000 0.946 65 K CB 1.196 33.668 32.500 -0.046 0.000 1.005 65 K HN 0.533 nan 8.250 nan 0.000 0.469 66 E N 2.006 122.189 120.200 -0.028 0.000 2.417 66 E HA 0.021 4.372 4.350 0.001 0.000 0.261 66 E C -0.773 175.818 176.600 -0.014 0.000 1.000 66 E CA -0.173 56.216 56.400 -0.019 0.000 0.919 66 E CB 0.613 30.308 29.700 -0.007 0.000 0.955 66 E HN 0.114 nan 8.360 nan 0.000 0.455 67 V N 7.145 127.052 119.914 -0.013 0.000 2.334 67 V HA 0.142 4.262 4.120 0.001 0.000 0.267 67 V C 1.378 177.499 176.094 0.044 0.000 1.040 67 V CA -0.235 62.076 62.300 0.018 0.000 0.866 67 V CB 0.919 32.743 31.823 0.001 0.000 1.019 67 V HN 0.748 nan 8.190 nan 0.000 0.468 68 R N 2.522 123.053 120.500 0.052 0.000 2.066 68 R HA 0.006 4.347 4.340 0.001 0.000 0.232 68 R C 0.659 176.997 176.300 0.064 0.000 1.131 68 R CA 1.428 57.557 56.100 0.048 0.000 0.955 68 R CB 0.142 30.466 30.300 0.040 0.000 0.851 68 R HN 0.800 nan 8.270 nan 0.000 0.432 69 S N -1.770 113.985 115.700 0.093 0.000 2.567 69 S HA 0.653 5.123 4.470 0.001 0.000 0.270 69 S C -0.535 174.147 174.600 0.136 0.000 1.152 69 S CA -0.709 57.547 58.200 0.094 0.000 0.835 69 S CB 2.280 65.511 63.200 0.051 0.000 1.115 69 S HN 0.244 nan 8.310 nan 0.000 0.459 70 G N 0.002 108.877 108.800 0.125 0.000 2.818 70 G HA2 0.905 4.865 3.960 0.001 0.000 0.286 70 G HA3 0.905 4.865 3.960 0.001 0.000 0.286 70 G C -1.409 173.476 174.900 -0.024 0.000 1.364 70 G CA -0.779 44.377 45.100 0.093 0.000 0.938 70 G HN 1.253 nan 8.290 nan 0.000 0.490 71 K N -1.730 118.617 120.400 -0.088 0.000 2.999 71 K HA 0.505 4.826 4.320 0.001 0.000 0.295 71 K C -1.349 175.208 176.600 -0.073 0.000 1.082 71 K CA -0.915 55.300 56.287 -0.120 0.000 0.816 71 K CB 1.055 33.493 32.500 -0.104 0.000 1.492 71 K HN 0.700 nan 8.250 nan 0.000 0.362 72 Q N 0.000 119.766 119.800 -0.057 0.000 2.315 72 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 72 Q CA 0.000 55.810 55.803 0.011 0.000 1.022 72 Q CB 0.000 28.825 28.738 0.145 0.000 1.108 72 Q HN 0.000 nan 8.270 nan 0.000 0.481