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 1ht9_1_A DATA FIRST_RESID 0 DATA SEQUENCE MKSPEELKGI FEKYAAKEGD PNNLSKEELK LLLQTEFPSL LKGMSTLDEL DATA SEQUENCE FEELDKNGDG EVSFEEFQVL VKKISQ 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 0 M HA 0.000 nan 4.480 nan 0.000 0.000 0 M C 0.000 176.336 176.300 0.060 0.000 0.000 0 M CA 0.000 55.330 55.300 0.050 0.000 0.000 0 M CB 0.000 32.622 32.600 0.037 0.000 0.000 1 K N 2.377 122.827 120.400 0.084 0.000 2.258 1 K HA 0.470 4.764 4.320 -0.045 0.000 0.284 1 K C -0.067 176.577 176.600 0.072 0.000 1.051 1 K CA -0.168 56.176 56.287 0.095 0.000 0.923 1 K CB 1.236 33.832 32.500 0.162 0.000 1.046 1 K HN 0.604 nan 8.250 nan 0.000 0.474 2 S N 2.887 118.623 115.700 0.060 0.000 2.608 2 S HA 0.221 4.664 4.470 -0.045 0.000 0.261 2 S C -1.715 172.916 174.600 0.052 0.000 1.314 2 S CA -1.063 57.165 58.200 0.047 0.000 0.992 2 S CB 0.780 64.002 63.200 0.037 0.000 0.935 2 S HN 0.341 nan 8.310 nan 0.000 0.564 3 P HA 0.010 nan 4.420 nan 0.000 0.217 3 P C 1.053 178.379 177.300 0.043 0.000 1.151 3 P CA 1.068 64.189 63.100 0.034 0.000 0.828 3 P CB -0.031 31.679 31.700 0.018 0.000 0.788 4 E N -0.288 119.936 120.200 0.040 0.000 2.077 4 E HA -0.203 4.121 4.350 -0.045 0.000 0.193 4 E C 2.050 178.686 176.600 0.060 0.000 0.989 4 E CA 1.090 57.516 56.400 0.043 0.000 0.800 4 E CB -0.603 29.117 29.700 0.034 0.000 0.746 4 E HN 0.387 nan 8.360 nan 0.000 0.452 5 E N 0.041 120.281 120.200 0.065 0.000 2.077 5 E HA -0.204 4.119 4.350 -0.045 0.000 0.193 5 E C 1.620 178.291 176.600 0.118 0.000 0.989 5 E CA 0.766 57.215 56.400 0.081 0.000 0.800 5 E CB 0.050 29.797 29.700 0.078 0.000 0.746 5 E HN 0.092 nan 8.360 nan 0.000 0.452 6 L N 1.416 122.716 121.223 0.129 0.000 2.131 6 L HA -0.153 4.160 4.340 -0.045 0.000 0.210 6 L C 2.343 179.319 176.870 0.177 0.000 1.092 6 L CA 1.689 56.632 54.840 0.172 0.000 0.759 6 L CB -0.847 41.291 42.059 0.131 0.000 0.903 6 L HN 0.111 nan 8.230 nan 0.000 0.435 7 K N -0.573 119.903 120.400 0.127 0.000 2.057 7 K HA -0.135 4.158 4.320 -0.045 0.000 0.207 7 K C 2.072 178.786 176.600 0.190 0.000 1.049 7 K CA 1.422 57.794 56.287 0.140 0.000 0.931 7 K CB -0.432 32.115 32.500 0.079 0.000 0.714 7 K HN 0.324 nan 8.250 nan 0.000 0.440 8 G N 1.123 110.007 108.800 0.139 0.000 2.422 8 G HA2 -0.206 3.727 3.960 -0.045 0.000 0.218 8 G HA3 -0.206 3.727 3.960 -0.045 0.000 0.218 8 G C 1.488 176.469 174.900 0.136 0.000 1.146 8 G CA 0.871 46.038 45.100 0.112 0.000 0.769 8 G HN 0.274 nan 8.290 nan 0.000 0.547 9 I N -0.376 120.308 120.570 0.190 0.000 2.226 9 I HA -0.094 4.049 4.170 -0.045 0.000 0.245 9 I C 2.388 178.707 176.117 0.337 0.000 1.100 9 I CA 0.882 62.344 61.300 0.269 0.000 1.374 9 I CB -0.219 37.954 38.000 0.289 0.000 1.057 9 I HN 0.208 nan 8.210 nan 0.000 0.413 10 F N 1.966 122.023 119.950 0.179 0.000 2.069 10 F HA -0.256 4.243 4.527 -0.047 0.000 0.298 10 F C 2.470 178.347 175.800 0.127 0.000 1.113 10 F CA 1.896 59.988 58.000 0.153 0.000 1.214 10 F CB -0.271 38.786 39.000 0.096 0.000 0.978 10 F HN 0.027 nan 8.300 nan 0.000 0.474 11 E N 0.196 120.503 120.200 0.179 0.000 2.110 11 E HA -0.264 4.059 4.350 -0.045 0.000 0.193 11 E C 2.202 178.752 176.600 -0.084 0.000 0.988 11 E CA 1.292 57.712 56.400 0.033 0.000 0.804 11 E CB -0.297 29.475 29.700 0.120 0.000 0.745 11 E HN 0.450 nan 8.360 nan 0.000 0.458 12 K N 0.533 120.886 120.400 -0.079 0.000 2.009 12 K HA -0.200 4.093 4.320 -0.045 0.000 0.210 12 K C 1.839 178.239 176.600 -0.334 0.000 1.049 12 K CA 1.526 57.674 56.287 -0.231 0.000 0.929 12 K CB -0.144 32.155 32.500 -0.334 0.000 0.714 12 K HN 0.114 nan 8.250 nan 0.000 0.440 13 Y N 0.077 120.300 120.300 -0.128 0.000 2.337 13 Y HA 0.048 4.572 4.550 -0.043 0.000 0.293 13 Y C 2.326 178.099 175.900 -0.213 0.000 1.123 13 Y CA 0.810 58.825 58.100 -0.141 0.000 1.201 13 Y CB -0.254 38.141 38.460 -0.109 0.000 1.011 13 Y HN 0.203 nan 8.280 nan 0.000 0.545 14 A N 0.204 122.874 122.820 -0.251 0.000 1.972 14 A HA -0.089 4.204 4.320 -0.045 0.000 0.219 14 A C 2.320 179.808 177.584 -0.159 0.000 1.169 14 A CA 1.560 53.407 52.037 -0.317 0.000 0.635 14 A CB -1.003 17.624 19.000 -0.623 0.000 0.810 14 A HN 0.368 nan 8.150 nan 0.000 0.446 15 A N -0.430 122.309 122.820 -0.135 0.000 2.168 15 A HA -0.005 4.288 4.320 -0.045 0.000 0.215 15 A C 1.947 179.489 177.584 -0.070 0.000 1.152 15 A CA 1.242 53.228 52.037 -0.086 0.000 0.716 15 A CB -0.295 18.656 19.000 -0.083 0.000 0.794 15 A HN 0.562 nan 8.150 nan 0.000 0.465 16 K N -0.125 120.232 120.400 -0.070 0.000 2.025 16 K HA -0.039 4.254 4.320 -0.045 0.000 0.207 16 K C 0.198 176.780 176.600 -0.030 0.000 1.049 16 K CA 1.036 57.293 56.287 -0.049 0.000 0.933 16 K CB 0.028 32.510 32.500 -0.031 0.000 0.714 16 K HN 0.576 nan 8.250 nan 0.000 0.438 17 E N -1.390 118.795 120.200 -0.024 0.000 2.369 17 E HA 0.353 4.676 4.350 -0.045 0.000 0.270 17 E C -0.065 176.526 176.600 -0.015 0.000 0.909 17 E CA -0.412 55.978 56.400 -0.015 0.000 0.775 17 E CB 2.094 31.790 29.700 -0.007 0.000 1.270 17 E HN 0.217 nan 8.360 nan 0.000 0.445 18 G N 2.390 111.184 108.800 -0.010 0.000 2.614 18 G HA2 -0.328 3.605 3.960 -0.045 0.000 0.303 18 G HA3 -0.328 3.605 3.960 -0.045 0.000 0.303 18 G C -0.104 174.793 174.900 -0.006 0.000 1.270 18 G CA 0.346 45.443 45.100 -0.006 0.000 0.988 18 G HN 0.690 nan 8.290 nan 0.000 0.551 19 D N 2.398 122.797 120.400 -0.001 0.000 2.451 19 D HA 0.213 4.826 4.640 -0.045 0.000 0.254 19 D C -0.282 176.015 176.300 -0.005 0.000 1.204 19 D CA -0.869 53.134 54.000 0.004 0.000 0.896 19 D CB 1.082 41.891 40.800 0.014 0.000 1.136 19 D HN 0.130 nan 8.370 nan 0.000 0.499 20 P HA -0.002 nan 4.420 nan 0.000 0.241 20 P C 0.335 177.627 177.300 -0.014 0.000 1.191 20 P CA 0.342 63.430 63.100 -0.019 0.000 0.771 20 P CB 0.477 32.170 31.700 -0.012 0.000 0.929 21 N N -0.480 118.233 118.700 0.022 0.000 2.236 21 N HA 0.086 4.799 4.740 -0.045 0.000 0.196 21 N C 0.157 175.749 175.510 0.135 0.000 1.114 21 N CA 0.249 53.348 53.050 0.082 0.000 0.859 21 N CB 0.283 38.828 38.487 0.097 0.000 0.982 21 N HN 0.209 nan 8.380 nan 0.000 0.493 22 N N 0.256 118.992 118.700 0.061 0.000 2.262 22 N HA 0.356 5.069 4.740 -0.045 0.000 0.295 22 N C -0.959 174.539 175.510 -0.019 0.000 1.161 22 N CA -0.454 52.662 53.050 0.110 0.000 0.767 22 N CB 2.366 40.922 38.487 0.114 0.000 1.499 22 N HN -0.103 nan 8.380 nan 0.000 0.476 23 L N 1.546 122.772 121.223 0.005 0.000 2.275 23 L HA 0.281 4.594 4.340 -0.045 0.000 0.288 23 L C 1.084 177.960 176.870 0.011 0.000 1.046 23 L CA -0.350 54.458 54.840 -0.054 0.000 0.805 23 L CB 1.098 43.150 42.059 -0.012 0.000 1.193 23 L HN 0.658 nan 8.230 nan 0.000 0.426 24 S N 2.680 118.378 115.700 -0.002 0.000 2.661 24 S HA 0.169 4.612 4.470 -0.045 0.000 0.265 24 S C 0.925 175.531 174.600 0.010 0.000 1.225 24 S CA -0.561 57.645 58.200 0.009 0.000 0.986 24 S CB 1.286 64.488 63.200 0.004 0.000 1.008 24 S HN 0.695 nan 8.310 nan 0.000 0.565 25 K N 0.173 120.579 120.400 0.010 0.000 2.148 25 K HA -0.073 4.220 4.320 -0.045 0.000 0.204 25 K C 1.784 178.385 176.600 0.003 0.000 1.050 25 K CA 1.138 57.429 56.287 0.008 0.000 0.942 25 K CB -0.182 32.321 32.500 0.006 0.000 0.724 25 K HN 0.634 nan 8.250 nan 0.000 0.446 26 E N 0.796 120.999 120.200 0.004 0.000 2.106 26 E HA -0.179 4.144 4.350 -0.045 0.000 0.192 26 E C 1.755 178.359 176.600 0.008 0.000 0.984 26 E CA 1.161 57.564 56.400 0.005 0.000 0.806 26 E CB 0.090 29.794 29.700 0.007 0.000 0.750 26 E HN 0.472 nan 8.360 nan 0.000 0.458 27 E N 0.588 120.794 120.200 0.011 0.000 2.152 27 E HA -0.144 4.180 4.350 -0.045 0.000 0.192 27 E C 2.094 178.684 176.600 -0.016 0.000 0.983 27 E CA 0.334 56.749 56.400 0.024 0.000 0.818 27 E CB -0.034 29.676 29.700 0.016 0.000 0.758 27 E HN 0.038 nan 8.360 nan 0.000 0.467 28 L N 1.725 122.936 121.223 -0.020 0.000 2.093 28 L HA -0.163 4.150 4.340 -0.045 0.000 0.208 28 L C 2.180 179.016 176.870 -0.056 0.000 1.085 28 L CA 1.793 56.615 54.840 -0.031 0.000 0.755 28 L CB -0.227 41.835 42.059 0.004 0.000 0.904 28 L HN -0.101 nan 8.230 nan 0.000 0.435 29 K N -0.553 119.825 120.400 -0.036 0.000 2.032 29 K HA -0.187 4.106 4.320 -0.045 0.000 0.209 29 K C 2.075 178.635 176.600 -0.067 0.000 1.048 29 K CA 1.958 58.224 56.287 -0.035 0.000 0.927 29 K CB -0.268 32.223 32.500 -0.015 0.000 0.712 29 K HN 0.421 nan 8.250 nan 0.000 0.441 30 L N 0.997 122.175 121.223 -0.075 0.000 2.056 30 L HA -0.175 4.138 4.340 -0.045 0.000 0.207 30 L C 2.583 179.244 176.870 -0.348 0.000 1.078 30 L CA 0.852 55.636 54.840 -0.093 0.000 0.749 30 L CB -0.426 41.661 42.059 0.048 0.000 0.901 30 L HN 0.334 nan 8.230 nan 0.000 0.433 31 L N -0.165 120.691 121.223 -0.611 0.000 1.989 31 L HA -0.259 4.055 4.340 -0.045 0.000 0.211 31 L C 2.534 179.164 176.870 -0.400 0.000 1.071 31 L CA 1.528 55.764 54.840 -1.007 0.000 0.749 31 L CB -0.112 41.548 42.059 -0.664 0.000 0.890 31 L HN 0.174 nan 8.230 nan 0.000 0.431 32 L N -0.698 120.433 121.223 -0.154 0.000 2.017 32 L HA -0.253 4.060 4.340 -0.045 0.000 0.208 32 L C 2.693 179.545 176.870 -0.029 0.000 1.073 32 L CA 1.453 56.297 54.840 0.006 0.000 0.745 32 L CB -0.602 41.473 42.059 0.026 0.000 0.894 32 L HN 0.381 nan 8.230 nan 0.000 0.432 33 Q N -0.732 119.031 119.800 -0.061 0.000 2.135 33 Q HA -0.180 4.133 4.340 -0.045 0.000 0.204 33 Q C 2.133 178.096 176.000 -0.062 0.000 0.981 33 Q CA 2.117 57.894 55.803 -0.043 0.000 0.856 33 Q CB -0.126 28.593 28.738 -0.032 0.000 0.902 33 Q HN 0.534 nan 8.270 nan 0.000 0.425 34 T N 0.399 114.888 114.554 -0.108 0.000 2.770 34 T HA -0.054 4.270 4.350 -0.045 0.000 0.258 34 T C 1.461 176.064 174.700 -0.163 0.000 1.039 34 T CA 0.906 62.952 62.100 -0.091 0.000 1.143 34 T CB 0.019 68.882 68.868 -0.009 0.000 0.866 34 T HN 0.206 nan 8.240 nan 0.000 0.428 35 E N 0.204 120.220 120.200 -0.307 0.000 2.166 35 E HA 0.142 4.465 4.350 -0.045 0.000 0.192 35 E C 0.024 176.092 176.600 -0.886 0.000 0.967 35 E CA 0.599 56.624 56.400 -0.626 0.000 0.840 35 E CB 0.215 29.411 29.700 -0.840 0.000 0.795 35 E HN 0.516 nan 8.360 nan 0.000 0.470 36 F N 1.298 121.226 119.950 -0.037 0.000 2.577 36 F HA 0.240 4.740 4.527 -0.045 0.000 0.342 36 F C -1.704 174.081 175.800 -0.025 0.000 1.479 36 F CA -1.596 56.390 58.000 -0.024 0.000 1.110 36 F CB 1.345 40.330 39.000 -0.024 0.000 1.306 36 F HN -0.101 nan 8.300 nan 0.000 0.554 37 P HA -0.125 nan 4.420 nan 0.000 0.220 37 P C 1.241 178.572 177.300 0.051 0.000 1.148 37 P CA 1.242 64.365 63.100 0.039 0.000 0.803 37 P CB 0.365 32.069 31.700 0.006 0.000 0.782 38 S N -0.736 115.003 115.700 0.066 0.000 2.528 38 S HA 0.082 4.525 4.470 -0.045 0.000 0.219 38 S C 1.780 176.410 174.600 0.050 0.000 0.985 38 S CA -0.137 58.093 58.200 0.050 0.000 0.914 38 S CB -0.764 62.463 63.200 0.045 0.000 0.776 38 S HN 0.102 nan 8.310 nan 0.000 0.526 39 L N 1.203 122.469 121.223 0.072 0.000 1.989 39 L HA -0.126 4.187 4.340 -0.045 0.000 0.211 39 L C 1.973 178.858 176.870 0.025 0.000 1.071 39 L CA 1.570 56.436 54.840 0.044 0.000 0.749 39 L CB -0.336 41.751 42.059 0.046 0.000 0.890 39 L HN 0.350 nan 8.230 nan 0.000 0.431 40 L N -0.546 120.694 121.223 0.028 0.000 2.083 40 L HA -0.244 4.070 4.340 -0.045 0.000 0.209 40 L C 2.634 179.513 176.870 0.015 0.000 1.083 40 L CA 1.183 56.033 54.840 0.018 0.000 0.752 40 L CB -0.417 41.651 42.059 0.016 0.000 0.899 40 L HN 0.223 nan 8.230 nan 0.000 0.433 41 K N -0.153 120.258 120.400 0.018 0.000 2.097 41 K HA -0.119 4.174 4.320 -0.045 0.000 0.206 41 K C 1.978 178.586 176.600 0.012 0.000 1.049 41 K CA 1.351 57.647 56.287 0.015 0.000 0.933 41 K CB -0.346 32.164 32.500 0.016 0.000 0.717 41 K HN 0.410 nan 8.250 nan 0.000 0.442 42 G N 0.472 109.280 108.800 0.013 0.000 2.712 42 G HA2 -0.018 3.916 3.960 -0.045 0.000 0.212 42 G HA3 -0.018 3.916 3.960 -0.045 0.000 0.212 42 G C 0.609 175.513 174.900 0.007 0.000 1.142 42 G CA -0.130 44.976 45.100 0.010 0.000 0.789 42 G HN 0.076 nan 8.290 nan 0.000 0.535 43 M N 1.417 121.022 119.600 0.008 0.000 2.274 43 M HA 0.363 4.816 4.480 -0.045 0.000 0.344 43 M C 0.351 176.657 176.300 0.010 0.000 1.161 43 M CA -0.291 55.014 55.300 0.008 0.000 1.126 43 M CB 1.813 34.418 32.600 0.008 0.000 1.522 43 M HN 0.138 nan 8.290 nan 0.000 0.461 44 S N 0.528 116.236 115.700 0.012 0.000 2.621 44 S HA 0.384 4.827 4.470 -0.045 0.000 0.302 44 S C 0.571 175.185 174.600 0.022 0.000 1.093 44 S CA -0.749 57.459 58.200 0.014 0.000 1.017 44 S CB 1.666 64.872 63.200 0.010 0.000 1.077 44 S HN 0.697 nan 8.310 nan 0.000 0.517 45 T N 1.785 116.352 114.554 0.022 0.000 2.746 45 T HA -0.088 4.236 4.350 -0.045 0.000 0.267 45 T C 1.681 176.406 174.700 0.042 0.000 1.039 45 T CA 1.575 63.692 62.100 0.027 0.000 1.142 45 T CB -0.556 68.325 68.868 0.022 0.000 0.866 45 T HN 0.534 nan 8.240 nan 0.000 0.444 46 L N 1.687 122.936 121.223 0.043 0.000 2.017 46 L HA -0.094 4.219 4.340 -0.045 0.000 0.208 46 L C 1.874 178.800 176.870 0.093 0.000 1.073 46 L CA 1.898 56.776 54.840 0.064 0.000 0.745 46 L CB -0.765 41.319 42.059 0.042 0.000 0.894 46 L HN 0.067 nan 8.230 nan 0.000 0.432 47 D N -0.430 120.008 120.400 0.063 0.000 2.123 47 D HA -0.166 4.447 4.640 -0.045 0.000 0.196 47 D C 2.088 178.459 176.300 0.119 0.000 0.992 47 D CA 1.286 55.333 54.000 0.079 0.000 0.833 47 D CB -0.014 40.807 40.800 0.036 0.000 0.954 47 D HN 0.433 nan 8.370 nan 0.000 0.455 48 E N 0.288 120.534 120.200 0.078 0.000 2.152 48 E HA -0.096 4.227 4.350 -0.045 0.000 0.192 48 E C 2.241 178.882 176.600 0.067 0.000 0.983 48 E CA 0.058 56.497 56.400 0.064 0.000 0.818 48 E CB -0.369 29.352 29.700 0.035 0.000 0.758 48 E HN 0.243 nan 8.360 nan 0.000 0.467 49 L N 0.260 121.530 121.223 0.078 0.000 2.046 49 L HA -0.114 4.199 4.340 -0.045 0.000 0.208 49 L C 2.233 179.157 176.870 0.091 0.000 1.077 49 L CA 1.417 56.297 54.840 0.067 0.000 0.747 49 L CB -0.631 41.471 42.059 0.071 0.000 0.896 49 L HN 0.009 nan 8.230 nan 0.000 0.432 50 F N 0.388 120.349 119.950 0.019 0.000 2.126 50 F HA -0.215 4.284 4.527 -0.047 0.000 0.299 50 F C 2.449 178.260 175.800 0.018 0.000 1.096 50 F CA 1.946 59.962 58.000 0.026 0.000 1.255 50 F CB -0.093 38.922 39.000 0.025 0.000 0.997 50 F HN 0.177 nan 8.300 nan 0.000 0.479 51 E N 0.026 120.306 120.200 0.134 0.000 2.106 51 E HA -0.265 4.058 4.350 -0.045 0.000 0.192 51 E C 2.158 178.728 176.600 -0.050 0.000 0.984 51 E CA 1.270 57.692 56.400 0.036 0.000 0.806 51 E CB -0.420 29.326 29.700 0.078 0.000 0.750 51 E HN 0.618 nan 8.360 nan 0.000 0.458 52 E N 0.807 120.983 120.200 -0.040 0.000 2.085 52 E HA -0.179 4.144 4.350 -0.045 0.000 0.194 52 E C 2.197 178.735 176.600 -0.103 0.000 0.994 52 E CA 0.762 57.128 56.400 -0.058 0.000 0.801 52 E CB 0.040 29.715 29.700 -0.041 0.000 0.743 52 E HN 0.201 nan 8.360 nan 0.000 0.453 53 L N 0.459 121.588 121.223 -0.156 0.000 2.131 53 L HA -0.044 4.269 4.340 -0.045 0.000 0.206 53 L C 1.279 178.012 176.870 -0.229 0.000 1.087 53 L CA 0.338 55.069 54.840 -0.182 0.000 0.767 53 L CB -0.062 41.885 42.059 -0.187 0.000 0.917 53 L HN 0.037 nan 8.230 nan 0.000 0.441 54 D N 0.822 121.016 120.400 -0.343 0.000 2.545 54 D HA 0.004 4.617 4.640 -0.045 0.000 0.227 54 D C 1.125 177.338 176.300 -0.145 0.000 1.150 54 D CA 0.255 54.070 54.000 -0.308 0.000 1.046 54 D CB 0.418 40.955 40.800 -0.439 0.000 1.098 54 D HN 0.049 nan 8.370 nan 0.000 0.502 55 K N 1.125 121.461 120.400 -0.106 0.000 2.097 55 K HA -0.125 4.168 4.320 -0.045 0.000 0.205 55 K C 1.303 177.876 176.600 -0.045 0.000 1.050 55 K CA 0.939 57.186 56.287 -0.067 0.000 0.938 55 K CB 0.059 32.525 32.500 -0.057 0.000 0.718 55 K HN 0.359 nan 8.250 nan 0.000 0.442 56 N N -0.186 118.491 118.700 -0.039 0.000 2.336 56 N HA -0.002 4.712 4.740 -0.045 0.000 0.189 56 N C 0.756 176.261 175.510 -0.009 0.000 1.113 56 N CA 0.787 53.826 53.050 -0.020 0.000 0.858 56 N CB 0.342 38.822 38.487 -0.012 0.000 0.970 56 N HN 0.168 nan 8.380 nan 0.000 0.471 57 G N 1.788 110.582 108.800 -0.011 0.000 2.249 57 G HA2 -0.311 3.623 3.960 -0.045 0.000 0.273 57 G HA3 -0.311 3.623 3.960 -0.045 0.000 0.273 57 G C 0.128 175.050 174.900 0.037 0.000 1.036 57 G CA 0.605 45.714 45.100 0.015 0.000 0.824 57 G HN 0.669 nan 8.290 nan 0.000 0.504 58 D N -1.034 119.389 120.400 0.039 0.000 2.339 58 D HA 0.358 4.972 4.640 -0.045 0.000 0.217 58 D C 1.771 178.130 176.300 0.098 0.000 1.050 58 D CA 0.400 54.432 54.000 0.054 0.000 0.856 58 D CB -0.486 40.336 40.800 0.038 0.000 0.922 58 D HN 1.491 nan 8.370 nan 0.000 0.518 59 G N -0.218 108.680 108.800 0.163 0.000 2.143 59 G HA2 -0.243 3.690 3.960 -0.045 0.000 0.248 59 G HA3 -0.243 3.690 3.960 -0.045 0.000 0.248 59 G C -0.254 174.883 174.900 0.394 0.000 0.991 59 G CA 0.138 45.425 45.100 0.312 0.000 0.689 59 G HN 0.394 nan 8.290 nan 0.000 0.522 60 E N -0.695 119.660 120.200 0.260 0.000 2.293 60 E HA 0.562 4.885 4.350 -0.045 0.000 0.270 60 E C -0.664 175.972 176.600 0.060 0.000 0.879 60 E CA -0.778 55.750 56.400 0.213 0.000 0.756 60 E CB 2.594 32.361 29.700 0.112 0.000 1.208 60 E HN 0.130 nan 8.360 nan 0.000 0.428 61 V N 2.518 122.466 119.914 0.056 0.000 2.347 61 V HA 0.197 4.290 4.120 -0.045 0.000 0.280 61 V C 0.486 176.603 176.094 0.038 0.000 1.021 61 V CA -0.402 61.874 62.300 -0.041 0.000 0.847 61 V CB 1.253 33.039 31.823 -0.062 0.000 0.990 61 V HN 0.748 nan 8.190 nan 0.000 0.444 62 S N 4.579 120.302 115.700 0.038 0.000 2.681 62 S HA 0.360 4.803 4.470 -0.045 0.000 0.270 62 S C 0.890 175.580 174.600 0.150 0.000 1.209 62 S CA -0.316 57.934 58.200 0.083 0.000 0.988 62 S CB 0.721 63.962 63.200 0.068 0.000 1.006 62 S HN 0.527 nan 8.310 nan 0.000 0.558 63 F N 2.369 122.333 119.950 0.024 0.000 2.126 63 F HA -0.093 4.412 4.527 -0.037 0.000 0.299 63 F C 2.468 178.336 175.800 0.112 0.000 1.096 63 F CA 2.094 60.134 58.000 0.067 0.000 1.255 63 F CB -0.534 38.485 39.000 0.032 0.000 0.997 63 F HN 0.765 nan 8.300 nan 0.000 0.479 64 E N 0.255 120.456 120.200 0.002 0.000 2.110 64 E HA -0.240 4.083 4.350 -0.045 0.000 0.193 64 E C 1.917 178.456 176.600 -0.103 0.000 0.988 64 E CA 1.642 57.981 56.400 -0.103 0.000 0.804 64 E CB -0.985 28.711 29.700 -0.008 0.000 0.745 64 E HN 0.584 nan 8.360 nan 0.000 0.458 65 E N 0.224 120.402 120.200 -0.037 0.000 2.110 65 E HA -0.110 4.213 4.350 -0.045 0.000 0.193 65 E C 1.815 178.394 176.600 -0.034 0.000 0.988 65 E CA 0.735 57.108 56.400 -0.046 0.000 0.804 65 E CB -0.314 29.359 29.700 -0.044 0.000 0.745 65 E HN 0.237 nan 8.360 nan 0.000 0.458 66 F N 1.715 121.566 119.950 -0.166 0.000 2.293 66 F HA -0.186 4.338 4.527 -0.005 0.000 0.300 66 F C 2.226 177.901 175.800 -0.209 0.000 1.086 66 F CA 0.772 58.681 58.000 -0.152 0.000 1.375 66 F CB 0.277 39.231 39.000 -0.077 0.000 1.045 66 F HN -0.077 nan 8.300 nan 0.000 0.516 67 Q N 0.186 119.815 119.800 -0.285 0.000 2.181 67 Q HA -0.169 4.144 4.340 -0.045 0.000 0.205 67 Q C 2.540 178.374 176.000 -0.276 0.000 0.980 67 Q CA 1.471 57.072 55.803 -0.336 0.000 0.862 67 Q CB -1.029 27.527 28.738 -0.302 0.000 0.905 67 Q HN 0.383 nan 8.270 nan 0.000 0.429 68 V N 0.953 120.729 119.914 -0.230 0.000 2.324 68 V HA -0.257 3.836 4.120 -0.045 0.000 0.250 68 V C 2.253 178.206 176.094 -0.235 0.000 1.060 68 V CA 1.733 63.918 62.300 -0.191 0.000 1.042 68 V CB -0.624 31.111 31.823 -0.147 0.000 0.650 68 V HN 0.255 nan 8.190 nan 0.000 0.450 69 L N -0.481 120.527 121.223 -0.358 0.000 2.179 69 L HA 0.013 4.326 4.340 -0.045 0.000 0.208 69 L C 2.252 178.880 176.870 -0.403 0.000 1.096 69 L CA 1.479 56.084 54.840 -0.392 0.000 0.779 69 L CB -0.286 41.454 42.059 -0.532 0.000 0.922 69 L HN 0.102 nan 8.230 nan 0.000 0.443 70 V N -0.282 119.340 119.914 -0.485 0.000 2.407 70 V HA -0.280 3.813 4.120 -0.045 0.000 0.248 70 V C 2.467 178.459 176.094 -0.170 0.000 1.055 70 V CA 1.908 64.028 62.300 -0.301 0.000 1.049 70 V CB -0.625 31.061 31.823 -0.228 0.000 0.662 70 V HN 0.443 nan 8.190 nan 0.000 0.455 71 K N -0.141 120.161 120.400 -0.163 0.000 2.288 71 K HA -0.127 4.166 4.320 -0.045 0.000 0.201 71 K C 2.146 178.693 176.600 -0.089 0.000 1.048 71 K CA 0.842 57.066 56.287 -0.105 0.000 0.956 71 K CB -0.054 32.388 32.500 -0.097 0.000 0.746 71 K HN 0.360 nan 8.250 nan 0.000 0.461 72 K N 1.460 121.796 120.400 -0.107 0.000 2.243 72 K HA -0.022 4.271 4.320 -0.045 0.000 0.201 72 K C 1.621 178.181 176.600 -0.067 0.000 1.051 72 K CA 0.860 57.097 56.287 -0.082 0.000 0.970 72 K CB 0.284 32.728 32.500 -0.094 0.000 0.755 72 K HN 0.247 nan 8.250 nan 0.000 0.465 73 I N -3.301 117.223 120.570 -0.075 0.000 4.240 73 I HA 0.283 4.427 4.170 -0.045 0.000 0.331 73 I C 0.014 176.111 176.117 -0.033 0.000 1.381 73 I CA -0.687 60.583 61.300 -0.049 0.000 1.136 73 I CB 1.131 39.103 38.000 -0.048 0.000 1.137 73 I HN -0.112 nan 8.210 nan 0.000 0.411 74 S N 0.500 116.178 115.700 -0.037 0.000 2.570 74 S HA 0.554 4.997 4.470 -0.045 0.000 0.286 74 S C -0.812 173.779 174.600 -0.015 0.000 1.099 74 S CA -0.399 57.791 58.200 -0.017 0.000 0.913 74 S CB 2.113 65.308 63.200 -0.009 0.000 1.085 74 S HN 0.265 nan 8.310 nan 0.000 0.480 75 Q N 0.000 119.797 119.800 -0.004 0.000 2.315 75 Q HA 0.000 4.313 4.340 -0.045 0.000 0.214 75 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 75 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 75 Q HN 0.000 nan 8.270 nan 0.000 0.481