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 3pyq_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAVQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.295 176.300 -0.008 0.000 0.893 8 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 8 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 9 N N 5.018 123.714 118.700 -0.007 0.000 2.383 9 N HA -0.018 4.722 4.740 0.000 0.000 0.295 9 N C -0.277 175.231 175.510 -0.005 0.000 1.281 9 N CA 0.307 53.352 53.050 -0.008 0.000 1.048 9 N CB 0.175 38.658 38.487 -0.006 0.000 1.455 9 N HN 0.141 nan 8.380 nan 0.000 0.488 10 L N 1.332 122.551 121.223 -0.006 0.000 2.410 10 L HA 0.116 4.456 4.340 0.000 0.000 0.273 10 L C 0.625 177.495 176.870 0.001 0.000 1.152 10 L CA 0.378 55.217 54.840 -0.002 0.000 0.855 10 L CB 0.561 42.618 42.059 -0.003 0.000 1.129 10 L HN 0.415 nan 8.230 nan 0.000 0.463 11 S N 4.340 120.043 115.700 0.005 0.000 2.942 11 S HA 0.114 4.584 4.470 0.000 0.000 0.244 11 S C 1.629 176.239 174.600 0.017 0.000 1.011 11 S CA 0.409 58.615 58.200 0.010 0.000 1.102 11 S CB -0.427 62.779 63.200 0.010 0.000 0.812 11 S HN 0.834 nan 8.310 nan 0.000 0.486 12 A N 0.703 123.533 122.820 0.016 0.000 2.172 12 A HA 0.015 4.335 4.320 0.000 0.000 0.216 12 A C 1.753 179.365 177.584 0.048 0.000 1.154 12 A CA 0.736 52.788 52.037 0.026 0.000 0.701 12 A CB -0.329 18.682 19.000 0.019 0.000 0.789 12 A HN 0.466 nan 8.150 nan 0.000 0.465 13 L N 0.217 121.464 121.223 0.039 0.000 2.042 13 L HA -0.208 4.132 4.340 0.000 0.000 0.210 13 L C 2.347 179.272 176.870 0.091 0.000 1.076 13 L CA 2.291 57.171 54.840 0.068 0.000 0.749 13 L CB -0.839 41.241 42.059 0.035 0.000 0.893 13 L HN 0.502 nan 8.230 nan 0.000 0.432 14 K N -0.728 119.704 120.400 0.054 0.000 2.074 14 K HA -0.224 4.096 4.320 0.000 0.000 0.209 14 K C 2.345 178.971 176.600 0.044 0.000 1.048 14 K CA 1.268 57.580 56.287 0.041 0.000 0.926 14 K CB 0.039 32.555 32.500 0.026 0.000 0.713 14 K HN 0.097 nan 8.250 nan 0.000 0.444 15 R N -0.152 120.379 120.500 0.053 0.000 2.092 15 R HA -0.103 4.237 4.340 0.000 0.000 0.231 15 R C 2.311 178.650 176.300 0.064 0.000 1.119 15 R CA 1.250 57.379 56.100 0.048 0.000 0.970 15 R CB -0.855 29.473 30.300 0.047 0.000 0.864 15 R HN 0.533 nan 8.270 nan 0.000 0.440 16 H N 0.939 120.011 119.070 0.002 0.000 2.307 16 H HA 0.014 4.570 4.556 0.000 0.000 0.303 16 H C 1.688 177.017 175.328 0.002 0.000 1.073 16 H CA 1.448 57.497 56.048 0.002 0.000 1.338 16 H CB 0.289 30.052 29.762 0.002 0.000 1.389 16 H HN 0.039 nan 8.280 nan 0.000 0.503 17 R N 0.328 120.858 120.500 0.050 0.000 2.159 17 R HA -0.123 4.217 4.340 0.000 0.000 0.237 17 R C 2.638 178.904 176.300 -0.057 0.000 1.131 17 R CA 1.363 57.457 56.100 -0.010 0.000 0.982 17 R CB -0.049 30.281 30.300 0.051 0.000 0.868 17 R HN 0.564 nan 8.270 nan 0.000 0.453 18 Q N -0.107 119.670 119.800 -0.039 0.000 2.083 18 Q HA -0.117 4.223 4.340 0.000 0.000 0.198 18 Q C 2.273 178.233 176.000 -0.067 0.000 0.969 18 Q CA 1.789 57.569 55.803 -0.038 0.000 0.838 18 Q CB 0.028 28.757 28.738 -0.015 0.000 0.900 18 Q HN 0.394 nan 8.270 nan 0.000 0.436 19 S N 0.596 116.234 115.700 -0.104 0.000 2.419 19 S HA -0.111 4.359 4.470 0.000 0.000 0.233 19 S C 1.955 176.468 174.600 -0.144 0.000 1.016 19 S CA 0.638 58.767 58.200 -0.118 0.000 0.974 19 S CB -0.456 62.663 63.200 -0.135 0.000 0.786 19 S HN 0.248 nan 8.310 nan 0.000 0.492 20 L N 1.099 122.203 121.223 -0.198 0.000 1.976 20 L HA -0.113 4.227 4.340 0.000 0.000 0.209 20 L C 2.878 179.699 176.870 -0.082 0.000 1.071 20 L CA 1.797 56.545 54.840 -0.152 0.000 0.746 20 L CB -0.581 41.389 42.059 -0.148 0.000 0.890 20 L HN 0.304 nan 8.230 nan 0.000 0.432 21 K N -0.238 120.123 120.400 -0.065 0.000 2.063 21 K HA -0.222 4.098 4.320 0.000 0.000 0.208 21 K C 2.287 178.864 176.600 -0.038 0.000 1.048 21 K CA 1.418 57.681 56.287 -0.041 0.000 0.928 21 K CB -0.198 32.284 32.500 -0.030 0.000 0.713 21 K HN 0.137 nan 8.250 nan 0.000 0.442 22 R N 1.007 121.481 120.500 -0.043 0.000 2.073 22 R HA -0.103 4.237 4.340 0.000 0.000 0.234 22 R C 2.399 178.678 176.300 -0.036 0.000 1.134 22 R CA 1.411 57.490 56.100 -0.035 0.000 0.952 22 R CB -0.111 30.169 30.300 -0.034 0.000 0.850 22 R HN 0.110 nan 8.270 nan 0.000 0.433 23 R N 0.333 120.806 120.500 -0.045 0.000 2.132 23 R HA -0.204 4.136 4.340 0.000 0.000 0.233 23 R C 1.971 178.252 176.300 -0.032 0.000 1.125 23 R CA 1.999 58.075 56.100 -0.039 0.000 0.914 23 R CB -0.577 29.694 30.300 -0.049 0.000 0.845 23 R HN 0.181 nan 8.270 nan 0.000 0.431 24 L N 1.013 122.217 121.223 -0.032 0.000 2.051 24 L HA -0.241 4.099 4.340 0.000 0.000 0.214 24 L C 2.710 179.567 176.870 -0.023 0.000 1.076 24 L CA 2.040 56.866 54.840 -0.024 0.000 0.758 24 L CB -1.330 40.715 42.059 -0.023 0.000 0.890 24 L HN 0.423 nan 8.230 nan 0.000 0.433 25 R N 0.908 121.393 120.500 -0.025 0.000 2.096 25 R HA -0.182 4.158 4.340 0.000 0.000 0.229 25 R C 2.085 178.370 176.300 -0.025 0.000 1.134 25 R CA 2.182 58.268 56.100 -0.023 0.000 0.917 25 R CB -0.253 30.033 30.300 -0.024 0.000 0.832 25 R HN 0.667 nan 8.270 nan 0.000 0.430 26 N N 0.139 118.822 118.700 -0.029 0.000 2.309 26 N HA -0.185 4.555 4.740 0.000 0.000 0.182 26 N C 1.749 177.242 175.510 -0.028 0.000 1.018 26 N CA 0.623 53.653 53.050 -0.033 0.000 0.876 26 N CB -0.238 38.226 38.487 -0.039 0.000 0.972 26 N HN 0.236 nan 8.380 nan 0.000 0.434 27 K N 1.469 121.854 120.400 -0.024 0.000 2.057 27 K HA -0.099 4.221 4.320 0.000 0.000 0.207 27 K C 2.169 178.758 176.600 -0.018 0.000 1.049 27 K CA 1.346 57.621 56.287 -0.020 0.000 0.931 27 K CB -0.173 32.316 32.500 -0.018 0.000 0.714 27 K HN 0.227 nan 8.250 nan 0.000 0.440 28 A N 1.680 124.489 122.820 -0.018 0.000 1.877 28 A HA -0.155 4.165 4.320 0.000 0.000 0.216 28 A C 1.966 179.540 177.584 -0.017 0.000 1.186 28 A CA 1.565 53.593 52.037 -0.016 0.000 0.620 28 A CB -0.324 18.667 19.000 -0.015 0.000 0.822 28 A HN 0.295 nan 8.150 nan 0.000 0.443 29 K N -0.673 119.715 120.400 -0.021 0.000 2.148 29 K HA -0.133 4.187 4.320 0.000 0.000 0.204 29 K C 2.107 178.694 176.600 -0.023 0.000 1.050 29 K CA 1.371 57.644 56.287 -0.023 0.000 0.942 29 K CB -0.079 32.404 32.500 -0.028 0.000 0.724 29 K HN 0.287 nan 8.250 nan 0.000 0.446 30 K N 1.527 121.913 120.400 -0.023 0.000 2.057 30 K HA -0.101 4.219 4.320 0.000 0.000 0.206 30 K C 2.000 178.590 176.600 -0.016 0.000 1.050 30 K CA 2.027 58.301 56.287 -0.022 0.000 0.935 30 K CB -0.367 32.120 32.500 -0.022 0.000 0.715 30 K HN 0.113 nan 8.250 nan 0.000 0.439 31 S N -0.367 115.325 115.700 -0.014 0.000 2.428 31 S HA 0.012 4.482 4.470 0.000 0.000 0.230 31 S C 2.169 176.762 174.600 -0.011 0.000 1.014 31 S CA 0.750 58.943 58.200 -0.011 0.000 0.957 31 S CB -0.405 62.789 63.200 -0.010 0.000 0.784 31 S HN 0.319 nan 8.310 nan 0.000 0.499 32 A N 2.448 125.261 122.820 -0.012 0.000 1.972 32 A HA 0.044 4.364 4.320 0.000 0.000 0.219 32 A C 2.152 179.730 177.584 -0.011 0.000 1.169 32 A CA 1.409 53.440 52.037 -0.011 0.000 0.635 32 A CB -0.678 18.315 19.000 -0.012 0.000 0.810 32 A HN 0.524 nan 8.150 nan 0.000 0.446 33 I N 0.161 120.724 120.570 -0.013 0.000 2.179 33 I HA -0.238 3.933 4.170 0.000 0.000 0.242 33 I C 2.207 178.319 176.117 -0.009 0.000 1.088 33 I CA 1.687 62.980 61.300 -0.012 0.000 1.357 33 I CB -1.504 36.487 38.000 -0.014 0.000 1.051 33 I HN 0.366 nan 8.210 nan 0.000 0.409 34 K N 0.913 121.308 120.400 -0.009 0.000 1.991 34 K HA -0.173 4.147 4.320 0.000 0.000 0.212 34 K C 2.123 178.720 176.600 -0.006 0.000 1.049 34 K CA 2.402 58.684 56.287 -0.007 0.000 0.932 34 K CB -0.707 31.790 32.500 -0.007 0.000 0.717 34 K HN 0.496 nan 8.250 nan 0.000 0.441 35 T N 0.748 115.299 114.554 -0.006 0.000 2.759 35 T HA -0.113 4.237 4.350 0.000 0.000 0.269 35 T C 1.899 176.596 174.700 -0.005 0.000 1.042 35 T CA 0.864 62.961 62.100 -0.005 0.000 1.140 35 T CB -0.201 68.664 68.868 -0.005 0.000 0.864 35 T HN -0.050 nan 8.240 nan 0.000 0.455 36 L N 1.332 122.552 121.223 -0.005 0.000 2.056 36 L HA 0.049 4.389 4.340 0.000 0.000 0.207 36 L C 2.972 179.840 176.870 -0.004 0.000 1.078 36 L CA 1.462 56.299 54.840 -0.005 0.000 0.749 36 L CB -1.586 40.470 42.059 -0.006 0.000 0.901 36 L HN 0.365 nan 8.230 nan 0.000 0.433 37 S N -0.025 115.672 115.700 -0.005 0.000 2.370 37 S HA -0.201 4.269 4.470 0.000 0.000 0.226 37 S C 1.917 176.515 174.600 -0.003 0.000 1.033 37 S CA 1.334 59.531 58.200 -0.004 0.000 1.011 37 S CB -0.066 63.132 63.200 -0.004 0.000 0.852 37 S HN 0.413 nan 8.310 nan 0.000 0.457 38 K N 1.237 121.635 120.400 -0.003 0.000 2.025 38 K HA -0.026 4.294 4.320 0.000 0.000 0.207 38 K C 2.205 178.803 176.600 -0.003 0.000 1.049 38 K CA 1.027 57.312 56.287 -0.003 0.000 0.933 38 K CB -0.133 32.365 32.500 -0.003 0.000 0.714 38 K HN 0.173 nan 8.250 nan 0.000 0.438 39 K N 0.687 121.085 120.400 -0.003 0.000 2.280 39 K HA -0.116 4.204 4.320 0.000 0.000 0.202 39 K C 1.931 178.529 176.600 -0.002 0.000 1.047 39 K CA 1.010 57.295 56.287 -0.003 0.000 0.942 39 K CB 0.010 32.508 32.500 -0.003 0.000 0.739 39 K HN 0.172 nan 8.250 nan 0.000 0.457 40 A N 0.352 123.170 122.820 -0.002 0.000 1.840 40 A HA -0.078 4.242 4.320 0.000 0.000 0.214 40 A C 2.149 179.732 177.584 -0.002 0.000 1.198 40 A CA 1.301 53.337 52.037 -0.002 0.000 0.608 40 A CB -0.671 18.328 19.000 -0.002 0.000 0.839 40 A HN 0.116 nan 8.150 nan 0.000 0.443 41 V N 0.582 120.495 119.914 -0.002 0.000 2.469 41 V HA -0.308 3.812 4.120 0.000 0.000 0.251 41 V C 2.755 178.848 176.094 -0.001 0.000 1.064 41 V CA 2.469 64.768 62.300 -0.001 0.000 1.066 41 V CB -0.884 30.938 31.823 -0.001 0.000 0.667 41 V HN 0.762 nan 8.190 nan 0.000 0.461 42 Q N 0.791 120.590 119.800 -0.001 0.000 1.975 42 Q HA -0.199 4.142 4.340 0.000 0.000 0.205 42 Q C 2.003 178.002 176.000 -0.001 0.000 0.990 42 Q CA 2.180 57.982 55.803 -0.001 0.000 0.845 42 Q CB -0.679 28.058 28.738 -0.002 0.000 0.913 42 Q HN 0.599 nan 8.270 nan 0.000 0.420 43 L N 0.056 121.278 121.223 -0.001 0.000 2.191 43 L HA -0.095 4.245 4.340 0.000 0.000 0.212 43 L C 2.416 179.285 176.870 -0.001 0.000 1.103 43 L CA 0.815 55.654 54.840 -0.001 0.000 0.769 43 L CB -0.834 41.224 42.059 -0.001 0.000 0.908 43 L HN 0.345 nan 8.230 nan 0.000 0.438 44 A N -0.648 122.171 122.820 -0.001 0.000 1.930 44 A HA -0.208 4.112 4.320 0.000 0.000 0.217 44 A C 2.351 179.934 177.584 -0.001 0.000 1.175 44 A CA 1.347 53.384 52.037 -0.001 0.000 0.627 44 A CB -0.352 18.648 19.000 -0.001 0.000 0.815 44 A HN 0.351 nan 8.150 nan 0.000 0.443 45 Q N -0.327 119.473 119.800 -0.001 0.000 2.163 45 Q HA -0.112 4.228 4.340 0.000 0.000 0.198 45 Q C 1.916 177.915 176.000 -0.001 0.000 0.954 45 Q CA 1.507 57.309 55.803 -0.001 0.000 0.851 45 Q CB -0.225 28.513 28.738 -0.001 0.000 0.928 45 Q HN 0.821 nan 8.270 nan 0.000 0.459 46 E N -0.995 119.205 120.200 -0.001 0.000 2.187 46 E HA -0.202 4.148 4.350 0.000 0.000 0.199 46 E C 0.666 177.265 176.600 -0.001 0.000 1.004 46 E CA 1.301 57.701 56.400 -0.001 0.000 0.813 46 E CB -0.025 29.675 29.700 -0.001 0.000 0.736 46 E HN 0.564 nan 8.360 nan 0.000 0.468 47 G N -0.018 108.782 108.800 -0.001 0.000 2.296 47 G HA2 -0.175 3.785 3.960 0.000 0.000 0.188 47 G HA3 -0.175 3.785 3.960 0.000 0.000 0.188 47 G C -0.037 174.862 174.900 -0.001 0.000 1.000 47 G CA -0.009 45.091 45.100 -0.001 0.000 0.672 47 G HN 0.153 nan 8.290 nan 0.000 0.483 48 K N 0.151 120.550 120.400 -0.001 0.000 2.107 48 K HA 0.738 5.058 4.320 0.000 0.000 0.251 48 K C 1.009 177.608 176.600 -0.001 0.000 1.012 48 K CA 0.155 56.442 56.287 -0.001 0.000 0.920 48 K CB 1.671 34.171 32.500 -0.001 0.000 1.033 48 K HN 0.362 nan 8.250 nan 0.000 0.478 49 A N 0.893 123.713 122.820 -0.001 0.000 1.852 49 A HA -0.050 4.270 4.320 0.000 0.000 0.205 49 A C 1.836 179.420 177.584 -0.001 0.000 1.757 49 A CA 0.120 52.157 52.037 -0.001 0.000 1.088 49 A CB -0.302 18.698 19.000 -0.001 0.000 1.079 49 A HN 0.870 nan 8.150 nan 0.000 0.524 50 E N 1.571 121.770 120.200 -0.001 0.000 2.077 50 E HA -0.255 4.095 4.350 0.000 0.000 0.193 50 E C 1.510 178.109 176.600 -0.001 0.000 0.989 50 E CA 1.622 58.022 56.400 -0.001 0.000 0.800 50 E CB -0.545 29.154 29.700 -0.001 0.000 0.746 50 E HN 0.780 nan 8.360 nan 0.000 0.452 51 E N 0.963 121.162 120.200 -0.001 0.000 2.230 51 E HA 0.050 4.400 4.350 0.000 0.000 0.192 51 E C 2.206 178.805 176.600 -0.001 0.000 0.987 51 E CA 0.562 56.961 56.400 -0.001 0.000 0.841 51 E CB -0.074 29.626 29.700 -0.001 0.000 0.783 51 E HN 0.331 nan 8.360 nan 0.000 0.481 52 A N 2.275 125.095 122.820 -0.001 0.000 1.877 52 A HA -0.117 4.203 4.320 0.000 0.000 0.216 52 A C 2.300 179.883 177.584 -0.001 0.000 1.186 52 A CA 1.123 53.160 52.037 -0.001 0.000 0.620 52 A CB -0.748 18.251 19.000 -0.001 0.000 0.822 52 A HN 0.197 nan 8.150 nan 0.000 0.443 53 L N -0.583 120.639 121.223 -0.001 0.000 2.056 53 L HA -0.187 4.153 4.340 0.000 0.000 0.207 53 L C 2.613 179.482 176.870 -0.001 0.000 1.078 53 L CA 1.823 56.662 54.840 -0.001 0.000 0.749 53 L CB -0.419 41.640 42.059 -0.001 0.000 0.901 53 L HN 0.507 nan 8.230 nan 0.000 0.433 54 K N 0.708 121.107 120.400 -0.001 0.000 2.020 54 K HA -0.252 4.068 4.320 0.000 0.000 0.212 54 K C 2.062 178.661 176.600 -0.002 0.000 1.050 54 K CA 1.894 58.180 56.287 -0.002 0.000 0.929 54 K CB -0.138 32.361 32.500 -0.002 0.000 0.714 54 K HN 0.060 nan 8.250 nan 0.000 0.443 55 I N 1.452 122.021 120.570 -0.002 0.000 2.226 55 I HA -0.247 3.923 4.170 0.000 0.000 0.245 55 I C 2.455 178.570 176.117 -0.003 0.000 1.100 55 I CA 1.227 62.526 61.300 -0.003 0.000 1.374 55 I CB -0.382 37.617 38.000 -0.003 0.000 1.057 55 I HN 0.371 nan 8.210 nan 0.000 0.413 56 M N -0.267 119.332 119.600 -0.002 0.000 2.202 56 M HA -0.274 4.206 4.480 0.000 0.000 0.262 56 M C 2.378 178.677 176.300 -0.002 0.000 1.063 56 M CA 1.682 56.981 55.300 -0.002 0.000 1.097 56 M CB -0.154 32.445 32.600 -0.002 0.000 1.382 56 M HN 0.098 nan 8.290 nan 0.000 0.413 57 R N 0.266 120.764 120.500 -0.002 0.000 2.064 57 R HA -0.130 4.210 4.340 0.000 0.000 0.228 57 R C 2.244 178.542 176.300 -0.003 0.000 1.144 57 R CA 1.940 58.038 56.100 -0.002 0.000 0.932 57 R CB -0.510 29.789 30.300 -0.002 0.000 0.833 57 R HN 0.302 nan 8.270 nan 0.000 0.429 58 K N 0.089 120.487 120.400 -0.003 0.000 2.152 58 K HA -0.141 4.179 4.320 0.000 0.000 0.206 58 K C 1.842 178.439 176.600 -0.005 0.000 1.048 58 K CA 1.453 57.737 56.287 -0.004 0.000 0.933 58 K CB -0.073 32.425 32.500 -0.004 0.000 0.721 58 K HN 0.235 nan 8.250 nan 0.000 0.447 59 A N 1.440 124.257 122.820 -0.005 0.000 1.841 59 A HA -0.185 4.135 4.320 0.000 0.000 0.214 59 A C 2.078 179.658 177.584 -0.006 0.000 1.195 59 A CA 1.529 53.563 52.037 -0.006 0.000 0.611 59 A CB -0.725 18.272 19.000 -0.005 0.000 0.835 59 A HN 0.477 nan 8.150 nan 0.000 0.443 60 E N 0.387 120.585 120.200 -0.004 0.000 2.147 60 E HA -0.224 4.126 4.350 0.000 0.000 0.199 60 E C 2.213 178.811 176.600 -0.004 0.000 1.005 60 E CA 1.645 58.043 56.400 -0.003 0.000 0.810 60 E CB -0.227 29.472 29.700 -0.002 0.000 0.736 60 E HN 0.525 nan 8.360 nan 0.000 0.460 61 S N 0.253 115.950 115.700 -0.004 0.000 2.338 61 S HA -0.108 4.362 4.470 0.000 0.000 0.218 61 S C 2.248 176.843 174.600 -0.008 0.000 1.032 61 S CA 1.023 59.220 58.200 -0.005 0.000 0.999 61 S CB -0.429 62.768 63.200 -0.005 0.000 0.905 61 S HN 0.416 nan 8.310 nan 0.000 0.439 62 L N 0.933 122.150 121.223 -0.009 0.000 2.261 62 L HA -0.080 4.260 4.340 0.000 0.000 0.216 62 L C 2.152 179.012 176.870 -0.017 0.000 1.114 62 L CA 0.980 55.812 54.840 -0.013 0.000 0.777 62 L CB -0.343 41.708 42.059 -0.013 0.000 0.910 62 L HN 0.464 nan 8.230 nan 0.000 0.440 63 I N -0.391 120.170 120.570 -0.014 0.000 2.113 63 I HA -0.342 3.828 4.170 0.000 0.000 0.238 63 I C 1.995 178.100 176.117 -0.019 0.000 1.070 63 I CA 1.668 62.959 61.300 -0.016 0.000 1.332 63 I CB -0.485 37.509 38.000 -0.009 0.000 1.044 63 I HN 0.307 nan 8.210 nan 0.000 0.402 64 D N 0.790 121.183 120.400 -0.011 0.000 2.219 64 D HA -0.141 4.499 4.640 0.000 0.000 0.205 64 D C 2.073 178.364 176.300 -0.016 0.000 0.970 64 D CA 0.805 54.800 54.000 -0.008 0.000 0.851 64 D CB -0.128 40.672 40.800 -0.000 0.000 0.943 64 D HN 0.293 nan 8.370 nan 0.000 0.488 65 K N 1.288 121.677 120.400 -0.019 0.000 1.978 65 K HA -0.098 4.222 4.320 0.000 0.000 0.214 65 K C 2.112 178.689 176.600 -0.040 0.000 1.049 65 K CA 1.076 57.349 56.287 -0.023 0.000 0.939 65 K CB -0.562 31.926 32.500 -0.020 0.000 0.721 65 K HN 0.057 nan 8.250 nan 0.000 0.441 66 A N 0.997 123.787 122.820 -0.051 0.000 2.172 66 A HA 0.037 4.357 4.320 0.000 0.000 0.216 66 A C 2.188 179.691 177.584 -0.135 0.000 1.154 66 A CA 1.495 53.483 52.037 -0.081 0.000 0.701 66 A CB -0.380 18.578 19.000 -0.070 0.000 0.789 66 A HN 0.339 nan 8.150 nan 0.000 0.465 67 A N 0.180 122.939 122.820 -0.101 0.000 2.015 67 A HA -0.083 4.237 4.320 0.000 0.000 0.219 67 A C 2.046 179.552 177.584 -0.130 0.000 1.163 67 A CA 1.501 53.468 52.037 -0.116 0.000 0.646 67 A CB -0.264 18.724 19.000 -0.021 0.000 0.806 67 A HN 0.554 nan 8.150 nan 0.000 0.448 68 K N -0.011 120.349 120.400 -0.067 0.000 2.001 68 K HA 0.000 4.320 4.320 0.000 0.000 0.208 68 K C 1.510 178.089 176.600 -0.035 0.000 1.048 68 K CA 0.707 56.995 56.287 0.003 0.000 0.932 68 K CB -0.557 31.945 32.500 0.005 0.000 0.715 68 K HN 0.430 nan 8.250 nan 0.000 0.437 69 G N 0.327 109.055 108.800 -0.119 0.000 2.647 69 G HA2 -0.062 3.898 3.960 0.000 0.000 0.271 69 G HA3 -0.062 3.898 3.960 0.000 0.000 0.271 69 G C 0.417 175.164 174.900 -0.255 0.000 1.300 69 G CA -0.386 44.647 45.100 -0.112 0.000 0.997 69 G HN 0.131 nan 8.290 nan 0.000 0.533 70 S N -0.606 115.040 115.700 -0.089 0.000 2.607 70 S HA 0.014 4.484 4.470 0.000 0.000 0.224 70 S C 1.898 176.438 174.600 -0.099 0.000 0.969 70 S CA 0.760 58.954 58.200 -0.011 0.000 0.927 70 S CB -0.185 63.053 63.200 0.064 0.000 0.772 70 S HN 0.638 nan 8.310 nan 0.000 0.533 71 T N 2.361 116.802 114.554 -0.188 0.000 5.270 71 T HA 0.056 4.406 4.350 0.000 0.000 0.226 71 T C 0.728 175.341 174.700 -0.146 0.000 0.799 71 T CA -0.056 61.965 62.100 -0.132 0.000 2.020 71 T CB -0.334 68.465 68.868 -0.115 0.000 1.350 71 T HN 0.242 nan 8.240 nan 0.000 0.268 72 L N 2.233 123.374 121.223 -0.138 0.000 2.433 72 L HA 0.149 4.489 4.340 0.000 0.000 0.275 72 L C 0.159 176.951 176.870 -0.130 0.000 1.128 72 L CA -0.118 54.671 54.840 -0.086 0.000 0.875 72 L CB 0.089 42.114 42.059 -0.055 0.000 1.171 72 L HN 0.481 nan 8.230 nan 0.000 0.463 73 H N 4.782 123.850 119.070 -0.002 0.000 3.315 73 H HA 0.553 5.109 4.556 0.000 0.000 0.280 73 H C -0.145 175.182 175.328 -0.002 0.000 1.664 73 H CA -0.583 55.464 56.048 -0.002 0.000 1.531 73 H CB 1.080 30.840 29.762 -0.002 0.000 1.673 73 H HN 0.464 nan 8.280 nan 0.000 0.857 74 K N -0.147 120.366 120.400 0.189 0.000 1.903 74 K HA -0.218 4.102 4.320 0.000 0.000 0.489 74 K C 0.893 177.530 176.600 0.060 0.000 1.748 74 K CA 1.126 57.456 56.287 0.073 0.000 0.898 74 K CB -1.233 31.296 32.500 0.049 0.000 1.381 74 K HN 0.886 nan 8.250 nan 0.000 0.745 75 N N 0.830 119.551 118.700 0.035 0.000 2.550 75 N HA -0.014 4.726 4.740 0.000 0.000 0.186 75 N C 1.348 176.873 175.510 0.025 0.000 1.110 75 N CA 1.311 54.376 53.050 0.026 0.000 0.912 75 N CB -0.351 38.146 38.487 0.016 0.000 0.968 75 N HN 0.559 nan 8.380 nan 0.000 0.448 76 A N 0.654 123.492 122.820 0.031 0.000 2.076 76 A HA 0.129 4.449 4.320 0.000 0.000 0.220 76 A C 2.397 179.991 177.584 0.018 0.000 1.160 76 A CA 1.453 53.505 52.037 0.024 0.000 0.653 76 A CB -0.629 18.388 19.000 0.028 0.000 0.801 76 A HN 0.471 nan 8.150 nan 0.000 0.455 77 A N -0.362 122.472 122.820 0.024 0.000 1.929 77 A HA 0.298 4.618 4.320 0.000 0.000 0.216 77 A C 2.426 180.017 177.584 0.011 0.000 1.176 77 A CA 1.588 53.633 52.037 0.014 0.000 0.628 77 A CB -0.749 18.263 19.000 0.021 0.000 0.816 77 A HN 0.909 nan 8.150 nan 0.000 0.444 78 A N -0.227 122.601 122.820 0.014 0.000 1.897 78 A HA -0.091 4.229 4.320 0.000 0.000 0.215 78 A C 2.199 179.787 177.584 0.007 0.000 1.181 78 A CA 1.326 53.370 52.037 0.010 0.000 0.620 78 A CB -0.482 18.525 19.000 0.011 0.000 0.821 78 A HN 0.485 nan 8.150 nan 0.000 0.443 79 R N -0.672 119.833 120.500 0.008 0.000 2.113 79 R HA -0.181 4.159 4.340 0.000 0.000 0.244 79 R C 2.502 178.804 176.300 0.004 0.000 1.142 79 R CA 1.748 57.852 56.100 0.006 0.000 0.953 79 R CB -0.283 30.021 30.300 0.007 0.000 0.860 79 R HN 0.407 nan 8.270 nan 0.000 0.438 80 R N 0.851 121.353 120.500 0.003 0.000 2.082 80 R HA -0.138 4.202 4.340 0.000 0.000 0.234 80 R C 2.167 178.467 176.300 0.000 0.000 1.136 80 R CA 1.607 57.707 56.100 0.001 0.000 0.935 80 R CB -0.578 29.721 30.300 -0.002 0.000 0.842 80 R HN 0.297 nan 8.270 nan 0.000 0.430 81 K N 0.925 121.326 120.400 0.001 0.000 2.009 81 K HA -0.143 4.177 4.320 0.000 0.000 0.210 81 K C 2.393 178.994 176.600 0.002 0.000 1.049 81 K CA 2.076 58.364 56.287 0.001 0.000 0.929 81 K CB -0.301 32.201 32.500 0.002 0.000 0.714 81 K HN 0.280 nan 8.250 nan 0.000 0.440 82 S N 1.532 117.234 115.700 0.002 0.000 2.365 82 S HA -0.218 4.252 4.470 0.000 0.000 0.221 82 S C 2.039 176.640 174.600 0.002 0.000 1.037 82 S CA 1.212 59.413 58.200 0.002 0.000 1.060 82 S CB -0.527 62.675 63.200 0.003 0.000 0.974 82 S HN 0.252 nan 8.310 nan 0.000 0.427 83 R N 0.588 121.089 120.500 0.002 0.000 2.152 83 R HA 0.119 4.459 4.340 0.000 0.000 0.232 83 R C 2.406 178.706 176.300 0.000 0.000 1.117 83 R CA 0.933 57.034 56.100 0.001 0.000 0.981 83 R CB -0.568 29.732 30.300 0.001 0.000 0.870 83 R HN 0.365 nan 8.270 nan 0.000 0.451 84 L N 1.604 122.827 121.223 0.000 0.000 1.950 84 L HA -0.152 4.188 4.340 0.000 0.000 0.210 84 L C 2.337 179.207 176.870 -0.000 0.000 1.079 84 L CA 2.006 56.846 54.840 -0.000 0.000 0.754 84 L CB -0.819 41.239 42.059 -0.001 0.000 0.889 84 L HN 0.221 nan 8.230 nan 0.000 0.433 85 M N -0.930 118.670 119.600 -0.000 0.000 2.202 85 M HA -0.216 4.264 4.480 0.000 0.000 0.262 85 M C 2.239 178.539 176.300 0.000 0.000 1.063 85 M CA 1.909 57.209 55.300 -0.000 0.000 1.097 85 M CB -0.955 31.645 32.600 0.000 0.000 1.382 85 M HN 0.212 nan 8.290 nan 0.000 0.413 86 R N 1.214 121.715 120.500 0.000 0.000 2.105 86 R HA -0.183 4.157 4.340 0.000 0.000 0.239 86 R C 2.105 178.405 176.300 0.000 0.000 1.135 86 R CA 2.014 58.114 56.100 0.001 0.000 0.967 86 R CB -0.143 30.158 30.300 0.001 0.000 0.861 86 R HN 0.292 nan 8.270 nan 0.000 0.442 87 K N -0.034 120.366 120.400 0.000 0.000 2.062 87 K HA -0.020 4.300 4.320 0.000 0.000 0.205 87 K C 1.866 178.466 176.600 -0.000 0.000 1.051 87 K CA 1.344 57.631 56.287 -0.000 0.000 0.941 87 K CB -0.122 32.378 32.500 -0.000 0.000 0.719 87 K HN 0.063 nan 8.250 nan 0.000 0.440 88 V N 0.886 120.800 119.914 -0.000 0.000 2.343 88 V HA -0.194 3.926 4.120 0.000 0.000 0.247 88 V C 2.481 178.574 176.094 -0.000 0.000 1.051 88 V CA 1.994 64.294 62.300 -0.000 0.000 1.036 88 V CB -0.494 31.328 31.823 -0.001 0.000 0.654 88 V HN 0.350 nan 8.190 nan 0.000 0.451 89 R N -0.195 120.305 120.500 -0.000 0.000 2.096 89 R HA -0.204 4.136 4.340 0.000 0.000 0.235 89 R C 2.356 178.656 176.300 -0.000 0.000 1.127 89 R CA 1.795 57.895 56.100 -0.000 0.000 0.968 89 R CB -0.149 30.152 30.300 0.000 0.000 0.861 89 R HN 0.603 nan 8.270 nan 0.000 0.440 90 Q N -0.089 119.711 119.800 0.000 0.000 2.230 90 Q HA -0.077 4.263 4.340 0.000 0.000 0.202 90 Q C 2.156 178.155 176.000 -0.000 0.000 0.963 90 Q CA 0.921 56.724 55.803 0.000 0.000 0.866 90 Q CB 0.134 28.872 28.738 0.000 0.000 0.931 90 Q HN 0.398 nan 8.270 nan 0.000 0.452 91 L N 0.096 121.319 121.223 -0.000 0.000 2.072 91 L HA -0.133 4.207 4.340 0.000 0.000 0.205 91 L C 2.117 178.987 176.870 -0.000 0.000 1.079 91 L CA 0.833 55.672 54.840 -0.000 0.000 0.752 91 L CB -0.259 41.800 42.059 -0.000 0.000 0.906 91 L HN 0.264 nan 8.230 nan 0.000 0.436 92 L N -0.223 121.000 121.223 -0.000 0.000 2.275 92 L HA -0.157 4.183 4.340 0.000 0.000 0.215 92 L C 2.542 179.412 176.870 -0.000 0.000 1.119 92 L CA 0.607 55.447 54.840 -0.000 0.000 0.790 92 L CB -0.543 41.516 42.059 -0.000 0.000 0.919 92 L HN 0.352 nan 8.230 nan 0.000 0.443 93 E N 1.848 122.048 120.200 -0.000 0.000 2.401 93 E HA -0.167 4.183 4.350 0.000 0.000 0.199 93 E C 0.981 177.581 176.600 -0.000 0.000 1.023 93 E CA 0.659 57.059 56.400 -0.000 0.000 0.859 93 E CB 0.153 29.853 29.700 0.000 0.000 0.780 93 E HN 0.382 nan 8.360 nan 0.000 0.523 94 A N 0.423 123.243 122.820 -0.000 0.000 3.026 94 A HA 0.452 4.772 4.320 0.000 0.000 0.272 94 A C 1.170 178.754 177.584 -0.000 0.000 1.782 94 A CA 0.827 52.864 52.037 -0.000 0.000 1.451 94 A CB -0.941 18.059 19.000 -0.000 0.000 1.081 94 A HN 0.412 nan 8.150 nan 0.000 0.611 95 A N 0.463 123.282 122.820 -0.000 0.000 4.284 95 A HA -0.153 4.167 4.320 0.000 0.000 0.264 95 A C 1.621 179.205 177.584 -0.000 0.000 0.856 95 A CA 1.726 53.763 52.037 -0.000 0.000 1.165 95 A CB -2.157 16.843 19.000 -0.000 0.000 1.059 95 A HN 2.187 nan 8.150 nan 0.000 0.803 96 G N -1.457 107.343 108.800 -0.000 0.000 2.606 96 G HA2 0.652 4.612 3.960 0.000 0.000 0.252 96 G HA3 0.652 4.612 3.960 0.000 0.000 0.252 96 G C -0.011 174.888 174.900 -0.000 0.000 1.206 96 G CA 0.496 45.596 45.100 -0.000 0.000 0.861 96 G HN 2.071 nan 8.290 nan 0.000 0.561 97 A N 1.104 123.924 122.820 -0.000 0.000 2.422 97 A HA 0.742 5.062 4.320 0.000 0.000 0.302 97 A C -2.631 174.953 177.584 -0.000 0.000 1.041 97 A CA -1.442 50.595 52.037 -0.000 0.000 0.708 97 A CB 1.707 20.707 19.000 -0.000 0.000 1.257 97 A HN 0.433 nan 8.150 nan 0.000 0.414 98 P HA 0.006 nan 4.420 nan 0.000 0.231 98 P C 0.886 178.186 177.300 -0.000 0.000 1.210 98 P CA 0.393 63.493 63.100 -0.000 0.000 1.332 98 P CB -0.185 31.515 31.700 -0.000 0.000 1.594 99 L N 1.419 122.642 121.223 -0.000 0.000 1.955 99 L HA -0.148 4.192 4.340 0.000 0.000 0.213 99 L C 1.087 177.957 176.870 -0.000 0.000 1.072 99 L CA 1.399 56.239 54.840 -0.000 0.000 0.755 99 L CB -0.329 41.729 42.059 -0.000 0.000 0.888 99 L HN 0.207 nan 8.230 nan 0.000 0.432 100 I N -0.505 120.065 120.570 -0.000 0.000 2.392 100 I HA 0.200 4.370 4.170 0.000 0.000 0.295 100 I C 0.870 176.987 176.117 -0.000 0.000 0.985 100 I CA -0.278 61.022 61.300 -0.000 0.000 1.221 100 I CB 1.343 39.343 38.000 -0.000 0.000 1.366 100 I HN -0.084 nan 8.210 nan 0.000 0.467 101 G N 5.334 114.134 108.800 -0.000 0.000 2.843 101 G HA2 0.337 4.297 3.960 0.000 0.000 0.275 101 G HA3 0.337 4.297 3.960 0.000 0.000 0.275 101 G C 0.729 175.629 174.900 -0.000 0.000 0.709 101 G CA 0.074 45.174 45.100 -0.000 0.000 2.089 101 G HN 0.861 nan 8.290 nan 0.000 0.571 102 G N 1.252 110.052 108.800 -0.000 0.000 2.522 102 G HA2 0.322 4.282 3.960 0.000 0.000 0.223 102 G HA3 0.322 4.282 3.960 0.000 0.000 0.223 102 G C 1.526 176.426 174.900 -0.000 0.000 1.565 102 G CA 0.264 45.364 45.100 -0.000 0.000 1.053 102 G HN 0.552 nan 8.290 nan 0.000 0.547 103 G N -1.011 107.789 108.800 -0.000 0.000 2.509 103 G HA2 0.091 4.051 3.960 0.000 0.000 0.218 103 G HA3 0.091 4.051 3.960 0.000 0.000 0.218 103 G C 0.743 175.643 174.900 0.000 0.000 1.124 103 G CA 0.045 45.145 45.100 -0.000 0.000 0.776 103 G HN 0.300 nan 8.290 nan 0.000 0.547 104 L N 1.709 122.932 121.223 0.000 0.000 2.350 104 L HA 0.331 4.671 4.340 0.000 0.000 0.275 104 L C 0.336 177.206 176.870 0.000 0.000 1.099 104 L CA -0.599 54.241 54.840 0.000 0.000 0.808 104 L CB 1.670 43.729 42.059 0.000 0.000 1.149 104 L HN 0.084 nan 8.230 nan 0.000 0.442 105 S N 1.915 117.615 115.700 0.001 0.000 2.404 105 S HA 0.613 5.083 4.470 0.000 0.000 0.309 105 S C 0.190 174.791 174.600 0.000 0.000 1.076 105 S CA -0.918 57.282 58.200 0.001 0.000 1.095 105 S CB 1.289 64.489 63.200 0.001 0.000 0.972 105 S HN 0.701 nan 8.310 nan 0.000 0.484 106 A N 0.000 122.820 122.820 0.000 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 52.037 52.037 0.000 0.000 0.836 106 A CB 0.000 19.000 19.000 0.000 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486