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 1g2k_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.308 177.300 0.013 0.000 1.155 1 P CA 0.000 63.115 63.100 0.024 0.000 0.800 1 P CB 0.000 31.718 31.700 0.030 0.000 0.726 2 Q N 0.693 120.505 119.800 0.021 0.000 2.333 2 Q HA 0.661 5.011 4.340 0.015 0.000 0.268 2 Q C -1.123 174.895 176.000 0.030 0.000 1.007 2 Q CA -0.664 55.153 55.803 0.023 0.000 0.810 2 Q CB 1.115 29.872 28.738 0.031 0.000 1.264 2 Q HN 0.379 nan 8.270 nan 0.000 0.452 3 I N 3.923 124.506 120.570 0.023 0.000 2.339 3 I HA 0.281 4.460 4.170 0.015 0.000 0.290 3 I C 0.484 176.619 176.117 0.031 0.000 0.994 3 I CA -0.701 60.616 61.300 0.028 0.000 1.191 3 I CB 1.757 39.764 38.000 0.011 0.000 1.343 3 I HN 0.695 nan 8.210 nan 0.000 0.458 4 T N 3.699 118.291 114.554 0.064 0.000 2.847 4 T HA 0.487 4.846 4.350 0.015 0.000 0.279 4 T C 0.422 175.111 174.700 -0.018 0.000 0.984 4 T CA -0.666 61.472 62.100 0.063 0.000 0.988 4 T CB 1.381 70.401 68.868 0.253 0.000 1.040 4 T HN 0.475 nan 8.240 nan 0.000 0.528 5 L N -0.026 121.074 121.223 -0.205 0.000 2.965 5 L HA 0.328 4.677 4.340 0.015 0.000 0.254 5 L C 0.878 177.570 176.870 -0.297 0.000 1.220 5 L CA -0.560 54.138 54.840 -0.237 0.000 1.023 5 L CB -0.279 41.621 42.059 -0.264 0.000 1.355 5 L HN 0.760 nan 8.230 nan 0.000 0.545 6 W N 1.093 122.390 121.300 -0.005 0.000 2.465 6 W HA -0.042 4.627 4.660 0.016 0.000 0.268 6 W C 1.312 177.827 176.519 -0.007 0.000 1.242 6 W CA 0.110 57.451 57.345 -0.007 0.000 1.248 6 W CB 0.105 29.562 29.460 -0.005 0.000 1.118 6 W HN 0.290 nan 8.180 nan 0.000 0.587 7 Q N -0.638 119.251 119.800 0.149 0.000 2.528 7 Q HA 0.512 4.861 4.340 0.015 0.000 0.289 7 Q C -0.382 175.637 176.000 0.032 0.000 1.091 7 Q CA -1.217 54.638 55.803 0.087 0.000 0.797 7 Q CB 1.086 29.879 28.738 0.091 0.000 1.466 7 Q HN -0.087 nan 8.270 nan 0.000 0.436 8 R N 1.369 121.881 120.500 0.019 0.000 2.570 8 R HA 0.110 4.459 4.340 0.015 0.000 0.277 8 R C -1.863 174.439 176.300 0.003 0.000 1.039 8 R CA -0.996 55.105 56.100 0.001 0.000 1.065 8 R CB 0.018 30.318 30.300 0.000 0.000 0.964 8 R HN 0.465 nan 8.270 nan 0.000 0.428 9 P HA 0.068 nan 4.420 nan 0.000 0.237 9 P C -0.736 176.562 177.300 -0.004 0.000 1.788 9 P CA 0.171 63.268 63.100 -0.005 0.000 1.061 9 P CB 0.084 31.775 31.700 -0.016 0.000 1.967 10 L N 2.652 123.877 121.223 0.002 0.000 2.312 10 L HA 0.464 4.813 4.340 0.015 0.000 0.281 10 L C 0.863 177.735 176.870 0.004 0.000 1.070 10 L CA -0.717 54.124 54.840 0.002 0.000 0.805 10 L CB 1.514 43.575 42.059 0.004 0.000 1.174 10 L HN 0.107 nan 8.230 nan 0.000 0.434 11 V N -0.794 119.122 119.914 0.003 0.000 3.130 11 V HA 0.617 4.746 4.120 0.015 0.000 0.310 11 V C -0.214 175.884 176.094 0.007 0.000 1.158 11 V CA -0.646 61.657 62.300 0.006 0.000 1.029 11 V CB 1.942 33.768 31.823 0.004 0.000 1.057 11 V HN 0.618 nan 8.190 nan 0.000 0.436 12 T N 3.963 118.523 114.554 0.011 0.000 2.806 12 T HA 0.712 5.071 4.350 0.015 0.000 0.290 12 T C -0.055 174.652 174.700 0.012 0.000 0.966 12 T CA 0.013 62.119 62.100 0.009 0.000 1.060 12 T CB 0.592 69.466 68.868 0.011 0.000 0.927 12 T HN 0.925 nan 8.240 nan 0.000 0.485 13 I N -0.138 120.436 120.570 0.007 0.000 2.846 13 I HA 0.759 4.939 4.170 0.015 0.000 0.307 13 I C -0.615 175.504 176.117 0.004 0.000 1.053 13 I CA -1.235 60.071 61.300 0.008 0.000 1.050 13 I CB 2.142 40.145 38.000 0.004 0.000 1.239 13 I HN 0.339 nan 8.210 nan 0.000 0.439 14 K N 4.960 125.363 120.400 0.005 0.000 2.376 14 K HA 0.702 5.031 4.320 0.015 0.000 0.257 14 K C -1.812 174.785 176.600 -0.005 0.000 0.939 14 K CA -0.699 55.587 56.287 -0.001 0.000 0.809 14 K CB 2.132 34.633 32.500 0.003 0.000 1.121 14 K HN 0.828 nan 8.250 nan 0.000 0.425 15 I N 2.503 123.065 120.570 -0.014 0.000 2.644 15 I HA 0.321 4.500 4.170 0.015 0.000 0.291 15 I C 0.176 176.275 176.117 -0.030 0.000 1.180 15 I CA 0.064 61.351 61.300 -0.022 0.000 1.040 15 I CB 1.816 39.798 38.000 -0.029 0.000 1.255 15 I HN 0.872 nan 8.210 nan 0.000 0.422 16 G N 4.651 113.432 108.800 -0.031 0.000 2.249 16 G HA2 -0.129 3.840 3.960 0.015 0.000 0.273 16 G HA3 -0.129 3.840 3.960 0.015 0.000 0.273 16 G C 1.038 175.923 174.900 -0.024 0.000 1.036 16 G CA 0.510 45.590 45.100 -0.034 0.000 0.824 16 G HN 2.106 nan 8.290 nan 0.000 0.504 17 G N -2.042 106.748 108.800 -0.017 0.000 2.168 17 G HA2 -0.264 3.705 3.960 0.015 0.000 0.263 17 G HA3 -0.264 3.705 3.960 0.015 0.000 0.263 17 G C 0.253 175.145 174.900 -0.013 0.000 0.977 17 G CA 1.345 46.438 45.100 -0.013 0.000 0.659 17 G HN 1.219 nan 8.290 nan 0.000 0.533 18 Q N -0.744 119.046 119.800 -0.016 0.000 2.345 18 Q HA 0.728 5.078 4.340 0.015 0.000 0.268 18 Q C 0.027 176.020 176.000 -0.012 0.000 1.054 18 Q CA -0.869 54.925 55.803 -0.015 0.000 0.835 18 Q CB 1.972 30.698 28.738 -0.020 0.000 1.339 18 Q HN 0.294 nan 8.270 nan 0.000 0.447 19 L N 2.000 123.218 121.223 -0.009 0.000 2.307 19 L HA 0.528 4.878 4.340 0.015 0.000 0.282 19 L C -0.265 176.600 176.870 -0.008 0.000 1.051 19 L CA -0.283 54.553 54.840 -0.006 0.000 0.804 19 L CB 0.812 42.869 42.059 -0.003 0.000 1.197 19 L HN 0.464 nan 8.230 nan 0.000 0.431 20 K N 2.111 122.507 120.400 -0.007 0.000 2.509 20 K HA 0.473 4.802 4.320 0.015 0.000 0.266 20 K C -1.287 175.309 176.600 -0.005 0.000 0.987 20 K CA -0.930 55.352 56.287 -0.009 0.000 0.868 20 K CB 2.583 35.075 32.500 -0.014 0.000 1.421 20 K HN 0.444 nan 8.250 nan 0.000 0.444 21 E N 0.668 120.864 120.200 -0.006 0.000 2.216 21 E HA 0.575 4.934 4.350 0.015 0.000 0.279 21 E C -1.159 175.438 176.600 -0.005 0.000 0.997 21 E CA -0.698 55.700 56.400 -0.003 0.000 0.817 21 E CB 1.863 31.562 29.700 -0.002 0.000 1.096 21 E HN 0.569 nan 8.360 nan 0.000 0.393 22 A N 2.641 125.458 122.820 -0.004 0.000 2.539 22 A HA 0.528 4.857 4.320 0.015 0.000 0.296 22 A C -1.656 175.924 177.584 -0.007 0.000 1.073 22 A CA -0.714 51.319 52.037 -0.006 0.000 0.700 22 A CB 1.242 20.238 19.000 -0.006 0.000 1.296 22 A HN 0.460 nan 8.150 nan 0.000 0.405 23 L N 1.523 122.740 121.223 -0.009 0.000 2.275 23 L HA 0.535 4.885 4.340 0.015 0.000 0.288 23 L C -0.697 176.165 176.870 -0.014 0.000 1.046 23 L CA -0.292 54.541 54.840 -0.011 0.000 0.805 23 L CB 0.777 42.827 42.059 -0.014 0.000 1.193 23 L HN 0.590 nan 8.230 nan 0.000 0.426 24 L N 5.200 126.414 121.223 -0.015 0.000 2.407 24 L HA 0.246 4.595 4.340 0.015 0.000 0.282 24 L C -0.287 176.571 176.870 -0.020 0.000 1.110 24 L CA 0.056 54.885 54.840 -0.018 0.000 0.863 24 L CB 0.142 42.188 42.059 -0.021 0.000 1.207 24 L HN 0.582 nan 8.230 nan 0.000 0.454 25 D N 2.304 122.693 120.400 -0.018 0.000 2.464 25 D HA 0.094 4.743 4.640 0.015 0.000 0.243 25 D C 1.227 177.516 176.300 -0.018 0.000 1.104 25 D CA -0.283 53.705 54.000 -0.020 0.000 0.883 25 D CB 1.504 42.292 40.800 -0.020 0.000 1.050 25 D HN 0.579 nan 8.370 nan 0.000 0.524 26 T N -0.297 114.246 114.554 -0.018 0.000 3.035 26 T HA 0.001 4.360 4.350 0.015 0.000 0.268 26 T C 1.737 176.429 174.700 -0.013 0.000 1.109 26 T CA 0.710 62.803 62.100 -0.012 0.000 1.119 26 T CB 0.118 68.981 68.868 -0.008 0.000 0.900 26 T HN 0.290 nan 8.240 nan 0.000 0.503 27 G N 0.888 109.677 108.800 -0.019 0.000 2.623 27 G HA2 0.444 4.414 3.960 0.015 0.000 0.214 27 G HA3 0.444 4.414 3.960 0.015 0.000 0.214 27 G C 0.551 175.439 174.900 -0.021 0.000 1.138 27 G CA 0.089 45.176 45.100 -0.021 0.000 0.794 27 G HN 0.827 nan 8.290 nan 0.000 0.535 28 A N 0.469 123.278 122.820 -0.018 0.000 2.290 28 A HA 0.519 4.848 4.320 0.015 0.000 0.310 28 A C 0.717 178.298 177.584 -0.006 0.000 1.202 28 A CA -0.448 51.580 52.037 -0.015 0.000 0.837 28 A CB 0.785 19.776 19.000 -0.015 0.000 1.139 28 A HN 0.080 nan 8.150 nan 0.000 0.509 29 D N 0.841 121.241 120.400 -0.001 0.000 2.194 29 D HA -0.022 4.628 4.640 0.015 0.000 0.204 29 D C -0.066 176.242 176.300 0.012 0.000 0.964 29 D CA 1.316 55.321 54.000 0.008 0.000 0.846 29 D CB 0.282 41.090 40.800 0.014 0.000 0.962 29 D HN 0.627 nan 8.370 nan 0.000 0.490 30 D N -0.259 120.149 120.400 0.014 0.000 2.497 30 D HA 0.255 4.904 4.640 0.015 0.000 0.243 30 D C -0.336 175.974 176.300 0.015 0.000 1.039 30 D CA -0.341 53.671 54.000 0.020 0.000 1.052 30 D CB 1.539 42.357 40.800 0.030 0.000 1.344 30 D HN -0.285 nan 8.370 nan 0.000 0.553 31 T N 0.596 115.162 114.554 0.021 0.000 2.744 31 T HA 0.454 4.813 4.350 0.015 0.000 0.291 31 T C -0.194 174.519 174.700 0.021 0.000 0.957 31 T CA -0.480 61.630 62.100 0.017 0.000 1.002 31 T CB 0.838 69.717 68.868 0.018 0.000 0.919 31 T HN 0.051 nan 8.240 nan 0.000 0.468 32 V N 5.517 125.438 119.914 0.011 0.000 2.531 32 V HA 0.562 4.691 4.120 0.015 0.000 0.301 32 V C -0.360 175.734 176.094 0.000 0.000 1.034 32 V CA -0.891 61.415 62.300 0.011 0.000 0.865 32 V CB 1.511 33.338 31.823 0.006 0.000 0.995 32 V HN 0.723 nan 8.190 nan 0.000 0.424 33 L N 2.455 123.677 121.223 -0.002 0.000 2.319 33 L HA 0.624 4.973 4.340 0.015 0.000 0.267 33 L C 0.276 177.133 176.870 -0.022 0.000 1.011 33 L CA -0.890 53.941 54.840 -0.015 0.000 0.818 33 L CB 2.094 44.139 42.059 -0.023 0.000 1.316 33 L HN 0.567 nan 8.230 nan 0.000 0.432 34 E N 0.445 120.629 120.200 -0.026 0.000 2.418 34 E HA -0.003 4.357 4.350 0.015 0.000 0.261 34 E C -0.463 176.113 176.600 -0.040 0.000 1.070 34 E CA -0.250 56.133 56.400 -0.029 0.000 0.931 34 E CB 0.489 30.173 29.700 -0.026 0.000 0.954 34 E HN 0.334 nan 8.360 nan 0.000 0.439 35 E N 2.593 122.768 120.200 -0.042 0.000 2.765 35 E HA -0.076 4.284 4.350 0.015 0.000 0.256 35 E C -0.658 175.907 176.600 -0.059 0.000 0.935 35 E CA 0.990 57.358 56.400 -0.053 0.000 0.954 35 E CB 0.034 29.706 29.700 -0.047 0.000 0.908 35 E HN 0.453 nan 8.360 nan 0.000 0.500 36 M N 1.225 120.777 119.600 -0.079 0.000 3.012 36 M HA 0.376 4.865 4.480 0.015 0.000 0.272 36 M C -1.111 175.115 176.300 -0.123 0.000 1.187 36 M CA -0.964 54.283 55.300 -0.089 0.000 0.813 36 M CB 1.513 34.058 32.600 -0.091 0.000 1.626 36 M HN 0.203 nan 8.290 nan 0.000 0.507 37 S N 1.018 116.648 115.700 -0.117 0.000 2.442 37 S HA 0.810 5.289 4.470 0.015 0.000 0.297 37 S C -1.121 173.358 174.600 -0.202 0.000 1.131 37 S CA -0.653 57.468 58.200 -0.131 0.000 1.092 37 S CB 0.365 63.526 63.200 -0.065 0.000 0.998 37 S HN 0.589 nan 8.310 nan 0.000 0.478 38 L N 5.677 126.696 121.223 -0.340 0.000 2.354 38 L HA 0.638 4.987 4.340 0.015 0.000 0.264 38 L C -1.968 174.782 176.870 -0.200 0.000 1.008 38 L CA -2.154 52.437 54.840 -0.415 0.000 0.819 38 L CB 2.256 43.766 42.059 -0.915 0.000 1.339 38 L HN 0.540 nan 8.230 nan 0.000 0.420 39 P HA 0.421 nan 4.420 nan 0.000 0.276 39 P C -0.037 177.375 177.300 0.186 0.000 1.244 39 P CA 0.206 63.343 63.100 0.062 0.000 0.801 39 P CB 1.415 33.136 31.700 0.036 0.000 1.006 40 G N 0.988 109.901 108.800 0.188 0.000 2.698 40 G HA2 -0.146 3.823 3.960 0.015 0.000 0.225 40 G HA3 -0.146 3.823 3.960 0.015 0.000 0.225 40 G C -0.746 174.307 174.900 0.255 0.000 1.345 40 G CA -0.774 44.446 45.100 0.200 0.000 0.871 40 G HN 0.737 nan 8.290 nan 0.000 0.540 41 R N -0.277 120.312 120.500 0.147 0.000 2.528 41 R HA 0.602 4.951 4.340 0.015 0.000 0.271 41 R C 0.410 176.715 176.300 0.009 0.000 1.056 41 R CA -0.017 56.113 56.100 0.049 0.000 1.117 41 R CB 0.879 31.142 30.300 -0.062 0.000 1.085 41 R HN 0.724 nan 8.270 nan 0.000 0.530 42 W N 0.511 121.646 121.300 -0.274 0.000 2.820 42 W HA 0.592 5.255 4.660 0.006 0.000 0.350 42 W C -1.228 175.128 176.519 -0.272 0.000 1.116 42 W CA -1.043 55.992 57.345 -0.517 0.000 1.146 42 W CB 0.671 29.543 29.460 -0.979 0.000 1.433 42 W HN 0.313 nan 8.180 nan 0.000 0.561 43 K N 1.851 122.265 120.400 0.024 0.000 2.328 43 K HA 0.480 4.809 4.320 0.015 0.000 0.246 43 K C -2.505 174.216 176.600 0.201 0.000 0.955 43 K CA -1.756 54.509 56.287 -0.037 0.000 0.817 43 K CB 2.735 35.212 32.500 -0.038 0.000 1.208 43 K HN 0.091 nan 8.250 nan 0.000 0.432 44 P HA 0.209 nan 4.420 nan 0.000 0.282 44 P C -1.415 175.959 177.300 0.122 0.000 1.249 44 P CA -0.335 62.895 63.100 0.217 0.000 0.806 44 P CB 1.200 32.984 31.700 0.141 0.000 0.984 45 K N 2.253 122.726 120.400 0.122 0.000 2.546 45 K HA 0.517 4.846 4.320 0.015 0.000 0.264 45 K C -1.106 175.551 176.600 0.094 0.000 0.937 45 K CA -0.710 55.631 56.287 0.089 0.000 0.833 45 K CB 1.622 34.172 32.500 0.083 0.000 1.378 45 K HN 0.331 nan 8.250 nan 0.000 0.432 46 M N 5.433 125.093 119.600 0.100 0.000 2.227 46 M HA 0.441 4.930 4.480 0.015 0.000 0.335 46 M C -0.424 176.015 176.300 0.232 0.000 1.053 46 M CA -0.719 54.672 55.300 0.152 0.000 0.973 46 M CB 0.899 33.555 32.600 0.093 0.000 1.623 46 M HN 0.602 nan 8.290 nan 0.000 0.434 47 I N -0.343 120.372 120.570 0.243 0.000 2.689 47 I HA 0.989 5.168 4.170 0.015 0.000 0.299 47 I C -0.130 176.006 176.117 0.031 0.000 1.059 47 I CA -0.822 60.576 61.300 0.164 0.000 1.055 47 I CB 2.344 40.381 38.000 0.061 0.000 1.243 47 I HN 0.633 nan 8.210 nan 0.000 0.425 48 G N 2.368 110.996 108.800 -0.288 0.000 2.448 48 G HA2 0.750 4.719 3.960 0.015 0.000 0.324 48 G HA3 0.750 4.719 3.960 0.015 0.000 0.324 48 G C -0.658 173.973 174.900 -0.448 0.000 1.203 48 G CA -0.670 43.915 45.100 -0.858 0.000 0.954 48 G HN 1.052 nan 8.290 nan 0.000 0.480 49 G N -0.627 107.941 108.800 -0.386 0.000 3.211 49 G HA2 0.451 4.421 3.960 0.015 0.000 0.262 49 G HA3 0.451 4.421 3.960 0.015 0.000 0.262 49 G C 0.868 175.646 174.900 -0.203 0.000 1.352 49 G CA -0.762 44.207 45.100 -0.217 0.000 1.004 49 G HN 0.502 nan 8.290 nan 0.000 0.559 50 I N 0.610 121.105 120.570 -0.125 0.000 2.454 50 I HA -0.079 4.100 4.170 0.015 0.000 0.254 50 I C 2.643 178.712 176.117 -0.080 0.000 1.156 50 I CA 1.465 62.709 61.300 -0.093 0.000 1.433 50 I CB -0.068 37.895 38.000 -0.062 0.000 1.082 50 I HN 0.550 nan 8.210 nan 0.000 0.432 51 G N -0.013 108.740 108.800 -0.078 0.000 2.551 51 G HA2 0.369 4.338 3.960 0.015 0.000 0.216 51 G HA3 0.369 4.338 3.960 0.015 0.000 0.216 51 G C 0.711 175.587 174.900 -0.039 0.000 1.137 51 G CA 0.712 45.783 45.100 -0.048 0.000 0.798 51 G HN 0.568 nan 8.290 nan 0.000 0.536 52 G N -1.298 107.443 108.800 -0.098 0.000 2.332 52 G HA2 0.305 4.275 3.960 0.015 0.000 0.265 52 G HA3 0.305 4.275 3.960 0.015 0.000 0.265 52 G C -1.424 173.363 174.900 -0.188 0.000 1.329 52 G CA -1.029 44.041 45.100 -0.050 0.000 0.949 52 G HN 0.098 nan 8.290 nan 0.000 0.476 53 F N 0.715 120.667 119.950 0.003 0.000 2.523 53 F HA 0.850 5.384 4.527 0.012 0.000 0.329 53 F C 0.918 176.721 175.800 0.005 0.000 1.061 53 F CA -0.582 57.421 58.000 0.005 0.000 0.967 53 F CB 1.901 40.905 39.000 0.007 0.000 1.218 53 F HN 0.625 nan 8.300 nan 0.000 0.480 54 I N -1.475 119.211 120.570 0.192 0.000 3.074 54 I HA 0.610 4.789 4.170 0.015 0.000 0.310 54 I C -1.537 174.647 176.117 0.112 0.000 1.153 54 I CA -1.209 60.157 61.300 0.110 0.000 0.993 54 I CB 2.526 40.556 38.000 0.050 0.000 1.237 54 I HN 0.390 nan 8.210 nan 0.000 0.443 55 K N 3.158 123.602 120.400 0.074 0.000 2.185 55 K HA 0.686 5.015 4.320 0.015 0.000 0.269 55 K C -0.705 175.916 176.600 0.035 0.000 0.987 55 K CA -0.738 55.590 56.287 0.067 0.000 0.865 55 K CB 2.254 34.792 32.500 0.064 0.000 1.090 55 K HN 0.592 nan 8.250 nan 0.000 0.450 56 V N -0.419 119.518 119.914 0.038 0.000 3.141 56 V HA 0.584 4.713 4.120 0.015 0.000 0.312 56 V C -0.759 175.321 176.094 -0.023 0.000 1.157 56 V CA -1.356 60.941 62.300 -0.006 0.000 1.041 56 V CB 1.897 33.731 31.823 0.019 0.000 1.071 56 V HN 0.670 nan 8.190 nan 0.000 0.441 57 R N 1.430 121.857 120.500 -0.122 0.000 2.346 57 R HA 0.494 4.843 4.340 0.015 0.000 0.311 57 R C -0.713 175.575 176.300 -0.021 0.000 0.983 57 R CA -0.444 55.532 56.100 -0.207 0.000 0.880 57 R CB 1.766 31.620 30.300 -0.744 0.000 1.100 57 R HN 0.888 nan 8.270 nan 0.000 0.453 58 Q N 3.294 123.113 119.800 0.031 0.000 2.314 58 Q HA 0.240 4.589 4.340 0.015 0.000 0.259 58 Q C -1.513 174.460 176.000 -0.046 0.000 0.951 58 Q CA -0.504 55.330 55.803 0.052 0.000 0.909 58 Q CB 0.833 29.614 28.738 0.073 0.000 1.236 58 Q HN 0.506 nan 8.270 nan 0.000 0.444 59 Y N 2.107 122.471 120.300 0.107 0.000 2.377 59 Y HA 0.348 4.905 4.550 0.012 0.000 0.339 59 Y C -0.169 175.773 175.900 0.069 0.000 1.011 59 Y CA -0.770 57.392 58.100 0.103 0.000 1.093 59 Y CB 1.594 40.101 38.460 0.078 0.000 1.201 59 Y HN 0.580 nan 8.280 nan 0.000 0.455 60 D N 1.672 122.190 120.400 0.197 0.000 2.326 60 D HA 0.192 4.842 4.640 0.015 0.000 0.251 60 D C -0.452 175.914 176.300 0.110 0.000 1.023 60 D CA -0.489 53.586 54.000 0.123 0.000 0.966 60 D CB 1.297 42.145 40.800 0.080 0.000 1.156 60 D HN 0.575 nan 8.370 nan 0.000 0.494 61 Q N -0.098 119.748 119.800 0.077 0.000 2.439 61 Q HA -0.171 4.178 4.340 0.015 0.000 0.325 61 Q C -0.605 175.429 176.000 0.058 0.000 1.372 61 Q CA 0.364 56.202 55.803 0.059 0.000 0.909 61 Q CB -0.743 28.026 28.738 0.051 0.000 1.167 61 Q HN 0.330 nan 8.270 nan 0.000 0.418 62 I N 1.151 121.756 120.570 0.058 0.000 2.353 62 I HA 0.225 4.404 4.170 0.015 0.000 0.293 62 I C 0.336 176.468 176.117 0.025 0.000 0.992 62 I CA -0.860 60.463 61.300 0.038 0.000 1.268 62 I CB 1.115 39.134 38.000 0.033 0.000 1.387 62 I HN 0.198 nan 8.210 nan 0.000 0.478 63 L N 8.238 129.469 121.223 0.015 0.000 2.319 63 L HA 0.499 4.849 4.340 0.015 0.000 0.280 63 L C -0.546 176.328 176.870 0.007 0.000 1.099 63 L CA 0.393 55.241 54.840 0.013 0.000 0.828 63 L CB 0.474 42.539 42.059 0.010 0.000 1.150 63 L HN 0.538 nan 8.230 nan 0.000 0.442 64 I N 4.316 124.894 120.570 0.013 0.000 2.569 64 I HA 0.377 4.556 4.170 0.015 0.000 0.290 64 I C -1.093 175.037 176.117 0.022 0.000 1.088 64 I CA -0.491 60.816 61.300 0.011 0.000 1.047 64 I CB 1.729 39.735 38.000 0.010 0.000 1.237 64 I HN 0.721 nan 8.210 nan 0.000 0.421 65 E N 7.891 128.104 120.200 0.021 0.000 2.134 65 E HA 0.493 4.852 4.350 0.015 0.000 0.278 65 E C -1.377 175.247 176.600 0.041 0.000 0.959 65 E CA -0.629 55.791 56.400 0.034 0.000 0.783 65 E CB 1.270 30.985 29.700 0.024 0.000 1.095 65 E HN 0.525 nan 8.360 nan 0.000 0.399 66 I N 4.497 125.106 120.570 0.065 0.000 2.382 66 I HA 0.172 4.352 4.170 0.015 0.000 0.285 66 I C -0.105 176.070 176.117 0.098 0.000 1.007 66 I CA -0.824 60.509 61.300 0.055 0.000 1.142 66 I CB 1.253 39.269 38.000 0.027 0.000 1.289 66 I HN 0.738 nan 8.210 nan 0.000 0.453 67 C N 5.161 124.509 119.300 0.081 0.000 4.268 67 C HA -0.167 4.302 4.460 0.015 0.000 0.299 67 C C 1.663 176.769 174.990 0.193 0.000 1.429 67 C CA 0.687 59.772 59.018 0.113 0.000 2.018 67 C CB -2.493 25.302 27.740 0.092 0.000 1.277 67 C HN 1.307 nan 8.230 nan 0.000 0.767 68 G N -1.488 107.382 108.800 0.115 0.000 2.253 68 G HA2 -0.259 3.710 3.960 0.015 0.000 0.251 68 G HA3 -0.259 3.710 3.960 0.015 0.000 0.251 68 G C -0.249 174.652 174.900 0.001 0.000 0.998 68 G CA 0.658 45.786 45.100 0.046 0.000 0.621 68 G HN 0.849 nan 8.290 nan 0.000 0.524 69 H N 1.450 120.522 119.070 0.003 0.000 2.690 69 H HA 0.554 5.119 4.556 0.015 0.000 0.314 69 H C 0.573 175.903 175.328 0.003 0.000 1.069 69 H CA 0.094 56.144 56.048 0.003 0.000 1.436 69 H CB 0.824 30.588 29.762 0.004 0.000 1.462 69 H HN 0.229 nan 8.280 nan 0.000 0.511 70 K N 2.240 122.684 120.400 0.074 0.000 2.276 70 K HA 0.640 4.969 4.320 0.015 0.000 0.283 70 K C -0.463 176.171 176.600 0.057 0.000 1.044 70 K CA -0.518 55.798 56.287 0.049 0.000 0.944 70 K CB 1.237 33.748 32.500 0.019 0.000 1.012 70 K HN 0.670 nan 8.250 nan 0.000 0.472 71 A N 3.608 126.455 122.820 0.045 0.000 2.469 71 A HA 0.745 5.075 4.320 0.015 0.000 0.299 71 A C -0.983 176.619 177.584 0.030 0.000 1.098 71 A CA -0.835 51.226 52.037 0.039 0.000 0.737 71 A CB 1.023 20.046 19.000 0.038 0.000 1.312 71 A HN 0.692 nan 8.150 nan 0.000 0.414 72 I N 1.295 121.883 120.570 0.029 0.000 2.497 72 I HA 0.623 4.802 4.170 0.015 0.000 0.284 72 I C 0.389 176.525 176.117 0.032 0.000 1.060 72 I CA -0.152 61.165 61.300 0.029 0.000 1.071 72 I CB 1.958 39.974 38.000 0.026 0.000 1.216 72 I HN 0.936 nan 8.210 nan 0.000 0.442 73 G N 3.244 112.065 108.800 0.036 0.000 2.634 73 G HA2 0.412 4.382 3.960 0.015 0.000 0.309 73 G HA3 0.412 4.382 3.960 0.015 0.000 0.309 73 G C -1.234 173.698 174.900 0.054 0.000 1.299 73 G CA -0.415 44.709 45.100 0.041 0.000 0.798 73 G HN 0.269 nan 8.290 nan 0.000 0.490 74 T N 0.473 115.062 114.554 0.057 0.000 2.832 74 T HA 0.515 4.874 4.350 0.015 0.000 0.296 74 T C -0.198 174.548 174.700 0.077 0.000 0.968 74 T CA 0.030 62.175 62.100 0.076 0.000 1.107 74 T CB 1.243 70.151 68.868 0.067 0.000 0.916 74 T HN 0.477 nan 8.240 nan 0.000 0.517 75 V N 4.961 124.941 119.914 0.110 0.000 2.604 75 V HA 0.492 4.621 4.120 0.015 0.000 0.305 75 V C -0.270 175.912 176.094 0.148 0.000 1.043 75 V CA -0.940 61.419 62.300 0.097 0.000 0.888 75 V CB 1.787 33.649 31.823 0.064 0.000 0.995 75 V HN 0.713 nan 8.190 nan 0.000 0.429 76 L N 4.461 125.746 121.223 0.103 0.000 2.317 76 L HA 0.736 5.085 4.340 0.015 0.000 0.281 76 L C -0.781 176.137 176.870 0.080 0.000 1.024 76 L CA -0.871 54.033 54.840 0.107 0.000 0.810 76 L CB 1.970 44.069 42.059 0.067 0.000 1.240 76 L HN 0.331 nan 8.230 nan 0.000 0.427 77 V N 1.648 121.614 119.914 0.087 0.000 2.487 77 V HA 0.939 5.068 4.120 0.015 0.000 0.298 77 V C 0.306 176.387 176.094 -0.021 0.000 1.028 77 V CA -0.246 62.070 62.300 0.026 0.000 0.860 77 V CB 1.362 33.206 31.823 0.034 0.000 0.991 77 V HN 1.008 nan 8.190 nan 0.000 0.427 78 G N 4.670 113.453 108.800 -0.027 0.000 2.428 78 G HA2 0.483 4.452 3.960 0.015 0.000 0.304 78 G HA3 0.483 4.452 3.960 0.015 0.000 0.304 78 G C -3.099 171.785 174.900 -0.026 0.000 1.303 78 G CA -0.573 44.506 45.100 -0.035 0.000 0.825 78 G HN 0.411 nan 8.290 nan 0.000 0.484 79 P HA 0.171 nan 4.420 nan 0.000 0.231 79 P C 0.124 177.416 177.300 -0.014 0.000 1.756 79 P CA 0.421 63.511 63.100 -0.016 0.000 0.990 79 P CB -0.171 31.523 31.700 -0.011 0.000 1.973 80 T N 1.503 116.048 114.554 -0.016 0.000 2.909 80 T HA 0.326 4.685 4.350 0.015 0.000 0.286 80 T C -1.306 173.384 174.700 -0.017 0.000 1.002 80 T CA -1.865 60.225 62.100 -0.016 0.000 1.074 80 T CB 0.729 69.588 68.868 -0.015 0.000 0.984 80 T HN -0.022 nan 8.240 nan 0.000 0.495 81 P HA 0.057 nan 4.420 nan 0.000 0.218 81 P C -0.203 177.088 177.300 -0.015 0.000 1.149 81 P CA 0.658 63.748 63.100 -0.017 0.000 0.817 81 P CB 0.029 31.718 31.700 -0.019 0.000 0.785 82 V N -5.829 114.075 119.914 -0.016 0.000 3.178 82 V HA 0.458 4.587 4.120 0.015 0.000 0.302 82 V C -1.101 174.985 176.094 -0.015 0.000 1.262 82 V CA -1.446 60.845 62.300 -0.015 0.000 1.030 82 V CB 1.698 33.513 31.823 -0.014 0.000 1.074 82 V HN -0.275 nan 8.190 nan 0.000 0.438 83 N N 1.886 120.578 118.700 -0.014 0.000 2.468 83 N HA 0.475 5.224 4.740 0.015 0.000 0.265 83 N C -0.750 174.753 175.510 -0.012 0.000 1.199 83 N CA 0.335 53.377 53.050 -0.013 0.000 0.928 83 N CB 0.838 39.318 38.487 -0.013 0.000 1.059 83 N HN 0.725 nan 8.380 nan 0.000 0.467 84 I N 3.450 124.013 120.570 -0.010 0.000 2.389 84 I HA 0.276 4.455 4.170 0.015 0.000 0.288 84 I C -0.221 175.892 176.117 -0.006 0.000 0.999 84 I CA -0.745 60.549 61.300 -0.010 0.000 1.129 84 I CB 1.582 39.574 38.000 -0.012 0.000 1.288 84 I HN 0.157 nan 8.210 nan 0.000 0.444 85 I N 5.785 126.350 120.570 -0.007 0.000 2.297 85 I HA 0.342 4.521 4.170 0.015 0.000 0.291 85 I C 0.853 176.967 176.117 -0.006 0.000 1.033 85 I CA 0.069 61.366 61.300 -0.005 0.000 1.253 85 I CB 0.606 38.602 38.000 -0.008 0.000 1.396 85 I HN 0.589 nan 8.210 nan 0.000 0.476 86 G N 5.784 114.583 108.800 -0.001 0.000 2.557 86 G HA2 0.375 4.344 3.960 0.015 0.000 0.302 86 G HA3 0.375 4.344 3.960 0.015 0.000 0.302 86 G C 0.917 175.816 174.900 -0.001 0.000 1.311 86 G CA -0.519 44.580 45.100 -0.002 0.000 1.030 86 G HN 0.565 nan 8.290 nan 0.000 0.509 87 R N 0.150 120.650 120.500 0.000 0.000 2.127 87 R HA -0.152 4.198 4.340 0.015 0.000 0.238 87 R C 2.434 178.737 176.300 0.005 0.000 1.134 87 R CA 1.544 57.644 56.100 0.001 0.000 0.975 87 R CB -0.232 30.070 30.300 0.002 0.000 0.865 87 R HN 0.714 nan 8.270 nan 0.000 0.447 88 N N 1.305 120.011 118.700 0.010 0.000 2.205 88 N HA -0.202 4.547 4.740 0.015 0.000 0.186 88 N C 1.564 177.081 175.510 0.013 0.000 1.015 88 N CA 1.543 54.601 53.050 0.014 0.000 0.862 88 N CB -0.288 38.212 38.487 0.021 0.000 0.986 88 N HN 0.306 nan 8.380 nan 0.000 0.429 89 L N -0.177 121.052 121.223 0.010 0.000 2.357 89 L HA 0.204 4.553 4.340 0.015 0.000 0.211 89 L C 2.485 179.354 176.870 -0.001 0.000 1.075 89 L CA 0.016 54.861 54.840 0.009 0.000 0.830 89 L CB -0.167 41.898 42.059 0.010 0.000 0.996 89 L HN 0.000 nan 8.230 nan 0.000 0.467 90 L N 0.201 121.420 121.223 -0.008 0.000 2.079 90 L HA -0.197 4.152 4.340 0.015 0.000 0.210 90 L C 2.814 179.673 176.870 -0.018 0.000 1.081 90 L CA 1.993 56.822 54.840 -0.019 0.000 0.752 90 L CB -1.034 41.014 42.059 -0.018 0.000 0.896 90 L HN 0.454 nan 8.230 nan 0.000 0.433 91 T N -3.590 110.959 114.554 -0.007 0.000 2.867 91 T HA -0.213 4.146 4.350 0.015 0.000 0.268 91 T C 1.770 176.470 174.700 -0.000 0.000 1.057 91 T CA 0.888 62.986 62.100 -0.004 0.000 1.136 91 T CB -0.257 68.612 68.868 0.001 0.000 0.874 91 T HN 0.365 nan 8.240 nan 0.000 0.466 92 Q N 0.910 120.713 119.800 0.005 0.000 2.167 92 Q HA 0.051 4.400 4.340 0.015 0.000 0.202 92 Q C 2.298 178.309 176.000 0.019 0.000 0.970 92 Q CA 1.405 57.217 55.803 0.015 0.000 0.855 92 Q CB -0.404 28.346 28.738 0.021 0.000 0.911 92 Q HN 0.850 nan 8.270 nan 0.000 0.438 93 I N -4.220 116.348 120.570 -0.004 0.000 3.812 93 I HA 0.352 4.531 4.170 0.015 0.000 0.320 93 I C 0.800 176.884 176.117 -0.055 0.000 1.276 93 I CA 0.457 61.740 61.300 -0.028 0.000 1.164 93 I CB -0.029 37.902 38.000 -0.114 0.000 1.009 93 I HN 0.120 nan 8.210 nan 0.000 0.431 94 G N 1.584 110.368 108.800 -0.027 0.000 2.198 94 G HA2 -0.302 3.667 3.960 0.015 0.000 0.257 94 G HA3 -0.302 3.667 3.960 0.015 0.000 0.257 94 G C 0.181 175.057 174.900 -0.041 0.000 1.042 94 G CA 0.107 45.193 45.100 -0.023 0.000 0.791 94 G HN 0.595 nan 8.290 nan 0.000 0.502 95 C N 1.833 121.103 119.300 -0.049 0.000 2.514 95 C HA 0.817 5.287 4.460 0.015 0.000 0.392 95 C C 1.180 176.152 174.990 -0.029 0.000 1.294 95 C CA 0.777 59.766 59.018 -0.049 0.000 1.957 95 C CB -0.307 27.401 27.740 -0.054 0.000 2.541 95 C HN 1.087 nan 8.230 nan 0.000 0.569 96 T N 4.480 119.019 114.554 -0.025 0.000 2.901 96 T HA 0.615 4.974 4.350 0.015 0.000 0.293 96 T C -0.887 173.808 174.700 -0.009 0.000 1.084 96 T CA -0.815 61.273 62.100 -0.019 0.000 1.008 96 T CB 1.014 69.867 68.868 -0.026 0.000 1.170 96 T HN 0.604 nan 8.240 nan 0.000 0.509 97 L N 1.904 123.127 121.223 0.001 0.000 2.309 97 L HA 0.580 4.929 4.340 0.015 0.000 0.282 97 L C -0.186 176.689 176.870 0.008 0.000 1.036 97 L CA -0.897 53.964 54.840 0.036 0.000 0.806 97 L CB 1.196 43.304 42.059 0.082 0.000 1.220 97 L HN 0.688 nan 8.230 nan 0.000 0.429 98 N N 3.739 122.465 118.700 0.043 0.000 2.260 98 N HA 0.670 5.419 4.740 0.015 0.000 0.293 98 N C -1.209 174.362 175.510 0.101 0.000 1.058 98 N CA -0.275 52.756 53.050 -0.032 0.000 0.824 98 N CB 2.937 41.409 38.487 -0.025 0.000 1.551 98 N HN 0.429 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.942 119.950 -0.014 0.000 2.286 99 F HA 0.000 4.536 4.527 0.015 0.000 0.279 99 F CA 0.000 57.993 58.000 -0.012 0.000 1.383 99 F CB 0.000 38.986 39.000 -0.023 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574