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 3d1x_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFMKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 0.000 177.305 177.300 0.009 0.000 1.155 1 P CA 0.000 63.115 63.100 0.025 0.000 0.800 1 P CB 0.000 31.717 31.700 0.028 0.000 0.726 2 Q N 1.115 120.922 119.800 0.013 0.000 2.322 2 Q HA 0.697 5.037 4.340 -0.001 0.000 0.265 2 Q C -1.252 174.754 176.000 0.011 0.000 0.985 2 Q CA -0.582 55.226 55.803 0.008 0.000 0.849 2 Q CB 0.959 29.706 28.738 0.015 0.000 1.274 2 Q HN 0.398 nan 8.270 nan 0.000 0.449 3 I N 3.940 124.510 120.570 -0.001 0.000 2.389 3 I HA 0.273 4.443 4.170 -0.001 0.000 0.288 3 I C 0.483 176.587 176.117 -0.021 0.000 0.999 3 I CA -0.772 60.528 61.300 -0.001 0.000 1.129 3 I CB 1.803 39.799 38.000 -0.007 0.000 1.288 3 I HN 0.699 nan 8.210 nan 0.000 0.444 4 T N 3.569 118.116 114.554 -0.012 0.000 2.788 4 T HA 0.455 4.804 4.350 -0.001 0.000 0.287 4 T C 0.452 175.073 174.700 -0.132 0.000 1.007 4 T CA -0.497 61.548 62.100 -0.090 0.000 1.005 4 T CB 1.301 70.160 68.868 -0.015 0.000 1.012 4 T HN 0.504 nan 8.240 nan 0.000 0.530 5 L N -0.328 120.705 121.223 -0.317 0.000 3.014 5 L HA 0.326 4.666 4.340 -0.001 0.000 0.263 5 L C 1.195 177.941 176.870 -0.207 0.000 1.207 5 L CA -0.582 54.116 54.840 -0.237 0.000 1.017 5 L CB -0.155 41.756 42.059 -0.247 0.000 1.360 5 L HN 0.778 nan 8.230 nan 0.000 0.560 6 W N 1.165 122.458 121.300 -0.011 0.000 2.363 6 W HA -0.126 4.533 4.660 -0.001 0.000 0.296 6 W C 1.052 177.564 176.519 -0.011 0.000 1.212 6 W CA 0.304 57.643 57.345 -0.011 0.000 1.260 6 W CB 0.050 29.505 29.460 -0.008 0.000 1.131 6 W HN -0.020 nan 8.180 nan 0.000 0.530 7 K N -0.664 119.856 120.400 0.201 0.000 2.352 7 K HA 0.364 4.683 4.320 -0.001 0.000 0.240 7 K C -0.266 176.366 176.600 0.053 0.000 1.017 7 K CA -0.949 55.405 56.287 0.112 0.000 0.851 7 K CB 0.923 33.482 32.500 0.099 0.000 1.261 7 K HN -0.287 nan 8.250 nan 0.000 0.451 8 R N 2.047 122.568 120.500 0.034 0.000 2.538 8 R HA 0.049 4.389 4.340 -0.001 0.000 0.282 8 R C -1.913 174.394 176.300 0.011 0.000 1.009 8 R CA -0.947 55.160 56.100 0.013 0.000 1.063 8 R CB -0.134 30.172 30.300 0.010 0.000 0.945 8 R HN 0.352 nan 8.270 nan 0.000 0.414 9 P HA 0.087 nan 4.420 nan 0.000 0.247 9 P C -0.785 176.515 177.300 -0.001 0.000 1.756 9 P CA 0.132 63.230 63.100 -0.002 0.000 1.117 9 P CB 0.227 31.918 31.700 -0.016 0.000 1.869 10 L N 3.454 124.680 121.223 0.005 0.000 2.307 10 L HA 0.550 4.889 4.340 -0.001 0.000 0.282 10 L C 0.834 177.709 176.870 0.007 0.000 1.051 10 L CA -0.845 53.998 54.840 0.005 0.000 0.804 10 L CB 1.692 43.755 42.059 0.007 0.000 1.197 10 L HN 0.138 nan 8.230 nan 0.000 0.431 11 V N -0.887 119.031 119.914 0.005 0.000 3.130 11 V HA 0.608 4.728 4.120 -0.001 0.000 0.310 11 V C -0.162 175.938 176.094 0.009 0.000 1.158 11 V CA -0.670 61.636 62.300 0.010 0.000 1.029 11 V CB 1.918 33.747 31.823 0.010 0.000 1.057 11 V HN 0.634 nan 8.190 nan 0.000 0.436 12 T N 3.953 118.515 114.554 0.013 0.000 2.856 12 T HA 0.682 5.032 4.350 -0.001 0.000 0.292 12 T C 0.004 174.713 174.700 0.014 0.000 0.980 12 T CA 0.133 62.240 62.100 0.011 0.000 1.091 12 T CB 0.550 69.425 68.868 0.012 0.000 0.936 12 T HN 0.966 nan 8.240 nan 0.000 0.503 13 I N -0.384 120.190 120.570 0.008 0.000 2.846 13 I HA 0.776 4.945 4.170 -0.001 0.000 0.307 13 I C -0.688 175.430 176.117 0.002 0.000 1.053 13 I CA -1.294 60.011 61.300 0.008 0.000 1.050 13 I CB 2.227 40.229 38.000 0.003 0.000 1.239 13 I HN 0.358 nan 8.210 nan 0.000 0.439 14 K N 4.901 125.302 120.400 0.002 0.000 2.413 14 K HA 0.696 5.015 4.320 -0.001 0.000 0.257 14 K C -1.794 174.800 176.600 -0.010 0.000 0.946 14 K CA -0.681 55.604 56.287 -0.005 0.000 0.823 14 K CB 2.065 34.564 32.500 -0.002 0.000 1.109 14 K HN 0.814 nan 8.250 nan 0.000 0.427 15 I N 2.598 123.156 120.570 -0.020 0.000 2.644 15 I HA 0.355 4.524 4.170 -0.001 0.000 0.291 15 I C 0.319 176.409 176.117 -0.044 0.000 1.180 15 I CA 0.040 61.321 61.300 -0.031 0.000 1.040 15 I CB 1.807 39.784 38.000 -0.038 0.000 1.255 15 I HN 0.867 nan 8.210 nan 0.000 0.422 16 G N 4.592 113.363 108.800 -0.049 0.000 2.258 16 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.274 16 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.274 16 G C 1.058 175.934 174.900 -0.039 0.000 1.021 16 G CA 0.569 45.636 45.100 -0.056 0.000 0.798 16 G HN 2.118 nan 8.290 nan 0.000 0.507 17 G N -2.127 106.657 108.800 -0.027 0.000 2.179 17 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.260 17 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.260 17 G C 0.192 175.081 174.900 -0.019 0.000 0.977 17 G CA 1.108 46.196 45.100 -0.020 0.000 0.641 17 G HN 1.231 nan 8.290 nan 0.000 0.533 18 Q N -0.395 119.391 119.800 -0.023 0.000 2.312 18 Q HA 0.697 5.037 4.340 -0.001 0.000 0.263 18 Q C -0.007 175.982 176.000 -0.017 0.000 0.995 18 Q CA -0.779 55.011 55.803 -0.021 0.000 0.853 18 Q CB 2.024 30.745 28.738 -0.028 0.000 1.300 18 Q HN 0.330 nan 8.270 nan 0.000 0.448 19 L N 2.432 123.648 121.223 -0.013 0.000 2.326 19 L HA 0.473 4.813 4.340 -0.001 0.000 0.278 19 L C -0.066 176.797 176.870 -0.010 0.000 1.092 19 L CA -0.089 54.746 54.840 -0.009 0.000 0.810 19 L CB 0.590 42.646 42.059 -0.005 0.000 1.153 19 L HN 0.436 nan 8.230 nan 0.000 0.439 20 K N 1.994 122.389 120.400 -0.009 0.000 2.509 20 K HA 0.457 4.777 4.320 -0.001 0.000 0.266 20 K C -1.269 175.328 176.600 -0.005 0.000 0.987 20 K CA -1.058 55.223 56.287 -0.010 0.000 0.868 20 K CB 2.362 34.853 32.500 -0.015 0.000 1.421 20 K HN 0.328 nan 8.250 nan 0.000 0.444 21 E N 0.795 120.992 120.200 -0.005 0.000 2.231 21 E HA 0.582 4.931 4.350 -0.001 0.000 0.277 21 E C -1.036 175.562 176.600 -0.004 0.000 0.999 21 E CA -0.447 55.952 56.400 -0.002 0.000 0.827 21 E CB 1.891 31.591 29.700 -0.001 0.000 1.101 21 E HN 0.664 nan 8.360 nan 0.000 0.393 22 A N 2.325 125.143 122.820 -0.002 0.000 2.572 22 A HA 0.530 4.849 4.320 -0.001 0.000 0.295 22 A C -1.493 176.089 177.584 -0.004 0.000 1.072 22 A CA -0.723 51.312 52.037 -0.004 0.000 0.691 22 A CB 1.207 20.204 19.000 -0.005 0.000 1.291 22 A HN 0.415 nan 8.150 nan 0.000 0.404 23 L N 1.647 122.866 121.223 -0.007 0.000 2.276 23 L HA 0.523 4.863 4.340 -0.001 0.000 0.286 23 L C -0.632 176.231 176.870 -0.011 0.000 1.061 23 L CA -0.218 54.617 54.840 -0.009 0.000 0.807 23 L CB 0.575 42.629 42.059 -0.010 0.000 1.177 23 L HN 0.579 nan 8.230 nan 0.000 0.429 24 L N 5.127 126.341 121.223 -0.014 0.000 2.385 24 L HA 0.261 4.601 4.340 -0.001 0.000 0.281 24 L C -0.436 176.421 176.870 -0.020 0.000 1.106 24 L CA 0.012 54.841 54.840 -0.018 0.000 0.856 24 L CB 0.276 42.322 42.059 -0.023 0.000 1.186 24 L HN 0.598 nan 8.230 nan 0.000 0.453 25 D N 1.902 122.291 120.400 -0.019 0.000 2.420 25 D HA 0.100 4.739 4.640 -0.001 0.000 0.255 25 D C 1.145 177.434 176.300 -0.019 0.000 1.185 25 D CA -0.386 53.602 54.000 -0.020 0.000 0.904 25 D CB 1.391 42.180 40.800 -0.018 0.000 1.102 25 D HN 0.571 nan 8.370 nan 0.000 0.534 26 T N -0.329 114.213 114.554 -0.020 0.000 2.962 26 T HA 0.007 4.356 4.350 -0.001 0.000 0.270 26 T C 1.682 176.372 174.700 -0.015 0.000 1.088 26 T CA 0.788 62.879 62.100 -0.016 0.000 1.127 26 T CB 0.023 68.883 68.868 -0.013 0.000 0.883 26 T HN 0.294 nan 8.240 nan 0.000 0.493 27 G N 0.594 109.382 108.800 -0.021 0.000 3.088 27 G HA2 0.521 4.480 3.960 -0.001 0.000 0.212 27 G HA3 0.521 4.480 3.960 -0.001 0.000 0.212 27 G C 0.330 175.216 174.900 -0.023 0.000 1.173 27 G CA -0.002 45.085 45.100 -0.022 0.000 0.779 27 G HN 0.826 nan 8.290 nan 0.000 0.540 28 A N 0.184 122.993 122.820 -0.019 0.000 2.303 28 A HA 0.551 4.871 4.320 -0.001 0.000 0.320 28 A C 0.605 178.183 177.584 -0.009 0.000 1.192 28 A CA -0.515 51.511 52.037 -0.017 0.000 0.821 28 A CB 1.057 20.047 19.000 -0.016 0.000 1.188 28 A HN 0.027 nan 8.150 nan 0.000 0.492 29 D N 0.844 121.240 120.400 -0.007 0.000 2.144 29 D HA -0.049 4.590 4.640 -0.001 0.000 0.199 29 D C -0.054 176.251 176.300 0.007 0.000 0.984 29 D CA 1.607 55.608 54.000 0.002 0.000 0.834 29 D CB 0.246 41.050 40.800 0.006 0.000 0.955 29 D HN 0.613 nan 8.370 nan 0.000 0.465 30 D N -0.696 119.709 120.400 0.007 0.000 2.374 30 D HA 0.265 4.905 4.640 -0.001 0.000 0.239 30 D C -0.361 175.946 176.300 0.012 0.000 0.991 30 D CA -0.320 53.689 54.000 0.016 0.000 0.960 30 D CB 1.589 42.403 40.800 0.023 0.000 1.284 30 D HN -0.274 nan 8.370 nan 0.000 0.512 31 T N 0.587 115.152 114.554 0.019 0.000 2.744 31 T HA 0.450 4.800 4.350 -0.001 0.000 0.291 31 T C -0.184 174.528 174.700 0.020 0.000 0.957 31 T CA -0.468 61.641 62.100 0.015 0.000 1.002 31 T CB 0.768 69.647 68.868 0.017 0.000 0.919 31 T HN 0.032 nan 8.240 nan 0.000 0.468 32 V N 5.574 125.495 119.914 0.011 0.000 2.483 32 V HA 0.502 4.622 4.120 -0.001 0.000 0.297 32 V C -0.601 175.494 176.094 0.001 0.000 1.027 32 V CA -0.944 61.363 62.300 0.011 0.000 0.855 32 V CB 1.546 33.373 31.823 0.006 0.000 0.995 32 V HN 0.714 nan 8.190 nan 0.000 0.424 33 I N 3.560 124.129 120.570 -0.002 0.000 2.530 33 I HA 0.430 4.600 4.170 -0.001 0.000 0.297 33 I C 0.674 176.779 176.117 -0.020 0.000 1.011 33 I CA -0.684 60.606 61.300 -0.015 0.000 1.107 33 I CB 2.073 40.056 38.000 -0.027 0.000 1.285 33 I HN 0.877 nan 8.210 nan 0.000 0.436 34 E N 4.818 125.004 120.200 -0.023 0.000 2.442 34 E HA 0.022 4.372 4.350 -0.001 0.000 0.260 34 E C -0.591 175.986 176.600 -0.037 0.000 1.148 34 E CA -0.483 55.901 56.400 -0.026 0.000 0.976 34 E CB 0.603 30.290 29.700 -0.023 0.000 0.967 34 E HN 0.340 nan 8.360 nan 0.000 0.454 35 E N 1.570 121.747 120.200 -0.038 0.000 2.558 35 E HA 0.020 4.369 4.350 -0.001 0.000 0.255 35 E C 0.174 176.741 176.600 -0.056 0.000 0.968 35 E CA 0.778 57.149 56.400 -0.049 0.000 0.939 35 E CB 0.184 29.858 29.700 -0.044 0.000 0.921 35 E HN 0.506 nan 8.360 nan 0.000 0.477 36 M N -0.771 118.784 119.600 -0.076 0.000 2.732 36 M HA 0.321 4.801 4.480 -0.001 0.000 0.272 36 M C -0.688 175.542 176.300 -0.117 0.000 1.203 36 M CA -0.953 54.296 55.300 -0.086 0.000 0.841 36 M CB 1.879 34.424 32.600 -0.092 0.000 1.685 36 M HN 0.155 nan 8.290 nan 0.000 0.492 37 S N 1.293 116.931 115.700 -0.102 0.000 2.562 37 S HA 0.795 5.264 4.470 -0.001 0.000 0.275 37 S C -0.947 173.532 174.600 -0.202 0.000 1.281 37 S CA -0.532 57.602 58.200 -0.111 0.000 1.045 37 S CB 0.488 63.663 63.200 -0.041 0.000 0.962 37 S HN 0.645 nan 8.310 nan 0.000 0.503 38 L N 4.030 125.056 121.223 -0.328 0.000 2.371 38 L HA 0.580 4.919 4.340 -0.001 0.000 0.262 38 L C -2.270 174.523 176.870 -0.127 0.000 1.006 38 L CA -2.394 52.213 54.840 -0.388 0.000 0.818 38 L CB 2.322 43.853 42.059 -0.881 0.000 1.354 38 L HN 0.538 nan 8.230 nan 0.000 0.415 39 P HA 0.480 nan 4.420 nan 0.000 0.276 39 P C -0.022 177.398 177.300 0.200 0.000 1.244 39 P CA 0.119 63.271 63.100 0.087 0.000 0.801 39 P CB 0.987 32.715 31.700 0.046 0.000 1.006 40 G N 0.531 109.455 108.800 0.207 0.000 2.660 40 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.247 40 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.247 40 G C -0.857 174.202 174.900 0.266 0.000 1.328 40 G CA -0.897 44.325 45.100 0.203 0.000 0.884 40 G HN 0.649 nan 8.290 nan 0.000 0.531 41 R N -0.218 120.373 120.500 0.152 0.000 2.560 41 R HA 0.616 4.955 4.340 -0.001 0.000 0.270 41 R C 0.301 176.609 176.300 0.015 0.000 1.074 41 R CA 0.267 56.381 56.100 0.024 0.000 1.140 41 R CB 0.962 31.225 30.300 -0.062 0.000 1.073 41 R HN 0.827 nan 8.270 nan 0.000 0.527 42 W N 0.267 121.409 121.300 -0.264 0.000 3.075 42 W HA 0.524 5.185 4.660 0.001 0.000 0.334 42 W C -1.538 174.821 176.519 -0.266 0.000 1.243 42 W CA -1.089 55.968 57.345 -0.480 0.000 1.170 42 W CB 0.976 29.787 29.460 -1.081 0.000 1.452 42 W HN 0.552 nan 8.180 nan 0.000 0.572 43 K N 1.190 121.652 120.400 0.102 0.000 2.508 43 K HA 0.604 4.923 4.320 -0.001 0.000 0.260 43 K C -2.961 173.809 176.600 0.283 0.000 0.949 43 K CA -1.799 54.514 56.287 0.043 0.000 0.834 43 K CB 2.741 35.208 32.500 -0.055 0.000 1.365 43 K HN 0.032 nan 8.250 nan 0.000 0.437 44 P HA 0.163 nan 4.420 nan 0.000 0.274 44 P C -1.319 176.053 177.300 0.119 0.000 1.231 44 P CA -0.268 62.972 63.100 0.233 0.000 0.790 44 P CB 1.064 32.893 31.700 0.215 0.000 0.951 45 K N 1.691 122.150 120.400 0.099 0.000 2.551 45 K HA 0.526 4.845 4.320 -0.001 0.000 0.269 45 K C -1.139 175.512 176.600 0.084 0.000 0.949 45 K CA -0.746 55.589 56.287 0.079 0.000 0.849 45 K CB 1.826 34.373 32.500 0.079 0.000 1.411 45 K HN 0.414 nan 8.250 nan 0.000 0.432 46 M N 5.206 124.864 119.600 0.096 0.000 2.243 46 M HA 0.445 4.925 4.480 -0.001 0.000 0.324 46 M C -0.416 176.043 176.300 0.264 0.000 1.031 46 M CA -0.943 54.452 55.300 0.158 0.000 0.949 46 M CB 1.332 33.977 32.600 0.074 0.000 1.615 46 M HN 0.506 nan 8.290 nan 0.000 0.430 47 I N -0.412 120.322 120.570 0.275 0.000 2.569 47 I HA 0.963 5.132 4.170 -0.001 0.000 0.296 47 I C -0.131 175.985 176.117 -0.002 0.000 1.028 47 I CA -0.779 60.625 61.300 0.173 0.000 1.082 47 I CB 2.000 40.039 38.000 0.066 0.000 1.264 47 I HN 0.650 nan 8.210 nan 0.000 0.429 48 G N 2.374 110.985 108.800 -0.314 0.000 2.434 48 G HA2 0.786 4.745 3.960 -0.001 0.000 0.330 48 G HA3 0.786 4.745 3.960 -0.001 0.000 0.330 48 G C -0.477 174.170 174.900 -0.421 0.000 1.155 48 G CA -0.402 44.157 45.100 -0.902 0.000 0.917 48 G HN 1.148 nan 8.290 nan 0.000 0.493 49 G N -0.482 108.072 108.800 -0.409 0.000 2.677 49 G HA2 0.374 4.333 3.960 -0.001 0.000 0.283 49 G HA3 0.374 4.333 3.960 -0.001 0.000 0.283 49 G C 0.534 175.324 174.900 -0.184 0.000 1.221 49 G CA 0.034 45.003 45.100 -0.218 0.000 0.851 49 G HN 0.651 nan 8.290 nan 0.000 0.504 50 I N 0.817 121.319 120.570 -0.113 0.000 2.226 50 I HA 0.097 4.266 4.170 -0.001 0.000 0.245 50 I C 2.335 178.409 176.117 -0.071 0.000 1.100 50 I CA 2.874 64.125 61.300 -0.081 0.000 1.374 50 I CB -0.119 37.849 38.000 -0.055 0.000 1.057 50 I HN 0.538 nan 8.210 nan 0.000 0.413 51 G N -1.496 107.268 108.800 -0.060 0.000 2.939 51 G HA2 0.535 4.495 3.960 -0.001 0.000 0.216 51 G HA3 0.535 4.495 3.960 -0.001 0.000 0.216 51 G C 0.704 175.588 174.900 -0.026 0.000 1.125 51 G CA 0.461 45.540 45.100 -0.034 0.000 0.766 51 G HN 0.838 nan 8.290 nan 0.000 0.541 52 G N -0.686 108.066 108.800 -0.080 0.000 2.250 52 G HA2 0.150 4.110 3.960 -0.001 0.000 0.196 52 G HA3 0.150 4.110 3.960 -0.001 0.000 0.196 52 G C -1.242 173.533 174.900 -0.208 0.000 1.308 52 G CA -0.888 44.199 45.100 -0.022 0.000 1.207 52 G HN 0.247 nan 8.290 nan 0.000 0.505 53 F N 0.463 120.415 119.950 0.003 0.000 2.561 53 F HA 0.849 5.375 4.527 -0.001 0.000 0.321 53 F C 0.635 176.437 175.800 0.004 0.000 1.065 53 F CA -0.622 57.380 58.000 0.005 0.000 0.934 53 F CB 2.297 41.300 39.000 0.006 0.000 1.215 53 F HN 0.557 nan 8.300 nan 0.000 0.471 54 M N 3.049 122.753 119.600 0.172 0.000 2.393 54 M HA 0.391 4.871 4.480 -0.001 0.000 0.316 54 M C -1.157 175.211 176.300 0.114 0.000 1.087 54 M CA -0.717 54.645 55.300 0.103 0.000 0.937 54 M CB 1.790 34.417 32.600 0.045 0.000 1.668 54 M HN 0.620 nan 8.290 nan 0.000 0.438 55 K N 4.074 124.521 120.400 0.079 0.000 2.234 55 K HA 0.567 4.887 4.320 -0.001 0.000 0.282 55 K C -1.098 175.524 176.600 0.035 0.000 1.039 55 K CA -0.537 55.787 56.287 0.062 0.000 0.928 55 K CB 0.827 33.354 32.500 0.046 0.000 1.039 55 K HN 0.588 nan 8.250 nan 0.000 0.470 56 V N 0.764 120.700 119.914 0.036 0.000 3.141 56 V HA 0.620 4.739 4.120 -0.001 0.000 0.312 56 V C -1.025 175.064 176.094 -0.008 0.000 1.157 56 V CA -1.279 61.026 62.300 0.010 0.000 1.041 56 V CB 1.810 33.653 31.823 0.032 0.000 1.071 56 V HN 0.758 nan 8.190 nan 0.000 0.441 57 R N 1.398 121.856 120.500 -0.069 0.000 2.346 57 R HA 0.502 4.842 4.340 -0.001 0.000 0.311 57 R C -0.715 175.586 176.300 0.002 0.000 0.983 57 R CA -0.448 55.571 56.100 -0.135 0.000 0.880 57 R CB 1.773 31.728 30.300 -0.575 0.000 1.100 57 R HN 0.887 nan 8.270 nan 0.000 0.453 58 Q N 3.373 123.196 119.800 0.038 0.000 2.340 58 Q HA 0.216 4.555 4.340 -0.001 0.000 0.259 58 Q C -1.486 174.520 176.000 0.011 0.000 0.964 58 Q CA -0.487 55.361 55.803 0.075 0.000 0.900 58 Q CB 0.749 29.534 28.738 0.079 0.000 1.228 58 Q HN 0.512 nan 8.270 nan 0.000 0.449 59 Y N 2.431 122.804 120.300 0.122 0.000 2.335 59 Y HA 0.320 4.869 4.550 -0.001 0.000 0.338 59 Y C -0.136 175.811 175.900 0.079 0.000 0.977 59 Y CA -0.756 57.417 58.100 0.121 0.000 1.114 59 Y CB 1.429 39.946 38.460 0.094 0.000 1.182 59 Y HN 0.575 nan 8.280 nan 0.000 0.463 60 D N 2.242 122.761 120.400 0.198 0.000 2.268 60 D HA 0.201 4.840 4.640 -0.001 0.000 0.249 60 D C -0.399 175.970 176.300 0.115 0.000 1.008 60 D CA -0.417 53.658 54.000 0.126 0.000 0.939 60 D CB 1.305 42.154 40.800 0.081 0.000 1.170 60 D HN 0.586 nan 8.370 nan 0.000 0.468 61 Q N -0.161 119.687 119.800 0.081 0.000 2.460 61 Q HA -0.157 4.183 4.340 -0.001 0.000 0.311 61 Q C -0.661 175.376 176.000 0.063 0.000 1.396 61 Q CA 0.390 56.230 55.803 0.062 0.000 0.838 61 Q CB -0.856 27.915 28.738 0.054 0.000 1.140 61 Q HN 0.350 nan 8.270 nan 0.000 0.415 62 I N 1.194 121.801 120.570 0.061 0.000 2.359 62 I HA 0.377 4.546 4.170 -0.001 0.000 0.294 62 I C 0.834 176.966 176.117 0.026 0.000 0.987 62 I CA -0.656 60.668 61.300 0.040 0.000 1.225 62 I CB 1.189 39.209 38.000 0.034 0.000 1.366 62 I HN 0.184 nan 8.210 nan 0.000 0.466 63 I N 6.696 127.276 120.570 0.016 0.000 2.472 63 I HA 0.395 4.564 4.170 -0.001 0.000 0.290 63 I C 0.062 176.183 176.117 0.007 0.000 1.016 63 I CA -0.222 61.086 61.300 0.014 0.000 1.348 63 I CB 1.033 39.040 38.000 0.012 0.000 1.417 63 I HN 0.323 nan 8.210 nan 0.000 0.521 64 I N 4.666 125.243 120.570 0.012 0.000 2.722 64 I HA 0.310 4.479 4.170 -0.001 0.000 0.295 64 I C -0.607 175.521 176.117 0.019 0.000 1.161 64 I CA -0.646 60.660 61.300 0.010 0.000 1.032 64 I CB 2.549 40.554 38.000 0.009 0.000 1.244 64 I HN 0.588 nan 8.210 nan 0.000 0.421 65 E N 5.905 126.116 120.200 0.019 0.000 2.151 65 E HA 0.581 4.931 4.350 -0.001 0.000 0.275 65 E C -1.459 175.165 176.600 0.039 0.000 0.936 65 E CA -0.587 55.832 56.400 0.032 0.000 0.777 65 E CB 1.554 31.265 29.700 0.020 0.000 1.108 65 E HN 0.438 nan 8.360 nan 0.000 0.401 66 I N 3.914 124.523 120.570 0.065 0.000 2.382 66 I HA 0.314 4.484 4.170 -0.001 0.000 0.285 66 I C 0.339 176.514 176.117 0.096 0.000 1.007 66 I CA -0.426 60.908 61.300 0.057 0.000 1.142 66 I CB 1.695 39.715 38.000 0.034 0.000 1.289 66 I HN 0.796 nan 8.210 nan 0.000 0.453 67 A N 4.825 127.690 122.820 0.075 0.000 2.748 67 A HA -0.108 4.211 4.320 -0.001 0.000 0.297 67 A C 1.529 179.216 177.584 0.172 0.000 1.508 67 A CA 1.072 53.171 52.037 0.104 0.000 0.799 67 A CB -1.825 17.227 19.000 0.087 0.000 1.011 67 A HN 1.810 nan 8.150 nan 0.000 0.500 68 G N -2.462 106.399 108.800 0.102 0.000 2.199 68 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.254 68 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.254 68 G C -0.053 174.823 174.900 -0.040 0.000 0.982 68 G CA 0.582 45.699 45.100 0.028 0.000 0.632 68 G HN 1.511 nan 8.290 nan 0.000 0.529 69 H N 1.332 120.402 119.070 0.001 0.000 2.504 69 H HA 0.321 4.876 4.556 -0.001 0.000 0.322 69 H C 0.162 175.491 175.328 0.002 0.000 1.055 69 H CA -0.495 55.554 56.048 0.002 0.000 1.231 69 H CB 0.950 30.713 29.762 0.002 0.000 1.417 69 H HN 0.256 nan 8.280 nan 0.000 0.472 70 K N 1.977 122.422 120.400 0.074 0.000 2.270 70 K HA 0.600 4.920 4.320 -0.001 0.000 0.276 70 K C -0.342 176.292 176.600 0.058 0.000 1.023 70 K CA -0.444 55.872 56.287 0.048 0.000 0.955 70 K CB 1.387 33.899 32.500 0.020 0.000 0.975 70 K HN 0.588 nan 8.250 nan 0.000 0.471 71 A N 2.805 125.651 122.820 0.043 0.000 2.609 71 A HA 0.692 5.012 4.320 -0.001 0.000 0.291 71 A C -1.605 175.996 177.584 0.028 0.000 1.096 71 A CA -0.800 51.259 52.037 0.037 0.000 0.684 71 A CB 1.360 20.382 19.000 0.037 0.000 1.282 71 A HN 0.754 nan 8.150 nan 0.000 0.412 72 I N 0.060 120.647 120.570 0.027 0.000 2.647 72 I HA 0.787 4.956 4.170 -0.001 0.000 0.295 72 I C 0.116 176.251 176.117 0.030 0.000 1.078 72 I CA 0.190 61.506 61.300 0.027 0.000 1.048 72 I CB 2.218 40.234 38.000 0.026 0.000 1.239 72 I HN 1.308 nan 8.210 nan 0.000 0.421 73 G N 3.397 112.218 108.800 0.035 0.000 2.341 73 G HA2 0.221 4.180 3.960 -0.001 0.000 0.299 73 G HA3 0.221 4.180 3.960 -0.001 0.000 0.299 73 G C -1.373 173.559 174.900 0.053 0.000 1.274 73 G CA -0.574 44.550 45.100 0.039 0.000 0.853 73 G HN 0.463 nan 8.290 nan 0.000 0.493 74 T N 0.320 114.908 114.554 0.057 0.000 2.884 74 T HA 0.510 4.859 4.350 -0.001 0.000 0.298 74 T C -0.146 174.601 174.700 0.078 0.000 0.998 74 T CA 0.060 62.206 62.100 0.077 0.000 1.124 74 T CB 1.252 70.161 68.868 0.069 0.000 0.931 74 T HN 0.588 nan 8.240 nan 0.000 0.531 75 V N 5.152 125.132 119.914 0.109 0.000 2.487 75 V HA 0.435 4.554 4.120 -0.001 0.000 0.298 75 V C -0.196 175.988 176.094 0.151 0.000 1.028 75 V CA -0.890 61.467 62.300 0.095 0.000 0.860 75 V CB 1.628 33.484 31.823 0.056 0.000 0.991 75 V HN 0.706 nan 8.190 nan 0.000 0.427 76 L N 4.995 126.280 121.223 0.105 0.000 2.307 76 L HA 0.689 5.028 4.340 -0.001 0.000 0.282 76 L C -0.620 176.301 176.870 0.085 0.000 1.051 76 L CA -0.787 54.119 54.840 0.110 0.000 0.804 76 L CB 1.780 43.881 42.059 0.069 0.000 1.197 76 L HN 0.326 nan 8.230 nan 0.000 0.431 77 V N 1.917 121.890 119.914 0.098 0.000 2.448 77 V HA 0.916 5.035 4.120 -0.001 0.000 0.295 77 V C 0.343 176.436 176.094 -0.002 0.000 1.025 77 V CA -0.240 62.084 62.300 0.041 0.000 0.859 77 V CB 1.380 33.237 31.823 0.057 0.000 0.988 77 V HN 1.006 nan 8.190 nan 0.000 0.431 78 G N 4.861 113.653 108.800 -0.015 0.000 2.489 78 G HA2 0.512 4.471 3.960 -0.001 0.000 0.305 78 G HA3 0.512 4.471 3.960 -0.001 0.000 0.305 78 G C -3.113 171.775 174.900 -0.019 0.000 1.311 78 G CA -0.611 44.475 45.100 -0.022 0.000 0.813 78 G HN 0.380 nan 8.290 nan 0.000 0.480 79 P HA 0.176 nan 4.420 nan 0.000 0.220 79 P C 0.211 177.505 177.300 -0.009 0.000 1.778 79 P CA 0.234 63.326 63.100 -0.013 0.000 0.912 79 P CB -0.089 31.605 31.700 -0.010 0.000 1.861 80 T N 2.134 116.682 114.554 -0.010 0.000 2.869 80 T HA 0.266 4.615 4.350 -0.001 0.000 0.295 80 T C -1.094 173.599 174.700 -0.011 0.000 0.987 80 T CA -1.782 60.312 62.100 -0.010 0.000 1.109 80 T CB 0.652 69.514 68.868 -0.010 0.000 0.932 80 T HN 0.087 nan 8.240 nan 0.000 0.518 81 P HA 0.158 nan 4.420 nan 0.000 0.236 81 P C -0.349 176.945 177.300 -0.010 0.000 1.177 81 P CA 0.233 63.327 63.100 -0.009 0.000 0.773 81 P CB 0.282 31.977 31.700 -0.008 0.000 0.878 82 V N 1.017 120.925 119.914 -0.010 0.000 2.686 82 V HA 0.246 4.366 4.120 -0.001 0.000 0.306 82 V C -0.298 175.790 176.094 -0.011 0.000 1.065 82 V CA -1.001 61.293 62.300 -0.010 0.000 0.894 82 V CB 1.961 33.778 31.823 -0.010 0.000 1.004 82 V HN -0.068 nan 8.190 nan 0.000 0.424 83 N N 4.996 123.689 118.700 -0.010 0.000 2.497 83 N HA 0.429 5.169 4.740 -0.001 0.000 0.268 83 N C -0.428 175.076 175.510 -0.009 0.000 1.171 83 N CA 0.016 53.060 53.050 -0.010 0.000 0.948 83 N CB 1.444 39.924 38.487 -0.011 0.000 1.069 83 N HN 0.824 nan 8.380 nan 0.000 0.460 84 I N -0.891 119.674 120.570 -0.008 0.000 2.465 84 I HA 0.476 4.645 4.170 -0.001 0.000 0.291 84 I C -0.806 175.307 176.117 -0.005 0.000 1.014 84 I CA -0.935 60.360 61.300 -0.008 0.000 1.093 84 I CB 1.600 39.594 38.000 -0.011 0.000 1.267 84 I HN 0.075 nan 8.210 nan 0.000 0.431 85 I N 5.846 126.412 120.570 -0.007 0.000 2.291 85 I HA 0.451 4.621 4.170 -0.001 0.000 0.290 85 I C 0.937 177.050 176.117 -0.007 0.000 1.050 85 I CA 0.067 61.364 61.300 -0.005 0.000 1.245 85 I CB 0.439 38.434 38.000 -0.007 0.000 1.405 85 I HN 0.880 nan 8.210 nan 0.000 0.478 86 G N 5.681 114.480 108.800 -0.003 0.000 2.557 86 G HA2 0.383 4.343 3.960 -0.001 0.000 0.302 86 G HA3 0.383 4.343 3.960 -0.001 0.000 0.302 86 G C 0.888 175.787 174.900 -0.002 0.000 1.311 86 G CA -0.531 44.567 45.100 -0.004 0.000 1.030 86 G HN 0.553 nan 8.290 nan 0.000 0.509 87 R N 0.144 120.643 120.500 -0.002 0.000 2.127 87 R HA -0.138 4.202 4.340 -0.001 0.000 0.238 87 R C 2.383 178.684 176.300 0.002 0.000 1.134 87 R CA 1.452 57.551 56.100 -0.002 0.000 0.975 87 R CB -0.187 30.112 30.300 -0.000 0.000 0.865 87 R HN 0.704 nan 8.270 nan 0.000 0.447 88 N N 1.205 119.910 118.700 0.008 0.000 2.272 88 N HA -0.193 4.546 4.740 -0.001 0.000 0.185 88 N C 1.496 177.013 175.510 0.012 0.000 1.014 88 N CA 1.458 54.515 53.050 0.012 0.000 0.870 88 N CB -0.200 38.298 38.487 0.019 0.000 0.975 88 N HN 0.307 nan 8.380 nan 0.000 0.433 89 L N -0.305 120.923 121.223 0.008 0.000 2.470 89 L HA 0.232 4.572 4.340 -0.001 0.000 0.219 89 L C 2.388 179.257 176.870 -0.003 0.000 1.071 89 L CA -0.046 54.798 54.840 0.008 0.000 0.850 89 L CB -0.083 41.982 42.059 0.010 0.000 1.040 89 L HN -0.026 nan 8.230 nan 0.000 0.475 90 L N 0.199 121.416 121.223 -0.010 0.000 2.079 90 L HA -0.204 4.135 4.340 -0.001 0.000 0.210 90 L C 2.832 179.688 176.870 -0.022 0.000 1.081 90 L CA 2.002 56.828 54.840 -0.023 0.000 0.752 90 L CB -1.048 40.998 42.059 -0.022 0.000 0.896 90 L HN 0.451 nan 8.230 nan 0.000 0.433 91 T N -3.466 111.082 114.554 -0.011 0.000 2.759 91 T HA -0.223 4.126 4.350 -0.001 0.000 0.269 91 T C 1.814 176.511 174.700 -0.005 0.000 1.042 91 T CA 0.936 63.032 62.100 -0.008 0.000 1.140 91 T CB -0.242 68.625 68.868 -0.001 0.000 0.864 91 T HN 0.263 nan 8.240 nan 0.000 0.455 92 Q N 1.237 121.038 119.800 0.001 0.000 2.297 92 Q HA 0.156 4.495 4.340 -0.001 0.000 0.204 92 Q C 2.383 178.394 176.000 0.018 0.000 0.962 92 Q CA 0.984 56.795 55.803 0.013 0.000 0.879 92 Q CB -0.396 28.354 28.738 0.020 0.000 0.947 92 Q HN 0.912 nan 8.270 nan 0.000 0.462 93 I N -4.118 116.446 120.570 -0.009 0.000 3.875 93 I HA 0.368 4.537 4.170 -0.001 0.000 0.329 93 I C 0.803 176.871 176.117 -0.081 0.000 1.295 93 I CA 0.566 61.840 61.300 -0.043 0.000 1.129 93 I CB -0.053 37.867 38.000 -0.132 0.000 1.008 93 I HN 0.112 nan 8.210 nan 0.000 0.413 94 G N 1.817 110.593 108.800 -0.040 0.000 2.147 94 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.244 94 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.244 94 G C 0.359 175.226 174.900 -0.054 0.000 1.005 94 G CA 0.057 45.136 45.100 -0.035 0.000 0.713 94 G HN 0.949 nan 8.290 nan 0.000 0.515 95 A N 0.184 122.966 122.820 -0.065 0.000 2.440 95 A HA 0.786 5.105 4.320 -0.001 0.000 0.251 95 A C 0.820 178.383 177.584 -0.035 0.000 1.089 95 A CA 1.144 53.145 52.037 -0.060 0.000 0.779 95 A CB 0.455 19.417 19.000 -0.063 0.000 1.022 95 A HN 1.862 nan 8.150 nan 0.000 0.492 96 T N -0.042 114.495 114.554 -0.028 0.000 2.906 96 T HA 0.592 4.941 4.350 -0.001 0.000 0.295 96 T C -0.744 173.955 174.700 -0.003 0.000 1.075 96 T CA -0.722 61.368 62.100 -0.016 0.000 1.005 96 T CB 1.132 69.988 68.868 -0.019 0.000 1.136 96 T HN 0.682 nan 8.240 nan 0.000 0.498 97 L N 2.032 123.266 121.223 0.018 0.000 2.289 97 L HA 0.675 5.015 4.340 -0.001 0.000 0.285 97 L C -1.051 175.864 176.870 0.075 0.000 1.049 97 L CA -0.212 54.664 54.840 0.060 0.000 0.804 97 L CB 0.766 42.873 42.059 0.081 0.000 1.195 97 L HN 0.821 nan 8.230 nan 0.000 0.428 98 N N 4.789 123.549 118.700 0.100 0.000 2.258 98 N HA 0.784 5.524 4.740 -0.001 0.000 0.299 98 N C -1.335 174.291 175.510 0.193 0.000 1.047 98 N CA -0.351 52.727 53.050 0.047 0.000 0.814 98 N CB 1.632 40.122 38.487 0.004 0.000 1.413 98 N HN 0.477 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.928 119.950 -0.036 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.977 58.000 -0.038 0.000 1.383 99 F CB 0.000 38.972 39.000 -0.046 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574