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 2o4p_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL 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 0.000 177.312 177.300 0.019 0.000 1.155 1 P CA 0.000 63.121 63.100 0.035 0.000 0.800 1 P CB 0.000 31.723 31.700 0.039 0.000 0.726 2 Q N 0.854 120.670 119.800 0.026 0.000 2.341 2 Q HA 0.668 5.008 4.340 0.000 0.000 0.268 2 Q C -1.216 174.803 176.000 0.032 0.000 1.013 2 Q CA -0.598 55.220 55.803 0.025 0.000 0.798 2 Q CB 0.949 29.707 28.738 0.032 0.000 1.253 2 Q HN 0.413 nan 8.270 nan 0.000 0.457 3 I N 4.312 124.895 120.570 0.022 0.000 2.330 3 I HA 0.260 4.430 4.170 0.000 0.000 0.289 3 I C 0.542 176.671 176.117 0.021 0.000 1.001 3 I CA -0.650 60.665 61.300 0.025 0.000 1.193 3 I CB 1.585 39.591 38.000 0.010 0.000 1.345 3 I HN 0.691 nan 8.210 nan 0.000 0.461 4 T N 3.654 118.239 114.554 0.053 0.000 2.816 4 T HA 0.461 4.811 4.350 0.000 0.000 0.282 4 T C 0.485 175.159 174.700 -0.044 0.000 0.993 4 T CA -0.588 61.528 62.100 0.027 0.000 0.994 4 T CB 1.327 70.316 68.868 0.202 0.000 1.025 4 T HN 0.479 nan 8.240 nan 0.000 0.529 5 L N -0.316 120.757 121.223 -0.251 0.000 3.066 5 L HA 0.328 4.668 4.340 0.000 0.000 0.265 5 L C 1.036 177.741 176.870 -0.275 0.000 1.232 5 L CA -0.560 54.130 54.840 -0.250 0.000 1.031 5 L CB -0.198 41.694 42.059 -0.278 0.000 1.379 5 L HN 0.759 nan 8.230 nan 0.000 0.563 6 W N 0.965 122.260 121.300 -0.009 0.000 2.402 6 W HA -0.028 4.629 4.660 -0.004 0.000 0.286 6 W C 1.074 177.588 176.519 -0.009 0.000 1.221 6 W CA 0.373 57.713 57.345 -0.009 0.000 1.257 6 W CB 0.063 29.519 29.460 -0.006 0.000 1.120 6 W HN -0.025 nan 8.180 nan 0.000 0.551 7 K N 0.089 120.589 120.400 0.167 0.000 2.295 7 K HA 0.413 4.733 4.320 0.000 0.000 0.239 7 K C -0.062 176.560 176.600 0.037 0.000 0.991 7 K CA -1.166 55.177 56.287 0.093 0.000 0.845 7 K CB 1.466 34.021 32.500 0.092 0.000 1.197 7 K HN -0.334 nan 8.250 nan 0.000 0.441 8 R N 2.125 122.638 120.500 0.022 0.000 2.537 8 R HA -0.002 4.339 4.340 0.000 0.000 0.281 8 R C -1.934 174.369 176.300 0.005 0.000 0.988 8 R CA -0.871 55.231 56.100 0.004 0.000 1.077 8 R CB -0.107 30.195 30.300 0.003 0.000 0.932 8 R HN 0.298 nan 8.270 nan 0.000 0.409 9 P HA 0.050 nan 4.420 nan 0.000 0.237 9 P C -0.791 176.508 177.300 -0.001 0.000 1.788 9 P CA 0.212 63.310 63.100 -0.004 0.000 1.061 9 P CB 0.058 31.748 31.700 -0.016 0.000 1.967 10 L N 2.740 123.967 121.223 0.005 0.000 2.265 10 L HA 0.388 4.728 4.340 0.000 0.000 0.288 10 L C 0.954 177.829 176.870 0.009 0.000 1.058 10 L CA -0.808 54.035 54.840 0.005 0.000 0.809 10 L CB 1.425 43.488 42.059 0.006 0.000 1.179 10 L HN 0.089 nan 8.230 nan 0.000 0.429 11 V N -0.408 119.510 119.914 0.008 0.000 3.103 11 V HA 0.617 4.737 4.120 0.000 0.000 0.318 11 V C 0.138 176.240 176.094 0.012 0.000 1.114 11 V CA -0.648 61.660 62.300 0.013 0.000 1.020 11 V CB 1.844 33.676 31.823 0.015 0.000 1.085 11 V HN 0.609 nan 8.190 nan 0.000 0.446 12 T N 3.755 118.319 114.554 0.016 0.000 2.817 12 T HA 0.622 4.972 4.350 0.000 0.000 0.293 12 T C 0.048 174.758 174.700 0.016 0.000 0.964 12 T CA 0.178 62.286 62.100 0.013 0.000 1.085 12 T CB 0.402 69.278 68.868 0.013 0.000 0.921 12 T HN 0.883 nan 8.240 nan 0.000 0.502 13 I N -0.121 120.455 120.570 0.010 0.000 3.023 13 I HA 0.814 4.985 4.170 0.000 0.000 0.312 13 I C -0.577 175.544 176.117 0.006 0.000 1.056 13 I CA -1.334 59.973 61.300 0.011 0.000 1.033 13 I CB 2.078 40.083 38.000 0.007 0.000 1.233 13 I HN 0.379 nan 8.210 nan 0.000 0.462 14 K N 3.643 124.047 120.400 0.006 0.000 2.471 14 K HA 0.689 5.009 4.320 0.000 0.000 0.252 14 K C -1.957 174.639 176.600 -0.006 0.000 0.938 14 K CA -0.622 55.665 56.287 -0.001 0.000 0.796 14 K CB 2.200 34.701 32.500 0.001 0.000 1.161 14 K HN 0.821 nan 8.250 nan 0.000 0.425 15 I N 2.966 123.527 120.570 -0.014 0.000 2.571 15 I HA 0.385 4.555 4.170 0.000 0.000 0.289 15 I C 0.273 176.372 176.117 -0.030 0.000 1.115 15 I CA 0.062 61.348 61.300 -0.023 0.000 1.045 15 I CB 1.821 39.803 38.000 -0.031 0.000 1.238 15 I HN 0.884 nan 8.210 nan 0.000 0.424 16 G N 4.751 113.533 108.800 -0.030 0.000 2.305 16 G HA2 -0.137 3.823 3.960 0.000 0.000 0.287 16 G HA3 -0.137 3.823 3.960 0.000 0.000 0.287 16 G C 1.034 175.921 174.900 -0.021 0.000 1.036 16 G CA 0.498 45.580 45.100 -0.030 0.000 0.887 16 G HN 2.072 nan 8.290 nan 0.000 0.505 17 G N -1.991 106.800 108.800 -0.016 0.000 2.175 17 G HA2 -0.271 3.689 3.960 0.000 0.000 0.265 17 G HA3 -0.271 3.689 3.960 0.000 0.000 0.265 17 G C 0.242 175.135 174.900 -0.012 0.000 0.979 17 G CA 1.237 46.330 45.100 -0.012 0.000 0.663 17 G HN 1.250 nan 8.290 nan 0.000 0.533 18 Q N -0.643 119.148 119.800 -0.015 0.000 2.316 18 Q HA 0.678 5.018 4.340 0.000 0.000 0.264 18 Q C -0.392 175.601 176.000 -0.012 0.000 0.987 18 Q CA -1.099 54.696 55.803 -0.015 0.000 0.852 18 Q CB 1.994 30.720 28.738 -0.020 0.000 1.287 18 Q HN 0.124 nan 8.270 nan 0.000 0.448 19 L N 2.891 124.109 121.223 -0.009 0.000 2.349 19 L HA 0.350 4.690 4.340 0.000 0.000 0.275 19 L C -0.288 176.578 176.870 -0.007 0.000 1.115 19 L CA 0.643 55.480 54.840 -0.006 0.000 0.820 19 L CB 0.479 42.536 42.059 -0.003 0.000 1.135 19 L HN 0.538 nan 8.230 nan 0.000 0.445 20 K N 2.255 122.652 120.400 -0.006 0.000 2.509 20 K HA 0.489 4.809 4.320 0.000 0.000 0.266 20 K C -1.096 175.503 176.600 -0.003 0.000 0.987 20 K CA -0.878 55.405 56.287 -0.007 0.000 0.868 20 K CB 2.204 34.697 32.500 -0.011 0.000 1.421 20 K HN 0.428 nan 8.250 nan 0.000 0.444 21 E N 0.538 120.737 120.200 -0.003 0.000 2.231 21 E HA 0.600 4.950 4.350 0.000 0.000 0.277 21 E C -1.233 175.366 176.600 -0.002 0.000 0.999 21 E CA -0.692 55.708 56.400 -0.001 0.000 0.827 21 E CB 1.789 31.489 29.700 -0.000 0.000 1.101 21 E HN 0.561 nan 8.360 nan 0.000 0.393 22 A N 2.621 125.440 122.820 -0.001 0.000 2.549 22 A HA 0.479 4.800 4.320 0.000 0.000 0.297 22 A C -1.700 175.883 177.584 -0.003 0.000 1.061 22 A CA -0.718 51.317 52.037 -0.003 0.000 0.690 22 A CB 1.155 20.154 19.000 -0.002 0.000 1.287 22 A HN 0.473 nan 8.150 nan 0.000 0.402 23 L N 2.114 123.334 121.223 -0.006 0.000 2.265 23 L HA 0.520 4.860 4.340 0.000 0.000 0.288 23 L C -0.646 176.218 176.870 -0.011 0.000 1.058 23 L CA -0.207 54.628 54.840 -0.008 0.000 0.809 23 L CB 0.540 42.592 42.059 -0.011 0.000 1.179 23 L HN 0.580 nan 8.230 nan 0.000 0.429 24 L N 5.257 126.473 121.223 -0.012 0.000 2.385 24 L HA 0.278 4.618 4.340 0.000 0.000 0.281 24 L C -0.232 176.626 176.870 -0.020 0.000 1.106 24 L CA 0.052 54.882 54.840 -0.016 0.000 0.856 24 L CB 0.240 42.288 42.059 -0.019 0.000 1.186 24 L HN 0.593 nan 8.230 nan 0.000 0.453 25 D N 2.448 122.837 120.400 -0.018 0.000 2.420 25 D HA 0.097 4.737 4.640 0.000 0.000 0.255 25 D C 1.081 177.370 176.300 -0.019 0.000 1.185 25 D CA -0.319 53.668 54.000 -0.021 0.000 0.904 25 D CB 1.578 42.366 40.800 -0.019 0.000 1.102 25 D HN 0.598 nan 8.370 nan 0.000 0.534 26 T N -0.249 114.292 114.554 -0.021 0.000 3.072 26 T HA 0.051 4.401 4.350 0.000 0.000 0.266 26 T C 1.656 176.347 174.700 -0.015 0.000 1.127 26 T CA 0.587 62.678 62.100 -0.016 0.000 1.107 26 T CB 0.149 69.008 68.868 -0.014 0.000 0.910 26 T HN 0.295 nan 8.240 nan 0.000 0.513 27 G N 0.652 109.439 108.800 -0.021 0.000 2.985 27 G HA2 0.489 4.449 3.960 0.000 0.000 0.209 27 G HA3 0.489 4.449 3.960 0.000 0.000 0.209 27 G C 0.446 175.335 174.900 -0.018 0.000 1.165 27 G CA 0.009 45.096 45.100 -0.022 0.000 0.776 27 G HN 0.798 nan 8.290 nan 0.000 0.541 28 A N 0.412 123.223 122.820 -0.014 0.000 2.276 28 A HA 0.527 4.848 4.320 0.000 0.000 0.316 28 A C 0.717 178.300 177.584 -0.001 0.000 1.229 28 A CA -0.487 51.545 52.037 -0.009 0.000 0.851 28 A CB 0.855 19.850 19.000 -0.008 0.000 1.165 28 A HN 0.053 nan 8.150 nan 0.000 0.513 29 D N 0.914 121.316 120.400 0.004 0.000 2.144 29 D HA -0.044 4.596 4.640 0.000 0.000 0.200 29 D C 0.005 176.314 176.300 0.015 0.000 0.978 29 D CA 1.528 55.534 54.000 0.011 0.000 0.833 29 D CB 0.233 41.044 40.800 0.017 0.000 0.961 29 D HN 0.625 nan 8.370 nan 0.000 0.470 30 D N -0.649 119.760 120.400 0.016 0.000 2.450 30 D HA 0.279 4.919 4.640 0.000 0.000 0.238 30 D C -0.368 175.943 176.300 0.019 0.000 1.020 30 D CA -0.353 53.660 54.000 0.023 0.000 1.010 30 D CB 1.573 42.392 40.800 0.032 0.000 1.342 30 D HN -0.279 nan 8.370 nan 0.000 0.530 31 T N 0.513 115.081 114.554 0.024 0.000 2.767 31 T HA 0.472 4.822 4.350 0.000 0.000 0.284 31 T C -0.295 174.419 174.700 0.025 0.000 0.973 31 T CA -0.491 61.621 62.100 0.020 0.000 0.996 31 T CB 0.942 69.823 68.868 0.022 0.000 0.927 31 T HN 0.049 nan 8.240 nan 0.000 0.456 32 V N 5.556 125.479 119.914 0.016 0.000 2.482 32 V HA 0.502 4.622 4.120 0.000 0.000 0.295 32 V C -0.411 175.686 176.094 0.005 0.000 1.026 32 V CA -0.863 61.446 62.300 0.015 0.000 0.856 32 V CB 1.382 33.210 31.823 0.009 0.000 1.001 32 V HN 0.723 nan 8.190 nan 0.000 0.424 33 L N 2.912 124.138 121.223 0.004 0.000 2.330 33 L HA 0.611 4.951 4.340 0.000 0.000 0.271 33 L C 0.484 177.345 176.870 -0.016 0.000 1.013 33 L CA -0.800 54.034 54.840 -0.009 0.000 0.816 33 L CB 2.140 44.188 42.059 -0.017 0.000 1.287 33 L HN 0.601 nan 8.230 nan 0.000 0.435 34 E N 0.662 120.850 120.200 -0.021 0.000 2.422 34 E HA -0.040 4.310 4.350 0.000 0.000 0.260 34 E C -0.381 176.198 176.600 -0.035 0.000 1.108 34 E CA -0.239 56.146 56.400 -0.025 0.000 0.943 34 E CB 0.499 30.185 29.700 -0.022 0.000 0.961 34 E HN 0.360 nan 8.360 nan 0.000 0.443 35 E N 2.143 122.320 120.200 -0.038 0.000 2.765 35 E HA -0.070 4.280 4.350 0.000 0.000 0.256 35 E C -0.641 175.928 176.600 -0.052 0.000 0.935 35 E CA 0.994 57.365 56.400 -0.048 0.000 0.954 35 E CB -0.031 29.642 29.700 -0.044 0.000 0.908 35 E HN 0.435 nan 8.360 nan 0.000 0.500 36 M N 0.993 120.551 119.600 -0.069 0.000 2.895 36 M HA 0.431 4.911 4.480 0.000 0.000 0.271 36 M C -1.167 175.065 176.300 -0.112 0.000 1.174 36 M CA -0.875 54.377 55.300 -0.080 0.000 0.816 36 M CB 1.490 34.039 32.600 -0.085 0.000 1.647 36 M HN 0.099 nan 8.290 nan 0.000 0.506 37 S N 1.481 117.117 115.700 -0.108 0.000 2.508 37 S HA 0.823 5.294 4.470 0.000 0.000 0.284 37 S C -0.731 173.742 174.600 -0.212 0.000 1.192 37 S CA -0.716 57.410 58.200 -0.124 0.000 1.070 37 S CB 0.772 63.937 63.200 -0.060 0.000 1.004 37 S HN 0.497 nan 8.310 nan 0.000 0.493 38 L N 3.647 124.656 121.223 -0.357 0.000 2.333 38 L HA 0.600 4.940 4.340 0.000 0.000 0.263 38 L C -2.100 174.646 176.870 -0.206 0.000 1.014 38 L CA -2.220 52.355 54.840 -0.441 0.000 0.820 38 L CB 1.722 43.221 42.059 -0.933 0.000 1.352 38 L HN 0.421 nan 8.230 nan 0.000 0.421 39 P HA 0.409 nan 4.420 nan 0.000 0.274 39 P C -0.015 177.381 177.300 0.160 0.000 1.231 39 P CA 0.221 63.346 63.100 0.041 0.000 0.790 39 P CB 1.256 32.969 31.700 0.021 0.000 0.951 40 G N 1.386 110.290 108.800 0.173 0.000 2.698 40 G HA2 -0.142 3.818 3.960 0.000 0.000 0.225 40 G HA3 -0.142 3.818 3.960 0.000 0.000 0.225 40 G C -0.777 174.275 174.900 0.253 0.000 1.345 40 G CA -0.804 44.408 45.100 0.188 0.000 0.871 40 G HN 0.728 nan 8.290 nan 0.000 0.540 41 R N -0.300 120.295 120.500 0.160 0.000 2.532 41 R HA 0.606 4.946 4.340 0.000 0.000 0.272 41 R C 0.442 176.767 176.300 0.042 0.000 1.032 41 R CA -0.097 56.049 56.100 0.077 0.000 1.089 41 R CB 0.927 31.200 30.300 -0.045 0.000 1.098 41 R HN 0.737 nan 8.270 nan 0.000 0.526 42 W N 1.085 122.223 121.300 -0.270 0.000 2.736 42 W HA 0.542 5.202 4.660 0.001 0.000 0.355 42 W C -1.113 175.248 176.519 -0.262 0.000 1.102 42 W CA -1.025 56.013 57.345 -0.513 0.000 1.164 42 W CB 0.646 29.523 29.460 -0.971 0.000 1.422 42 W HN 0.509 nan 8.180 nan 0.000 0.572 43 K N 1.424 121.821 120.400 -0.005 0.000 2.395 43 K HA 0.633 4.954 4.320 0.000 0.000 0.247 43 K C -2.870 173.835 176.600 0.175 0.000 0.973 43 K CA -1.903 54.338 56.287 -0.076 0.000 0.828 43 K CB 2.237 34.695 32.500 -0.069 0.000 1.272 43 K HN 0.060 nan 8.250 nan 0.000 0.439 44 P HA 0.241 nan 4.420 nan 0.000 0.282 44 P C -1.427 175.945 177.300 0.120 0.000 1.249 44 P CA -0.364 62.865 63.100 0.215 0.000 0.806 44 P CB 1.191 32.969 31.700 0.130 0.000 0.984 45 K N 2.258 122.729 120.400 0.119 0.000 2.502 45 K HA 0.534 4.854 4.320 0.000 0.000 0.257 45 K C -1.057 175.590 176.600 0.078 0.000 0.938 45 K CA -0.729 55.605 56.287 0.079 0.000 0.819 45 K CB 1.731 34.275 32.500 0.074 0.000 1.333 45 K HN 0.375 nan 8.250 nan 0.000 0.434 46 M N 5.599 125.243 119.600 0.072 0.000 2.294 46 M HA 0.444 4.924 4.480 0.000 0.000 0.335 46 M C -0.454 175.946 176.300 0.167 0.000 1.079 46 M CA -0.794 54.568 55.300 0.103 0.000 0.982 46 M CB 1.148 33.769 32.600 0.034 0.000 1.651 46 M HN 0.627 nan 8.290 nan 0.000 0.437 47 I N -0.447 120.250 120.570 0.211 0.000 2.892 47 I HA 0.982 5.152 4.170 0.000 0.000 0.306 47 I C -0.180 176.050 176.117 0.187 0.000 1.078 47 I CA -0.920 60.498 61.300 0.196 0.000 1.032 47 I CB 2.371 40.425 38.000 0.090 0.000 1.229 47 I HN 0.629 nan 8.210 nan 0.000 0.435 48 G N 1.506 110.305 108.800 -0.002 0.000 2.452 48 G HA2 0.719 4.679 3.960 0.000 0.000 0.324 48 G HA3 0.719 4.679 3.960 0.000 0.000 0.324 48 G C -0.642 174.106 174.900 -0.253 0.000 1.214 48 G CA -0.599 44.249 45.100 -0.420 0.000 0.947 48 G HN 1.081 nan 8.290 nan 0.000 0.478 49 G N 0.186 108.828 108.800 -0.264 0.000 3.211 49 G HA2 0.478 4.438 3.960 0.000 0.000 0.262 49 G HA3 0.478 4.438 3.960 0.000 0.000 0.262 49 G C 1.148 175.945 174.900 -0.172 0.000 1.352 49 G CA -0.213 44.789 45.100 -0.163 0.000 1.004 49 G HN 1.027 nan 8.290 nan 0.000 0.559 50 I N -2.113 118.389 120.570 -0.113 0.000 2.454 50 I HA 0.128 4.298 4.170 0.000 0.000 0.254 50 I C 1.856 177.917 176.117 -0.094 0.000 1.156 50 I CA 1.717 62.959 61.300 -0.096 0.000 1.433 50 I CB -0.022 37.939 38.000 -0.066 0.000 1.082 50 I HN 0.387 nan 8.210 nan 0.000 0.432 51 G N 0.308 109.054 108.800 -0.091 0.000 3.042 51 G HA2 0.533 4.493 3.960 0.000 0.000 0.212 51 G HA3 0.533 4.493 3.960 0.000 0.000 0.212 51 G C 0.630 175.482 174.900 -0.080 0.000 1.166 51 G CA 0.365 45.424 45.100 -0.069 0.000 0.767 51 G HN 0.904 nan 8.290 nan 0.000 0.546 52 G N -0.857 107.849 108.800 -0.156 0.000 2.298 52 G HA2 0.122 4.082 3.960 0.000 0.000 0.309 52 G HA3 0.122 4.082 3.960 0.000 0.000 0.309 52 G C -0.955 173.761 174.900 -0.306 0.000 1.279 52 G CA -1.144 43.837 45.100 -0.199 0.000 1.042 52 G HN 0.150 nan 8.290 nan 0.000 0.480 53 F N 0.854 120.805 119.950 0.002 0.000 2.379 53 F HA 0.739 5.267 4.527 0.001 0.000 0.332 53 F C 1.197 176.998 175.800 0.003 0.000 1.096 53 F CA -0.094 57.908 58.000 0.003 0.000 1.105 53 F CB 1.493 40.496 39.000 0.005 0.000 1.189 53 F HN 0.597 nan 8.300 nan 0.000 0.515 54 I N -0.254 120.431 120.570 0.192 0.000 2.785 54 I HA 0.652 4.822 4.170 0.000 0.000 0.302 54 I C -1.090 175.093 176.117 0.110 0.000 1.069 54 I CA -1.398 59.969 61.300 0.112 0.000 1.045 54 I CB 2.031 40.063 38.000 0.052 0.000 1.236 54 I HN 0.260 nan 8.210 nan 0.000 0.429 55 K N 4.517 124.960 120.400 0.071 0.000 2.211 55 K HA 0.659 4.979 4.320 0.000 0.000 0.275 55 K C -0.942 175.672 176.600 0.024 0.000 1.024 55 K CA -0.485 55.836 56.287 0.056 0.000 0.887 55 K CB 1.125 33.655 32.500 0.050 0.000 1.084 55 K HN 0.678 nan 8.250 nan 0.000 0.463 56 V N 1.168 121.097 119.914 0.026 0.000 3.074 56 V HA 0.680 4.800 4.120 0.000 0.000 0.314 56 V C -0.645 175.422 176.094 -0.046 0.000 1.117 56 V CA -1.169 61.121 62.300 -0.016 0.000 1.014 56 V CB 1.889 33.722 31.823 0.017 0.000 1.057 56 V HN 0.672 nan 8.190 nan 0.000 0.438 57 R N 1.769 122.172 120.500 -0.161 0.000 2.229 57 R HA 0.447 4.787 4.340 0.000 0.000 0.328 57 R C -0.587 175.675 176.300 -0.064 0.000 1.009 57 R CA -0.395 55.547 56.100 -0.264 0.000 0.864 57 R CB 1.658 31.453 30.300 -0.841 0.000 1.085 57 R HN 0.896 nan 8.270 nan 0.000 0.453 58 Q N 3.471 123.287 119.800 0.027 0.000 2.322 58 Q HA 0.181 4.521 4.340 0.000 0.000 0.256 58 Q C -1.430 174.531 176.000 -0.065 0.000 0.960 58 Q CA -0.407 55.419 55.803 0.039 0.000 0.934 58 Q CB 0.657 29.436 28.738 0.068 0.000 1.200 58 Q HN 0.497 nan 8.270 nan 0.000 0.435 59 Y N 2.686 123.055 120.300 0.115 0.000 2.328 59 Y HA 0.292 4.842 4.550 0.000 0.000 0.337 59 Y C -0.218 175.724 175.900 0.070 0.000 0.966 59 Y CA -0.915 57.249 58.100 0.107 0.000 1.136 59 Y CB 1.326 39.835 38.460 0.082 0.000 1.170 59 Y HN 0.592 nan 8.280 nan 0.000 0.470 60 D N 1.767 122.277 120.400 0.184 0.000 2.294 60 D HA 0.112 4.752 4.640 0.000 0.000 0.250 60 D C -0.006 176.360 176.300 0.109 0.000 1.058 60 D CA -0.372 53.700 54.000 0.119 0.000 0.950 60 D CB 1.093 41.939 40.800 0.077 0.000 1.158 60 D HN 0.618 nan 8.370 nan 0.000 0.453 61 Q N -0.012 119.834 119.800 0.077 0.000 2.451 61 Q HA -0.175 4.165 4.340 0.000 0.000 0.305 61 Q C -0.930 175.106 176.000 0.060 0.000 1.345 61 Q CA 0.229 56.068 55.803 0.060 0.000 0.854 61 Q CB -0.647 28.122 28.738 0.051 0.000 1.162 61 Q HN 0.333 nan 8.270 nan 0.000 0.440 62 I N 1.952 122.558 120.570 0.061 0.000 2.365 62 I HA 0.211 4.381 4.170 0.000 0.000 0.291 62 I C 0.694 176.826 176.117 0.024 0.000 1.004 62 I CA -0.351 60.973 61.300 0.039 0.000 1.311 62 I CB 0.972 38.993 38.000 0.035 0.000 1.401 62 I HN 0.230 nan 8.210 nan 0.000 0.491 63 L N 7.292 128.524 121.223 0.014 0.000 2.360 63 L HA 0.491 4.831 4.340 0.000 0.000 0.276 63 L C 0.003 176.877 176.870 0.006 0.000 1.121 63 L CA 0.103 54.950 54.840 0.012 0.000 0.845 63 L CB 0.760 42.824 42.059 0.008 0.000 1.143 63 L HN 0.487 nan 8.230 nan 0.000 0.452 64 I N 2.696 123.274 120.570 0.012 0.000 2.644 64 I HA 0.304 4.474 4.170 0.000 0.000 0.291 64 I C -1.149 174.980 176.117 0.021 0.000 1.180 64 I CA -0.331 60.975 61.300 0.011 0.000 1.040 64 I CB 2.525 40.531 38.000 0.010 0.000 1.255 64 I HN 0.736 nan 8.210 nan 0.000 0.422 65 E N 7.655 127.867 120.200 0.020 0.000 2.166 65 E HA 0.562 4.913 4.350 0.000 0.000 0.275 65 E C -1.532 175.093 176.600 0.041 0.000 0.941 65 E CA -0.704 55.716 56.400 0.033 0.000 0.784 65 E CB 1.621 31.333 29.700 0.020 0.000 1.115 65 E HN 0.559 nan 8.360 nan 0.000 0.399 66 I N 4.481 125.092 120.570 0.069 0.000 2.439 66 I HA 0.176 4.346 4.170 0.000 0.000 0.283 66 I C -0.242 175.937 176.117 0.103 0.000 1.023 66 I CA -0.745 60.592 61.300 0.062 0.000 1.100 66 I CB 1.558 39.582 38.000 0.039 0.000 1.238 66 I HN 0.754 nan 8.210 nan 0.000 0.445 67 C N 5.827 125.175 119.300 0.081 0.000 4.028 67 C HA -0.176 4.284 4.460 0.000 0.000 0.300 67 C C 1.611 176.712 174.990 0.184 0.000 1.399 67 C CA 0.867 59.947 59.018 0.104 0.000 2.051 67 C CB -2.234 25.556 27.740 0.084 0.000 1.318 67 C HN 1.372 nan 8.230 nan 0.000 0.696 68 G N -0.027 108.837 108.800 0.106 0.000 2.176 68 G HA2 -0.227 3.733 3.960 0.000 0.000 0.253 68 G HA3 -0.227 3.733 3.960 0.000 0.000 0.253 68 G C -0.316 174.534 174.900 -0.084 0.000 0.979 68 G CA 0.712 45.819 45.100 0.013 0.000 0.641 68 G HN 1.074 nan 8.290 nan 0.000 0.530 69 H N 0.680 119.752 119.070 0.004 0.000 2.481 69 H HA 0.576 5.133 4.556 0.001 0.000 0.333 69 H C 0.056 175.387 175.328 0.004 0.000 1.066 69 H CA -0.696 55.355 56.048 0.004 0.000 1.209 69 H CB 1.142 30.907 29.762 0.005 0.000 1.445 69 H HN -0.020 nan 8.280 nan 0.000 0.488 70 K N 2.036 122.486 120.400 0.083 0.000 2.298 70 K HA 0.652 4.972 4.320 0.000 0.000 0.280 70 K C -0.295 176.342 176.600 0.062 0.000 1.032 70 K CA -0.358 55.960 56.287 0.052 0.000 0.958 70 K CB 1.344 33.858 32.500 0.024 0.000 0.978 70 K HN 0.699 nan 8.250 nan 0.000 0.472 71 A N 3.245 126.093 122.820 0.046 0.000 2.498 71 A HA 0.806 5.126 4.320 0.000 0.000 0.298 71 A C -0.941 176.661 177.584 0.030 0.000 1.075 71 A CA -0.831 51.230 52.037 0.039 0.000 0.714 71 A CB 1.136 20.158 19.000 0.038 0.000 1.299 71 A HN 0.632 nan 8.150 nan 0.000 0.407 72 I N 1.315 121.902 120.570 0.029 0.000 2.529 72 I HA 0.637 4.807 4.170 0.000 0.000 0.284 72 I C 0.372 176.508 176.117 0.032 0.000 1.088 72 I CA -0.148 61.170 61.300 0.029 0.000 1.062 72 I CB 1.924 39.940 38.000 0.026 0.000 1.218 72 I HN 1.010 nan 8.210 nan 0.000 0.442 73 G N 3.340 112.162 108.800 0.037 0.000 2.435 73 G HA2 0.326 4.286 3.960 0.000 0.000 0.296 73 G HA3 0.326 4.286 3.960 0.000 0.000 0.296 73 G C -1.233 173.701 174.900 0.056 0.000 1.240 73 G CA -0.433 44.693 45.100 0.042 0.000 0.872 73 G HN 0.275 nan 8.290 nan 0.000 0.480 74 T N 0.312 114.901 114.554 0.058 0.000 2.869 74 T HA 0.531 4.881 4.350 0.000 0.000 0.295 74 T C -0.330 174.418 174.700 0.080 0.000 0.987 74 T CA 0.065 62.212 62.100 0.078 0.000 1.109 74 T CB 1.311 70.220 68.868 0.068 0.000 0.932 74 T HN 0.550 nan 8.240 nan 0.000 0.518 75 V N 4.905 124.888 119.914 0.115 0.000 2.638 75 V HA 0.455 4.575 4.120 0.000 0.000 0.306 75 V C -0.357 175.830 176.094 0.155 0.000 1.052 75 V CA -0.893 61.468 62.300 0.102 0.000 0.885 75 V CB 1.745 33.610 31.823 0.069 0.000 0.999 75 V HN 0.702 nan 8.190 nan 0.000 0.424 76 L N 4.848 126.135 121.223 0.107 0.000 2.322 76 L HA 0.747 5.087 4.340 0.000 0.000 0.279 76 L C -0.675 176.246 176.870 0.084 0.000 1.036 76 L CA -0.872 54.031 54.840 0.106 0.000 0.807 76 L CB 1.853 43.952 42.059 0.066 0.000 1.226 76 L HN 0.314 nan 8.230 nan 0.000 0.433 77 V N 1.531 121.495 119.914 0.084 0.000 2.540 77 V HA 0.949 5.069 4.120 0.000 0.000 0.302 77 V C 0.312 176.389 176.094 -0.027 0.000 1.035 77 V CA -0.204 62.114 62.300 0.030 0.000 0.873 77 V CB 1.399 33.256 31.823 0.056 0.000 0.992 77 V HN 1.022 nan 8.190 nan 0.000 0.428 78 G N 5.056 113.838 108.800 -0.030 0.000 2.340 78 G HA2 0.489 4.449 3.960 0.000 0.000 0.299 78 G HA3 0.489 4.449 3.960 0.000 0.000 0.299 78 G C -3.380 171.504 174.900 -0.026 0.000 1.291 78 G CA -0.662 44.415 45.100 -0.039 0.000 0.841 78 G HN 0.452 nan 8.290 nan 0.000 0.500 79 P HA 0.362 nan 4.420 nan 0.000 0.274 79 P C -0.543 176.750 177.300 -0.011 0.000 1.291 79 P CA 0.402 63.493 63.100 -0.014 0.000 0.815 79 P CB 1.066 32.760 31.700 -0.010 0.000 0.897 80 T N 3.559 118.105 114.554 -0.012 0.000 2.912 80 T HA 0.455 4.806 4.350 0.000 0.000 0.299 80 T C -1.646 173.046 174.700 -0.013 0.000 1.052 80 T CA -2.017 60.075 62.100 -0.012 0.000 0.996 80 T CB 1.403 70.264 68.868 -0.010 0.000 1.070 80 T HN 0.073 nan 8.240 nan 0.000 0.465 81 P HA 0.053 nan 4.420 nan 0.000 0.218 81 P C 0.317 177.610 177.300 -0.012 0.000 1.149 81 P CA 0.952 64.044 63.100 -0.013 0.000 0.817 81 P CB -0.105 31.587 31.700 -0.014 0.000 0.785 82 V N -4.786 115.121 119.914 -0.012 0.000 3.147 82 V HA 0.453 4.573 4.120 0.000 0.000 0.299 82 V C -0.956 175.132 176.094 -0.011 0.000 1.302 82 V CA -1.528 60.766 62.300 -0.011 0.000 1.015 82 V CB 1.469 33.286 31.823 -0.010 0.000 1.086 82 V HN -0.204 nan 8.190 nan 0.000 0.437 83 N N 2.030 120.724 118.700 -0.010 0.000 2.447 83 N HA 0.428 5.168 4.740 0.000 0.000 0.263 83 N C -0.698 174.807 175.510 -0.007 0.000 1.226 83 N CA 0.488 53.533 53.050 -0.009 0.000 0.906 83 N CB 0.711 39.193 38.487 -0.009 0.000 1.060 83 N HN 0.733 nan 8.380 nan 0.000 0.468 84 I N 3.079 123.646 120.570 -0.005 0.000 2.436 84 I HA 0.297 4.467 4.170 0.000 0.000 0.289 84 I C -0.269 175.847 176.117 -0.002 0.000 1.010 84 I CA -0.750 60.546 61.300 -0.006 0.000 1.098 84 I CB 1.712 39.707 38.000 -0.007 0.000 1.266 84 I HN 0.152 nan 8.210 nan 0.000 0.434 85 I N 5.288 125.856 120.570 -0.003 0.000 2.312 85 I HA 0.435 4.605 4.170 0.000 0.000 0.290 85 I C 0.746 176.861 176.117 -0.003 0.000 1.008 85 I CA -0.041 61.258 61.300 -0.001 0.000 1.226 85 I CB 0.630 38.629 38.000 -0.003 0.000 1.371 85 I HN 0.637 nan 8.210 nan 0.000 0.468 86 G N 5.557 114.357 108.800 0.001 0.000 2.613 86 G HA2 0.436 4.396 3.960 0.000 0.000 0.303 86 G HA3 0.436 4.396 3.960 0.000 0.000 0.303 86 G C 0.799 175.700 174.900 0.001 0.000 1.312 86 G CA -0.554 44.546 45.100 0.000 0.000 1.036 86 G HN 0.550 nan 8.290 nan 0.000 0.513 87 R N 0.116 120.617 120.500 0.002 0.000 2.152 87 R HA -0.132 4.208 4.340 0.000 0.000 0.232 87 R C 2.387 178.690 176.300 0.006 0.000 1.117 87 R CA 1.428 57.529 56.100 0.002 0.000 0.981 87 R CB -0.145 30.157 30.300 0.003 0.000 0.870 87 R HN 0.691 nan 8.270 nan 0.000 0.451 88 N N 1.270 119.976 118.700 0.011 0.000 2.149 88 N HA -0.195 4.545 4.740 0.000 0.000 0.188 88 N C 1.533 177.052 175.510 0.014 0.000 1.019 88 N CA 1.502 54.561 53.050 0.015 0.000 0.857 88 N CB -0.278 38.222 38.487 0.022 0.000 0.997 88 N HN 0.299 nan 8.380 nan 0.000 0.426 89 L N -0.261 120.969 121.223 0.012 0.000 2.408 89 L HA 0.220 4.560 4.340 0.000 0.000 0.215 89 L C 2.400 179.269 176.870 -0.000 0.000 1.081 89 L CA 0.013 54.859 54.840 0.010 0.000 0.840 89 L CB -0.139 41.928 42.059 0.013 0.000 1.002 89 L HN -0.002 nan 8.230 nan 0.000 0.468 90 L N 0.187 121.405 121.223 -0.007 0.000 2.131 90 L HA -0.171 4.169 4.340 0.000 0.000 0.210 90 L C 2.818 179.675 176.870 -0.021 0.000 1.092 90 L CA 1.875 56.703 54.840 -0.020 0.000 0.759 90 L CB -0.899 41.148 42.059 -0.019 0.000 0.903 90 L HN 0.434 nan 8.230 nan 0.000 0.435 91 T N -3.447 111.101 114.554 -0.009 0.000 2.821 91 T HA -0.214 4.136 4.350 0.000 0.000 0.267 91 T C 1.779 176.477 174.700 -0.003 0.000 1.046 91 T CA 0.924 63.020 62.100 -0.006 0.000 1.139 91 T CB -0.287 68.582 68.868 0.001 0.000 0.871 91 T HN 0.362 nan 8.240 nan 0.000 0.454 92 Q N 1.018 120.821 119.800 0.004 0.000 2.124 92 Q HA 0.020 4.360 4.340 0.000 0.000 0.202 92 Q C 2.469 178.480 176.000 0.018 0.000 0.977 92 Q CA 1.606 57.417 55.803 0.015 0.000 0.850 92 Q CB -0.470 28.282 28.738 0.022 0.000 0.901 92 Q HN 0.851 nan 8.270 nan 0.000 0.429 93 I N -3.782 116.785 120.570 -0.004 0.000 3.684 93 I HA 0.287 4.457 4.170 0.000 0.000 0.304 93 I C 0.884 176.946 176.117 -0.091 0.000 1.278 93 I CA 0.760 62.038 61.300 -0.037 0.000 1.272 93 I CB 0.026 37.963 38.000 -0.106 0.000 1.029 93 I HN 0.193 nan 8.210 nan 0.000 0.458 94 G N 1.084 109.855 108.800 -0.049 0.000 2.132 94 G HA2 -0.277 3.683 3.960 0.000 0.000 0.234 94 G HA3 -0.277 3.683 3.960 0.000 0.000 0.234 94 G C 0.241 175.108 174.900 -0.055 0.000 0.989 94 G CA -0.026 45.049 45.100 -0.040 0.000 0.676 94 G HN 0.542 nan 8.290 nan 0.000 0.522 95 C N 2.424 121.686 119.300 -0.064 0.000 2.632 95 C HA 0.709 5.169 4.460 0.000 0.000 0.415 95 C C 1.306 176.278 174.990 -0.031 0.000 1.332 95 C CA 0.900 59.884 59.018 -0.057 0.000 1.874 95 C CB -0.696 27.009 27.740 -0.059 0.000 2.596 95 C HN 0.989 nan 8.230 nan 0.000 0.590 96 T N 4.696 119.236 114.554 -0.023 0.000 2.916 96 T HA 0.598 4.949 4.350 0.000 0.000 0.292 96 T C -0.755 173.947 174.700 0.003 0.000 1.064 96 T CA -0.845 61.250 62.100 -0.009 0.000 1.011 96 T CB 1.038 69.899 68.868 -0.011 0.000 1.152 96 T HN 0.577 nan 8.240 nan 0.000 0.510 97 L N 2.057 123.293 121.223 0.021 0.000 2.289 97 L HA 0.529 4.869 4.340 0.000 0.000 0.285 97 L C -0.566 176.348 176.870 0.074 0.000 1.049 97 L CA -0.775 54.099 54.840 0.058 0.000 0.804 97 L CB 0.929 43.042 42.059 0.090 0.000 1.195 97 L HN 0.741 nan 8.230 nan 0.000 0.428 98 N N 3.655 122.415 118.700 0.099 0.000 2.295 98 N HA 0.704 5.444 4.740 0.000 0.000 0.293 98 N C -1.092 174.533 175.510 0.192 0.000 1.040 98 N CA -0.482 52.606 53.050 0.063 0.000 0.840 98 N CB 1.988 40.484 38.487 0.016 0.000 1.468 98 N HN 0.379 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.938 119.950 -0.020 0.000 2.286 99 F HA 0.000 4.529 4.527 0.003 0.000 0.279 99 F CA 0.000 57.989 58.000 -0.018 0.000 1.383 99 F CB 0.000 38.983 39.000 -0.029 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574