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 1n8r_1_R DATA FIRST_RESID 1 DATA SEQUENCE PSSNGPLEGT RGKLKNKPRD RGTSPPQRAV EEFDDGEKVH LKIDPSVPNG DATA SEQUENCE RFHPRFDGQT GTVEGKQGDA YKVDIVDGGK EKTIIVTAAH LRRQE 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 0.000 177.299 177.300 -0.002 0.000 1.155 1 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 1 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 2 S N -1.577 114.121 115.700 -0.003 0.000 2.486 2 S HA 0.331 4.801 4.470 -0.000 0.000 0.220 2 S C 0.699 175.297 174.600 -0.003 0.000 1.011 2 S CA 0.799 58.998 58.200 -0.003 0.000 0.921 2 S CB -0.165 63.033 63.200 -0.004 0.000 0.785 2 S HN 0.670 nan 8.310 nan 0.000 0.517 3 S N 0.592 116.291 115.700 -0.003 0.000 2.697 3 S HA 0.653 5.123 4.470 -0.000 0.000 0.289 3 S C -0.637 173.963 174.600 -0.001 0.000 1.149 3 S CA -0.849 57.350 58.200 -0.003 0.000 0.850 3 S CB 1.305 64.501 63.200 -0.006 0.000 1.151 3 S HN 0.133 nan 8.310 nan 0.000 0.491 4 N N -0.523 118.178 118.700 0.001 0.000 2.451 4 N HA 0.322 5.062 4.740 -0.000 0.000 0.271 4 N C 0.158 175.675 175.510 0.012 0.000 1.410 4 N CA 0.000 53.055 53.050 0.008 0.000 0.884 4 N CB 0.565 39.057 38.487 0.010 0.000 1.332 4 N HN 0.900 nan 8.380 nan 0.000 0.498 5 G N 0.324 109.124 108.800 -0.001 0.000 2.634 5 G HA2 0.202 4.162 3.960 -0.000 0.000 0.255 5 G HA3 0.202 4.162 3.960 -0.000 0.000 0.255 5 G C -1.381 173.504 174.900 -0.024 0.000 1.205 5 G CA -0.882 44.211 45.100 -0.012 0.000 0.884 5 G HN 0.080 nan 8.290 nan 0.000 0.549 6 P HA -0.020 nan 4.420 nan 0.000 0.220 6 P C 1.388 178.554 177.300 -0.224 0.000 1.148 6 P CA 0.768 63.740 63.100 -0.213 0.000 0.803 6 P CB 0.157 31.646 31.700 -0.352 0.000 0.782 7 L N -1.037 120.102 121.223 -0.139 0.000 2.653 7 L HA 0.131 4.471 4.340 -0.000 0.000 0.231 7 L C 1.083 177.914 176.870 -0.066 0.000 1.153 7 L CA -0.192 54.580 54.840 -0.112 0.000 0.933 7 L CB -0.571 41.430 42.059 -0.096 0.000 1.175 7 L HN 0.030 nan 8.230 nan 0.000 0.473 8 E N 2.047 122.219 120.200 -0.048 0.000 2.417 8 E HA 0.012 4.362 4.350 -0.000 0.000 0.261 8 E C 0.879 177.466 176.600 -0.022 0.000 1.000 8 E CA 0.826 57.211 56.400 -0.026 0.000 0.919 8 E CB 0.835 30.528 29.700 -0.012 0.000 0.955 8 E HN 0.388 nan 8.360 nan 0.000 0.455 9 G N 4.043 112.831 108.800 -0.019 0.000 2.249 9 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.273 9 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.273 9 G C 0.588 175.478 174.900 -0.018 0.000 1.036 9 G CA 0.905 45.996 45.100 -0.015 0.000 0.824 9 G HN 0.695 nan 8.290 nan 0.000 0.504 10 T N -3.152 111.385 114.554 -0.028 0.000 3.129 10 T HA 0.344 4.694 4.350 -0.000 0.000 0.267 10 T C 1.747 176.430 174.700 -0.028 0.000 1.018 10 T CA 0.644 62.724 62.100 -0.033 0.000 0.903 10 T CB 0.415 69.248 68.868 -0.058 0.000 1.067 10 T HN 0.385 nan 8.240 nan 0.000 0.549 11 R N 1.473 121.959 120.500 -0.022 0.000 2.112 11 R HA -0.125 4.215 4.340 -0.000 0.000 0.242 11 R C 2.348 178.640 176.300 -0.014 0.000 1.137 11 R CA 2.371 58.460 56.100 -0.018 0.000 0.944 11 R CB -1.149 29.143 30.300 -0.013 0.000 0.857 11 R HN 0.532 nan 8.270 nan 0.000 0.435 12 G N 1.450 110.245 108.800 -0.010 0.000 2.434 12 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.214 12 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.214 12 G C 1.354 176.252 174.900 -0.003 0.000 1.202 12 G CA 1.068 46.166 45.100 -0.005 0.000 0.788 12 G HN 0.539 nan 8.290 nan 0.000 0.539 13 K N 0.162 120.561 120.400 -0.002 0.000 2.360 13 K HA 0.124 4.444 4.320 -0.000 0.000 0.201 13 K C 1.546 178.142 176.600 -0.007 0.000 1.046 13 K CA 0.900 57.189 56.287 0.003 0.000 0.945 13 K CB -0.211 32.295 32.500 0.010 0.000 0.750 13 K HN 0.353 nan 8.250 nan 0.000 0.464 14 L N 0.788 121.999 121.223 -0.020 0.000 2.965 14 L HA 0.276 4.616 4.340 -0.000 0.000 0.254 14 L C 0.030 176.889 176.870 -0.019 0.000 1.220 14 L CA -0.412 54.410 54.840 -0.031 0.000 1.023 14 L CB 0.306 42.331 42.059 -0.056 0.000 1.355 14 L HN 0.147 nan 8.230 nan 0.000 0.545 15 K N 0.762 121.157 120.400 -0.009 0.000 2.259 15 K HA 0.363 4.683 4.320 -0.000 0.000 0.249 15 K C -0.674 175.927 176.600 0.002 0.000 0.942 15 K CA -0.569 55.715 56.287 -0.005 0.000 0.816 15 K CB 2.005 34.502 32.500 -0.006 0.000 1.155 15 K HN 0.012 nan 8.250 nan 0.000 0.428 16 N N 1.837 120.539 118.700 0.004 0.000 2.492 16 N HA 0.153 4.893 4.740 -0.000 0.000 0.289 16 N C -1.141 174.372 175.510 0.006 0.000 1.133 16 N CA -0.683 52.371 53.050 0.007 0.000 0.961 16 N CB 1.071 39.563 38.487 0.008 0.000 1.186 16 N HN 0.259 nan 8.380 nan 0.000 0.493 17 K N 2.076 122.480 120.400 0.007 0.000 2.350 17 K HA 0.117 4.437 4.320 -0.000 0.000 0.279 17 K C -1.682 174.921 176.600 0.005 0.000 1.027 17 K CA -1.494 54.797 56.287 0.005 0.000 0.969 17 K CB 0.699 33.203 32.500 0.006 0.000 0.954 17 K HN 0.283 nan 8.250 nan 0.000 0.474 18 P HA -0.297 nan 4.420 nan 0.000 0.226 18 P C 0.346 177.648 177.300 0.003 0.000 1.154 18 P CA 1.720 64.822 63.100 0.003 0.000 0.901 18 P CB 0.191 31.892 31.700 0.002 0.000 0.788 19 R N -1.195 119.307 120.500 0.004 0.000 2.236 19 R HA -0.018 4.322 4.340 -0.000 0.000 0.208 19 R C 1.022 177.325 176.300 0.006 0.000 1.036 19 R CA 0.903 57.006 56.100 0.005 0.000 1.001 19 R CB -0.286 30.016 30.300 0.005 0.000 0.896 19 R HN 0.323 nan 8.270 nan 0.000 0.464 20 D N 0.500 120.904 120.400 0.007 0.000 2.328 20 D HA -0.031 4.609 4.640 -0.000 0.000 0.221 20 D C 0.416 176.721 176.300 0.008 0.000 1.072 20 D CA 0.006 54.011 54.000 0.009 0.000 0.850 20 D CB 0.264 41.071 40.800 0.012 0.000 0.922 20 D HN 0.048 nan 8.370 nan 0.000 0.516 21 R N 1.352 121.855 120.500 0.006 0.000 2.734 21 R HA 0.265 4.605 4.340 -0.000 0.000 0.266 21 R C 0.505 176.808 176.300 0.004 0.000 1.044 21 R CA 0.908 57.011 56.100 0.005 0.000 1.128 21 R CB 0.307 30.609 30.300 0.003 0.000 1.010 21 R HN 0.199 nan 8.270 nan 0.000 0.461 22 G N 1.493 110.295 108.800 0.003 0.000 2.733 22 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.686 22 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.686 22 G C -0.583 174.319 174.900 0.003 0.000 1.373 22 G CA -0.329 44.773 45.100 0.003 0.000 0.838 22 G HN 0.734 nan 8.290 nan 0.000 0.588 23 T N 1.649 116.204 114.554 0.002 0.000 2.772 23 T HA 0.288 4.638 4.350 -0.000 0.000 0.268 23 T C 1.140 175.840 174.700 -0.000 0.000 1.025 23 T CA 1.068 63.168 62.100 0.000 0.000 1.139 23 T CB 0.103 68.971 68.868 -0.000 0.000 1.053 23 T HN 1.145 nan 8.240 nan 0.000 0.483 24 S N 3.931 119.629 115.700 -0.003 0.000 2.646 24 S HA 0.449 4.919 4.470 -0.000 0.000 0.276 24 S C -2.110 172.488 174.600 -0.003 0.000 1.222 24 S CA -1.302 56.896 58.200 -0.003 0.000 1.014 24 S CB 0.678 63.873 63.200 -0.008 0.000 0.991 24 S HN 0.508 nan 8.310 nan 0.000 0.533 25 P HA 0.165 nan 4.420 nan 0.000 0.265 25 P C -2.046 175.253 177.300 -0.001 0.000 1.193 25 P CA -0.828 62.273 63.100 0.001 0.000 0.765 25 P CB -0.033 31.670 31.700 0.004 0.000 0.823 26 P HA -0.078 nan 4.420 nan 0.000 0.236 26 P C 1.403 178.704 177.300 0.000 0.000 1.177 26 P CA 0.474 63.573 63.100 -0.002 0.000 0.773 26 P CB 0.212 31.911 31.700 -0.001 0.000 0.878 27 Q N 1.788 121.588 119.800 -0.000 0.000 2.045 27 Q HA -0.219 4.121 4.340 -0.000 0.000 0.206 27 Q C 2.236 178.236 176.000 0.000 0.000 0.991 27 Q CA 2.029 57.831 55.803 -0.003 0.000 0.851 27 Q CB -0.581 28.155 28.738 -0.003 0.000 0.911 27 Q HN 0.238 nan 8.270 nan 0.000 0.418 28 R N -0.783 119.724 120.500 0.011 0.000 2.280 28 R HA 0.126 4.466 4.340 -0.000 0.000 0.207 28 R C 1.602 177.930 176.300 0.047 0.000 1.043 28 R CA 0.985 57.104 56.100 0.031 0.000 1.006 28 R CB -0.262 30.066 30.300 0.045 0.000 0.885 28 R HN 0.211 nan 8.270 nan 0.000 0.467 29 A N 0.927 123.763 122.820 0.026 0.000 2.218 29 A HA 0.165 4.485 4.320 -0.000 0.000 0.209 29 A C 1.676 179.295 177.584 0.058 0.000 1.168 29 A CA 0.236 52.292 52.037 0.032 0.000 0.804 29 A CB 0.409 19.408 19.000 -0.001 0.000 0.834 29 A HN 0.178 nan 8.150 nan 0.000 0.482 30 V N -0.445 119.492 119.914 0.038 0.000 3.605 30 V HA 0.061 4.181 4.120 -0.000 0.000 0.284 30 V C 0.702 176.804 176.094 0.013 0.000 1.386 30 V CA 0.155 62.475 62.300 0.032 0.000 1.053 30 V CB -0.351 31.476 31.823 0.007 0.000 0.857 30 V HN 0.521 nan 8.190 nan 0.000 0.436 31 E N 2.173 122.358 120.200 -0.025 0.000 2.565 31 E HA -0.111 4.239 4.350 -0.000 0.000 0.268 31 E C -0.018 176.437 176.600 -0.243 0.000 1.000 31 E CA 0.767 57.053 56.400 -0.191 0.000 0.964 31 E CB 0.274 29.805 29.700 -0.282 0.000 0.955 31 E HN 0.364 nan 8.360 nan 0.000 0.459 32 E N 3.105 123.082 120.200 -0.372 0.000 2.171 32 E HA 0.296 4.646 4.350 -0.000 0.000 0.271 32 E C -0.810 175.531 176.600 -0.430 0.000 0.916 32 E CA -0.495 55.804 56.400 -0.168 0.000 0.774 32 E CB 0.816 30.490 29.700 -0.043 0.000 1.128 32 E HN 0.333 nan 8.360 nan 0.000 0.403 33 F N 0.852 120.878 119.950 0.128 0.000 2.538 33 F HA 0.336 4.863 4.527 -0.000 0.000 0.325 33 F C 0.726 176.571 175.800 0.076 0.000 1.066 33 F CA -0.867 57.087 58.000 -0.075 0.000 0.946 33 F CB 1.444 40.179 39.000 -0.441 0.000 1.199 33 F HN 0.119 nan 8.300 nan 0.000 0.473 34 D N 0.473 120.999 120.400 0.209 0.000 2.198 34 D HA 0.173 4.813 4.640 -0.000 0.000 0.247 34 D C -1.045 175.325 176.300 0.117 0.000 1.010 34 D CA -0.472 53.617 54.000 0.148 0.000 0.880 34 D CB 1.357 42.207 40.800 0.084 0.000 1.209 34 D HN 0.379 nan 8.370 nan 0.000 0.451 35 D N 0.235 120.696 120.400 0.102 0.000 2.487 35 D HA 0.308 4.948 4.640 -0.000 0.000 0.243 35 D C 1.494 177.813 176.300 0.031 0.000 1.154 35 D CA 0.791 54.831 54.000 0.065 0.000 0.876 35 D CB 0.768 41.602 40.800 0.056 0.000 1.161 35 D HN 0.702 nan 8.370 nan 0.000 0.478 36 G N 2.404 111.208 108.800 0.006 0.000 2.278 36 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.210 36 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.210 36 G C 0.286 175.170 174.900 -0.027 0.000 1.000 36 G CA -0.415 44.678 45.100 -0.011 0.000 0.635 36 G HN 0.511 nan 8.290 nan 0.000 0.495 37 E N 1.186 121.373 120.200 -0.021 0.000 2.404 37 E HA 0.356 4.706 4.350 -0.000 0.000 0.261 37 E C -0.047 176.485 176.600 -0.113 0.000 1.074 37 E CA 0.094 56.470 56.400 -0.039 0.000 0.917 37 E CB 0.487 30.200 29.700 0.022 0.000 0.965 37 E HN 0.039 nan 8.360 nan 0.000 0.433 38 K N 1.705 122.026 120.400 -0.131 0.000 2.183 38 K HA 0.318 4.638 4.320 -0.000 0.000 0.274 38 K C -0.570 175.852 176.600 -0.297 0.000 1.009 38 K CA -0.480 55.691 56.287 -0.194 0.000 0.888 38 K CB 1.345 33.744 32.500 -0.168 0.000 1.078 38 K HN 0.373 nan 8.250 nan 0.000 0.459 39 V N -0.238 119.461 119.914 -0.358 0.000 2.760 39 V HA 0.443 4.563 4.120 -0.000 0.000 0.309 39 V C -0.618 175.281 176.094 -0.325 0.000 1.077 39 V CA -1.089 60.948 62.300 -0.438 0.000 0.910 39 V CB 1.407 32.861 31.823 -0.615 0.000 1.008 39 V HN 0.748 nan 8.190 nan 0.000 0.424 40 H N 3.835 122.826 119.070 -0.132 0.000 2.580 40 H HA 0.617 5.173 4.556 0.000 0.000 0.322 40 H C -0.791 174.500 175.328 -0.061 0.000 1.082 40 H CA -0.487 55.514 56.048 -0.078 0.000 1.383 40 H CB 1.602 31.350 29.762 -0.023 0.000 1.450 40 H HN 0.525 nan 8.280 nan 0.000 0.505 41 L N 4.034 125.289 121.223 0.053 0.000 2.260 41 L HA 0.287 4.627 4.340 -0.000 0.000 0.289 41 L C -0.152 176.879 176.870 0.267 0.000 1.057 41 L CA -0.060 54.798 54.840 0.030 0.000 0.811 41 L CB 0.508 42.312 42.059 -0.424 0.000 1.184 41 L HN 0.521 nan 8.230 nan 0.000 0.429 42 K N 3.908 124.568 120.400 0.433 0.000 2.588 42 K HA 0.515 4.835 4.320 -0.000 0.000 0.250 42 K C -1.122 175.686 176.600 0.346 0.000 0.972 42 K CA -0.316 56.194 56.287 0.372 0.000 0.821 42 K CB 1.019 33.643 32.500 0.207 0.000 1.249 42 K HN 0.400 nan 8.250 nan 0.000 0.442 43 I N 2.699 123.360 120.570 0.152 0.000 2.634 43 I HA 0.077 4.247 4.170 -0.000 0.000 0.284 43 I C 0.211 176.443 176.117 0.192 0.000 1.124 43 I CA -0.050 61.238 61.300 -0.020 0.000 1.417 43 I CB 0.708 38.478 38.000 -0.383 0.000 1.396 43 I HN 0.619 nan 8.210 nan 0.000 0.571 44 D N 8.380 129.026 120.400 0.409 0.000 2.313 44 D HA 0.188 4.828 4.640 -0.000 0.000 0.239 44 D C -1.783 174.590 176.300 0.122 0.000 1.142 44 D CA -2.082 52.022 54.000 0.172 0.000 0.847 44 D CB 1.859 42.690 40.800 0.050 0.000 1.082 44 D HN 0.165 nan 8.370 nan 0.000 0.480 45 P HA -0.101 nan 4.420 nan 0.000 0.216 45 P C 1.007 178.324 177.300 0.028 0.000 1.150 45 P CA 1.007 64.122 63.100 0.026 0.000 0.843 45 P CB 0.335 32.043 31.700 0.013 0.000 0.787 46 S N -1.489 114.228 115.700 0.029 0.000 2.522 46 S HA 0.014 4.484 4.470 -0.000 0.000 0.227 46 S C 0.848 175.460 174.600 0.020 0.000 0.986 46 S CA 0.463 58.674 58.200 0.018 0.000 0.929 46 S CB -0.300 62.906 63.200 0.010 0.000 0.769 46 S HN -0.060 nan 8.310 nan 0.000 0.529 47 V N 3.504 123.442 119.914 0.040 0.000 2.294 47 V HA 0.214 4.334 4.120 -0.000 0.000 0.272 47 V C -1.741 174.420 176.094 0.113 0.000 1.027 47 V CA -1.714 60.606 62.300 0.034 0.000 0.823 47 V CB 1.077 32.842 31.823 -0.096 0.000 1.030 47 V HN 0.096 nan 8.190 nan 0.000 0.457 48 P HA -0.120 nan 4.420 nan 0.000 0.213 48 P C 0.472 177.813 177.300 0.068 0.000 1.170 48 P CA 1.334 64.463 63.100 0.048 0.000 0.902 48 P CB 0.181 31.896 31.700 0.025 0.000 0.789 49 N N -1.631 117.125 118.700 0.092 0.000 2.405 49 N HA 0.260 5.000 4.740 -0.000 0.000 0.269 49 N C 1.336 176.969 175.510 0.206 0.000 1.249 49 N CA 0.600 53.711 53.050 0.102 0.000 0.974 49 N CB -0.107 38.422 38.487 0.070 0.000 1.204 49 N HN 0.184 nan 8.380 nan 0.000 0.565 50 G N -0.224 108.667 108.800 0.153 0.000 2.196 50 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.268 50 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.268 50 G C 0.256 175.250 174.900 0.156 0.000 0.975 50 G CA 0.260 45.492 45.100 0.219 0.000 0.648 50 G HN 0.535 nan 8.290 nan 0.000 0.538 51 R N -0.507 119.937 120.500 -0.092 0.000 2.774 51 R HA 0.516 4.856 4.340 -0.000 0.000 0.269 51 R C 0.607 176.769 176.300 -0.230 0.000 1.068 51 R CA 0.790 56.596 56.100 -0.491 0.000 1.180 51 R CB 0.125 30.151 30.300 -0.458 0.000 1.077 51 R HN 0.500 nan 8.270 nan 0.000 0.513 52 F N -2.342 117.556 119.950 -0.086 0.000 2.654 52 F HA 0.312 4.839 4.527 -0.000 0.000 0.334 52 F C 0.101 175.941 175.800 0.067 0.000 1.078 52 F CA -1.519 56.522 58.000 0.069 0.000 0.986 52 F CB 0.261 39.349 39.000 0.148 0.000 1.362 52 F HN 0.300 nan 8.300 nan 0.000 0.498 53 H N 2.624 121.910 119.070 0.360 0.000 3.046 53 H HA 0.163 4.719 4.556 -0.000 0.000 0.303 53 H C -1.897 173.414 175.328 -0.029 0.000 1.002 53 H CA -1.544 54.521 56.048 0.029 0.000 1.460 53 H CB 1.286 30.953 29.762 -0.159 0.000 1.493 53 H HN 0.320 nan 8.280 nan 0.000 0.559 54 P HA -0.225 nan 4.420 nan 0.000 0.219 54 P C 1.353 178.711 177.300 0.096 0.000 1.149 54 P CA 1.580 64.675 63.100 -0.008 0.000 0.835 54 P CB 0.093 31.709 31.700 -0.140 0.000 0.778 55 R N -2.143 118.403 120.500 0.076 0.000 2.189 55 R HA -0.059 4.281 4.340 -0.000 0.000 0.223 55 R C 1.267 177.508 176.300 -0.098 0.000 1.092 55 R CA 0.973 56.977 56.100 -0.161 0.000 0.989 55 R CB -0.428 29.563 30.300 -0.514 0.000 0.876 55 R HN 0.264 nan 8.270 nan 0.000 0.457 56 F N 0.299 120.368 119.950 0.198 0.000 2.765 56 F HA 0.144 4.671 4.527 0.000 0.000 0.302 56 F C 0.428 176.262 175.800 0.057 0.000 1.111 56 F CA -1.064 56.964 58.000 0.047 0.000 1.359 56 F CB -0.477 38.458 39.000 -0.108 0.000 1.097 56 F HN -0.220 nan 8.300 nan 0.000 0.577 57 D N 0.077 120.719 120.400 0.402 0.000 2.525 57 D HA 0.340 4.980 4.640 -0.000 0.000 0.235 57 D C 1.363 177.769 176.300 0.176 0.000 1.137 57 D CA 1.872 56.085 54.000 0.354 0.000 0.868 57 D CB 0.662 41.614 40.800 0.253 0.000 1.180 57 D HN 0.399 nan 8.370 nan 0.000 0.465 58 G N 2.363 111.238 108.800 0.125 0.000 2.279 58 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.223 58 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.223 58 G C 0.401 175.324 174.900 0.038 0.000 1.015 58 G CA -0.208 44.929 45.100 0.061 0.000 0.621 58 G HN 0.534 nan 8.290 nan 0.000 0.506 59 Q N 0.874 120.689 119.800 0.025 0.000 2.474 59 Q HA 0.448 4.788 4.340 -0.000 0.000 0.256 59 Q C -0.342 175.652 176.000 -0.009 0.000 1.048 59 Q CA 1.043 56.835 55.803 -0.019 0.000 0.922 59 Q CB 0.651 29.330 28.738 -0.099 0.000 1.288 59 Q HN 0.314 nan 8.270 nan 0.000 0.484 60 T N 1.353 115.899 114.554 -0.013 0.000 2.963 60 T HA 0.507 4.857 4.350 -0.000 0.000 0.328 60 T C -0.031 174.613 174.700 -0.093 0.000 1.048 60 T CA -0.514 61.584 62.100 -0.003 0.000 1.033 60 T CB 1.111 70.041 68.868 0.103 0.000 1.010 60 T HN 0.652 nan 8.240 nan 0.000 0.469 61 G N 1.387 110.095 108.800 -0.153 0.000 2.828 61 G HA2 0.688 4.648 3.960 -0.000 0.000 0.244 61 G HA3 0.688 4.648 3.960 -0.000 0.000 0.244 61 G C -0.831 173.971 174.900 -0.164 0.000 1.365 61 G CA -0.601 44.401 45.100 -0.162 0.000 1.041 61 G HN 0.505 nan 8.290 nan 0.000 0.560 62 T N 0.361 114.828 114.554 -0.145 0.000 2.840 62 T HA 0.398 4.748 4.350 -0.000 0.000 0.287 62 T C -0.153 174.478 174.700 -0.114 0.000 0.991 62 T CA -0.230 61.795 62.100 -0.125 0.000 0.964 62 T CB 1.583 70.398 68.868 -0.088 0.000 0.954 62 T HN 0.328 nan 8.240 nan 0.000 0.438 63 V N 4.542 124.379 119.914 -0.129 0.000 2.493 63 V HA 0.117 4.237 4.120 -0.000 0.000 0.292 63 V C 0.497 176.588 176.094 -0.006 0.000 1.016 63 V CA 0.405 62.656 62.300 -0.081 0.000 1.097 63 V CB 0.146 31.911 31.823 -0.097 0.000 0.947 63 V HN 0.790 nan 8.190 nan 0.000 0.479 64 E N 4.407 124.621 120.200 0.024 0.000 3.386 64 E HA 0.482 4.832 4.350 -0.000 0.000 0.236 64 E C 0.385 177.019 176.600 0.056 0.000 1.227 64 E CA 0.303 56.721 56.400 0.030 0.000 0.970 64 E CB 1.316 31.016 29.700 0.001 0.000 1.343 64 E HN 1.006 nan 8.360 nan 0.000 0.397 65 G N 2.351 111.206 108.800 0.092 0.000 2.746 65 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.685 65 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.685 65 G C -0.495 174.469 174.900 0.107 0.000 1.350 65 G CA -0.426 44.723 45.100 0.081 0.000 0.837 65 G HN 0.348 nan 8.290 nan 0.000 0.564 66 K N -1.143 119.283 120.400 0.043 0.000 2.439 66 K HA 0.838 5.158 4.320 -0.000 0.000 0.260 66 K C -0.530 176.054 176.600 -0.026 0.000 1.032 66 K CA -1.102 55.177 56.287 -0.013 0.000 0.882 66 K CB 2.005 34.376 32.500 -0.215 0.000 1.420 66 K HN 0.673 nan 8.250 nan 0.000 0.455 67 Q N 0.242 120.020 119.800 -0.038 0.000 2.533 67 Q HA 0.374 4.714 4.340 -0.000 0.000 0.251 67 Q C -0.241 175.740 176.000 -0.033 0.000 0.966 67 Q CA 0.291 56.083 55.803 -0.018 0.000 0.714 67 Q CB 1.130 29.874 28.738 0.010 0.000 1.284 67 Q HN 0.977 nan 8.270 nan 0.000 0.478 68 G N 3.041 111.815 108.800 -0.043 0.000 2.509 68 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.256 68 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.256 68 G C 0.106 174.954 174.900 -0.086 0.000 1.152 68 G CA 0.229 45.303 45.100 -0.043 0.000 0.951 68 G HN 0.641 nan 8.290 nan 0.000 0.559 69 D N 1.570 121.923 120.400 -0.078 0.000 2.346 69 D HA 0.401 5.041 4.640 -0.000 0.000 0.206 69 D C 1.638 177.830 176.300 -0.180 0.000 1.001 69 D CA 1.010 54.935 54.000 -0.126 0.000 0.871 69 D CB -0.073 40.693 40.800 -0.056 0.000 0.943 69 D HN 0.850 nan 8.370 nan 0.000 0.518 70 A N 0.348 123.121 122.820 -0.078 0.000 2.425 70 A HA 0.287 4.607 4.320 -0.000 0.000 0.242 70 A C -0.596 176.955 177.584 -0.055 0.000 1.077 70 A CA 0.007 52.047 52.037 0.006 0.000 0.781 70 A CB 0.092 19.134 19.000 0.070 0.000 1.020 70 A HN 0.008 nan 8.150 nan 0.000 0.494 71 Y N 0.247 120.599 120.300 0.086 0.000 2.419 71 Y HA 0.404 4.954 4.550 -0.000 0.000 0.328 71 Y C 0.631 176.552 175.900 0.035 0.000 1.162 71 Y CA -0.223 57.914 58.100 0.062 0.000 1.174 71 Y CB 1.683 40.179 38.460 0.059 0.000 1.228 71 Y HN 0.511 nan 8.280 nan 0.000 0.473 72 K N 2.419 122.936 120.400 0.196 0.000 2.334 72 K HA 0.485 4.805 4.320 -0.000 0.000 0.265 72 K C -1.483 175.146 176.600 0.047 0.000 1.039 72 K CA -0.462 55.879 56.287 0.090 0.000 0.920 72 K CB 1.205 33.740 32.500 0.059 0.000 1.160 72 K HN 0.326 nan 8.250 nan 0.000 0.451 73 V N 3.302 123.209 119.914 -0.012 0.000 2.417 73 V HA 0.150 4.270 4.120 -0.000 0.000 0.291 73 V C -0.250 175.771 176.094 -0.122 0.000 1.024 73 V CA -0.987 61.260 62.300 -0.089 0.000 0.861 73 V CB 1.604 33.334 31.823 -0.155 0.000 0.985 73 V HN 0.632 nan 8.190 nan 0.000 0.436 74 D N 5.069 125.400 120.400 -0.115 0.000 2.264 74 D HA 0.587 5.227 4.640 -0.000 0.000 0.250 74 D C 0.018 176.221 176.300 -0.162 0.000 1.113 74 D CA 0.195 54.119 54.000 -0.126 0.000 0.871 74 D CB 1.946 42.693 40.800 -0.090 0.000 1.167 74 D HN 0.594 nan 8.370 nan 0.000 0.447 75 I N -2.334 118.114 120.570 -0.202 0.000 3.322 75 I HA 0.675 4.845 4.170 -0.000 0.000 0.313 75 I C -1.096 174.910 176.117 -0.185 0.000 1.129 75 I CA -1.139 60.031 61.300 -0.217 0.000 0.963 75 I CB 2.108 39.912 38.000 -0.327 0.000 1.273 75 I HN -0.035 nan 8.210 nan 0.000 0.473 76 V N 1.861 121.682 119.914 -0.155 0.000 2.447 76 V HA 0.304 4.424 4.120 -0.000 0.000 0.292 76 V C -1.213 174.826 176.094 -0.092 0.000 1.021 76 V CA -0.222 62.011 62.300 -0.111 0.000 0.850 76 V CB 1.238 33.018 31.823 -0.072 0.000 1.005 76 V HN 0.732 nan 8.190 nan 0.000 0.426 77 D N 4.020 124.368 120.400 -0.086 0.000 2.339 77 D HA 0.485 5.125 4.640 -0.000 0.000 0.241 77 D C 1.094 177.398 176.300 0.005 0.000 1.183 77 D CA 1.661 55.654 54.000 -0.012 0.000 0.859 77 D CB 1.366 42.190 40.800 0.040 0.000 1.067 77 D HN 0.775 nan 8.370 nan 0.000 0.484 78 G N 4.114 112.922 108.800 0.013 0.000 2.793 78 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.334 78 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.334 78 G C 0.926 175.823 174.900 -0.005 0.000 1.186 78 G CA 0.569 45.674 45.100 0.008 0.000 0.960 78 G HN 0.856 nan 8.290 nan 0.000 0.562 79 G N 0.234 109.031 108.800 -0.006 0.000 3.228 79 G HA2 0.487 4.447 3.960 -0.000 0.000 0.245 79 G HA3 0.487 4.447 3.960 -0.000 0.000 0.245 79 G C 0.416 175.305 174.900 -0.018 0.000 1.051 79 G CA 1.045 46.138 45.100 -0.012 0.000 0.809 79 G HN 0.671 nan 8.290 nan 0.000 0.531 80 K N 1.251 121.639 120.400 -0.019 0.000 2.185 80 K HA 0.345 4.665 4.320 -0.000 0.000 0.269 80 K C -0.648 175.922 176.600 -0.050 0.000 0.987 80 K CA -0.481 55.791 56.287 -0.026 0.000 0.865 80 K CB 1.339 33.831 32.500 -0.014 0.000 1.090 80 K HN 0.063 nan 8.250 nan 0.000 0.450 81 E N 3.235 123.404 120.200 -0.051 0.000 2.316 81 E HA 0.091 4.441 4.350 -0.000 0.000 0.275 81 E C -0.968 175.581 176.600 -0.085 0.000 1.029 81 E CA 0.223 56.580 56.400 -0.070 0.000 0.871 81 E CB 0.842 30.511 29.700 -0.053 0.000 1.022 81 E HN 0.337 nan 8.360 nan 0.000 0.418 82 K N 1.542 121.863 120.400 -0.132 0.000 2.480 82 K HA 0.451 4.771 4.320 -0.000 0.000 0.258 82 K C -1.225 175.279 176.600 -0.161 0.000 0.990 82 K CA -0.820 55.377 56.287 -0.151 0.000 0.857 82 K CB 2.339 34.696 32.500 -0.239 0.000 1.384 82 K HN 0.292 nan 8.250 nan 0.000 0.446 83 T N 1.629 116.109 114.554 -0.123 0.000 2.812 83 T HA 0.492 4.842 4.350 -0.000 0.000 0.282 83 T C -0.464 174.180 174.700 -0.092 0.000 0.990 83 T CA -0.589 61.452 62.100 -0.099 0.000 0.960 83 T CB 0.475 69.316 68.868 -0.046 0.000 0.948 83 T HN 0.304 nan 8.240 nan 0.000 0.438 84 I N 4.062 124.566 120.570 -0.110 0.000 2.362 84 I HA 0.357 4.527 4.170 -0.000 0.000 0.289 84 I C -0.216 175.923 176.117 0.036 0.000 0.994 84 I CA -1.011 60.255 61.300 -0.056 0.000 1.158 84 I CB 1.425 39.318 38.000 -0.179 0.000 1.315 84 I HN 0.391 nan 8.210 nan 0.000 0.451 85 I N 7.508 128.139 120.570 0.102 0.000 2.329 85 I HA 0.218 4.388 4.170 -0.000 0.000 0.295 85 I C 0.049 176.284 176.117 0.198 0.000 1.109 85 I CA 0.156 61.534 61.300 0.129 0.000 1.297 85 I CB 0.594 38.661 38.000 0.111 0.000 1.433 85 I HN 0.246 nan 8.210 nan 0.000 0.509 86 V N 6.853 126.902 119.914 0.226 0.000 3.007 86 V HA 0.634 4.754 4.120 -0.000 0.000 0.311 86 V C 0.170 176.465 176.094 0.336 0.000 1.120 86 V CA -0.361 62.130 62.300 0.318 0.000 0.980 86 V CB 2.652 34.715 31.823 0.400 0.000 1.033 86 V HN 0.864 nan 8.190 nan 0.000 0.429 87 T N 2.836 117.609 114.554 0.366 0.000 2.881 87 T HA 0.652 5.002 4.350 -0.000 0.000 0.278 87 T C 1.289 176.202 174.700 0.354 0.000 0.982 87 T CA 0.110 62.411 62.100 0.335 0.000 0.989 87 T CB 1.515 70.521 68.868 0.231 0.000 1.058 87 T HN 1.320 nan 8.240 nan 0.000 0.529 88 A N 1.075 124.126 122.820 0.384 0.000 1.883 88 A HA 0.113 4.433 4.320 -0.000 0.000 0.217 88 A C 2.675 180.380 177.584 0.201 0.000 1.186 88 A CA 2.062 54.334 52.037 0.391 0.000 0.624 88 A CB -1.689 17.553 19.000 0.404 0.000 0.822 88 A HN 1.400 nan 8.150 nan 0.000 0.444 89 A N -1.222 121.625 122.820 0.046 0.000 2.067 89 A HA -0.263 4.057 4.320 -0.000 0.000 0.224 89 A C 1.652 179.077 177.584 -0.265 0.000 1.172 89 A CA 1.953 53.886 52.037 -0.173 0.000 0.662 89 A CB -0.840 17.938 19.000 -0.369 0.000 0.814 89 A HN 0.730 nan 8.150 nan 0.000 0.468 90 H N -2.092 117.071 119.070 0.155 0.000 2.581 90 H HA 0.477 5.033 4.556 -0.000 0.000 0.275 90 H C -0.389 175.059 175.328 0.200 0.000 1.126 90 H CA -0.128 56.026 56.048 0.178 0.000 1.097 90 H CB 0.003 29.886 29.762 0.202 0.000 1.626 90 H HN 0.334 nan 8.280 nan 0.000 0.565 91 L N 1.202 122.545 121.223 0.200 0.000 2.354 91 L HA 0.578 4.918 4.340 -0.000 0.000 0.264 91 L C -0.137 176.793 176.870 0.099 0.000 1.008 91 L CA -1.028 53.837 54.840 0.042 0.000 0.819 91 L CB 2.148 44.045 42.059 -0.270 0.000 1.339 91 L HN -0.113 nan 8.230 nan 0.000 0.420 92 R N 1.428 121.951 120.500 0.040 0.000 2.725 92 R HA 0.481 4.821 4.340 -0.000 0.000 0.277 92 R C -0.944 175.383 176.300 0.045 0.000 0.987 92 R CA -0.939 55.246 56.100 0.143 0.000 0.901 92 R CB 2.274 32.690 30.300 0.194 0.000 1.207 92 R HN 0.568 nan 8.270 nan 0.000 0.463 93 R N 1.487 122.083 120.500 0.160 0.000 2.438 93 R HA 0.066 4.406 4.340 -0.000 0.000 0.287 93 R C 0.342 176.596 176.300 -0.075 0.000 1.077 93 R CA -0.092 56.049 56.100 0.069 0.000 1.034 93 R CB 0.918 31.310 30.300 0.154 0.000 0.993 93 R HN 0.492 nan 8.270 nan 0.000 0.459 94 Q N 2.686 122.324 119.800 -0.270 0.000 2.340 94 Q HA 0.024 4.364 4.340 -0.000 0.000 0.249 94 Q C -0.619 175.350 176.000 -0.051 0.000 0.957 94 Q CA -0.075 55.533 55.803 -0.325 0.000 0.882 94 Q CB 0.743 29.196 28.738 -0.475 0.000 1.235 94 Q HN 0.529 nan 8.270 nan 0.000 0.439 95 E N 0.000 120.232 120.200 0.053 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.429 56.400 0.048 0.000 0.976 95 E CB 0.000 29.711 29.700 0.019 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440