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 1vqn_1_Q 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 0.000 177.297 177.300 -0.005 0.000 1.155 1 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 1 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 2 S N -0.742 114.955 115.700 -0.006 0.000 2.387 2 S HA 0.138 4.608 4.470 -0.000 0.000 0.226 2 S C 0.852 175.449 174.600 -0.005 0.000 1.026 2 S CA 1.117 59.313 58.200 -0.005 0.000 0.972 2 S CB -0.300 62.897 63.200 -0.006 0.000 0.814 2 S HN 0.748 nan 8.310 nan 0.000 0.477 3 S N 0.419 116.115 115.700 -0.007 0.000 2.709 3 S HA 0.639 5.109 4.470 -0.000 0.000 0.302 3 S C -0.423 174.174 174.600 -0.005 0.000 1.127 3 S CA -0.848 57.349 58.200 -0.006 0.000 0.905 3 S CB 1.394 64.589 63.200 -0.009 0.000 1.151 3 S HN 0.181 nan 8.310 nan 0.000 0.510 4 N N -0.437 118.262 118.700 -0.003 0.000 2.291 4 N HA 0.303 5.043 4.740 -0.000 0.000 0.244 4 N C 0.389 175.902 175.510 0.005 0.000 1.216 4 N CA -0.002 53.050 53.050 0.003 0.000 0.879 4 N CB 0.400 38.890 38.487 0.006 0.000 1.167 4 N HN 0.875 nan 8.380 nan 0.000 0.515 5 G N 0.494 109.290 108.800 -0.007 0.000 2.667 5 G HA2 0.126 4.086 3.960 -0.000 0.000 0.250 5 G HA3 0.126 4.086 3.960 -0.000 0.000 0.250 5 G C -1.340 173.541 174.900 -0.031 0.000 1.212 5 G CA -0.770 44.320 45.100 -0.016 0.000 0.874 5 G HN 0.100 nan 8.290 nan 0.000 0.561 6 P HA -0.030 nan 4.420 nan 0.000 0.218 6 P C 1.413 178.570 177.300 -0.238 0.000 1.149 6 P CA 0.836 63.816 63.100 -0.200 0.000 0.817 6 P CB 0.124 31.666 31.700 -0.262 0.000 0.785 7 L N -0.903 120.227 121.223 -0.154 0.000 2.688 7 L HA 0.136 4.476 4.340 -0.000 0.000 0.234 7 L C 1.010 177.830 176.870 -0.084 0.000 1.192 7 L CA -0.185 54.576 54.840 -0.131 0.000 0.984 7 L CB -0.684 41.310 42.059 -0.108 0.000 1.232 7 L HN 0.018 nan 8.230 nan 0.000 0.465 8 E N 1.835 121.995 120.200 -0.067 0.000 2.351 8 E HA 0.072 4.422 4.350 -0.000 0.000 0.266 8 E C 1.067 177.646 176.600 -0.035 0.000 1.031 8 E CA 0.809 57.185 56.400 -0.039 0.000 0.911 8 E CB 0.941 30.627 29.700 -0.023 0.000 0.986 8 E HN 0.416 nan 8.360 nan 0.000 0.446 9 G N 3.925 112.708 108.800 -0.029 0.000 2.155 9 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.257 9 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.257 9 G C 0.717 175.599 174.900 -0.029 0.000 0.983 9 G CA 0.959 46.045 45.100 -0.024 0.000 0.676 9 G HN 0.681 nan 8.290 nan 0.000 0.528 10 T N -2.198 112.331 114.554 -0.042 0.000 3.235 10 T HA 0.323 4.673 4.350 -0.000 0.000 0.251 10 T C 1.789 176.465 174.700 -0.039 0.000 1.060 10 T CA 0.777 62.848 62.100 -0.049 0.000 0.949 10 T CB 0.308 69.128 68.868 -0.080 0.000 1.020 10 T HN 0.495 nan 8.240 nan 0.000 0.564 11 R N 1.282 121.764 120.500 -0.030 0.000 2.143 11 R HA -0.149 4.191 4.340 -0.000 0.000 0.239 11 R C 2.454 178.742 176.300 -0.019 0.000 1.126 11 R CA 2.390 58.476 56.100 -0.024 0.000 0.927 11 R CB -1.205 29.085 30.300 -0.018 0.000 0.860 11 R HN 0.534 nan 8.270 nan 0.000 0.433 12 G N 1.335 110.126 108.800 -0.014 0.000 2.434 12 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.214 12 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.214 12 G C 1.343 176.238 174.900 -0.008 0.000 1.202 12 G CA 1.169 46.264 45.100 -0.009 0.000 0.788 12 G HN 0.562 nan 8.290 nan 0.000 0.539 13 K N 0.199 120.593 120.400 -0.009 0.000 2.281 13 K HA 0.067 4.387 4.320 -0.000 0.000 0.203 13 K C 1.660 178.250 176.600 -0.016 0.000 1.046 13 K CA 1.090 57.374 56.287 -0.005 0.000 0.938 13 K CB -0.271 32.228 32.500 -0.001 0.000 0.737 13 K HN 0.374 nan 8.250 nan 0.000 0.458 14 L N 0.581 121.785 121.223 -0.031 0.000 2.818 14 L HA 0.269 4.609 4.340 -0.000 0.000 0.243 14 L C 0.220 177.075 176.870 -0.025 0.000 1.185 14 L CA -0.435 54.380 54.840 -0.042 0.000 0.988 14 L CB 0.271 42.287 42.059 -0.072 0.000 1.292 14 L HN 0.137 nan 8.230 nan 0.000 0.519 15 K N 0.804 121.196 120.400 -0.014 0.000 2.203 15 K HA 0.324 4.644 4.320 -0.000 0.000 0.251 15 K C -0.456 176.145 176.600 0.001 0.000 0.944 15 K CA -0.560 55.723 56.287 -0.007 0.000 0.829 15 K CB 1.701 34.196 32.500 -0.008 0.000 1.125 15 K HN -0.009 nan 8.250 nan 0.000 0.430 16 N N 1.844 120.546 118.700 0.004 0.000 2.524 16 N HA 0.107 4.847 4.740 -0.000 0.000 0.283 16 N C -1.134 174.381 175.510 0.008 0.000 1.142 16 N CA -0.541 52.514 53.050 0.009 0.000 0.984 16 N CB 0.880 39.373 38.487 0.010 0.000 1.155 16 N HN 0.240 nan 8.380 nan 0.000 0.467 17 K N 2.673 123.079 120.400 0.010 0.000 2.379 17 K HA 0.122 4.442 4.320 -0.000 0.000 0.284 17 K C -1.711 174.894 176.600 0.008 0.000 1.044 17 K CA -1.599 54.694 56.287 0.008 0.000 0.974 17 K CB 0.852 33.358 32.500 0.010 0.000 0.962 17 K HN 0.301 nan 8.250 nan 0.000 0.474 18 P HA -0.292 nan 4.420 nan 0.000 0.222 18 P C 0.304 177.608 177.300 0.006 0.000 1.157 18 P CA 1.671 64.774 63.100 0.005 0.000 0.905 18 P CB 0.189 31.891 31.700 0.004 0.000 0.792 19 R N -1.113 119.391 120.500 0.007 0.000 2.339 19 R HA -0.036 4.304 4.340 -0.000 0.000 0.199 19 R C 0.660 176.965 176.300 0.009 0.000 1.018 19 R CA 0.767 56.871 56.100 0.007 0.000 1.036 19 R CB -0.313 29.991 30.300 0.007 0.000 0.899 19 R HN 0.330 nan 8.270 nan 0.000 0.473 20 D N -0.120 120.286 120.400 0.010 0.000 2.431 20 D HA -0.008 4.632 4.640 -0.000 0.000 0.213 20 D C 0.413 176.720 176.300 0.012 0.000 1.130 20 D CA -0.094 53.914 54.000 0.013 0.000 0.834 20 D CB 0.440 41.249 40.800 0.016 0.000 0.985 20 D HN 0.060 nan 8.370 nan 0.000 0.504 21 R N 1.275 121.781 120.500 0.009 0.000 2.827 21 R HA 0.293 4.633 4.340 -0.000 0.000 0.269 21 R C 0.488 176.792 176.300 0.008 0.000 1.048 21 R CA 0.963 57.068 56.100 0.008 0.000 1.173 21 R CB 0.288 30.591 30.300 0.006 0.000 1.070 21 R HN 0.160 nan 8.270 nan 0.000 0.498 22 G N 1.065 109.869 108.800 0.007 0.000 2.733 22 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.686 22 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.686 22 G C -0.615 174.290 174.900 0.008 0.000 1.373 22 G CA -0.303 44.801 45.100 0.007 0.000 0.838 22 G HN 0.696 nan 8.290 nan 0.000 0.588 23 T N 2.086 116.644 114.554 0.007 0.000 2.777 23 T HA 0.317 4.667 4.350 -0.000 0.000 0.273 23 T C 1.219 175.922 174.700 0.006 0.000 1.016 23 T CA 1.081 63.185 62.100 0.006 0.000 1.156 23 T CB 0.170 69.041 68.868 0.005 0.000 1.019 23 T HN 0.973 nan 8.240 nan 0.000 0.503 24 S N 4.544 120.246 115.700 0.004 0.000 2.617 24 S HA 0.331 4.801 4.470 -0.000 0.000 0.269 24 S C -1.935 172.666 174.600 0.001 0.000 1.292 24 S CA -1.180 57.022 58.200 0.003 0.000 1.010 24 S CB 0.390 63.590 63.200 -0.001 0.000 0.944 24 S HN 0.506 nan 8.310 nan 0.000 0.536 25 P HA 0.186 nan 4.420 nan 0.000 0.268 25 P C -1.985 175.315 177.300 0.001 0.000 1.204 25 P CA -0.972 62.129 63.100 0.003 0.000 0.768 25 P CB -0.007 31.696 31.700 0.005 0.000 0.842 26 P HA -0.182 nan 4.420 nan 0.000 0.218 26 P C 1.582 178.882 177.300 0.000 0.000 1.149 26 P CA 0.882 63.982 63.100 0.000 0.000 0.817 26 P CB 0.122 31.822 31.700 0.000 0.000 0.785 27 Q N 1.095 120.894 119.800 -0.002 0.000 2.047 27 Q HA -0.249 4.091 4.340 -0.000 0.000 0.211 27 Q C 2.166 178.163 176.000 -0.005 0.000 1.005 27 Q CA 2.279 58.078 55.803 -0.007 0.000 0.866 27 Q CB -0.574 28.160 28.738 -0.007 0.000 0.938 27 Q HN 0.277 nan 8.270 nan 0.000 0.414 28 R N -0.901 119.603 120.500 0.006 0.000 2.307 28 R HA 0.155 4.495 4.340 -0.000 0.000 0.199 28 R C 1.505 177.830 176.300 0.041 0.000 1.000 28 R CA 0.904 57.019 56.100 0.025 0.000 1.023 28 R CB -0.126 30.198 30.300 0.040 0.000 0.908 28 R HN 0.213 nan 8.270 nan 0.000 0.473 29 A N 0.845 123.678 122.820 0.022 0.000 2.238 29 A HA 0.193 4.513 4.320 -0.000 0.000 0.210 29 A C 1.584 179.200 177.584 0.054 0.000 1.179 29 A CA 0.115 52.169 52.037 0.028 0.000 0.827 29 A CB 0.508 19.508 19.000 0.001 0.000 0.856 29 A HN 0.169 nan 8.150 nan 0.000 0.488 30 V N -0.357 119.579 119.914 0.037 0.000 3.556 30 V HA 0.072 4.192 4.120 -0.000 0.000 0.287 30 V C 0.610 176.712 176.094 0.014 0.000 1.422 30 V CA 0.117 62.436 62.300 0.032 0.000 1.038 30 V CB 0.028 31.856 31.823 0.008 0.000 0.850 30 V HN 0.512 nan 8.190 nan 0.000 0.437 31 E N 2.089 122.276 120.200 -0.021 0.000 2.508 31 E HA -0.040 4.310 4.350 -0.000 0.000 0.266 31 E C -0.044 176.444 176.600 -0.188 0.000 1.010 31 E CA 0.722 57.018 56.400 -0.174 0.000 0.955 31 E CB 0.329 29.863 29.700 -0.277 0.000 0.946 31 E HN 0.345 nan 8.360 nan 0.000 0.454 32 E N 2.784 122.790 120.200 -0.324 0.000 2.199 32 E HA 0.339 4.689 4.350 -0.000 0.000 0.269 32 E C -0.810 175.532 176.600 -0.431 0.000 0.899 32 E CA -0.552 55.775 56.400 -0.122 0.000 0.772 32 E CB 0.991 30.684 29.700 -0.012 0.000 1.155 32 E HN 0.346 nan 8.360 nan 0.000 0.408 33 F N 0.635 120.606 119.950 0.034 0.000 2.579 33 F HA 0.341 4.868 4.527 -0.000 0.000 0.324 33 F C 0.586 176.404 175.800 0.029 0.000 1.058 33 F CA -0.863 57.055 58.000 -0.137 0.000 0.944 33 F CB 1.534 40.231 39.000 -0.505 0.000 1.245 33 F HN 0.122 nan 8.300 nan 0.000 0.477 34 D N 0.337 120.848 120.400 0.184 0.000 2.228 34 D HA 0.208 4.848 4.640 -0.000 0.000 0.247 34 D C -1.048 175.316 176.300 0.108 0.000 0.995 34 D CA -0.482 53.598 54.000 0.134 0.000 0.903 34 D CB 1.347 42.191 40.800 0.074 0.000 1.205 34 D HN 0.381 nan 8.370 nan 0.000 0.459 35 D N -0.211 120.246 120.400 0.096 0.000 2.506 35 D HA 0.312 4.952 4.640 -0.000 0.000 0.234 35 D C 1.567 177.887 176.300 0.033 0.000 1.143 35 D CA 1.122 55.161 54.000 0.065 0.000 0.871 35 D CB 0.469 41.301 40.800 0.053 0.000 1.190 35 D HN 0.653 nan 8.370 nan 0.000 0.459 36 G N 1.628 110.434 108.800 0.011 0.000 2.299 36 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.237 36 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.237 36 G C 0.287 175.176 174.900 -0.018 0.000 1.027 36 G CA -0.027 45.071 45.100 -0.005 0.000 0.619 36 G HN 0.564 nan 8.290 nan 0.000 0.513 37 E N 1.353 121.546 120.200 -0.011 0.000 2.413 37 E HA 0.270 4.620 4.350 -0.000 0.000 0.263 37 E C 0.072 176.619 176.600 -0.089 0.000 1.015 37 E CA 0.102 56.488 56.400 -0.024 0.000 0.916 37 E CB 0.433 30.155 29.700 0.036 0.000 0.947 37 E HN 0.075 nan 8.360 nan 0.000 0.440 38 K N 2.227 122.566 120.400 -0.101 0.000 2.258 38 K HA 0.244 4.564 4.320 -0.000 0.000 0.284 38 K C -0.414 176.035 176.600 -0.252 0.000 1.051 38 K CA -0.373 55.822 56.287 -0.153 0.000 0.923 38 K CB 1.070 33.496 32.500 -0.123 0.000 1.046 38 K HN 0.359 nan 8.250 nan 0.000 0.474 39 V N 0.027 119.756 119.914 -0.309 0.000 2.709 39 V HA 0.447 4.567 4.120 -0.000 0.000 0.308 39 V C -0.430 175.508 176.094 -0.260 0.000 1.062 39 V CA -1.045 61.009 62.300 -0.410 0.000 0.901 39 V CB 1.406 32.837 31.823 -0.654 0.000 1.003 39 V HN 0.753 nan 8.190 nan 0.000 0.425 40 H N 3.635 122.616 119.070 -0.149 0.000 2.525 40 H HA 0.626 5.182 4.556 -0.000 0.000 0.339 40 H C -0.924 174.343 175.328 -0.101 0.000 1.109 40 H CA -0.609 55.381 56.048 -0.097 0.000 1.352 40 H CB 1.694 31.436 29.762 -0.034 0.000 1.461 40 H HN 0.496 nan 8.280 nan 0.000 0.533 41 L N 3.446 124.678 121.223 0.016 0.000 2.282 41 L HA 0.334 4.674 4.340 -0.000 0.000 0.288 41 L C -0.278 176.718 176.870 0.210 0.000 1.033 41 L CA -0.266 54.542 54.840 -0.053 0.000 0.807 41 L CB 1.011 42.742 42.059 -0.547 0.000 1.209 41 L HN 0.537 nan 8.230 nan 0.000 0.423 42 K N 3.919 124.575 120.400 0.426 0.000 2.651 42 K HA 0.458 4.778 4.320 -0.000 0.000 0.259 42 K C -1.185 175.648 176.600 0.387 0.000 1.017 42 K CA -0.245 56.277 56.287 0.391 0.000 0.897 42 K CB 0.688 33.316 32.500 0.213 0.000 1.262 42 K HN 0.440 nan 8.250 nan 0.000 0.460 43 I N 2.504 123.204 120.570 0.217 0.000 2.752 43 I HA 0.034 4.204 4.170 -0.000 0.000 0.287 43 I C 0.272 176.520 176.117 0.218 0.000 1.188 43 I CA 0.230 61.551 61.300 0.036 0.000 1.427 43 I CB 0.545 38.293 38.000 -0.419 0.000 1.365 43 I HN 0.630 nan 8.210 nan 0.000 0.585 44 D N 8.311 128.974 120.400 0.439 0.000 2.359 44 D HA 0.220 4.860 4.640 -0.000 0.000 0.230 44 D C -1.742 174.643 176.300 0.141 0.000 1.118 44 D CA -2.236 51.883 54.000 0.198 0.000 0.844 44 D CB 1.774 42.626 40.800 0.087 0.000 1.059 44 D HN 0.142 nan 8.370 nan 0.000 0.493 45 P HA -0.149 nan 4.420 nan 0.000 0.218 45 P C 1.005 178.327 177.300 0.036 0.000 1.152 45 P CA 1.169 64.288 63.100 0.031 0.000 0.857 45 P CB 0.348 32.058 31.700 0.017 0.000 0.787 46 S N -1.645 114.080 115.700 0.042 0.000 2.522 46 S HA 0.018 4.488 4.470 -0.000 0.000 0.227 46 S C 0.806 175.431 174.600 0.041 0.000 0.986 46 S CA 0.393 58.612 58.200 0.031 0.000 0.929 46 S CB -0.253 62.960 63.200 0.021 0.000 0.769 46 S HN -0.062 nan 8.310 nan 0.000 0.529 47 V N 3.456 123.417 119.914 0.079 0.000 2.333 47 V HA 0.219 4.339 4.120 -0.000 0.000 0.274 47 V C -1.798 174.387 176.094 0.152 0.000 1.028 47 V CA -1.638 60.721 62.300 0.098 0.000 0.851 47 V CB 1.134 32.972 31.823 0.025 0.000 1.000 47 V HN 0.101 nan 8.190 nan 0.000 0.456 48 P HA -0.032 nan 4.420 nan 0.000 0.214 48 P C 0.375 177.708 177.300 0.056 0.000 1.162 48 P CA 0.975 64.102 63.100 0.045 0.000 0.874 48 P CB 0.233 31.948 31.700 0.025 0.000 0.784 49 N N -1.049 117.705 118.700 0.090 0.000 2.463 49 N HA 0.305 5.045 4.740 -0.000 0.000 0.270 49 N C 1.230 176.853 175.510 0.189 0.000 1.205 49 N CA 0.688 53.794 53.050 0.095 0.000 0.974 49 N CB 0.047 38.575 38.487 0.069 0.000 1.197 49 N HN 0.174 nan 8.380 nan 0.000 0.504 50 G N 0.115 108.998 108.800 0.137 0.000 2.148 50 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.254 50 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.254 50 G C 0.114 175.116 174.900 0.169 0.000 0.981 50 G CA 0.098 45.319 45.100 0.201 0.000 0.670 50 G HN 0.548 nan 8.290 nan 0.000 0.528 51 R N -0.695 119.744 120.500 -0.101 0.000 2.577 51 R HA 0.641 4.981 4.340 -0.000 0.000 0.269 51 R C 0.721 176.917 176.300 -0.172 0.000 1.084 51 R CA 0.088 55.910 56.100 -0.463 0.000 1.163 51 R CB 0.347 30.298 30.300 -0.582 0.000 1.100 51 R HN 0.399 nan 8.270 nan 0.000 0.547 52 F N -2.288 117.629 119.950 -0.055 0.000 2.585 52 F HA 0.342 4.869 4.527 -0.000 0.000 0.350 52 F C 0.423 176.285 175.800 0.104 0.000 1.074 52 F CA -1.392 56.669 58.000 0.101 0.000 1.032 52 F CB 0.191 39.303 39.000 0.188 0.000 1.330 52 F HN 0.293 nan 8.300 nan 0.000 0.495 53 H N 2.306 121.586 119.070 0.350 0.000 3.026 53 H HA 0.165 4.721 4.556 -0.000 0.000 0.289 53 H C -1.926 173.392 175.328 -0.018 0.000 1.022 53 H CA -1.732 54.339 56.048 0.039 0.000 1.477 53 H CB 1.297 30.993 29.762 -0.110 0.000 1.510 53 H HN 0.285 nan 8.280 nan 0.000 0.535 54 P HA -0.247 nan 4.420 nan 0.000 0.219 54 P C 1.577 178.923 177.300 0.077 0.000 1.151 54 P CA 1.663 64.699 63.100 -0.106 0.000 0.850 54 P CB 0.002 31.568 31.700 -0.224 0.000 0.784 55 R N -1.245 119.350 120.500 0.159 0.000 2.159 55 R HA -0.135 4.205 4.340 -0.000 0.000 0.237 55 R C 1.371 177.616 176.300 -0.091 0.000 1.131 55 R CA 1.304 57.368 56.100 -0.059 0.000 0.982 55 R CB -0.507 29.590 30.300 -0.338 0.000 0.868 55 R HN 0.152 nan 8.270 nan 0.000 0.453 56 F N 0.597 120.722 119.950 0.292 0.000 2.789 56 F HA 0.145 4.672 4.527 0.000 0.000 0.300 56 F C 0.391 176.290 175.800 0.165 0.000 1.132 56 F CA -0.635 57.462 58.000 0.161 0.000 1.404 56 F CB -0.506 38.526 39.000 0.053 0.000 1.114 56 F HN -0.150 nan 8.300 nan 0.000 0.584 57 D N 0.308 121.011 120.400 0.506 0.000 2.586 57 D HA 0.289 4.929 4.640 -0.000 0.000 0.234 57 D C 1.361 177.776 176.300 0.193 0.000 1.132 57 D CA 1.750 55.994 54.000 0.406 0.000 0.860 57 D CB 0.389 41.343 40.800 0.257 0.000 1.159 57 D HN 0.449 nan 8.370 nan 0.000 0.490 58 G N 2.222 111.099 108.800 0.128 0.000 2.176 58 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.232 58 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.232 58 G C 0.306 175.211 174.900 0.008 0.000 0.986 58 G CA -0.284 44.842 45.100 0.043 0.000 0.643 58 G HN 0.498 nan 8.290 nan 0.000 0.522 59 Q N 0.585 120.387 119.800 0.004 0.000 2.306 59 Q HA 0.541 4.881 4.340 -0.000 0.000 0.241 59 Q C -0.264 175.720 176.000 -0.027 0.000 0.948 59 Q CA 0.458 56.243 55.803 -0.030 0.000 0.886 59 Q CB 1.217 29.902 28.738 -0.089 0.000 1.227 59 Q HN 0.217 nan 8.270 nan 0.000 0.457 60 T N 1.650 116.203 114.554 -0.001 0.000 3.060 60 T HA 0.466 4.816 4.350 -0.000 0.000 0.367 60 T C 0.191 174.864 174.700 -0.044 0.000 1.229 60 T CA -0.554 61.584 62.100 0.063 0.000 1.104 60 T CB 0.837 69.813 68.868 0.179 0.000 1.083 60 T HN 0.639 nan 8.240 nan 0.000 0.524 61 G N 1.446 110.177 108.800 -0.115 0.000 2.543 61 G HA2 0.614 4.574 3.960 -0.000 0.000 0.267 61 G HA3 0.614 4.574 3.960 -0.000 0.000 0.267 61 G C -0.678 174.140 174.900 -0.137 0.000 1.406 61 G CA -0.531 44.485 45.100 -0.140 0.000 1.048 61 G HN 0.489 nan 8.290 nan 0.000 0.548 62 T N 0.182 114.659 114.554 -0.128 0.000 2.890 62 T HA 0.369 4.719 4.350 -0.000 0.000 0.295 62 T C -0.181 174.460 174.700 -0.098 0.000 0.993 62 T CA -0.276 61.760 62.100 -0.107 0.000 0.979 62 T CB 1.573 70.398 68.868 -0.072 0.000 0.967 62 T HN 0.342 nan 8.240 nan 0.000 0.441 63 V N 4.225 124.074 119.914 -0.108 0.000 2.493 63 V HA 0.092 4.212 4.120 -0.000 0.000 0.292 63 V C 0.873 176.971 176.094 0.007 0.000 1.016 63 V CA 0.469 62.738 62.300 -0.052 0.000 1.097 63 V CB 0.243 32.033 31.823 -0.055 0.000 0.947 63 V HN 0.831 nan 8.190 nan 0.000 0.479 64 E N 3.648 123.864 120.200 0.027 0.000 2.887 64 E HA 0.433 4.783 4.350 -0.000 0.000 0.206 64 E C 0.548 177.176 176.600 0.046 0.000 0.983 64 E CA 0.511 56.926 56.400 0.025 0.000 1.141 64 E CB 1.162 30.862 29.700 -0.000 0.000 1.061 64 E HN 0.977 nan 8.360 nan 0.000 0.468 65 G N 1.502 110.356 108.800 0.089 0.000 2.347 65 G HA2 0.012 3.972 3.960 -0.000 0.000 0.341 65 G HA3 0.012 3.972 3.960 -0.000 0.000 0.341 65 G C -1.319 173.636 174.900 0.092 0.000 1.287 65 G CA -0.702 44.446 45.100 0.079 0.000 0.984 65 G HN 0.082 nan 8.290 nan 0.000 0.526 66 K N -1.319 119.090 120.400 0.015 0.000 2.509 66 K HA 0.796 5.116 4.320 -0.000 0.000 0.266 66 K C -0.909 175.656 176.600 -0.058 0.000 0.987 66 K CA -1.063 55.184 56.287 -0.066 0.000 0.868 66 K CB 2.464 34.807 32.500 -0.263 0.000 1.421 66 K HN 0.632 nan 8.250 nan 0.000 0.444 67 Q N 0.697 120.457 119.800 -0.067 0.000 2.320 67 Q HA 0.400 4.740 4.340 -0.000 0.000 0.268 67 Q C 0.136 176.103 176.000 -0.055 0.000 1.023 67 Q CA 0.399 56.179 55.803 -0.039 0.000 0.744 67 Q CB 1.434 30.167 28.738 -0.008 0.000 1.246 67 Q HN 0.950 nan 8.270 nan 0.000 0.462 68 G N 3.535 112.303 108.800 -0.053 0.000 2.583 68 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.292 68 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.292 68 G C 0.233 175.077 174.900 -0.094 0.000 1.203 68 G CA 0.422 45.492 45.100 -0.051 0.000 0.987 68 G HN 0.724 nan 8.290 nan 0.000 0.554 69 D N 1.617 121.967 120.400 -0.083 0.000 2.346 69 D HA 0.403 5.043 4.640 -0.000 0.000 0.206 69 D C 1.633 177.821 176.300 -0.187 0.000 1.001 69 D CA 0.936 54.862 54.000 -0.124 0.000 0.871 69 D CB -0.020 40.751 40.800 -0.049 0.000 0.943 69 D HN 0.792 nan 8.370 nan 0.000 0.518 70 A N 0.229 122.989 122.820 -0.099 0.000 2.346 70 A HA 0.347 4.667 4.320 -0.000 0.000 0.252 70 A C -0.646 176.853 177.584 -0.142 0.000 1.089 70 A CA -0.044 51.978 52.037 -0.024 0.000 0.797 70 A CB 0.196 19.231 19.000 0.059 0.000 1.047 70 A HN 0.000 nan 8.150 nan 0.000 0.494 71 Y N -0.076 120.265 120.300 0.068 0.000 2.457 71 Y HA 0.409 4.959 4.550 -0.000 0.000 0.333 71 Y C 0.475 176.383 175.900 0.013 0.000 1.119 71 Y CA -0.357 57.768 58.100 0.041 0.000 1.143 71 Y CB 1.812 40.288 38.460 0.027 0.000 1.230 71 Y HN 0.495 nan 8.280 nan 0.000 0.469 72 K N 2.488 122.984 120.400 0.160 0.000 2.281 72 K HA 0.526 4.846 4.320 -0.000 0.000 0.272 72 K C -1.376 175.249 176.600 0.042 0.000 1.048 72 K CA -0.528 55.801 56.287 0.070 0.000 0.898 72 K CB 1.375 33.899 32.500 0.040 0.000 1.128 72 K HN 0.312 nan 8.250 nan 0.000 0.460 73 V N 2.966 122.868 119.914 -0.020 0.000 2.459 73 V HA 0.156 4.276 4.120 -0.000 0.000 0.295 73 V C -0.520 175.501 176.094 -0.122 0.000 1.029 73 V CA -0.968 61.279 62.300 -0.089 0.000 0.874 73 V CB 1.815 33.545 31.823 -0.155 0.000 0.985 73 V HN 0.645 nan 8.190 nan 0.000 0.438 74 D N 4.577 124.909 120.400 -0.112 0.000 2.225 74 D HA 0.655 5.295 4.640 -0.000 0.000 0.248 74 D C -0.064 176.147 176.300 -0.148 0.000 1.096 74 D CA 0.125 54.054 54.000 -0.119 0.000 0.863 74 D CB 1.436 42.187 40.800 -0.081 0.000 1.156 74 D HN 0.611 nan 8.370 nan 0.000 0.450 75 I N -2.194 118.268 120.570 -0.180 0.000 3.264 75 I HA 0.697 4.867 4.170 -0.000 0.000 0.315 75 I C -1.257 174.770 176.117 -0.150 0.000 1.154 75 I CA -1.199 59.990 61.300 -0.185 0.000 0.962 75 I CB 2.125 39.954 38.000 -0.284 0.000 1.265 75 I HN -0.027 nan 8.210 nan 0.000 0.463 76 V N 2.090 121.937 119.914 -0.113 0.000 2.357 76 V HA 0.262 4.382 4.120 -0.000 0.000 0.281 76 V C -0.962 175.106 176.094 -0.044 0.000 1.015 76 V CA -0.193 62.064 62.300 -0.072 0.000 0.827 76 V CB 0.940 32.735 31.823 -0.046 0.000 1.018 76 V HN 0.726 nan 8.190 nan 0.000 0.432 77 D N 3.976 124.357 120.400 -0.031 0.000 2.359 77 D HA 0.453 5.093 4.640 -0.000 0.000 0.250 77 D C 1.183 177.505 176.300 0.037 0.000 1.264 77 D CA 1.801 55.830 54.000 0.049 0.000 0.911 77 D CB 0.955 41.832 40.800 0.128 0.000 1.056 77 D HN 0.767 nan 8.370 nan 0.000 0.499 78 G N 3.955 112.774 108.800 0.032 0.000 3.181 78 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.322 78 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.322 78 G C 0.942 175.847 174.900 0.007 0.000 1.246 78 G CA 0.515 45.627 45.100 0.020 0.000 0.989 78 G HN 0.905 nan 8.290 nan 0.000 0.607 79 G N 0.244 109.047 108.800 0.005 0.000 3.274 79 G HA2 0.502 4.462 3.960 -0.000 0.000 0.250 79 G HA3 0.502 4.462 3.960 -0.000 0.000 0.250 79 G C 0.342 175.239 174.900 -0.006 0.000 1.024 79 G CA 1.174 46.272 45.100 -0.002 0.000 0.840 79 G HN 0.761 nan 8.290 nan 0.000 0.522 80 K N 1.479 121.876 120.400 -0.004 0.000 2.185 80 K HA 0.414 4.734 4.320 -0.000 0.000 0.269 80 K C -0.482 176.101 176.600 -0.028 0.000 0.987 80 K CA -0.484 55.797 56.287 -0.010 0.000 0.865 80 K CB 1.131 33.631 32.500 0.000 0.000 1.090 80 K HN 0.030 nan 8.250 nan 0.000 0.450 81 E N 3.605 123.784 120.200 -0.035 0.000 2.290 81 E HA 0.117 4.467 4.350 -0.000 0.000 0.277 81 E C -0.838 175.719 176.600 -0.071 0.000 1.035 81 E CA 0.014 56.380 56.400 -0.056 0.000 0.873 81 E CB 1.132 30.804 29.700 -0.046 0.000 1.029 81 E HN 0.371 nan 8.360 nan 0.000 0.419 82 K N 1.632 121.961 120.400 -0.119 0.000 2.443 82 K HA 0.444 4.764 4.320 -0.000 0.000 0.251 82 K C -0.841 175.658 176.600 -0.167 0.000 0.972 82 K CA -0.812 55.389 56.287 -0.143 0.000 0.833 82 K CB 2.266 34.637 32.500 -0.214 0.000 1.317 82 K HN 0.268 nan 8.250 nan 0.000 0.441 83 T N 1.930 116.407 114.554 -0.128 0.000 2.779 83 T HA 0.485 4.835 4.350 -0.000 0.000 0.280 83 T C -0.231 174.401 174.700 -0.113 0.000 0.987 83 T CA -0.557 61.479 62.100 -0.108 0.000 0.966 83 T CB 0.456 69.292 68.868 -0.053 0.000 0.933 83 T HN 0.313 nan 8.240 nan 0.000 0.442 84 I N 3.946 124.437 120.570 -0.132 0.000 2.378 84 I HA 0.385 4.555 4.170 -0.000 0.000 0.291 84 I C -0.399 175.722 176.117 0.007 0.000 0.992 84 I CA -1.033 60.216 61.300 -0.086 0.000 1.154 84 I CB 1.566 39.440 38.000 -0.210 0.000 1.315 84 I HN 0.347 nan 8.210 nan 0.000 0.448 85 I N 7.306 127.921 120.570 0.076 0.000 2.301 85 I HA 0.329 4.499 4.170 -0.000 0.000 0.292 85 I C -0.129 176.092 176.117 0.172 0.000 1.046 85 I CA -0.169 61.194 61.300 0.105 0.000 1.282 85 I CB 1.055 39.110 38.000 0.092 0.000 1.409 85 I HN 0.221 nan 8.210 nan 0.000 0.484 86 V N 6.815 126.847 119.914 0.198 0.000 2.888 86 V HA 0.555 4.675 4.120 -0.000 0.000 0.309 86 V C -0.006 176.277 176.094 0.316 0.000 1.114 86 V CA -0.406 62.068 62.300 0.291 0.000 0.940 86 V CB 2.606 34.626 31.823 0.329 0.000 1.021 86 V HN 0.879 nan 8.190 nan 0.000 0.426 87 T N 3.582 118.344 114.554 0.346 0.000 2.909 87 T HA 0.590 4.940 4.350 -0.000 0.000 0.289 87 T C 1.413 176.305 174.700 0.319 0.000 1.005 87 T CA 0.183 62.473 62.100 0.316 0.000 1.084 87 T CB 1.590 70.595 68.868 0.229 0.000 0.975 87 T HN 1.512 nan 8.240 nan 0.000 0.509 88 A N 2.408 125.455 122.820 0.380 0.000 1.971 88 A HA -0.064 4.256 4.320 -0.000 0.000 0.222 88 A C 2.651 180.346 177.584 0.186 0.000 1.182 88 A CA 2.325 54.582 52.037 0.367 0.000 0.649 88 A CB -1.612 17.656 19.000 0.447 0.000 0.818 88 A HN 1.415 nan 8.150 nan 0.000 0.458 89 A N -1.460 121.381 122.820 0.034 0.000 2.042 89 A HA -0.226 4.094 4.320 -0.000 0.000 0.222 89 A C 1.733 179.163 177.584 -0.258 0.000 1.167 89 A CA 1.712 53.647 52.037 -0.169 0.000 0.649 89 A CB -0.773 18.017 19.000 -0.350 0.000 0.809 89 A HN 0.730 nan 8.150 nan 0.000 0.457 90 H N -1.695 117.476 119.070 0.169 0.000 2.520 90 H HA 0.440 4.996 4.556 -0.000 0.000 0.284 90 H C -0.151 175.298 175.328 0.200 0.000 1.037 90 H CA -0.052 56.118 56.048 0.204 0.000 1.168 90 H CB -0.057 29.870 29.762 0.275 0.000 1.497 90 H HN 0.335 nan 8.280 nan 0.000 0.547 91 L N 0.997 122.322 121.223 0.170 0.000 2.319 91 L HA 0.566 4.906 4.340 -0.000 0.000 0.267 91 L C 0.055 176.971 176.870 0.076 0.000 1.011 91 L CA -0.970 53.877 54.840 0.012 0.000 0.818 91 L CB 1.809 43.687 42.059 -0.302 0.000 1.316 91 L HN -0.114 nan 8.230 nan 0.000 0.432 92 R N 1.306 121.807 120.500 0.003 0.000 2.584 92 R HA 0.409 4.749 4.340 -0.000 0.000 0.276 92 R C -1.074 175.215 176.300 -0.018 0.000 1.046 92 R CA -0.919 55.244 56.100 0.104 0.000 0.906 92 R CB 2.341 32.729 30.300 0.146 0.000 1.215 92 R HN 0.602 nan 8.270 nan 0.000 0.449 93 R N 1.345 121.918 120.500 0.122 0.000 2.590 93 R HA 0.021 4.361 4.340 -0.000 0.000 0.274 93 R C 0.287 176.463 176.300 -0.207 0.000 1.061 93 R CA 0.123 56.235 56.100 0.021 0.000 1.081 93 R CB 0.751 31.120 30.300 0.116 0.000 0.984 93 R HN 0.475 nan 8.270 nan 0.000 0.448 94 Q N 2.729 122.320 119.800 -0.349 0.000 2.267 94 Q HA 0.086 4.426 4.340 -0.000 0.000 0.255 94 Q C -0.830 175.099 176.000 -0.119 0.000 0.923 94 Q CA -0.115 55.425 55.803 -0.439 0.000 0.925 94 Q CB 0.823 29.293 28.738 -0.447 0.000 1.195 94 Q HN 0.574 nan 8.270 nan 0.000 0.417 95 E N 0.000 120.193 120.200 -0.011 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.413 56.400 0.021 0.000 0.976 95 E CB 0.000 29.703 29.700 0.005 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440