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 1vqm_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 -0.004 0.000 1.155 1 P CA 0.000 63.097 63.100 -0.004 0.000 0.800 1 P CB 0.000 31.697 31.700 -0.004 0.000 0.726 2 S N -0.992 114.705 115.700 -0.005 0.000 2.436 2 S HA 0.198 4.668 4.470 -0.000 0.000 0.228 2 S C 0.794 175.391 174.600 -0.005 0.000 1.014 2 S CA 1.057 59.254 58.200 -0.005 0.000 0.950 2 S CB -0.258 62.939 63.200 -0.006 0.000 0.784 2 S HN 0.743 nan 8.310 nan 0.000 0.504 3 S N 0.299 115.996 115.700 -0.006 0.000 2.661 3 S HA 0.640 5.110 4.470 -0.000 0.000 0.285 3 S C -0.563 174.035 174.600 -0.004 0.000 1.138 3 S CA -0.859 57.337 58.200 -0.005 0.000 0.855 3 S CB 1.401 64.596 63.200 -0.008 0.000 1.136 3 S HN 0.154 nan 8.310 nan 0.000 0.484 4 N N -0.375 118.324 118.700 -0.001 0.000 2.365 4 N HA 0.314 5.054 4.740 -0.000 0.000 0.257 4 N C 0.337 175.853 175.510 0.009 0.000 1.287 4 N CA 0.016 53.068 53.050 0.004 0.000 0.882 4 N CB 0.459 38.949 38.487 0.005 0.000 1.250 4 N HN 0.891 nan 8.380 nan 0.000 0.507 5 G N 0.447 109.246 108.800 -0.001 0.000 2.684 5 G HA2 0.148 4.108 3.960 -0.000 0.000 0.255 5 G HA3 0.148 4.108 3.960 -0.000 0.000 0.255 5 G C -1.320 173.572 174.900 -0.012 0.000 1.219 5 G CA -0.790 44.306 45.100 -0.006 0.000 0.901 5 G HN 0.095 nan 8.290 nan 0.000 0.548 6 P HA -0.036 nan 4.420 nan 0.000 0.217 6 P C 1.489 178.655 177.300 -0.223 0.000 1.150 6 P CA 0.841 63.850 63.100 -0.152 0.000 0.832 6 P CB 0.120 31.699 31.700 -0.202 0.000 0.787 7 L N -0.884 120.251 121.223 -0.147 0.000 2.645 7 L HA 0.110 4.450 4.340 -0.000 0.000 0.234 7 L C 1.064 177.883 176.870 -0.085 0.000 1.165 7 L CA -0.135 54.626 54.840 -0.131 0.000 0.944 7 L CB -0.724 41.271 42.059 -0.107 0.000 1.149 7 L HN 0.043 nan 8.230 nan 0.000 0.446 8 E N 1.878 122.039 120.200 -0.065 0.000 2.366 8 E HA 0.045 4.395 4.350 -0.000 0.000 0.266 8 E C 0.974 177.553 176.600 -0.036 0.000 1.015 8 E CA 0.792 57.169 56.400 -0.038 0.000 0.906 8 E CB 0.889 30.577 29.700 -0.020 0.000 0.979 8 E HN 0.400 nan 8.360 nan 0.000 0.443 9 G N 3.981 112.763 108.800 -0.030 0.000 2.198 9 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.260 9 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.260 9 G C 0.585 175.467 174.900 -0.031 0.000 1.025 9 G CA 0.888 45.973 45.100 -0.025 0.000 0.769 9 G HN 0.683 nan 8.290 nan 0.000 0.507 10 T N -2.811 111.716 114.554 -0.044 0.000 3.214 10 T HA 0.390 4.740 4.350 -0.000 0.000 0.264 10 T C 1.668 176.342 174.700 -0.042 0.000 1.012 10 T CA 0.602 62.672 62.100 -0.051 0.000 0.901 10 T CB 0.515 69.333 68.868 -0.083 0.000 1.070 10 T HN 0.430 nan 8.240 nan 0.000 0.561 11 R N 1.329 121.810 120.500 -0.031 0.000 2.115 11 R HA -0.119 4.221 4.340 -0.000 0.000 0.239 11 R C 2.387 178.674 176.300 -0.021 0.000 1.133 11 R CA 2.338 58.423 56.100 -0.025 0.000 0.935 11 R CB -1.116 29.172 30.300 -0.019 0.000 0.853 11 R HN 0.531 nan 8.270 nan 0.000 0.433 12 G N 1.465 110.255 108.800 -0.017 0.000 2.464 12 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.214 12 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.214 12 G C 1.293 176.187 174.900 -0.011 0.000 1.218 12 G CA 1.108 46.201 45.100 -0.011 0.000 0.794 12 G HN 0.544 nan 8.290 nan 0.000 0.542 13 K N 0.214 120.606 120.400 -0.012 0.000 2.362 13 K HA 0.052 4.371 4.320 -0.000 0.000 0.202 13 K C 1.642 178.229 176.600 -0.021 0.000 1.045 13 K CA 1.125 57.406 56.287 -0.009 0.000 0.936 13 K CB -0.249 32.248 32.500 -0.006 0.000 0.747 13 K HN 0.383 nan 8.250 nan 0.000 0.467 14 L N 0.354 121.557 121.223 -0.035 0.000 2.857 14 L HA 0.256 4.596 4.340 -0.000 0.000 0.249 14 L C 0.218 177.072 176.870 -0.027 0.000 1.172 14 L CA -0.425 54.388 54.840 -0.045 0.000 0.980 14 L CB 0.383 42.398 42.059 -0.073 0.000 1.299 14 L HN 0.125 nan 8.230 nan 0.000 0.535 15 K N 1.044 121.434 120.400 -0.017 0.000 2.164 15 K HA 0.291 4.611 4.320 -0.000 0.000 0.258 15 K C -0.343 176.256 176.600 -0.002 0.000 0.951 15 K CA -0.496 55.785 56.287 -0.010 0.000 0.844 15 K CB 1.490 33.984 32.500 -0.010 0.000 1.099 15 K HN 0.009 nan 8.250 nan 0.000 0.435 16 N N 2.183 120.883 118.700 0.001 0.000 2.530 16 N HA 0.062 4.802 4.740 -0.000 0.000 0.277 16 N C -0.997 174.516 175.510 0.005 0.000 1.168 16 N CA -0.426 52.628 53.050 0.006 0.000 0.979 16 N CB 0.773 39.264 38.487 0.008 0.000 1.141 16 N HN 0.250 nan 8.380 nan 0.000 0.459 17 K N 2.755 123.160 120.400 0.007 0.000 2.368 17 K HA 0.106 4.426 4.320 -0.000 0.000 0.282 17 K C -1.704 174.899 176.600 0.005 0.000 1.035 17 K CA -1.543 54.747 56.287 0.006 0.000 0.973 17 K CB 0.804 33.308 32.500 0.007 0.000 0.957 17 K HN 0.299 nan 8.250 nan 0.000 0.474 18 P HA -0.293 nan 4.420 nan 0.000 0.222 18 P C 0.333 177.636 177.300 0.004 0.000 1.157 18 P CA 1.742 64.844 63.100 0.003 0.000 0.905 18 P CB 0.191 31.892 31.700 0.002 0.000 0.792 19 R N -1.316 119.187 120.500 0.005 0.000 2.276 19 R HA -0.015 4.325 4.340 -0.000 0.000 0.203 19 R C 0.906 177.210 176.300 0.007 0.000 1.017 19 R CA 0.758 56.861 56.100 0.005 0.000 1.010 19 R CB -0.269 30.035 30.300 0.005 0.000 0.900 19 R HN 0.292 nan 8.270 nan 0.000 0.469 20 D N 0.488 120.893 120.400 0.008 0.000 2.342 20 D HA -0.023 4.617 4.640 -0.000 0.000 0.221 20 D C 0.254 176.559 176.300 0.009 0.000 1.101 20 D CA 0.024 54.030 54.000 0.010 0.000 0.837 20 D CB 0.308 41.116 40.800 0.013 0.000 0.938 20 D HN 0.052 nan 8.370 nan 0.000 0.508 21 R N 1.165 121.669 120.500 0.007 0.000 2.594 21 R HA 0.344 4.684 4.340 -0.000 0.000 0.272 21 R C 0.336 176.639 176.300 0.006 0.000 1.074 21 R CA 0.687 56.791 56.100 0.006 0.000 1.105 21 R CB 0.507 30.809 30.300 0.004 0.000 1.008 21 R HN 0.171 nan 8.270 nan 0.000 0.472 22 G N 1.577 110.381 108.800 0.006 0.000 2.663 22 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.686 22 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.686 22 G C -0.728 174.176 174.900 0.007 0.000 1.246 22 G CA -0.417 44.687 45.100 0.006 0.000 0.795 22 G HN 0.677 nan 8.290 nan 0.000 0.627 23 T N 1.941 116.499 114.554 0.006 0.000 2.777 23 T HA 0.309 4.659 4.350 -0.000 0.000 0.273 23 T C 1.182 175.885 174.700 0.005 0.000 1.016 23 T CA 1.096 63.199 62.100 0.006 0.000 1.156 23 T CB 0.227 69.097 68.868 0.005 0.000 1.019 23 T HN 0.987 nan 8.240 nan 0.000 0.503 24 S N 4.354 120.056 115.700 0.003 0.000 2.617 24 S HA 0.349 4.819 4.470 -0.000 0.000 0.269 24 S C -1.892 172.708 174.600 0.001 0.000 1.292 24 S CA -1.181 57.020 58.200 0.002 0.000 1.010 24 S CB 0.414 63.613 63.200 -0.003 0.000 0.944 24 S HN 0.513 nan 8.310 nan 0.000 0.536 25 P HA 0.176 nan 4.420 nan 0.000 0.265 25 P C -1.996 175.305 177.300 0.001 0.000 1.193 25 P CA -0.942 62.159 63.100 0.003 0.000 0.765 25 P CB -0.009 31.694 31.700 0.005 0.000 0.823 26 P HA -0.161 nan 4.420 nan 0.000 0.220 26 P C 1.559 178.861 177.300 0.002 0.000 1.148 26 P CA 0.841 63.942 63.100 0.002 0.000 0.803 26 P CB 0.145 31.846 31.700 0.002 0.000 0.782 27 Q N 1.125 120.925 119.800 0.000 0.000 2.029 27 Q HA -0.240 4.100 4.340 -0.000 0.000 0.209 27 Q C 2.224 178.223 176.000 -0.002 0.000 0.999 27 Q CA 2.198 57.999 55.803 -0.004 0.000 0.857 27 Q CB -0.520 28.214 28.738 -0.006 0.000 0.926 27 Q HN 0.239 nan 8.270 nan 0.000 0.415 28 R N -0.700 119.806 120.500 0.010 0.000 2.285 28 R HA 0.071 4.411 4.340 -0.000 0.000 0.213 28 R C 1.588 177.917 176.300 0.047 0.000 1.068 28 R CA 1.000 57.119 56.100 0.031 0.000 1.004 28 R CB -0.237 30.090 30.300 0.044 0.000 0.873 28 R HN 0.227 nan 8.270 nan 0.000 0.467 29 A N 0.951 123.786 122.820 0.026 0.000 2.178 29 A HA 0.161 4.481 4.320 -0.000 0.000 0.211 29 A C 1.702 179.323 177.584 0.061 0.000 1.157 29 A CA 0.246 52.303 52.037 0.034 0.000 0.780 29 A CB 0.440 19.444 19.000 0.006 0.000 0.828 29 A HN 0.175 nan 8.150 nan 0.000 0.476 30 V N -0.489 119.450 119.914 0.042 0.000 3.605 30 V HA 0.076 4.196 4.120 -0.000 0.000 0.284 30 V C 0.614 176.719 176.094 0.017 0.000 1.386 30 V CA 0.100 62.422 62.300 0.036 0.000 1.053 30 V CB -0.269 31.561 31.823 0.011 0.000 0.857 30 V HN 0.486 nan 8.190 nan 0.000 0.436 31 E N 2.256 122.444 120.200 -0.020 0.000 2.568 31 E HA -0.056 4.294 4.350 -0.000 0.000 0.262 31 E C -0.003 176.468 176.600 -0.215 0.000 0.961 31 E CA 0.647 56.936 56.400 -0.185 0.000 0.945 31 E CB 0.283 29.814 29.700 -0.283 0.000 0.924 31 E HN 0.343 nan 8.360 nan 0.000 0.467 32 E N 3.160 123.171 120.200 -0.315 0.000 2.179 32 E HA 0.334 4.684 4.350 -0.000 0.000 0.275 32 E C -0.762 175.578 176.600 -0.433 0.000 0.945 32 E CA -0.497 55.834 56.400 -0.116 0.000 0.792 32 E CB 0.864 30.555 29.700 -0.016 0.000 1.125 32 E HN 0.357 nan 8.360 nan 0.000 0.397 33 F N 0.851 120.845 119.950 0.074 0.000 2.546 33 F HA 0.306 4.833 4.527 -0.000 0.000 0.320 33 F C 0.565 176.401 175.800 0.060 0.000 1.076 33 F CA -0.906 57.026 58.000 -0.113 0.000 0.928 33 F CB 1.621 40.313 39.000 -0.514 0.000 1.189 33 F HN 0.120 nan 8.300 nan 0.000 0.465 34 D N 0.623 121.139 120.400 0.194 0.000 2.217 34 D HA 0.195 4.835 4.640 -0.000 0.000 0.248 34 D C -0.944 175.428 176.300 0.119 0.000 1.008 34 D CA -0.468 53.618 54.000 0.143 0.000 0.914 34 D CB 1.182 42.029 40.800 0.078 0.000 1.182 34 D HN 0.378 nan 8.370 nan 0.000 0.451 35 D N -0.304 120.157 120.400 0.102 0.000 2.506 35 D HA 0.316 4.956 4.640 -0.000 0.000 0.234 35 D C 1.555 177.876 176.300 0.035 0.000 1.143 35 D CA 1.132 55.173 54.000 0.068 0.000 0.871 35 D CB 0.519 41.351 40.800 0.053 0.000 1.190 35 D HN 0.647 nan 8.370 nan 0.000 0.459 36 G N 1.762 110.569 108.800 0.012 0.000 2.268 36 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.240 36 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.240 36 G C 0.291 175.179 174.900 -0.020 0.000 1.010 36 G CA -0.029 45.067 45.100 -0.006 0.000 0.618 36 G HN 0.556 nan 8.290 nan 0.000 0.516 37 E N 1.247 121.440 120.200 -0.011 0.000 2.398 37 E HA 0.312 4.662 4.350 -0.000 0.000 0.263 37 E C 0.080 176.622 176.600 -0.098 0.000 1.046 37 E CA 0.028 56.412 56.400 -0.026 0.000 0.908 37 E CB 0.464 30.188 29.700 0.040 0.000 0.963 37 E HN 0.062 nan 8.360 nan 0.000 0.431 38 K N 1.991 122.320 120.400 -0.117 0.000 2.227 38 K HA 0.266 4.586 4.320 -0.000 0.000 0.280 38 K C -0.485 175.942 176.600 -0.290 0.000 1.041 38 K CA -0.410 55.767 56.287 -0.184 0.000 0.905 38 K CB 1.194 33.596 32.500 -0.163 0.000 1.068 38 K HN 0.370 nan 8.250 nan 0.000 0.470 39 V N 0.040 119.741 119.914 -0.354 0.000 2.638 39 V HA 0.425 4.545 4.120 -0.000 0.000 0.306 39 V C -0.542 175.351 176.094 -0.335 0.000 1.052 39 V CA -1.054 60.979 62.300 -0.446 0.000 0.885 39 V CB 1.310 32.746 31.823 -0.644 0.000 0.999 39 V HN 0.750 nan 8.190 nan 0.000 0.424 40 H N 4.077 123.057 119.070 -0.150 0.000 2.610 40 H HA 0.618 5.174 4.556 -0.000 0.000 0.336 40 H C -0.765 174.502 175.328 -0.103 0.000 1.087 40 H CA -0.395 55.594 56.048 -0.098 0.000 1.405 40 H CB 1.530 31.270 29.762 -0.036 0.000 1.460 40 H HN 0.534 nan 8.280 nan 0.000 0.538 41 L N 3.656 124.886 121.223 0.012 0.000 2.275 41 L HA 0.343 4.683 4.340 -0.000 0.000 0.288 41 L C -0.217 176.786 176.870 0.221 0.000 1.046 41 L CA -0.246 54.562 54.840 -0.052 0.000 0.805 41 L CB 0.937 42.666 42.059 -0.551 0.000 1.193 41 L HN 0.537 nan 8.230 nan 0.000 0.426 42 K N 3.869 124.521 120.400 0.420 0.000 2.616 42 K HA 0.480 4.800 4.320 -0.000 0.000 0.255 42 K C -1.191 175.641 176.600 0.386 0.000 0.995 42 K CA -0.272 56.247 56.287 0.386 0.000 0.860 42 K CB 0.810 33.433 32.500 0.206 0.000 1.264 42 K HN 0.440 nan 8.250 nan 0.000 0.451 43 I N 2.650 123.350 120.570 0.216 0.000 2.648 43 I HA 0.050 4.220 4.170 -0.000 0.000 0.284 43 I C 0.234 176.481 176.117 0.216 0.000 1.153 43 I CA 0.124 61.464 61.300 0.065 0.000 1.426 43 I CB 0.588 38.373 38.000 -0.359 0.000 1.381 43 I HN 0.624 nan 8.210 nan 0.000 0.571 44 D N 8.738 129.392 120.400 0.423 0.000 2.396 44 D HA 0.210 4.850 4.640 -0.000 0.000 0.225 44 D C -1.710 174.674 176.300 0.139 0.000 1.121 44 D CA -2.245 51.865 54.000 0.182 0.000 0.853 44 D CB 1.666 42.502 40.800 0.060 0.000 1.043 44 D HN 0.156 nan 8.370 nan 0.000 0.500 45 P HA -0.164 nan 4.420 nan 0.000 0.218 45 P C 1.049 178.370 177.300 0.035 0.000 1.152 45 P CA 1.212 64.330 63.100 0.029 0.000 0.857 45 P CB 0.327 32.036 31.700 0.015 0.000 0.787 46 S N -1.645 114.079 115.700 0.039 0.000 2.522 46 S HA 0.008 4.478 4.470 -0.000 0.000 0.227 46 S C 0.819 175.444 174.600 0.041 0.000 0.986 46 S CA 0.432 58.650 58.200 0.029 0.000 0.929 46 S CB -0.301 62.910 63.200 0.019 0.000 0.769 46 S HN -0.057 nan 8.310 nan 0.000 0.529 47 V N 3.433 123.394 119.914 0.078 0.000 2.318 47 V HA 0.208 4.328 4.120 -0.000 0.000 0.271 47 V C -1.761 174.430 176.094 0.161 0.000 1.030 47 V CA -1.657 60.705 62.300 0.102 0.000 0.844 47 V CB 1.041 32.880 31.823 0.026 0.000 1.015 47 V HN 0.098 nan 8.190 nan 0.000 0.460 48 P HA -0.069 nan 4.420 nan 0.000 0.213 48 P C 0.433 177.765 177.300 0.053 0.000 1.170 48 P CA 1.169 64.297 63.100 0.047 0.000 0.898 48 P CB 0.220 31.937 31.700 0.028 0.000 0.787 49 N N -1.468 117.287 118.700 0.091 0.000 2.413 49 N HA 0.289 5.029 4.740 -0.000 0.000 0.266 49 N C 1.211 176.832 175.510 0.185 0.000 1.238 49 N CA 0.606 53.712 53.050 0.093 0.000 0.972 49 N CB -0.016 38.514 38.487 0.071 0.000 1.210 49 N HN 0.173 nan 8.380 nan 0.000 0.547 50 G N -0.027 108.852 108.800 0.131 0.000 2.155 50 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.257 50 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.257 50 G C 0.117 175.099 174.900 0.137 0.000 0.983 50 G CA 0.227 45.442 45.100 0.192 0.000 0.676 50 G HN 0.544 nan 8.290 nan 0.000 0.528 51 R N -0.698 119.725 120.500 -0.129 0.000 2.577 51 R HA 0.632 4.972 4.340 -0.000 0.000 0.269 51 R C 0.717 176.925 176.300 -0.154 0.000 1.084 51 R CA 0.139 55.962 56.100 -0.461 0.000 1.163 51 R CB 0.331 30.278 30.300 -0.587 0.000 1.100 51 R HN 0.411 nan 8.270 nan 0.000 0.547 52 F N -2.396 117.517 119.950 -0.061 0.000 2.585 52 F HA 0.348 4.875 4.527 -0.000 0.000 0.350 52 F C 0.407 176.264 175.800 0.094 0.000 1.074 52 F CA -1.401 56.658 58.000 0.098 0.000 1.032 52 F CB 0.232 39.346 39.000 0.190 0.000 1.330 52 F HN 0.289 nan 8.300 nan 0.000 0.495 53 H N 2.166 121.440 119.070 0.339 0.000 2.975 53 H HA 0.166 4.722 4.556 -0.000 0.000 0.303 53 H C -1.942 173.357 175.328 -0.047 0.000 1.023 53 H CA -1.634 54.419 56.048 0.009 0.000 1.473 53 H CB 1.398 31.061 29.762 -0.165 0.000 1.498 53 H HN 0.284 nan 8.280 nan 0.000 0.549 54 P HA -0.215 nan 4.420 nan 0.000 0.218 54 P C 1.530 178.847 177.300 0.028 0.000 1.147 54 P CA 1.476 64.473 63.100 -0.171 0.000 0.827 54 P CB -0.024 31.508 31.700 -0.280 0.000 0.778 55 R N -1.150 119.412 120.500 0.103 0.000 2.152 55 R HA -0.108 4.232 4.340 -0.000 0.000 0.232 55 R C 1.188 177.462 176.300 -0.043 0.000 1.117 55 R CA 1.185 57.260 56.100 -0.042 0.000 0.981 55 R CB -0.465 29.681 30.300 -0.256 0.000 0.870 55 R HN 0.139 nan 8.270 nan 0.000 0.451 56 F N 0.582 120.721 119.950 0.315 0.000 2.797 56 F HA 0.173 4.700 4.527 0.000 0.000 0.302 56 F C 0.269 176.202 175.800 0.221 0.000 1.130 56 F CA -0.773 57.350 58.000 0.205 0.000 1.387 56 F CB -0.469 38.603 39.000 0.120 0.000 1.107 56 F HN -0.158 nan 8.300 nan 0.000 0.577 57 D N 0.158 120.868 120.400 0.516 0.000 2.533 57 D HA 0.332 4.972 4.640 -0.000 0.000 0.236 57 D C 1.351 177.779 176.300 0.213 0.000 1.137 57 D CA 1.709 55.957 54.000 0.413 0.000 0.867 57 D CB 0.518 41.468 40.800 0.250 0.000 1.170 57 D HN 0.419 nan 8.370 nan 0.000 0.474 58 G N 2.152 111.045 108.800 0.155 0.000 2.176 58 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.232 58 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.232 58 G C 0.295 175.226 174.900 0.053 0.000 0.986 58 G CA -0.326 44.821 45.100 0.077 0.000 0.643 58 G HN 0.487 nan 8.290 nan 0.000 0.522 59 Q N 0.733 120.555 119.800 0.038 0.000 2.299 59 Q HA 0.529 4.869 4.340 -0.000 0.000 0.246 59 Q C -0.251 175.744 176.000 -0.010 0.000 0.935 59 Q CA 0.490 56.288 55.803 -0.008 0.000 0.887 59 Q CB 1.209 29.897 28.738 -0.083 0.000 1.223 59 Q HN 0.230 nan 8.270 nan 0.000 0.439 60 T N 1.808 116.364 114.554 0.004 0.000 2.893 60 T HA 0.523 4.873 4.350 -0.000 0.000 0.324 60 T C 0.127 174.775 174.700 -0.086 0.000 1.082 60 T CA -0.565 61.544 62.100 0.015 0.000 0.983 60 T CB 0.965 69.902 68.868 0.115 0.000 1.005 60 T HN 0.637 nan 8.240 nan 0.000 0.475 61 G N 1.544 110.252 108.800 -0.153 0.000 2.671 61 G HA2 0.669 4.629 3.960 -0.000 0.000 0.275 61 G HA3 0.669 4.629 3.960 -0.000 0.000 0.275 61 G C -0.791 174.011 174.900 -0.164 0.000 1.368 61 G CA -0.613 44.389 45.100 -0.163 0.000 1.044 61 G HN 0.503 nan 8.290 nan 0.000 0.543 62 T N 0.196 114.664 114.554 -0.143 0.000 2.840 62 T HA 0.402 4.752 4.350 -0.000 0.000 0.287 62 T C -0.199 174.439 174.700 -0.104 0.000 0.991 62 T CA -0.261 61.768 62.100 -0.119 0.000 0.964 62 T CB 1.656 70.475 68.868 -0.082 0.000 0.954 62 T HN 0.333 nan 8.240 nan 0.000 0.438 63 V N 4.039 123.889 119.914 -0.106 0.000 2.529 63 V HA 0.119 4.239 4.120 -0.000 0.000 0.292 63 V C 0.949 177.047 176.094 0.008 0.000 1.028 63 V CA 0.344 62.617 62.300 -0.045 0.000 1.074 63 V CB 0.517 32.318 31.823 -0.036 0.000 0.958 63 V HN 0.858 nan 8.190 nan 0.000 0.481 64 E N 3.185 123.401 120.200 0.027 0.000 2.660 64 E HA 0.391 4.741 4.350 -0.000 0.000 0.216 64 E C 0.614 177.241 176.600 0.045 0.000 0.986 64 E CA 0.598 57.012 56.400 0.024 0.000 1.037 64 E CB 1.317 31.017 29.700 -0.001 0.000 1.041 64 E HN 0.958 nan 8.360 nan 0.000 0.480 65 G N 1.451 110.303 108.800 0.087 0.000 2.357 65 G HA2 0.091 4.051 3.960 -0.000 0.000 0.289 65 G HA3 0.091 4.051 3.960 -0.000 0.000 0.289 65 G C -1.439 173.509 174.900 0.079 0.000 1.302 65 G CA -0.610 44.535 45.100 0.076 0.000 0.936 65 G HN 0.049 nan 8.290 nan 0.000 0.513 66 K N -1.334 119.067 120.400 0.003 0.000 2.495 66 K HA 0.801 5.121 4.320 -0.000 0.000 0.268 66 K C -0.994 175.571 176.600 -0.058 0.000 1.008 66 K CA -1.040 55.204 56.287 -0.072 0.000 0.882 66 K CB 2.428 34.772 32.500 -0.261 0.000 1.443 66 K HN 0.588 nan 8.250 nan 0.000 0.447 67 Q N 0.547 120.308 119.800 -0.065 0.000 2.394 67 Q HA 0.372 4.712 4.340 -0.000 0.000 0.261 67 Q C 0.021 175.991 176.000 -0.050 0.000 1.023 67 Q CA 0.398 56.179 55.803 -0.036 0.000 0.720 67 Q CB 1.294 30.028 28.738 -0.007 0.000 1.241 67 Q HN 0.967 nan 8.270 nan 0.000 0.483 68 G N 3.254 112.022 108.800 -0.052 0.000 2.561 68 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.289 68 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.289 68 G C 0.204 175.049 174.900 -0.091 0.000 1.169 68 G CA 0.350 45.420 45.100 -0.050 0.000 0.980 68 G HN 0.697 nan 8.290 nan 0.000 0.550 69 D N 1.858 122.212 120.400 -0.076 0.000 2.350 69 D HA 0.429 5.069 4.640 -0.000 0.000 0.213 69 D C 1.429 177.639 176.300 -0.151 0.000 1.031 69 D CA 0.935 54.869 54.000 -0.110 0.000 0.861 69 D CB 0.179 40.956 40.800 -0.039 0.000 0.926 69 D HN 0.777 nan 8.370 nan 0.000 0.520 70 A N 0.216 122.982 122.820 -0.091 0.000 2.286 70 A HA 0.450 4.770 4.320 -0.000 0.000 0.286 70 A C -0.746 176.766 177.584 -0.120 0.000 1.097 70 A CA -0.272 51.757 52.037 -0.013 0.000 0.821 70 A CB 0.424 19.462 19.000 0.062 0.000 1.076 70 A HN -0.027 nan 8.150 nan 0.000 0.490 71 Y N 0.185 120.526 120.300 0.069 0.000 2.457 71 Y HA 0.404 4.954 4.550 -0.000 0.000 0.333 71 Y C 0.524 176.431 175.900 0.011 0.000 1.119 71 Y CA -0.237 57.887 58.100 0.041 0.000 1.143 71 Y CB 1.716 40.192 38.460 0.028 0.000 1.230 71 Y HN 0.494 nan 8.280 nan 0.000 0.469 72 K N 2.511 123.006 120.400 0.157 0.000 2.281 72 K HA 0.510 4.830 4.320 -0.000 0.000 0.272 72 K C -1.382 175.240 176.600 0.037 0.000 1.048 72 K CA -0.502 55.825 56.287 0.067 0.000 0.898 72 K CB 1.297 33.819 32.500 0.037 0.000 1.128 72 K HN 0.317 nan 8.250 nan 0.000 0.460 73 V N 2.835 122.735 119.914 -0.025 0.000 2.459 73 V HA 0.162 4.282 4.120 -0.000 0.000 0.295 73 V C -0.445 175.572 176.094 -0.128 0.000 1.029 73 V CA -0.938 61.304 62.300 -0.096 0.000 0.874 73 V CB 1.797 33.521 31.823 -0.166 0.000 0.985 73 V HN 0.634 nan 8.190 nan 0.000 0.438 74 D N 4.463 124.791 120.400 -0.120 0.000 2.225 74 D HA 0.643 5.283 4.640 -0.000 0.000 0.248 74 D C -0.093 176.114 176.300 -0.156 0.000 1.096 74 D CA 0.120 54.045 54.000 -0.125 0.000 0.863 74 D CB 1.359 42.107 40.800 -0.087 0.000 1.156 74 D HN 0.606 nan 8.370 nan 0.000 0.450 75 I N -2.045 118.412 120.570 -0.187 0.000 3.264 75 I HA 0.685 4.855 4.170 -0.000 0.000 0.315 75 I C -1.204 174.820 176.117 -0.155 0.000 1.154 75 I CA -1.198 59.986 61.300 -0.193 0.000 0.962 75 I CB 2.132 39.956 38.000 -0.293 0.000 1.265 75 I HN -0.045 nan 8.210 nan 0.000 0.463 76 V N 2.221 122.065 119.914 -0.116 0.000 2.340 76 V HA 0.246 4.366 4.120 -0.000 0.000 0.277 76 V C -0.903 175.163 176.094 -0.047 0.000 1.017 76 V CA -0.173 62.083 62.300 -0.074 0.000 0.820 76 V CB 0.891 32.685 31.823 -0.047 0.000 1.028 76 V HN 0.726 nan 8.190 nan 0.000 0.436 77 D N 4.051 124.428 120.400 -0.037 0.000 2.359 77 D HA 0.459 5.099 4.640 -0.000 0.000 0.250 77 D C 1.162 177.486 176.300 0.040 0.000 1.264 77 D CA 1.786 55.813 54.000 0.045 0.000 0.911 77 D CB 0.958 41.832 40.800 0.124 0.000 1.056 77 D HN 0.745 nan 8.370 nan 0.000 0.499 78 G N 3.949 112.771 108.800 0.037 0.000 2.815 78 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.326 78 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.326 78 G C 0.961 175.867 174.900 0.010 0.000 1.191 78 G CA 0.504 45.618 45.100 0.025 0.000 0.965 78 G HN 0.905 nan 8.290 nan 0.000 0.564 79 G N 0.295 109.100 108.800 0.008 0.000 3.228 79 G HA2 0.491 4.451 3.960 -0.000 0.000 0.245 79 G HA3 0.491 4.451 3.960 -0.000 0.000 0.245 79 G C 0.429 175.325 174.900 -0.005 0.000 1.051 79 G CA 1.168 46.267 45.100 -0.000 0.000 0.809 79 G HN 0.742 nan 8.290 nan 0.000 0.531 80 K N 1.482 121.880 120.400 -0.003 0.000 2.159 80 K HA 0.385 4.705 4.320 -0.000 0.000 0.266 80 K C -0.419 176.163 176.600 -0.029 0.000 0.975 80 K CA -0.468 55.813 56.287 -0.010 0.000 0.865 80 K CB 1.020 33.521 32.500 0.001 0.000 1.087 80 K HN 0.047 nan 8.250 nan 0.000 0.446 81 E N 3.572 123.750 120.200 -0.036 0.000 2.289 81 E HA 0.136 4.486 4.350 -0.000 0.000 0.278 81 E C -0.842 175.716 176.600 -0.070 0.000 1.032 81 E CA -0.077 56.289 56.400 -0.056 0.000 0.854 81 E CB 1.270 30.942 29.700 -0.046 0.000 1.046 81 E HN 0.366 nan 8.360 nan 0.000 0.409 82 K N 1.486 121.816 120.400 -0.117 0.000 2.435 82 K HA 0.424 4.744 4.320 -0.000 0.000 0.251 82 K C -0.899 175.604 176.600 -0.161 0.000 0.954 82 K CA -0.767 55.437 56.287 -0.139 0.000 0.820 82 K CB 2.305 34.678 32.500 -0.211 0.000 1.292 82 K HN 0.272 nan 8.250 nan 0.000 0.436 83 T N 2.044 116.525 114.554 -0.121 0.000 2.779 83 T HA 0.482 4.832 4.350 -0.000 0.000 0.280 83 T C -0.242 174.397 174.700 -0.102 0.000 0.987 83 T CA -0.542 61.497 62.100 -0.101 0.000 0.966 83 T CB 0.421 69.260 68.868 -0.049 0.000 0.933 83 T HN 0.308 nan 8.240 nan 0.000 0.442 84 I N 4.073 124.570 120.570 -0.123 0.000 2.378 84 I HA 0.391 4.561 4.170 -0.000 0.000 0.291 84 I C -0.385 175.737 176.117 0.008 0.000 0.992 84 I CA -1.047 60.207 61.300 -0.076 0.000 1.154 84 I CB 1.562 39.445 38.000 -0.195 0.000 1.315 84 I HN 0.350 nan 8.210 nan 0.000 0.448 85 I N 7.212 127.827 120.570 0.076 0.000 2.312 85 I HA 0.370 4.540 4.170 -0.000 0.000 0.291 85 I C -0.121 176.096 176.117 0.168 0.000 1.031 85 I CA -0.248 61.114 61.300 0.103 0.000 1.293 85 I CB 1.163 39.218 38.000 0.091 0.000 1.403 85 I HN 0.231 nan 8.210 nan 0.000 0.484 86 V N 6.629 126.659 119.914 0.194 0.000 2.969 86 V HA 0.520 4.640 4.120 -0.000 0.000 0.304 86 V C -0.008 176.275 176.094 0.315 0.000 1.192 86 V CA -0.403 62.068 62.300 0.285 0.000 0.962 86 V CB 2.542 34.559 31.823 0.322 0.000 1.045 86 V HN 0.911 nan 8.190 nan 0.000 0.428 87 T N 3.600 118.364 114.554 0.350 0.000 2.882 87 T HA 0.597 4.947 4.350 -0.000 0.000 0.287 87 T C 1.451 176.348 174.700 0.327 0.000 1.014 87 T CA 0.209 62.504 62.100 0.324 0.000 1.049 87 T CB 1.548 70.563 68.868 0.246 0.000 1.001 87 T HN 1.584 nan 8.240 nan 0.000 0.525 88 A N 1.908 124.948 122.820 0.367 0.000 1.927 88 A HA -0.013 4.307 4.320 -0.000 0.000 0.220 88 A C 2.671 180.362 177.584 0.179 0.000 1.185 88 A CA 2.253 54.503 52.037 0.356 0.000 0.639 88 A CB -1.641 17.605 19.000 0.409 0.000 0.820 88 A HN 1.388 nan 8.150 nan 0.000 0.451 89 A N -1.363 121.472 122.820 0.025 0.000 2.042 89 A HA -0.223 4.097 4.320 -0.000 0.000 0.222 89 A C 1.713 179.137 177.584 -0.267 0.000 1.167 89 A CA 1.689 53.619 52.037 -0.179 0.000 0.649 89 A CB -0.790 17.994 19.000 -0.361 0.000 0.809 89 A HN 0.728 nan 8.150 nan 0.000 0.457 90 H N -1.718 117.452 119.070 0.168 0.000 2.520 90 H HA 0.445 5.001 4.556 -0.000 0.000 0.284 90 H C -0.190 175.257 175.328 0.198 0.000 1.037 90 H CA -0.052 56.120 56.048 0.206 0.000 1.168 90 H CB -0.052 29.881 29.762 0.285 0.000 1.497 90 H HN 0.327 nan 8.280 nan 0.000 0.547 91 L N 1.059 122.377 121.223 0.159 0.000 2.319 91 L HA 0.557 4.897 4.340 -0.000 0.000 0.267 91 L C 0.020 176.926 176.870 0.060 0.000 1.011 91 L CA -0.942 53.895 54.840 -0.005 0.000 0.818 91 L CB 1.922 43.792 42.059 -0.315 0.000 1.316 91 L HN -0.102 nan 8.230 nan 0.000 0.432 92 R N 1.518 122.018 120.500 -0.001 0.000 2.584 92 R HA 0.403 4.743 4.340 -0.000 0.000 0.276 92 R C -1.044 175.275 176.300 0.031 0.000 1.046 92 R CA -0.924 55.250 56.100 0.124 0.000 0.906 92 R CB 2.389 32.793 30.300 0.173 0.000 1.215 92 R HN 0.609 nan 8.270 nan 0.000 0.449 93 R N 1.372 121.974 120.500 0.170 0.000 2.679 93 R HA 0.002 4.342 4.340 -0.000 0.000 0.268 93 R C 0.366 176.611 176.300 -0.092 0.000 1.044 93 R CA 0.233 56.380 56.100 0.079 0.000 1.105 93 R CB 0.706 31.099 30.300 0.156 0.000 0.989 93 R HN 0.481 nan 8.270 nan 0.000 0.447 94 Q N 2.481 122.123 119.800 -0.263 0.000 2.259 94 Q HA 0.086 4.426 4.340 -0.000 0.000 0.249 94 Q C -0.737 175.230 176.000 -0.055 0.000 0.914 94 Q CA -0.231 55.366 55.803 -0.344 0.000 0.904 94 Q CB 0.905 29.349 28.738 -0.490 0.000 1.213 94 Q HN 0.556 nan 8.270 nan 0.000 0.428 95 E N 0.000 120.237 120.200 0.062 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.434 56.400 0.056 0.000 0.976 95 E CB 0.000 29.714 29.700 0.023 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440