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 1vq7_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 0.000 177.298 177.300 -0.003 0.000 1.155 1 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 1 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 2 S N -0.891 114.806 115.700 -0.004 0.000 2.461 2 S HA 0.214 4.684 4.470 -0.000 0.000 0.228 2 S C 0.801 175.398 174.600 -0.004 0.000 1.005 2 S CA 1.026 59.224 58.200 -0.004 0.000 0.942 2 S CB -0.263 62.934 63.200 -0.005 0.000 0.776 2 S HN 0.777 nan 8.310 nan 0.000 0.514 3 S N 0.350 116.047 115.700 -0.005 0.000 2.697 3 S HA 0.658 5.128 4.470 -0.000 0.000 0.289 3 S C -0.652 173.947 174.600 -0.002 0.000 1.149 3 S CA -0.856 57.341 58.200 -0.004 0.000 0.850 3 S CB 1.395 64.591 63.200 -0.007 0.000 1.151 3 S HN 0.157 nan 8.310 nan 0.000 0.491 4 N N -0.475 118.225 118.700 0.000 0.000 2.536 4 N HA 0.324 5.064 4.740 -0.000 0.000 0.286 4 N C 0.141 175.659 175.510 0.013 0.000 1.577 4 N CA 0.021 53.075 53.050 0.007 0.000 0.883 4 N CB 0.561 39.053 38.487 0.008 0.000 1.390 4 N HN 0.899 nan 8.380 nan 0.000 0.491 5 G N 0.347 109.147 108.800 0.001 0.000 2.621 5 G HA2 0.234 4.194 3.960 -0.000 0.000 0.271 5 G HA3 0.234 4.194 3.960 -0.000 0.000 0.271 5 G C -1.335 173.555 174.900 -0.018 0.000 1.236 5 G CA -0.896 44.201 45.100 -0.006 0.000 0.958 5 G HN 0.073 nan 8.290 nan 0.000 0.512 6 P HA -0.052 nan 4.420 nan 0.000 0.215 6 P C 1.591 178.746 177.300 -0.242 0.000 1.157 6 P CA 0.875 63.845 63.100 -0.216 0.000 0.868 6 P CB 0.091 31.630 31.700 -0.268 0.000 0.788 7 L N -0.747 120.382 121.223 -0.156 0.000 2.645 7 L HA 0.065 4.405 4.340 -0.000 0.000 0.235 7 L C 1.145 177.967 176.870 -0.079 0.000 1.150 7 L CA -0.047 54.717 54.840 -0.127 0.000 0.911 7 L CB -0.870 41.128 42.059 -0.102 0.000 1.077 7 L HN 0.061 nan 8.230 nan 0.000 0.438 8 E N 1.857 122.021 120.200 -0.061 0.000 2.351 8 E HA 0.039 4.389 4.350 -0.000 0.000 0.266 8 E C 0.996 177.578 176.600 -0.030 0.000 1.031 8 E CA 0.812 57.192 56.400 -0.034 0.000 0.911 8 E CB 0.768 30.458 29.700 -0.016 0.000 0.986 8 E HN 0.393 nan 8.360 nan 0.000 0.446 9 G N 3.915 112.699 108.800 -0.026 0.000 2.160 9 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.251 9 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.251 9 G C 0.628 175.513 174.900 -0.026 0.000 1.008 9 G CA 0.851 45.938 45.100 -0.021 0.000 0.724 9 G HN 0.685 nan 8.290 nan 0.000 0.514 10 T N -2.580 111.951 114.554 -0.038 0.000 3.186 10 T HA 0.356 4.706 4.350 -0.000 0.000 0.257 10 T C 1.719 176.397 174.700 -0.037 0.000 1.029 10 T CA 0.657 62.731 62.100 -0.044 0.000 0.916 10 T CB 0.419 69.244 68.868 -0.073 0.000 1.041 10 T HN 0.392 nan 8.240 nan 0.000 0.562 11 R N 1.313 121.796 120.500 -0.028 0.000 2.096 11 R HA -0.097 4.243 4.340 -0.000 0.000 0.240 11 R C 2.297 178.586 176.300 -0.019 0.000 1.139 11 R CA 2.186 58.272 56.100 -0.023 0.000 0.952 11 R CB -1.029 29.261 30.300 -0.018 0.000 0.854 11 R HN 0.545 nan 8.270 nan 0.000 0.436 12 G N 1.261 110.052 108.800 -0.015 0.000 2.408 12 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.213 12 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.213 12 G C 1.347 176.242 174.900 -0.009 0.000 1.177 12 G CA 0.695 45.789 45.100 -0.010 0.000 0.802 12 G HN 0.501 nan 8.290 nan 0.000 0.533 13 K N 0.155 120.549 120.400 -0.010 0.000 2.362 13 K HA 0.179 4.499 4.320 -0.000 0.000 0.200 13 K C 1.452 178.042 176.600 -0.017 0.000 1.046 13 K CA 0.762 57.045 56.287 -0.006 0.000 0.952 13 K CB -0.162 32.337 32.500 -0.000 0.000 0.753 13 K HN 0.322 nan 8.250 nan 0.000 0.466 14 L N 0.745 121.950 121.223 -0.031 0.000 2.910 14 L HA 0.286 4.626 4.340 -0.000 0.000 0.252 14 L C 0.025 176.879 176.870 -0.026 0.000 1.195 14 L CA -0.378 54.437 54.840 -0.042 0.000 1.003 14 L CB 0.329 42.346 42.059 -0.070 0.000 1.328 14 L HN 0.143 nan 8.230 nan 0.000 0.540 15 K N 0.699 121.090 120.400 -0.015 0.000 2.318 15 K HA 0.371 4.691 4.320 -0.000 0.000 0.249 15 K C -0.628 175.972 176.600 -0.001 0.000 0.942 15 K CA -0.590 55.692 56.287 -0.009 0.000 0.808 15 K CB 2.068 34.562 32.500 -0.010 0.000 1.189 15 K HN -0.003 nan 8.250 nan 0.000 0.428 16 N N 1.678 120.379 118.700 0.002 0.000 2.508 16 N HA 0.152 4.892 4.740 -0.000 0.000 0.285 16 N C -1.125 174.388 175.510 0.004 0.000 1.144 16 N CA -0.674 52.379 53.050 0.006 0.000 0.978 16 N CB 1.003 39.495 38.487 0.007 0.000 1.180 16 N HN 0.243 nan 8.380 nan 0.000 0.484 17 K N 1.980 122.383 120.400 0.006 0.000 2.326 17 K HA 0.117 4.436 4.320 -0.000 0.000 0.275 17 K C -1.664 174.938 176.600 0.004 0.000 1.018 17 K CA -1.542 54.748 56.287 0.005 0.000 0.962 17 K CB 0.576 33.080 32.500 0.006 0.000 0.953 17 K HN 0.284 nan 8.250 nan 0.000 0.475 18 P HA -0.254 nan 4.420 nan 0.000 0.220 18 P C 0.579 177.881 177.300 0.003 0.000 1.155 18 P CA 1.602 64.704 63.100 0.002 0.000 0.880 18 P CB 0.217 31.918 31.700 0.002 0.000 0.790 19 R N -0.772 119.730 120.500 0.004 0.000 2.092 19 R HA -0.084 4.256 4.340 -0.000 0.000 0.231 19 R C 1.317 177.621 176.300 0.006 0.000 1.119 19 R CA 1.327 57.430 56.100 0.005 0.000 0.970 19 R CB -0.538 29.765 30.300 0.005 0.000 0.864 19 R HN 0.287 nan 8.270 nan 0.000 0.440 20 D N 0.450 120.854 120.400 0.007 0.000 2.363 20 D HA -0.077 4.563 4.640 -0.000 0.000 0.226 20 D C 0.655 176.960 176.300 0.008 0.000 1.020 20 D CA 0.210 54.215 54.000 0.009 0.000 0.892 20 D CB -0.038 40.769 40.800 0.011 0.000 0.900 20 D HN 0.084 nan 8.370 nan 0.000 0.531 21 R N 1.164 121.667 120.500 0.006 0.000 2.811 21 R HA 0.240 4.580 4.340 -0.000 0.000 0.265 21 R C 0.558 176.862 176.300 0.005 0.000 1.026 21 R CA 1.095 57.199 56.100 0.005 0.000 1.142 21 R CB 0.162 30.464 30.300 0.003 0.000 1.027 21 R HN 0.206 nan 8.270 nan 0.000 0.465 22 G N 1.250 110.053 108.800 0.005 0.000 2.712 22 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.686 22 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.686 22 G C -0.623 174.280 174.900 0.005 0.000 1.321 22 G CA -0.344 44.759 45.100 0.004 0.000 0.813 22 G HN 0.697 nan 8.290 nan 0.000 0.599 23 T N 1.918 116.475 114.554 0.005 0.000 2.830 23 T HA 0.320 4.670 4.350 -0.000 0.000 0.282 23 T C 1.174 175.876 174.700 0.003 0.000 1.024 23 T CA 1.090 63.192 62.100 0.004 0.000 1.144 23 T CB 0.222 69.092 68.868 0.003 0.000 1.035 23 T HN 0.984 nan 8.240 nan 0.000 0.507 24 S N 4.304 120.004 115.700 0.001 0.000 2.610 24 S HA 0.373 4.843 4.470 -0.000 0.000 0.273 24 S C -1.960 172.639 174.600 -0.002 0.000 1.274 24 S CA -1.192 57.007 58.200 -0.001 0.000 1.023 24 S CB 0.546 63.741 63.200 -0.008 0.000 0.962 24 S HN 0.508 nan 8.310 nan 0.000 0.523 25 P HA 0.192 nan 4.420 nan 0.000 0.268 25 P C -1.995 175.304 177.300 -0.001 0.000 1.204 25 P CA -0.987 62.113 63.100 0.001 0.000 0.768 25 P CB -0.005 31.697 31.700 0.003 0.000 0.842 26 P HA -0.153 nan 4.420 nan 0.000 0.221 26 P C 1.544 178.844 177.300 0.001 0.000 1.150 26 P CA 0.760 63.860 63.100 0.000 0.000 0.800 26 P CB 0.133 31.833 31.700 0.001 0.000 0.787 27 Q N 1.382 121.182 119.800 -0.001 0.000 2.047 27 Q HA -0.257 4.082 4.340 -0.000 0.000 0.211 27 Q C 2.267 178.266 176.000 -0.002 0.000 1.005 27 Q CA 2.446 58.247 55.803 -0.004 0.000 0.866 27 Q CB -0.554 28.182 28.738 -0.004 0.000 0.938 27 Q HN 0.246 nan 8.270 nan 0.000 0.414 28 R N -0.680 119.825 120.500 0.009 0.000 2.235 28 R HA 0.082 4.422 4.340 -0.000 0.000 0.213 28 R C 1.748 178.075 176.300 0.045 0.000 1.059 28 R CA 1.026 57.143 56.100 0.028 0.000 0.997 28 R CB -0.349 29.976 30.300 0.042 0.000 0.884 28 R HN 0.245 nan 8.270 nan 0.000 0.462 29 A N 1.124 123.959 122.820 0.024 0.000 2.206 29 A HA 0.114 4.434 4.320 -0.000 0.000 0.211 29 A C 1.655 179.274 177.584 0.059 0.000 1.158 29 A CA 0.573 52.629 52.037 0.031 0.000 0.761 29 A CB 0.296 19.299 19.000 0.005 0.000 0.801 29 A HN 0.195 nan 8.150 nan 0.000 0.473 30 V N -0.826 119.112 119.914 0.039 0.000 3.477 30 V HA 0.102 4.222 4.120 -0.000 0.000 0.297 30 V C 0.491 176.588 176.094 0.006 0.000 1.433 30 V CA -0.043 62.277 62.300 0.033 0.000 1.052 30 V CB -0.327 31.502 31.823 0.009 0.000 0.895 30 V HN 0.435 nan 8.190 nan 0.000 0.438 31 E N 2.332 122.511 120.200 -0.035 0.000 2.534 31 E HA -0.016 4.334 4.350 -0.000 0.000 0.264 31 E C -0.029 176.399 176.600 -0.286 0.000 0.981 31 E CA 0.655 56.924 56.400 -0.217 0.000 0.948 31 E CB 0.316 29.827 29.700 -0.314 0.000 0.934 31 E HN 0.342 nan 8.360 nan 0.000 0.459 32 E N 3.038 123.009 120.200 -0.382 0.000 2.171 32 E HA 0.318 4.668 4.350 -0.000 0.000 0.271 32 E C -0.789 175.517 176.600 -0.490 0.000 0.916 32 E CA -0.484 55.804 56.400 -0.187 0.000 0.774 32 E CB 0.815 30.489 29.700 -0.043 0.000 1.128 32 E HN 0.343 nan 8.360 nan 0.000 0.403 33 F N 0.875 120.850 119.950 0.042 0.000 2.538 33 F HA 0.329 4.856 4.527 -0.000 0.000 0.325 33 F C 0.675 176.493 175.800 0.031 0.000 1.066 33 F CA -0.857 57.061 58.000 -0.138 0.000 0.946 33 F CB 1.563 40.245 39.000 -0.531 0.000 1.199 33 F HN 0.105 nan 8.300 nan 0.000 0.473 34 D N 0.773 121.278 120.400 0.175 0.000 2.198 34 D HA 0.180 4.820 4.640 -0.000 0.000 0.247 34 D C -0.899 175.463 176.300 0.104 0.000 1.010 34 D CA -0.469 53.608 54.000 0.129 0.000 0.880 34 D CB 1.394 42.236 40.800 0.071 0.000 1.209 34 D HN 0.385 nan 8.370 nan 0.000 0.451 35 D N -0.090 120.366 120.400 0.093 0.000 2.548 35 D HA 0.251 4.891 4.640 -0.000 0.000 0.231 35 D C 1.589 177.906 176.300 0.029 0.000 1.142 35 D CA 1.128 55.164 54.000 0.060 0.000 0.866 35 D CB 0.518 41.347 40.800 0.049 0.000 1.190 35 D HN 0.688 nan 8.370 nan 0.000 0.469 36 G N 1.575 110.378 108.800 0.006 0.000 2.284 36 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.247 36 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.247 36 G C 0.303 175.188 174.900 -0.024 0.000 1.012 36 G CA 0.095 45.189 45.100 -0.010 0.000 0.618 36 G HN 0.566 nan 8.290 nan 0.000 0.521 37 E N 1.348 121.538 120.200 -0.016 0.000 2.392 37 E HA 0.264 4.614 4.350 -0.000 0.000 0.264 37 E C 0.107 176.647 176.600 -0.099 0.000 1.024 37 E CA 0.058 56.440 56.400 -0.030 0.000 0.903 37 E CB 0.450 30.169 29.700 0.033 0.000 0.963 37 E HN 0.103 nan 8.360 nan 0.000 0.432 38 K N 2.405 122.736 120.400 -0.115 0.000 2.276 38 K HA 0.239 4.559 4.320 -0.000 0.000 0.285 38 K C -0.354 176.082 176.600 -0.274 0.000 1.062 38 K CA -0.343 55.840 56.287 -0.174 0.000 0.918 38 K CB 1.074 33.484 32.500 -0.149 0.000 1.055 38 K HN 0.337 nan 8.250 nan 0.000 0.477 39 V N 0.016 119.730 119.914 -0.333 0.000 2.735 39 V HA 0.454 4.574 4.120 -0.000 0.000 0.310 39 V C -0.413 175.499 176.094 -0.303 0.000 1.061 39 V CA -1.089 60.960 62.300 -0.419 0.000 0.913 39 V CB 1.454 32.901 31.823 -0.626 0.000 1.005 39 V HN 0.740 nan 8.190 nan 0.000 0.428 40 H N 2.997 121.982 119.070 -0.141 0.000 2.525 40 H HA 0.665 5.221 4.556 -0.000 0.000 0.339 40 H C -0.916 174.362 175.328 -0.083 0.000 1.109 40 H CA -0.546 55.450 56.048 -0.087 0.000 1.352 40 H CB 1.705 31.450 29.762 -0.028 0.000 1.461 40 H HN 0.499 nan 8.280 nan 0.000 0.533 41 L N 3.206 124.462 121.223 0.055 0.000 2.295 41 L HA 0.383 4.723 4.340 -0.000 0.000 0.285 41 L C -0.406 176.614 176.870 0.250 0.000 1.035 41 L CA -0.340 54.509 54.840 0.015 0.000 0.806 41 L CB 1.134 42.937 42.059 -0.427 0.000 1.214 41 L HN 0.543 nan 8.230 nan 0.000 0.426 42 K N 3.632 124.306 120.400 0.457 0.000 2.606 42 K HA 0.463 4.782 4.320 -0.000 0.000 0.259 42 K C -1.423 175.402 176.600 0.375 0.000 1.001 42 K CA -0.257 56.259 56.287 0.382 0.000 0.881 42 K CB 0.769 33.393 32.500 0.206 0.000 1.288 42 K HN 0.442 nan 8.250 nan 0.000 0.452 43 I N 2.737 123.417 120.570 0.184 0.000 2.588 43 I HA 0.099 4.269 4.170 -0.000 0.000 0.283 43 I C 0.231 176.475 176.117 0.212 0.000 1.119 43 I CA -0.099 61.219 61.300 0.031 0.000 1.419 43 I CB 0.681 38.453 38.000 -0.380 0.000 1.394 43 I HN 0.607 nan 8.210 nan 0.000 0.562 44 D N 8.789 129.458 120.400 0.449 0.000 2.347 44 D HA 0.193 4.833 4.640 -0.000 0.000 0.235 44 D C -1.735 174.647 176.300 0.137 0.000 1.149 44 D CA -2.188 51.920 54.000 0.179 0.000 0.850 44 D CB 1.729 42.551 40.800 0.036 0.000 1.061 44 D HN 0.175 nan 8.370 nan 0.000 0.487 45 P HA -0.126 nan 4.420 nan 0.000 0.217 45 P C 0.952 178.271 177.300 0.032 0.000 1.148 45 P CA 1.060 64.177 63.100 0.028 0.000 0.834 45 P CB 0.364 32.072 31.700 0.013 0.000 0.783 46 S N -1.685 114.037 115.700 0.036 0.000 2.496 46 S HA 0.034 4.504 4.470 -0.000 0.000 0.224 46 S C 0.819 175.441 174.600 0.036 0.000 0.996 46 S CA 0.322 58.538 58.200 0.026 0.000 0.927 46 S CB -0.131 63.078 63.200 0.016 0.000 0.774 46 S HN -0.067 nan 8.310 nan 0.000 0.524 47 V N 3.780 123.735 119.914 0.068 0.000 2.288 47 V HA 0.208 4.328 4.120 -0.000 0.000 0.266 47 V C -1.787 174.403 176.094 0.160 0.000 1.048 47 V CA -1.623 60.728 62.300 0.085 0.000 0.842 47 V CB 0.942 32.758 31.823 -0.012 0.000 1.064 47 V HN 0.118 nan 8.190 nan 0.000 0.472 48 P HA -0.093 nan 4.420 nan 0.000 0.214 48 P C 0.448 177.783 177.300 0.057 0.000 1.163 48 P CA 1.164 64.292 63.100 0.047 0.000 0.883 48 P CB 0.158 31.873 31.700 0.025 0.000 0.788 49 N N -1.014 117.741 118.700 0.092 0.000 2.424 49 N HA 0.249 4.989 4.740 -0.000 0.000 0.257 49 N C 1.308 176.932 175.510 0.189 0.000 1.250 49 N CA 0.841 53.949 53.050 0.097 0.000 0.946 49 N CB -0.305 38.227 38.487 0.076 0.000 1.175 49 N HN 0.191 nan 8.380 nan 0.000 0.477 50 G N -0.062 108.821 108.800 0.137 0.000 2.153 50 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.252 50 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.252 50 G C 0.278 175.263 174.900 0.142 0.000 0.994 50 G CA 0.264 45.482 45.100 0.197 0.000 0.698 50 G HN 0.567 nan 8.290 nan 0.000 0.521 51 R N -0.929 119.503 120.500 -0.114 0.000 2.574 51 R HA 0.696 5.036 4.340 -0.000 0.000 0.266 51 R C 0.557 176.777 176.300 -0.134 0.000 1.157 51 R CA 0.345 56.174 56.100 -0.451 0.000 1.187 51 R CB 0.259 30.225 30.300 -0.556 0.000 1.179 51 R HN 0.509 nan 8.270 nan 0.000 0.600 52 F N -3.071 116.841 119.950 -0.065 0.000 2.675 52 F HA 0.331 4.858 4.527 -0.000 0.000 0.324 52 F C -0.071 175.792 175.800 0.105 0.000 1.106 52 F CA -1.466 56.591 58.000 0.095 0.000 0.970 52 F CB 0.384 39.493 39.000 0.182 0.000 1.385 52 F HN 0.273 nan 8.300 nan 0.000 0.489 53 H N 2.539 121.849 119.070 0.401 0.000 3.046 53 H HA 0.167 4.723 4.556 -0.000 0.000 0.303 53 H C -1.940 173.403 175.328 0.025 0.000 1.002 53 H CA -1.484 54.611 56.048 0.078 0.000 1.460 53 H CB 1.423 31.132 29.762 -0.087 0.000 1.493 53 H HN 0.319 nan 8.280 nan 0.000 0.559 54 P HA -0.192 nan 4.420 nan 0.000 0.219 54 P C 1.378 178.729 177.300 0.084 0.000 1.145 54 P CA 1.396 64.470 63.100 -0.044 0.000 0.813 54 P CB 0.112 31.702 31.700 -0.183 0.000 0.771 55 R N -1.875 118.680 120.500 0.091 0.000 2.152 55 R HA -0.080 4.260 4.340 -0.000 0.000 0.232 55 R C 1.482 177.726 176.300 -0.092 0.000 1.117 55 R CA 1.109 57.128 56.100 -0.135 0.000 0.981 55 R CB -0.592 29.429 30.300 -0.465 0.000 0.870 55 R HN 0.282 nan 8.270 nan 0.000 0.451 56 F N 0.795 120.896 119.950 0.250 0.000 2.780 56 F HA 0.084 4.611 4.527 0.000 0.000 0.299 56 F C 0.508 176.385 175.800 0.127 0.000 1.146 56 F CA -0.793 57.275 58.000 0.113 0.000 1.428 56 F CB -0.555 38.430 39.000 -0.025 0.000 1.115 56 F HN -0.215 nan 8.300 nan 0.000 0.583 57 D N 0.189 120.861 120.400 0.454 0.000 2.531 57 D HA 0.332 4.972 4.640 -0.000 0.000 0.239 57 D C 1.340 177.753 176.300 0.187 0.000 1.144 57 D CA 1.621 55.847 54.000 0.377 0.000 0.869 57 D CB 0.503 41.455 40.800 0.252 0.000 1.160 57 D HN 0.413 nan 8.370 nan 0.000 0.484 58 G N 2.313 111.193 108.800 0.133 0.000 2.176 58 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.232 58 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.232 58 G C 0.349 175.271 174.900 0.037 0.000 0.986 58 G CA -0.342 44.792 45.100 0.057 0.000 0.643 58 G HN 0.493 nan 8.290 nan 0.000 0.522 59 Q N 0.665 120.486 119.800 0.035 0.000 2.306 59 Q HA 0.531 4.871 4.340 -0.000 0.000 0.241 59 Q C -0.303 175.702 176.000 0.008 0.000 0.948 59 Q CA 0.492 56.295 55.803 -0.000 0.000 0.886 59 Q CB 1.183 29.886 28.738 -0.060 0.000 1.227 59 Q HN 0.218 nan 8.270 nan 0.000 0.457 60 T N 1.711 116.279 114.554 0.023 0.000 2.963 60 T HA 0.476 4.826 4.350 -0.000 0.000 0.343 60 T C 0.130 174.792 174.700 -0.063 0.000 1.146 60 T CA -0.565 61.568 62.100 0.055 0.000 1.016 60 T CB 0.866 69.824 68.868 0.150 0.000 1.046 60 T HN 0.632 nan 8.240 nan 0.000 0.496 61 G N 1.448 110.169 108.800 -0.132 0.000 2.537 61 G HA2 0.594 4.554 3.960 -0.000 0.000 0.297 61 G HA3 0.594 4.554 3.960 -0.000 0.000 0.297 61 G C -0.657 174.149 174.900 -0.156 0.000 1.310 61 G CA -0.552 44.455 45.100 -0.155 0.000 1.027 61 G HN 0.485 nan 8.290 nan 0.000 0.505 62 T N 0.402 114.873 114.554 -0.138 0.000 2.815 62 T HA 0.371 4.721 4.350 -0.000 0.000 0.289 62 T C 0.072 174.707 174.700 -0.108 0.000 1.000 62 T CA -0.253 61.777 62.100 -0.117 0.000 0.958 62 T CB 1.438 70.258 68.868 -0.081 0.000 0.944 62 T HN 0.333 nan 8.240 nan 0.000 0.442 63 V N 4.333 124.174 119.914 -0.122 0.000 2.617 63 V HA 0.100 4.220 4.120 -0.000 0.000 0.304 63 V C 0.473 176.564 176.094 -0.006 0.000 1.040 63 V CA 0.441 62.696 62.300 -0.075 0.000 1.149 63 V CB 0.275 32.043 31.823 -0.091 0.000 0.914 63 V HN 0.777 nan 8.190 nan 0.000 0.487 64 E N 4.149 124.365 120.200 0.026 0.000 2.914 64 E HA 0.459 4.809 4.350 -0.000 0.000 0.246 64 E C 0.392 177.027 176.600 0.057 0.000 1.146 64 E CA 0.469 56.888 56.400 0.031 0.000 0.803 64 E CB 1.235 30.936 29.700 0.001 0.000 1.409 64 E HN 1.016 nan 8.360 nan 0.000 0.392 65 G N 2.728 111.582 108.800 0.090 0.000 2.796 65 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.226 65 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.226 65 G C -0.327 174.631 174.900 0.097 0.000 1.381 65 G CA 0.074 45.223 45.100 0.082 0.000 0.867 65 G HN 0.456 nan 8.290 nan 0.000 0.552 66 K N -1.584 118.831 120.400 0.025 0.000 2.469 66 K HA 0.807 5.127 4.320 -0.000 0.000 0.268 66 K C -0.749 175.825 176.600 -0.042 0.000 1.027 66 K CA -1.036 55.227 56.287 -0.040 0.000 0.893 66 K CB 1.878 34.246 32.500 -0.219 0.000 1.460 66 K HN 0.753 nan 8.250 nan 0.000 0.449 67 Q N 0.300 120.066 119.800 -0.056 0.000 2.337 67 Q HA 0.397 4.737 4.340 -0.000 0.000 0.260 67 Q C -0.145 175.828 176.000 -0.045 0.000 0.982 67 Q CA 0.315 56.099 55.803 -0.032 0.000 0.734 67 Q CB 1.416 30.151 28.738 -0.005 0.000 1.272 67 Q HN 0.981 nan 8.270 nan 0.000 0.461 68 G N 3.271 112.043 108.800 -0.046 0.000 2.547 68 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.271 68 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.271 68 G C 0.147 174.997 174.900 -0.082 0.000 1.209 68 G CA 0.266 45.339 45.100 -0.044 0.000 0.959 68 G HN 0.706 nan 8.290 nan 0.000 0.563 69 D N 1.482 121.840 120.400 -0.070 0.000 2.323 69 D HA 0.366 5.006 4.640 -0.000 0.000 0.209 69 D C 1.631 177.834 176.300 -0.161 0.000 0.973 69 D CA 1.093 55.029 54.000 -0.106 0.000 0.874 69 D CB -0.157 40.618 40.800 -0.042 0.000 0.930 69 D HN 0.835 nan 8.370 nan 0.000 0.521 70 A N 0.133 122.900 122.820 -0.088 0.000 2.332 70 A HA 0.362 4.682 4.320 -0.000 0.000 0.258 70 A C -0.492 177.009 177.584 -0.138 0.000 1.087 70 A CA -0.200 51.820 52.037 -0.028 0.000 0.802 70 A CB 0.268 19.303 19.000 0.058 0.000 1.042 70 A HN -0.024 nan 8.150 nan 0.000 0.489 71 Y N 0.017 120.363 120.300 0.077 0.000 2.458 71 Y HA 0.437 4.987 4.550 -0.000 0.000 0.322 71 Y C 0.640 176.552 175.900 0.019 0.000 1.259 71 Y CA -0.129 58.002 58.100 0.051 0.000 1.302 71 Y CB 1.407 39.893 38.460 0.044 0.000 1.314 71 Y HN 0.482 nan 8.280 nan 0.000 0.509 72 K N 1.712 122.219 120.400 0.177 0.000 2.425 72 K HA 0.516 4.836 4.320 -0.000 0.000 0.259 72 K C -1.635 174.987 176.600 0.036 0.000 0.978 72 K CA -0.517 55.813 56.287 0.073 0.000 0.883 72 K CB 1.602 34.127 32.500 0.042 0.000 1.110 72 K HN 0.302 nan 8.250 nan 0.000 0.436 73 V N 2.872 122.769 119.914 -0.028 0.000 2.459 73 V HA 0.198 4.318 4.120 -0.000 0.000 0.295 73 V C -0.349 175.666 176.094 -0.132 0.000 1.029 73 V CA -0.936 61.305 62.300 -0.099 0.000 0.874 73 V CB 1.731 33.455 31.823 -0.165 0.000 0.985 73 V HN 0.631 nan 8.190 nan 0.000 0.438 74 D N 4.997 125.325 120.400 -0.121 0.000 2.232 74 D HA 0.613 5.253 4.640 -0.000 0.000 0.242 74 D C -0.053 176.157 176.300 -0.150 0.000 1.093 74 D CA 0.117 54.041 54.000 -0.126 0.000 0.845 74 D CB 2.043 42.792 40.800 -0.086 0.000 1.124 74 D HN 0.602 nan 8.370 nan 0.000 0.467 75 I N -2.236 118.224 120.570 -0.184 0.000 3.322 75 I HA 0.684 4.854 4.170 -0.000 0.000 0.313 75 I C -1.129 174.900 176.117 -0.147 0.000 1.129 75 I CA -1.123 60.068 61.300 -0.182 0.000 0.963 75 I CB 2.166 40.004 38.000 -0.270 0.000 1.273 75 I HN -0.054 nan 8.210 nan 0.000 0.473 76 V N 1.956 121.804 119.914 -0.109 0.000 2.419 76 V HA 0.265 4.385 4.120 -0.000 0.000 0.287 76 V C -1.111 174.959 176.094 -0.039 0.000 1.017 76 V CA -0.180 62.078 62.300 -0.069 0.000 0.844 76 V CB 0.990 32.787 31.823 -0.044 0.000 1.011 76 V HN 0.751 nan 8.190 nan 0.000 0.429 77 D N 4.153 124.539 120.400 -0.025 0.000 2.374 77 D HA 0.500 5.140 4.640 -0.000 0.000 0.240 77 D C 1.094 177.418 176.300 0.040 0.000 1.229 77 D CA 1.775 55.809 54.000 0.056 0.000 0.895 77 D CB 0.857 41.740 40.800 0.139 0.000 1.046 77 D HN 0.804 nan 8.370 nan 0.000 0.498 78 G N 3.770 112.591 108.800 0.034 0.000 2.889 78 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.308 78 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.308 78 G C 0.947 175.852 174.900 0.008 0.000 1.248 78 G CA 0.371 45.483 45.100 0.021 0.000 0.982 78 G HN 0.958 nan 8.290 nan 0.000 0.571 79 G N 0.376 109.179 108.800 0.005 0.000 3.274 79 G HA2 0.485 4.445 3.960 -0.000 0.000 0.250 79 G HA3 0.485 4.445 3.960 -0.000 0.000 0.250 79 G C 0.431 175.327 174.900 -0.006 0.000 1.024 79 G CA 1.133 46.232 45.100 -0.002 0.000 0.840 79 G HN 0.696 nan 8.290 nan 0.000 0.522 80 K N 1.587 121.984 120.400 -0.004 0.000 2.183 80 K HA 0.344 4.664 4.320 -0.000 0.000 0.274 80 K C -0.418 176.165 176.600 -0.028 0.000 1.009 80 K CA -0.398 55.883 56.287 -0.011 0.000 0.888 80 K CB 0.975 33.474 32.500 -0.000 0.000 1.078 80 K HN 0.115 nan 8.250 nan 0.000 0.459 81 E N 3.543 123.722 120.200 -0.035 0.000 2.338 81 E HA 0.137 4.487 4.350 -0.000 0.000 0.272 81 E C -0.793 175.765 176.600 -0.071 0.000 1.029 81 E CA 0.036 56.403 56.400 -0.056 0.000 0.872 81 E CB 1.169 30.841 29.700 -0.046 0.000 1.015 81 E HN 0.370 nan 8.360 nan 0.000 0.417 82 K N 1.343 121.673 120.400 -0.116 0.000 2.512 82 K HA 0.423 4.743 4.320 -0.000 0.000 0.263 82 K C -1.088 175.410 176.600 -0.170 0.000 0.966 82 K CA -0.823 55.377 56.287 -0.144 0.000 0.851 82 K CB 2.323 34.696 32.500 -0.212 0.000 1.395 82 K HN 0.298 nan 8.250 nan 0.000 0.440 83 T N 1.869 116.341 114.554 -0.137 0.000 2.786 83 T HA 0.489 4.839 4.350 -0.000 0.000 0.283 83 T C -0.189 174.436 174.700 -0.126 0.000 0.992 83 T CA -0.562 61.468 62.100 -0.117 0.000 0.954 83 T CB 0.471 69.303 68.868 -0.060 0.000 0.934 83 T HN 0.318 nan 8.240 nan 0.000 0.440 84 I N 3.932 124.411 120.570 -0.151 0.000 2.378 84 I HA 0.373 4.543 4.170 -0.000 0.000 0.291 84 I C -0.355 175.755 176.117 -0.012 0.000 0.992 84 I CA -1.077 60.153 61.300 -0.116 0.000 1.154 84 I CB 1.512 39.351 38.000 -0.268 0.000 1.315 84 I HN 0.372 nan 8.210 nan 0.000 0.448 85 I N 7.468 128.075 120.570 0.061 0.000 2.291 85 I HA 0.311 4.481 4.170 -0.000 0.000 0.292 85 I C -0.089 176.128 176.117 0.167 0.000 1.064 85 I CA -0.177 61.182 61.300 0.098 0.000 1.269 85 I CB 0.819 38.872 38.000 0.088 0.000 1.418 85 I HN 0.220 nan 8.210 nan 0.000 0.485 86 V N 6.744 126.775 119.914 0.195 0.000 2.851 86 V HA 0.565 4.684 4.120 -0.000 0.000 0.307 86 V C 0.106 176.394 176.094 0.323 0.000 1.129 86 V CA -0.384 62.092 62.300 0.294 0.000 0.932 86 V CB 2.526 34.561 31.823 0.354 0.000 1.024 86 V HN 0.888 nan 8.190 nan 0.000 0.426 87 T N 3.605 118.372 114.554 0.355 0.000 2.882 87 T HA 0.592 4.942 4.350 -0.000 0.000 0.287 87 T C 1.421 176.337 174.700 0.360 0.000 1.014 87 T CA 0.205 62.510 62.100 0.340 0.000 1.049 87 T CB 1.543 70.562 68.868 0.252 0.000 1.001 87 T HN 1.534 nan 8.240 nan 0.000 0.525 88 A N 1.670 124.737 122.820 0.410 0.000 1.948 88 A HA 0.041 4.361 4.320 -0.000 0.000 0.220 88 A C 2.681 180.386 177.584 0.203 0.000 1.177 88 A CA 2.143 54.422 52.037 0.404 0.000 0.636 88 A CB -1.642 17.639 19.000 0.467 0.000 0.815 88 A HN 1.385 nan 8.150 nan 0.000 0.449 89 A N -1.128 121.721 122.820 0.048 0.000 1.997 89 A HA -0.235 4.085 4.320 -0.000 0.000 0.221 89 A C 1.694 179.111 177.584 -0.278 0.000 1.172 89 A CA 1.728 53.658 52.037 -0.177 0.000 0.645 89 A CB -0.808 17.971 19.000 -0.369 0.000 0.813 89 A HN 0.729 nan 8.150 nan 0.000 0.454 90 H N -1.805 117.367 119.070 0.170 0.000 2.505 90 H HA 0.484 5.040 4.556 -0.000 0.000 0.286 90 H C -0.314 175.141 175.328 0.210 0.000 1.072 90 H CA -0.056 56.113 56.048 0.202 0.000 1.141 90 H CB -0.100 29.816 29.762 0.257 0.000 1.550 90 H HN 0.327 nan 8.280 nan 0.000 0.547 91 L N 1.038 122.370 121.223 0.181 0.000 2.333 91 L HA 0.592 4.932 4.340 -0.000 0.000 0.263 91 L C -0.137 176.783 176.870 0.082 0.000 1.014 91 L CA -1.032 53.824 54.840 0.027 0.000 0.820 91 L CB 2.100 43.995 42.059 -0.272 0.000 1.352 91 L HN -0.074 nan 8.230 nan 0.000 0.421 92 R N 1.282 121.791 120.500 0.015 0.000 2.566 92 R HA 0.403 4.743 4.340 -0.000 0.000 0.271 92 R C -1.208 175.107 176.300 0.025 0.000 1.071 92 R CA -0.935 55.241 56.100 0.128 0.000 0.915 92 R CB 2.186 32.585 30.300 0.165 0.000 1.228 92 R HN 0.603 nan 8.270 nan 0.000 0.449 93 R N 1.492 122.081 120.500 0.147 0.000 2.537 93 R HA 0.025 4.365 4.340 -0.000 0.000 0.280 93 R C 0.398 176.628 176.300 -0.116 0.000 1.058 93 R CA 0.043 56.169 56.100 0.044 0.000 1.057 93 R CB 0.721 31.099 30.300 0.131 0.000 0.973 93 R HN 0.487 nan 8.270 nan 0.000 0.438 94 Q N 2.566 122.195 119.800 -0.286 0.000 2.327 94 Q HA 0.025 4.365 4.340 -0.000 0.000 0.254 94 Q C -0.658 175.291 176.000 -0.084 0.000 0.952 94 Q CA 0.019 55.609 55.803 -0.356 0.000 0.884 94 Q CB 0.706 29.185 28.738 -0.432 0.000 1.224 94 Q HN 0.533 nan 8.270 nan 0.000 0.422 95 E N 0.000 120.209 120.200 0.016 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.420 56.400 0.033 0.000 0.976 95 E CB 0.000 29.706 29.700 0.009 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440