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 3cpw_1_P 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 -1.040 114.657 115.700 -0.004 0.000 2.436 2 S HA 0.208 4.678 4.470 -0.000 0.000 0.228 2 S C 0.805 175.403 174.600 -0.004 0.000 1.014 2 S CA 0.945 59.142 58.200 -0.004 0.000 0.950 2 S CB -0.248 62.950 63.200 -0.005 0.000 0.784 2 S HN 0.733 nan 8.310 nan 0.000 0.504 3 S N 0.453 116.151 115.700 -0.004 0.000 2.667 3 S HA 0.646 5.116 4.470 -0.000 0.000 0.292 3 S C -0.630 173.969 174.600 -0.002 0.000 1.126 3 S CA -0.886 57.312 58.200 -0.004 0.000 0.881 3 S CB 1.403 64.600 63.200 -0.006 0.000 1.132 3 S HN 0.144 nan 8.310 nan 0.000 0.492 4 N N -0.336 118.365 118.700 0.001 0.000 2.433 4 N HA 0.328 5.068 4.740 -0.000 0.000 0.270 4 N C 0.200 175.717 175.510 0.013 0.000 1.354 4 N CA -0.070 52.983 53.050 0.006 0.000 0.889 4 N CB 0.455 38.946 38.487 0.007 0.000 1.285 4 N HN 0.894 nan 8.380 nan 0.000 0.503 5 G N 0.300 109.102 108.800 0.003 0.000 2.634 5 G HA2 0.188 4.148 3.960 -0.000 0.000 0.255 5 G HA3 0.188 4.148 3.960 -0.000 0.000 0.255 5 G C -1.348 173.548 174.900 -0.007 0.000 1.205 5 G CA -0.915 44.184 45.100 -0.002 0.000 0.884 5 G HN 0.100 nan 8.290 nan 0.000 0.549 6 P HA -0.037 nan 4.420 nan 0.000 0.219 6 P C 1.280 178.448 177.300 -0.221 0.000 1.146 6 P CA 0.883 63.898 63.100 -0.141 0.000 0.808 6 P CB 0.135 31.724 31.700 -0.186 0.000 0.779 7 L N -1.298 119.845 121.223 -0.134 0.000 2.741 7 L HA 0.167 4.507 4.340 -0.000 0.000 0.237 7 L C 1.003 177.828 176.870 -0.076 0.000 1.178 7 L CA -0.309 54.458 54.840 -0.122 0.000 0.973 7 L CB -0.461 41.537 42.059 -0.102 0.000 1.255 7 L HN 0.001 nan 8.230 nan 0.000 0.498 8 E N 2.059 122.226 120.200 -0.055 0.000 2.366 8 E HA 0.035 4.385 4.350 -0.000 0.000 0.266 8 E C 0.895 177.477 176.600 -0.030 0.000 1.015 8 E CA 0.813 57.194 56.400 -0.032 0.000 0.906 8 E CB 0.929 30.620 29.700 -0.015 0.000 0.979 8 E HN 0.400 nan 8.360 nan 0.000 0.443 9 G N 4.025 112.809 108.800 -0.026 0.000 2.249 9 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.273 9 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.273 9 G C 0.601 175.485 174.900 -0.027 0.000 1.036 9 G CA 0.928 46.015 45.100 -0.021 0.000 0.824 9 G HN 0.686 nan 8.290 nan 0.000 0.504 10 T N -3.165 111.366 114.554 -0.039 0.000 3.129 10 T HA 0.335 4.685 4.350 -0.000 0.000 0.267 10 T C 1.752 176.429 174.700 -0.038 0.000 1.018 10 T CA 0.661 62.734 62.100 -0.046 0.000 0.903 10 T CB 0.367 69.189 68.868 -0.076 0.000 1.067 10 T HN 0.388 nan 8.240 nan 0.000 0.549 11 R N 1.357 121.839 120.500 -0.029 0.000 2.112 11 R HA -0.116 4.224 4.340 -0.000 0.000 0.242 11 R C 2.289 178.577 176.300 -0.019 0.000 1.137 11 R CA 2.322 58.408 56.100 -0.023 0.000 0.944 11 R CB -1.112 29.177 30.300 -0.017 0.000 0.857 11 R HN 0.540 nan 8.270 nan 0.000 0.435 12 G N 1.430 110.221 108.800 -0.015 0.000 2.454 12 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.214 12 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.214 12 G C 1.300 176.195 174.900 -0.009 0.000 1.217 12 G CA 0.969 46.064 45.100 -0.009 0.000 0.799 12 G HN 0.521 nan 8.290 nan 0.000 0.538 13 K N 0.209 120.603 120.400 -0.009 0.000 2.362 13 K HA 0.049 4.369 4.320 -0.000 0.000 0.202 13 K C 1.458 178.048 176.600 -0.016 0.000 1.045 13 K CA 1.039 57.323 56.287 -0.005 0.000 0.936 13 K CB -0.261 32.239 32.500 0.000 0.000 0.747 13 K HN 0.357 nan 8.250 nan 0.000 0.467 14 L N 0.715 121.920 121.223 -0.030 0.000 3.017 14 L HA 0.286 4.626 4.340 -0.000 0.000 0.255 14 L C -0.089 176.765 176.870 -0.026 0.000 1.247 14 L CA -0.440 54.376 54.840 -0.041 0.000 1.038 14 L CB 0.335 42.353 42.059 -0.068 0.000 1.380 14 L HN 0.135 nan 8.230 nan 0.000 0.548 15 K N 0.685 121.076 120.400 -0.014 0.000 2.318 15 K HA 0.378 4.697 4.320 -0.000 0.000 0.249 15 K C -0.741 175.859 176.600 -0.001 0.000 0.942 15 K CA -0.590 55.692 56.287 -0.009 0.000 0.808 15 K CB 2.109 34.604 32.500 -0.009 0.000 1.189 15 K HN 0.004 nan 8.250 nan 0.000 0.428 16 N N 1.841 120.541 118.700 0.002 0.000 2.487 16 N HA 0.158 4.898 4.740 -0.000 0.000 0.292 16 N C -1.205 174.307 175.510 0.005 0.000 1.108 16 N CA -0.671 52.382 53.050 0.006 0.000 0.956 16 N CB 1.079 39.571 38.487 0.008 0.000 1.176 16 N HN 0.246 nan 8.380 nan 0.000 0.484 17 K N 2.443 122.847 120.400 0.006 0.000 2.412 17 K HA 0.103 4.423 4.320 -0.000 0.000 0.281 17 K C -1.687 174.916 176.600 0.005 0.000 1.027 17 K CA -1.477 54.813 56.287 0.005 0.000 0.989 17 K CB 0.690 33.193 32.500 0.006 0.000 0.935 17 K HN 0.300 nan 8.250 nan 0.000 0.475 18 P HA -0.293 nan 4.420 nan 0.000 0.225 18 P C 0.340 177.642 177.300 0.004 0.000 1.154 18 P CA 1.677 64.778 63.100 0.003 0.000 0.885 18 P CB 0.202 31.903 31.700 0.002 0.000 0.785 19 R N -1.373 119.130 120.500 0.004 0.000 2.240 19 R HA -0.001 4.339 4.340 -0.000 0.000 0.203 19 R C 0.857 177.161 176.300 0.006 0.000 1.011 19 R CA 0.784 56.887 56.100 0.005 0.000 1.007 19 R CB -0.170 30.133 30.300 0.005 0.000 0.911 19 R HN 0.281 nan 8.270 nan 0.000 0.468 20 D N 0.460 120.865 120.400 0.007 0.000 2.342 20 D HA -0.020 4.620 4.640 -0.000 0.000 0.221 20 D C 0.374 176.679 176.300 0.009 0.000 1.101 20 D CA 0.031 54.037 54.000 0.009 0.000 0.837 20 D CB 0.307 41.114 40.800 0.012 0.000 0.938 20 D HN 0.042 nan 8.370 nan 0.000 0.508 21 R N 1.185 121.689 120.500 0.007 0.000 2.738 21 R HA 0.333 4.673 4.340 -0.000 0.000 0.268 21 R C 0.509 176.812 176.300 0.005 0.000 1.062 21 R CA 0.757 56.860 56.100 0.005 0.000 1.158 21 R CB 0.442 30.744 30.300 0.004 0.000 1.046 21 R HN 0.192 nan 8.270 nan 0.000 0.493 22 G N 1.172 109.975 108.800 0.005 0.000 2.730 22 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.686 22 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.686 22 G C -0.650 174.253 174.900 0.005 0.000 1.343 22 G CA -0.358 44.745 45.100 0.004 0.000 0.826 22 G HN 0.678 nan 8.290 nan 0.000 0.582 23 T N 1.755 116.312 114.554 0.004 0.000 2.903 23 T HA 0.347 4.697 4.350 -0.000 0.000 0.299 23 T C 1.154 175.856 174.700 0.003 0.000 1.041 23 T CA 1.055 63.157 62.100 0.004 0.000 1.138 23 T CB 0.229 69.099 68.868 0.003 0.000 1.040 23 T HN 1.004 nan 8.240 nan 0.000 0.524 24 S N 4.011 119.712 115.700 0.001 0.000 2.632 24 S HA 0.395 4.865 4.470 -0.000 0.000 0.271 24 S C -2.109 172.491 174.600 -0.001 0.000 1.260 24 S CA -1.236 56.965 58.200 0.000 0.000 1.010 24 S CB 0.594 63.791 63.200 -0.005 0.000 0.965 24 S HN 0.497 nan 8.310 nan 0.000 0.534 25 P HA 0.184 nan 4.420 nan 0.000 0.264 25 P C -2.008 175.293 177.300 0.001 0.000 1.193 25 P CA -0.924 62.177 63.100 0.002 0.000 0.763 25 P CB 0.000 31.703 31.700 0.005 0.000 0.810 26 P HA -0.165 nan 4.420 nan 0.000 0.222 26 P C 1.529 178.831 177.300 0.004 0.000 1.147 26 P CA 0.771 63.872 63.100 0.002 0.000 0.790 26 P CB 0.159 31.860 31.700 0.002 0.000 0.780 27 Q N 1.455 121.256 119.800 0.002 0.000 2.029 27 Q HA -0.236 4.104 4.340 -0.000 0.000 0.209 27 Q C 2.170 178.172 176.000 0.003 0.000 0.999 27 Q CA 2.175 57.977 55.803 -0.001 0.000 0.857 27 Q CB -0.632 28.104 28.738 -0.004 0.000 0.926 27 Q HN 0.255 nan 8.270 nan 0.000 0.415 28 R N -0.715 119.792 120.500 0.012 0.000 2.339 28 R HA 0.143 4.483 4.340 -0.000 0.000 0.199 28 R C 1.360 177.691 176.300 0.051 0.000 1.018 28 R CA 0.898 57.018 56.100 0.033 0.000 1.036 28 R CB -0.144 30.182 30.300 0.044 0.000 0.899 28 R HN 0.217 nan 8.270 nan 0.000 0.473 29 A N 0.696 123.534 122.820 0.030 0.000 2.275 29 A HA 0.216 4.536 4.320 -0.000 0.000 0.212 29 A C 1.488 179.113 177.584 0.067 0.000 1.201 29 A CA 0.011 52.068 52.037 0.034 0.000 0.843 29 A CB 0.580 19.581 19.000 0.001 0.000 0.873 29 A HN 0.178 nan 8.150 nan 0.000 0.492 30 V N -0.471 119.476 119.914 0.055 0.000 3.502 30 V HA 0.075 4.195 4.120 -0.000 0.000 0.288 30 V C 0.557 176.675 176.094 0.041 0.000 1.461 30 V CA 0.075 62.407 62.300 0.053 0.000 1.029 30 V CB 0.100 31.936 31.823 0.022 0.000 0.843 30 V HN 0.511 nan 8.190 nan 0.000 0.438 31 E N 2.157 122.360 120.200 0.005 0.000 2.534 31 E HA -0.070 4.280 4.350 -0.000 0.000 0.264 31 E C 0.001 176.492 176.600 -0.181 0.000 0.981 31 E CA 0.713 57.019 56.400 -0.157 0.000 0.948 31 E CB 0.313 29.860 29.700 -0.255 0.000 0.934 31 E HN 0.327 nan 8.360 nan 0.000 0.459 32 E N 3.143 123.164 120.200 -0.298 0.000 2.166 32 E HA 0.307 4.657 4.350 -0.000 0.000 0.275 32 E C -0.777 175.579 176.600 -0.406 0.000 0.941 32 E CA -0.496 55.843 56.400 -0.101 0.000 0.784 32 E CB 0.843 30.540 29.700 -0.004 0.000 1.115 32 E HN 0.337 nan 8.360 nan 0.000 0.399 33 F N 0.834 120.806 119.950 0.036 0.000 2.538 33 F HA 0.318 4.845 4.527 -0.000 0.000 0.325 33 F C 0.681 176.511 175.800 0.050 0.000 1.066 33 F CA -0.857 57.068 58.000 -0.126 0.000 0.946 33 F CB 1.515 40.213 39.000 -0.504 0.000 1.199 33 F HN 0.116 nan 8.300 nan 0.000 0.473 34 D N 0.707 121.218 120.400 0.185 0.000 2.217 34 D HA 0.182 4.822 4.640 -0.000 0.000 0.248 34 D C -0.984 175.385 176.300 0.116 0.000 1.008 34 D CA -0.455 53.628 54.000 0.139 0.000 0.914 34 D CB 1.391 42.236 40.800 0.074 0.000 1.182 34 D HN 0.400 nan 8.370 nan 0.000 0.451 35 D N -0.061 120.401 120.400 0.102 0.000 2.525 35 D HA 0.290 4.930 4.640 -0.000 0.000 0.235 35 D C 1.536 177.858 176.300 0.038 0.000 1.137 35 D CA 1.054 55.095 54.000 0.069 0.000 0.868 35 D CB 0.535 41.368 40.800 0.054 0.000 1.180 35 D HN 0.677 nan 8.370 nan 0.000 0.465 36 G N 1.883 110.692 108.800 0.016 0.000 2.258 36 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.233 36 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.233 36 G C 0.298 175.191 174.900 -0.012 0.000 1.006 36 G CA -0.152 44.948 45.100 -0.000 0.000 0.620 36 G HN 0.549 nan 8.290 nan 0.000 0.511 37 E N 1.382 121.582 120.200 -0.000 0.000 2.392 37 E HA 0.279 4.629 4.350 -0.000 0.000 0.264 37 E C 0.051 176.608 176.600 -0.072 0.000 1.024 37 E CA 0.059 56.454 56.400 -0.009 0.000 0.903 37 E CB 0.452 30.188 29.700 0.060 0.000 0.963 37 E HN 0.076 nan 8.360 nan 0.000 0.432 38 K N 2.416 122.762 120.400 -0.089 0.000 2.248 38 K HA 0.241 4.561 4.320 -0.000 0.000 0.281 38 K C -0.396 176.057 176.600 -0.245 0.000 1.054 38 K CA -0.355 55.840 56.287 -0.155 0.000 0.903 38 K CB 1.051 33.469 32.500 -0.137 0.000 1.077 38 K HN 0.338 nan 8.250 nan 0.000 0.474 39 V N 0.045 119.772 119.914 -0.312 0.000 2.735 39 V HA 0.460 4.580 4.120 -0.000 0.000 0.310 39 V C -0.488 175.416 176.094 -0.318 0.000 1.061 39 V CA -1.101 60.964 62.300 -0.393 0.000 0.913 39 V CB 1.449 32.931 31.823 -0.568 0.000 1.005 39 V HN 0.735 nan 8.190 nan 0.000 0.428 40 H N 3.335 122.338 119.070 -0.112 0.000 2.502 40 H HA 0.662 5.218 4.556 -0.000 0.000 0.327 40 H C -0.891 174.397 175.328 -0.068 0.000 1.099 40 H CA -0.528 55.477 56.048 -0.070 0.000 1.323 40 H CB 1.655 31.407 29.762 -0.016 0.000 1.450 40 H HN 0.512 nan 8.280 nan 0.000 0.502 41 L N 3.535 124.789 121.223 0.051 0.000 2.275 41 L HA 0.356 4.696 4.340 -0.000 0.000 0.288 41 L C -0.269 176.759 176.870 0.262 0.000 1.046 41 L CA -0.222 54.627 54.840 0.014 0.000 0.805 41 L CB 0.882 42.672 42.059 -0.449 0.000 1.193 41 L HN 0.540 nan 8.230 nan 0.000 0.426 42 K N 3.744 124.414 120.400 0.450 0.000 2.589 42 K HA 0.491 4.811 4.320 -0.000 0.000 0.253 42 K C -1.273 175.533 176.600 0.344 0.000 0.974 42 K CA -0.275 56.239 56.287 0.378 0.000 0.835 42 K CB 0.899 33.523 32.500 0.207 0.000 1.272 42 K HN 0.433 nan 8.250 nan 0.000 0.444 43 I N 2.719 123.375 120.570 0.143 0.000 2.588 43 I HA 0.080 4.250 4.170 -0.000 0.000 0.283 43 I C 0.191 176.413 176.117 0.175 0.000 1.119 43 I CA -0.001 61.286 61.300 -0.021 0.000 1.419 43 I CB 0.674 38.426 38.000 -0.414 0.000 1.394 43 I HN 0.614 nan 8.210 nan 0.000 0.562 44 D N 8.662 129.297 120.400 0.392 0.000 2.380 44 D HA 0.199 4.839 4.640 -0.000 0.000 0.230 44 D C -1.730 174.645 176.300 0.125 0.000 1.154 44 D CA -2.153 51.951 54.000 0.174 0.000 0.859 44 D CB 1.735 42.577 40.800 0.071 0.000 1.045 44 D HN 0.165 nan 8.370 nan 0.000 0.495 45 P HA -0.161 nan 4.420 nan 0.000 0.218 45 P C 1.139 178.457 177.300 0.029 0.000 1.154 45 P CA 1.200 64.313 63.100 0.022 0.000 0.872 45 P CB 0.331 32.037 31.700 0.010 0.000 0.790 46 S N -1.438 114.283 115.700 0.034 0.000 2.428 46 S HA -0.021 4.449 4.470 -0.000 0.000 0.230 46 S C 0.901 175.522 174.600 0.034 0.000 1.014 46 S CA 0.557 58.772 58.200 0.025 0.000 0.957 46 S CB -0.489 62.721 63.200 0.016 0.000 0.784 46 S HN -0.047 nan 8.310 nan 0.000 0.499 47 V N 3.656 123.608 119.914 0.064 0.000 2.368 47 V HA 0.184 4.304 4.120 -0.000 0.000 0.266 47 V C -1.697 174.483 176.094 0.144 0.000 1.045 47 V CA -1.561 60.786 62.300 0.078 0.000 0.899 47 V CB 0.882 32.693 31.823 -0.020 0.000 1.006 47 V HN 0.127 nan 8.190 nan 0.000 0.470 48 P HA -0.056 nan 4.420 nan 0.000 0.214 48 P C 0.442 177.779 177.300 0.061 0.000 1.162 48 P CA 1.058 64.186 63.100 0.048 0.000 0.879 48 P CB 0.215 31.932 31.700 0.027 0.000 0.786 49 N N -1.184 117.574 118.700 0.098 0.000 2.413 49 N HA 0.247 4.987 4.740 -0.000 0.000 0.266 49 N C 1.243 176.873 175.510 0.201 0.000 1.238 49 N CA 0.626 53.738 53.050 0.103 0.000 0.972 49 N CB -0.185 38.348 38.487 0.076 0.000 1.210 49 N HN 0.127 nan 8.380 nan 0.000 0.547 50 G N 0.072 108.956 108.800 0.139 0.000 2.187 50 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.261 50 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.261 50 G C 0.159 175.139 174.900 0.133 0.000 1.000 50 G CA 0.395 45.609 45.100 0.189 0.000 0.718 50 G HN 0.549 nan 8.290 nan 0.000 0.519 51 R N -0.747 119.671 120.500 -0.135 0.000 2.637 51 R HA 0.583 4.923 4.340 -0.000 0.000 0.269 51 R C 0.770 176.941 176.300 -0.215 0.000 1.089 51 R CA 0.238 56.025 56.100 -0.522 0.000 1.177 51 R CB 0.293 30.238 30.300 -0.591 0.000 1.091 51 R HN 0.404 nan 8.270 nan 0.000 0.540 52 F N -2.172 117.736 119.950 -0.070 0.000 2.611 52 F HA 0.340 4.867 4.527 -0.000 0.000 0.374 52 F C 0.428 176.283 175.800 0.090 0.000 1.110 52 F CA -1.390 56.661 58.000 0.084 0.000 1.090 52 F CB 0.126 39.225 39.000 0.166 0.000 1.388 52 F HN 0.294 nan 8.300 nan 0.000 0.501 53 H N 2.177 121.492 119.070 0.409 0.000 2.899 53 H HA 0.187 4.743 4.556 -0.000 0.000 0.303 53 H C -1.949 173.412 175.328 0.056 0.000 1.042 53 H CA -1.748 54.355 56.048 0.093 0.000 1.479 53 H CB 1.423 31.152 29.762 -0.054 0.000 1.493 53 H HN 0.265 nan 8.280 nan 0.000 0.534 54 P HA -0.226 nan 4.420 nan 0.000 0.219 54 P C 1.547 178.887 177.300 0.067 0.000 1.151 54 P CA 1.565 64.606 63.100 -0.099 0.000 0.850 54 P CB 0.037 31.593 31.700 -0.239 0.000 0.784 55 R N -1.538 119.028 120.500 0.111 0.000 2.170 55 R HA -0.144 4.196 4.340 -0.000 0.000 0.242 55 R C 1.229 177.453 176.300 -0.127 0.000 1.145 55 R CA 1.201 57.244 56.100 -0.096 0.000 0.984 55 R CB -0.498 29.575 30.300 -0.379 0.000 0.869 55 R HN 0.194 nan 8.270 nan 0.000 0.455 56 F N 0.237 120.351 119.950 0.272 0.000 2.765 56 F HA 0.155 4.682 4.527 0.000 0.000 0.302 56 F C 0.354 176.230 175.800 0.127 0.000 1.111 56 F CA -0.809 57.264 58.000 0.122 0.000 1.359 56 F CB -0.333 38.651 39.000 -0.027 0.000 1.097 56 F HN -0.216 nan 8.300 nan 0.000 0.577 57 D N 0.233 120.892 120.400 0.432 0.000 2.525 57 D HA 0.319 4.959 4.640 -0.000 0.000 0.235 57 D C 1.442 177.852 176.300 0.183 0.000 1.137 57 D CA 1.678 55.890 54.000 0.354 0.000 0.868 57 D CB 0.641 41.583 40.800 0.237 0.000 1.180 57 D HN 0.412 nan 8.370 nan 0.000 0.465 58 G N 1.941 110.822 108.800 0.135 0.000 2.195 58 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.246 58 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.246 58 G C 0.412 175.341 174.900 0.048 0.000 0.984 58 G CA -0.196 44.944 45.100 0.068 0.000 0.633 58 G HN 0.491 nan 8.290 nan 0.000 0.525 59 Q N 0.524 120.347 119.800 0.038 0.000 2.368 59 Q HA 0.538 4.878 4.340 -0.000 0.000 0.237 59 Q C -0.276 175.726 176.000 0.003 0.000 0.987 59 Q CA 0.613 56.414 55.803 -0.003 0.000 0.896 59 Q CB 1.066 29.759 28.738 -0.074 0.000 1.241 59 Q HN 0.250 nan 8.270 nan 0.000 0.485 60 T N 1.216 115.773 114.554 0.005 0.000 2.934 60 T HA 0.507 4.857 4.350 -0.000 0.000 0.328 60 T C 0.029 174.683 174.700 -0.077 0.000 1.068 60 T CA -0.586 61.528 62.100 0.022 0.000 1.018 60 T CB 1.109 70.054 68.868 0.129 0.000 1.009 60 T HN 0.650 nan 8.240 nan 0.000 0.471 61 G N 1.478 110.193 108.800 -0.142 0.000 2.702 61 G HA2 0.677 4.637 3.960 -0.000 0.000 0.254 61 G HA3 0.677 4.637 3.960 -0.000 0.000 0.254 61 G C -0.794 174.017 174.900 -0.149 0.000 1.380 61 G CA -0.587 44.420 45.100 -0.156 0.000 1.042 61 G HN 0.529 nan 8.290 nan 0.000 0.557 62 T N 0.094 114.569 114.554 -0.133 0.000 2.881 62 T HA 0.412 4.762 4.350 -0.000 0.000 0.291 62 T C -0.173 174.469 174.700 -0.096 0.000 0.990 62 T CA -0.255 61.781 62.100 -0.107 0.000 0.976 62 T CB 1.670 70.494 68.868 -0.073 0.000 0.970 62 T HN 0.337 nan 8.240 nan 0.000 0.438 63 V N 3.963 123.819 119.914 -0.096 0.000 2.655 63 V HA 0.193 4.313 4.120 -0.000 0.000 0.300 63 V C 0.524 176.623 176.094 0.008 0.000 1.044 63 V CA 0.268 62.541 62.300 -0.045 0.000 1.095 63 V CB 0.522 32.324 31.823 -0.036 0.000 0.952 63 V HN 0.825 nan 8.190 nan 0.000 0.485 64 E N 3.714 123.934 120.200 0.034 0.000 3.832 64 E HA 0.440 4.790 4.350 -0.000 0.000 0.250 64 E C 0.279 176.907 176.600 0.046 0.000 1.215 64 E CA 0.432 56.850 56.400 0.029 0.000 1.179 64 E CB 1.137 30.837 29.700 0.000 0.000 1.270 64 E HN 1.043 nan 8.360 nan 0.000 0.405 65 G N 1.954 110.803 108.800 0.081 0.000 2.655 65 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.680 65 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.680 65 G C -0.672 174.271 174.900 0.072 0.000 1.302 65 G CA -0.442 44.698 45.100 0.065 0.000 0.872 65 G HN 0.269 nan 8.290 nan 0.000 0.540 66 K N -1.382 119.020 120.400 0.004 0.000 2.495 66 K HA 0.800 5.120 4.320 -0.000 0.000 0.268 66 K C -0.748 175.818 176.600 -0.058 0.000 1.008 66 K CA -1.079 55.169 56.287 -0.064 0.000 0.882 66 K CB 2.136 34.480 32.500 -0.259 0.000 1.443 66 K HN 0.666 nan 8.250 nan 0.000 0.447 67 Q N 0.593 120.355 119.800 -0.064 0.000 2.394 67 Q HA 0.397 4.737 4.340 -0.000 0.000 0.261 67 Q C -0.008 175.960 176.000 -0.053 0.000 1.023 67 Q CA 0.371 56.151 55.803 -0.038 0.000 0.720 67 Q CB 1.273 30.006 28.738 -0.009 0.000 1.241 67 Q HN 0.954 nan 8.270 nan 0.000 0.483 68 G N 3.320 112.087 108.800 -0.055 0.000 2.527 68 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.268 68 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.268 68 G C 0.140 174.981 174.900 -0.097 0.000 1.175 68 G CA 0.288 45.356 45.100 -0.053 0.000 0.962 68 G HN 0.707 nan 8.290 nan 0.000 0.560 69 D N 1.577 121.926 120.400 -0.084 0.000 2.333 69 D HA 0.393 5.033 4.640 -0.000 0.000 0.208 69 D C 1.581 177.769 176.300 -0.187 0.000 0.984 69 D CA 1.000 54.925 54.000 -0.124 0.000 0.873 69 D CB -0.127 40.646 40.800 -0.045 0.000 0.935 69 D HN 0.841 nan 8.370 nan 0.000 0.521 70 A N 0.278 123.037 122.820 -0.102 0.000 2.366 70 A HA 0.350 4.670 4.320 -0.000 0.000 0.249 70 A C -0.626 176.876 177.584 -0.137 0.000 1.084 70 A CA -0.146 51.875 52.037 -0.027 0.000 0.794 70 A CB 0.203 19.233 19.000 0.051 0.000 1.034 70 A HN -0.019 nan 8.150 nan 0.000 0.491 71 Y N 0.105 120.441 120.300 0.059 0.000 2.419 71 Y HA 0.416 4.966 4.550 -0.000 0.000 0.328 71 Y C 0.606 176.509 175.900 0.006 0.000 1.162 71 Y CA -0.217 57.902 58.100 0.031 0.000 1.174 71 Y CB 1.627 40.092 38.460 0.007 0.000 1.228 71 Y HN 0.505 nan 8.280 nan 0.000 0.473 72 K N 2.231 122.725 120.400 0.157 0.000 2.334 72 K HA 0.489 4.809 4.320 -0.000 0.000 0.265 72 K C -1.475 175.143 176.600 0.030 0.000 1.039 72 K CA -0.457 55.869 56.287 0.065 0.000 0.920 72 K CB 1.191 33.713 32.500 0.035 0.000 1.160 72 K HN 0.328 nan 8.250 nan 0.000 0.451 73 V N 3.119 123.016 119.914 -0.028 0.000 2.435 73 V HA 0.171 4.291 4.120 -0.000 0.000 0.290 73 V C -0.292 175.725 176.094 -0.128 0.000 1.030 73 V CA -0.928 61.313 62.300 -0.097 0.000 0.881 73 V CB 1.639 33.363 31.823 -0.165 0.000 0.983 73 V HN 0.623 nan 8.190 nan 0.000 0.445 74 D N 4.950 125.279 120.400 -0.118 0.000 2.225 74 D HA 0.616 5.256 4.640 -0.000 0.000 0.248 74 D C -0.004 176.204 176.300 -0.153 0.000 1.096 74 D CA 0.103 54.029 54.000 -0.124 0.000 0.863 74 D CB 1.890 42.639 40.800 -0.084 0.000 1.156 74 D HN 0.587 nan 8.370 nan 0.000 0.450 75 I N -2.345 118.111 120.570 -0.190 0.000 3.457 75 I HA 0.683 4.853 4.170 -0.000 0.000 0.307 75 I C -1.018 175.007 176.117 -0.153 0.000 1.138 75 I CA -1.169 60.016 61.300 -0.192 0.000 0.974 75 I CB 2.092 39.917 38.000 -0.291 0.000 1.324 75 I HN -0.057 nan 8.210 nan 0.000 0.485 76 V N 2.080 121.922 119.914 -0.119 0.000 2.385 76 V HA 0.248 4.368 4.120 -0.000 0.000 0.277 76 V C -0.947 175.119 176.094 -0.047 0.000 1.012 76 V CA -0.269 61.986 62.300 -0.076 0.000 0.832 76 V CB 0.957 32.751 31.823 -0.048 0.000 1.028 76 V HN 0.720 nan 8.190 nan 0.000 0.436 77 D N 3.863 124.241 120.400 -0.036 0.000 2.342 77 D HA 0.381 5.021 4.640 -0.000 0.000 0.260 77 D C 1.244 177.566 176.300 0.036 0.000 1.278 77 D CA 1.794 55.821 54.000 0.047 0.000 0.910 77 D CB 1.275 42.148 40.800 0.121 0.000 1.079 77 D HN 0.743 nan 8.370 nan 0.000 0.496 78 G N 4.210 113.031 108.800 0.036 0.000 3.024 78 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.339 78 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.339 78 G C 0.949 175.855 174.900 0.009 0.000 1.200 78 G CA 0.711 45.824 45.100 0.023 0.000 0.968 78 G HN 0.840 nan 8.290 nan 0.000 0.593 79 G N 0.133 108.937 108.800 0.007 0.000 3.104 79 G HA2 0.466 4.426 3.960 -0.000 0.000 0.237 79 G HA3 0.466 4.426 3.960 -0.000 0.000 0.237 79 G C 0.492 175.389 174.900 -0.005 0.000 1.035 79 G CA 1.077 46.177 45.100 -0.001 0.000 0.844 79 G HN 0.684 nan 8.290 nan 0.000 0.531 80 K N 1.296 121.695 120.400 -0.003 0.000 2.156 80 K HA 0.338 4.658 4.320 -0.000 0.000 0.271 80 K C -0.719 175.865 176.600 -0.027 0.000 0.995 80 K CA -0.426 55.856 56.287 -0.009 0.000 0.890 80 K CB 1.221 33.722 32.500 0.001 0.000 1.073 80 K HN 0.051 nan 8.250 nan 0.000 0.454 81 E N 3.232 123.411 120.200 -0.034 0.000 2.289 81 E HA 0.115 4.465 4.350 -0.000 0.000 0.278 81 E C -1.008 175.551 176.600 -0.069 0.000 1.032 81 E CA 0.032 56.400 56.400 -0.054 0.000 0.854 81 E CB 0.906 30.580 29.700 -0.042 0.000 1.046 81 E HN 0.349 nan 8.360 nan 0.000 0.409 82 K N 1.753 122.085 120.400 -0.114 0.000 2.482 82 K HA 0.440 4.760 4.320 -0.000 0.000 0.257 82 K C -1.136 175.366 176.600 -0.162 0.000 0.969 82 K CA -0.844 55.359 56.287 -0.140 0.000 0.842 82 K CB 2.326 34.700 32.500 -0.209 0.000 1.359 82 K HN 0.279 nan 8.250 nan 0.000 0.441 83 T N 1.752 116.228 114.554 -0.130 0.000 2.792 83 T HA 0.510 4.860 4.350 -0.000 0.000 0.280 83 T C -0.413 174.219 174.700 -0.114 0.000 0.990 83 T CA -0.570 61.464 62.100 -0.110 0.000 0.960 83 T CB 0.512 69.346 68.868 -0.056 0.000 0.939 83 T HN 0.312 nan 8.240 nan 0.000 0.439 84 I N 3.778 124.268 120.570 -0.134 0.000 2.404 84 I HA 0.405 4.575 4.170 -0.000 0.000 0.293 84 I C -0.438 175.680 176.117 0.002 0.000 0.992 84 I CA -1.097 60.149 61.300 -0.090 0.000 1.149 84 I CB 1.692 39.558 38.000 -0.224 0.000 1.315 84 I HN 0.354 nan 8.210 nan 0.000 0.446 85 I N 7.093 127.707 120.570 0.074 0.000 2.301 85 I HA 0.321 4.491 4.170 -0.000 0.000 0.292 85 I C -0.114 176.107 176.117 0.174 0.000 1.046 85 I CA -0.151 61.211 61.300 0.104 0.000 1.282 85 I CB 0.960 39.015 38.000 0.092 0.000 1.409 85 I HN 0.208 nan 8.210 nan 0.000 0.484 86 V N 6.872 126.903 119.914 0.195 0.000 2.888 86 V HA 0.590 4.710 4.120 -0.000 0.000 0.309 86 V C 0.008 176.285 176.094 0.305 0.000 1.114 86 V CA -0.370 62.103 62.300 0.289 0.000 0.940 86 V CB 2.626 34.645 31.823 0.327 0.000 1.021 86 V HN 0.883 nan 8.190 nan 0.000 0.426 87 T N 3.393 118.150 114.554 0.339 0.000 2.918 87 T HA 0.639 4.989 4.350 -0.000 0.000 0.283 87 T C 1.386 176.266 174.700 0.299 0.000 1.001 87 T CA 0.146 62.434 62.100 0.313 0.000 1.041 87 T CB 1.628 70.633 68.868 0.229 0.000 1.028 87 T HN 1.424 nan 8.240 nan 0.000 0.511 88 A N 1.919 124.948 122.820 0.348 0.000 1.903 88 A HA -0.047 4.273 4.320 -0.000 0.000 0.219 88 A C 2.671 180.346 177.584 0.152 0.000 1.191 88 A CA 2.456 54.690 52.037 0.328 0.000 0.638 88 A CB -1.682 17.558 19.000 0.399 0.000 0.823 88 A HN 1.447 nan 8.150 nan 0.000 0.451 89 A N -1.468 121.353 122.820 0.003 0.000 2.042 89 A HA -0.242 4.078 4.320 -0.000 0.000 0.222 89 A C 1.693 179.093 177.584 -0.307 0.000 1.167 89 A CA 1.812 53.724 52.037 -0.208 0.000 0.649 89 A CB -0.816 17.947 19.000 -0.395 0.000 0.809 89 A HN 0.738 nan 8.150 nan 0.000 0.457 90 H N -1.806 117.348 119.070 0.140 0.000 2.505 90 H HA 0.477 5.033 4.556 -0.000 0.000 0.286 90 H C -0.217 175.221 175.328 0.183 0.000 1.072 90 H CA -0.050 56.099 56.048 0.168 0.000 1.141 90 H CB -0.092 29.789 29.762 0.200 0.000 1.550 90 H HN 0.344 nan 8.280 nan 0.000 0.547 91 L N 0.840 122.153 121.223 0.150 0.000 2.301 91 L HA 0.603 4.943 4.340 -0.000 0.000 0.264 91 L C -0.090 176.826 176.870 0.077 0.000 1.016 91 L CA -1.085 53.756 54.840 0.001 0.000 0.821 91 L CB 2.024 43.866 42.059 -0.363 0.000 1.346 91 L HN -0.125 nan 8.230 nan 0.000 0.429 92 R N 1.134 121.656 120.500 0.036 0.000 2.548 92 R HA 0.399 4.739 4.340 -0.000 0.000 0.280 92 R C -1.087 175.264 176.300 0.085 0.000 1.061 92 R CA -0.891 55.303 56.100 0.157 0.000 0.915 92 R CB 2.266 32.680 30.300 0.190 0.000 1.210 92 R HN 0.596 nan 8.270 nan 0.000 0.442 93 R N 1.453 122.078 120.500 0.209 0.000 2.623 93 R HA -0.002 4.338 4.340 -0.000 0.000 0.271 93 R C 0.386 176.642 176.300 -0.074 0.000 1.043 93 R CA 0.242 56.402 56.100 0.101 0.000 1.083 93 R CB 0.724 31.103 30.300 0.132 0.000 0.974 93 R HN 0.493 nan 8.270 nan 0.000 0.436 94 Q N 2.590 122.239 119.800 -0.252 0.000 2.299 94 Q HA 0.058 4.398 4.340 -0.000 0.000 0.246 94 Q C -0.684 175.293 176.000 -0.039 0.000 0.935 94 Q CA -0.164 55.450 55.803 -0.315 0.000 0.887 94 Q CB 0.815 29.285 28.738 -0.447 0.000 1.223 94 Q HN 0.560 nan 8.270 nan 0.000 0.439 95 E N 0.000 120.244 120.200 0.073 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.436 56.400 0.060 0.000 0.976 95 E CB 0.000 29.716 29.700 0.027 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440