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 1yij_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 0.000 177.299 177.300 -0.002 0.000 1.155 1 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 1 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 2 S N -1.167 114.531 115.700 -0.003 0.000 2.528 2 S HA 0.341 4.811 4.470 -0.000 0.000 0.219 2 S C 0.658 175.256 174.600 -0.003 0.000 0.985 2 S CA 0.800 58.998 58.200 -0.003 0.000 0.914 2 S CB -0.233 62.965 63.200 -0.004 0.000 0.776 2 S HN 0.786 nan 8.310 nan 0.000 0.526 3 S N 0.359 116.057 115.700 -0.003 0.000 2.607 3 S HA 0.610 5.080 4.470 -0.000 0.000 0.273 3 S C -0.694 173.905 174.600 -0.001 0.000 1.148 3 S CA -0.837 57.361 58.200 -0.003 0.000 0.833 3 S CB 1.371 64.568 63.200 -0.006 0.000 1.130 3 S HN 0.098 nan 8.310 nan 0.000 0.470 4 N N -0.002 118.699 118.700 0.002 0.000 2.351 4 N HA 0.304 5.044 4.740 -0.000 0.000 0.254 4 N C 0.370 175.889 175.510 0.015 0.000 1.241 4 N CA 0.080 53.135 53.050 0.009 0.000 0.883 4 N CB 0.461 38.954 38.487 0.009 0.000 1.202 4 N HN 0.918 nan 8.380 nan 0.000 0.512 5 G N 0.508 109.309 108.800 0.003 0.000 2.634 5 G HA2 0.177 4.137 3.960 -0.000 0.000 0.255 5 G HA3 0.177 4.137 3.960 -0.000 0.000 0.255 5 G C -1.304 173.587 174.900 -0.015 0.000 1.205 5 G CA -0.817 44.281 45.100 -0.005 0.000 0.884 5 G HN 0.104 nan 8.290 nan 0.000 0.549 6 P HA -0.059 nan 4.420 nan 0.000 0.215 6 P C 1.449 178.609 177.300 -0.234 0.000 1.153 6 P CA 0.902 63.885 63.100 -0.196 0.000 0.853 6 P CB 0.106 31.650 31.700 -0.259 0.000 0.788 7 L N -0.909 120.225 121.223 -0.149 0.000 2.645 7 L HA 0.123 4.463 4.340 -0.000 0.000 0.234 7 L C 1.087 177.912 176.870 -0.075 0.000 1.165 7 L CA -0.211 54.555 54.840 -0.123 0.000 0.944 7 L CB -0.760 41.239 42.059 -0.101 0.000 1.149 7 L HN 0.039 nan 8.230 nan 0.000 0.446 8 E N 1.957 122.123 120.200 -0.056 0.000 2.376 8 E HA 0.060 4.410 4.350 -0.000 0.000 0.266 8 E C 0.874 177.458 176.600 -0.028 0.000 1.009 8 E CA 0.717 57.099 56.400 -0.031 0.000 0.902 8 E CB 0.994 30.685 29.700 -0.015 0.000 0.972 8 E HN 0.379 nan 8.360 nan 0.000 0.439 9 G N 3.966 112.752 108.800 -0.023 0.000 2.273 9 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.280 9 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.280 9 G C 0.599 175.485 174.900 -0.023 0.000 1.047 9 G CA 0.910 45.999 45.100 -0.018 0.000 0.869 9 G HN 0.682 nan 8.290 nan 0.000 0.502 10 T N -3.331 111.202 114.554 -0.034 0.000 3.044 10 T HA 0.310 4.660 4.350 -0.000 0.000 0.260 10 T C 1.790 176.471 174.700 -0.032 0.000 1.019 10 T CA 0.752 62.828 62.100 -0.040 0.000 0.921 10 T CB 0.298 69.126 68.868 -0.067 0.000 1.053 10 T HN 0.405 nan 8.240 nan 0.000 0.533 11 R N 1.442 121.926 120.500 -0.026 0.000 2.159 11 R HA -0.156 4.184 4.340 -0.000 0.000 0.249 11 R C 2.265 178.555 176.300 -0.016 0.000 1.136 11 R CA 2.433 58.521 56.100 -0.021 0.000 0.951 11 R CB -1.170 29.121 30.300 -0.016 0.000 0.876 11 R HN 0.532 nan 8.270 nan 0.000 0.440 12 G N 1.245 110.038 108.800 -0.012 0.000 2.556 12 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.215 12 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.215 12 G C 1.251 176.148 174.900 -0.006 0.000 1.258 12 G CA 1.095 46.190 45.100 -0.007 0.000 0.811 12 G HN 0.532 nan 8.290 nan 0.000 0.557 13 K N 0.207 120.604 120.400 -0.005 0.000 2.228 13 K HA -0.025 4.295 4.320 -0.000 0.000 0.205 13 K C 1.682 178.276 176.600 -0.011 0.000 1.045 13 K CA 1.279 57.566 56.287 0.000 0.000 0.931 13 K CB -0.366 32.139 32.500 0.008 0.000 0.727 13 K HN 0.356 nan 8.250 nan 0.000 0.458 14 L N 0.732 121.939 121.223 -0.026 0.000 2.848 14 L HA 0.257 4.597 4.340 -0.000 0.000 0.240 14 L C 0.076 176.931 176.870 -0.025 0.000 1.232 14 L CA -0.397 54.419 54.840 -0.039 0.000 1.031 14 L CB 0.188 42.207 42.059 -0.067 0.000 1.338 14 L HN 0.177 nan 8.230 nan 0.000 0.509 15 K N 0.496 120.888 120.400 -0.013 0.000 2.375 15 K HA 0.356 4.676 4.320 -0.000 0.000 0.249 15 K C -0.736 175.864 176.600 0.000 0.000 0.942 15 K CA -0.628 55.654 56.287 -0.008 0.000 0.806 15 K CB 2.081 34.575 32.500 -0.009 0.000 1.227 15 K HN -0.013 nan 8.250 nan 0.000 0.430 16 N N 1.837 120.538 118.700 0.002 0.000 2.509 16 N HA 0.144 4.884 4.740 -0.000 0.000 0.287 16 N C -1.120 174.393 175.510 0.004 0.000 1.121 16 N CA -0.623 52.431 53.050 0.006 0.000 0.977 16 N CB 0.986 39.477 38.487 0.007 0.000 1.167 16 N HN 0.259 nan 8.380 nan 0.000 0.476 17 K N 2.277 122.681 120.400 0.005 0.000 2.326 17 K HA 0.103 4.423 4.320 -0.000 0.000 0.275 17 K C -1.640 174.962 176.600 0.003 0.000 1.018 17 K CA -1.441 54.849 56.287 0.004 0.000 0.962 17 K CB 0.596 33.099 32.500 0.005 0.000 0.953 17 K HN 0.296 nan 8.250 nan 0.000 0.475 18 P HA -0.277 nan 4.420 nan 0.000 0.222 18 P C 0.356 177.658 177.300 0.003 0.000 1.157 18 P CA 1.656 64.757 63.100 0.002 0.000 0.905 18 P CB 0.194 31.895 31.700 0.001 0.000 0.792 19 R N -1.150 119.351 120.500 0.003 0.000 2.316 19 R HA -0.040 4.300 4.340 -0.000 0.000 0.202 19 R C 0.631 176.933 176.300 0.005 0.000 1.029 19 R CA 0.819 56.921 56.100 0.003 0.000 1.018 19 R CB -0.307 29.995 30.300 0.004 0.000 0.888 19 R HN 0.300 nan 8.270 nan 0.000 0.471 20 D N -0.002 120.401 120.400 0.005 0.000 2.363 20 D HA -0.011 4.629 4.640 -0.000 0.000 0.214 20 D C 0.477 176.781 176.300 0.007 0.000 1.093 20 D CA -0.021 53.983 54.000 0.007 0.000 0.837 20 D CB 0.277 41.082 40.800 0.010 0.000 0.948 20 D HN 0.061 nan 8.370 nan 0.000 0.507 21 R N 1.105 121.608 120.500 0.005 0.000 2.827 21 R HA 0.304 4.644 4.340 -0.000 0.000 0.269 21 R C 0.626 176.928 176.300 0.004 0.000 1.048 21 R CA 0.908 57.011 56.100 0.004 0.000 1.173 21 R CB 0.252 30.553 30.300 0.002 0.000 1.070 21 R HN 0.178 nan 8.270 nan 0.000 0.498 22 G N 0.887 109.689 108.800 0.003 0.000 2.814 22 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.677 22 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.677 22 G C -0.652 174.250 174.900 0.003 0.000 1.429 22 G CA -0.300 44.801 45.100 0.003 0.000 0.868 22 G HN 0.701 nan 8.290 nan 0.000 0.553 23 T N 1.700 116.256 114.554 0.002 0.000 2.867 23 T HA 0.339 4.689 4.350 -0.000 0.000 0.290 23 T C 1.124 175.824 174.700 0.000 0.000 1.025 23 T CA 0.992 63.093 62.100 0.001 0.000 1.146 23 T CB 0.270 69.139 68.868 0.001 0.000 1.024 23 T HN 0.970 nan 8.240 nan 0.000 0.519 24 S N 4.183 119.882 115.700 -0.002 0.000 2.632 24 S HA 0.369 4.839 4.470 -0.000 0.000 0.271 24 S C -1.945 172.651 174.600 -0.005 0.000 1.260 24 S CA -1.185 57.013 58.200 -0.004 0.000 1.010 24 S CB 0.468 63.661 63.200 -0.011 0.000 0.965 24 S HN 0.510 nan 8.310 nan 0.000 0.534 25 P HA 0.173 nan 4.420 nan 0.000 0.266 25 P C -1.986 175.311 177.300 -0.005 0.000 1.195 25 P CA -0.887 62.212 63.100 -0.002 0.000 0.768 25 P CB 0.033 31.733 31.700 0.001 0.000 0.838 26 P HA -0.120 nan 4.420 nan 0.000 0.222 26 P C 1.518 178.816 177.300 -0.004 0.000 1.153 26 P CA 0.663 63.761 63.100 -0.004 0.000 0.798 26 P CB 0.153 31.852 31.700 -0.002 0.000 0.796 27 Q N 1.525 121.322 119.800 -0.005 0.000 2.047 27 Q HA -0.250 4.090 4.340 -0.000 0.000 0.211 27 Q C 2.259 178.253 176.000 -0.010 0.000 1.005 27 Q CA 2.352 58.149 55.803 -0.009 0.000 0.866 27 Q CB -0.598 28.135 28.738 -0.009 0.000 0.938 27 Q HN 0.227 nan 8.270 nan 0.000 0.414 28 R N -0.645 119.855 120.500 -0.000 0.000 2.237 28 R HA 0.056 4.396 4.340 -0.000 0.000 0.219 28 R C 1.732 178.049 176.300 0.028 0.000 1.080 28 R CA 1.064 57.173 56.100 0.015 0.000 0.995 28 R CB -0.361 29.958 30.300 0.032 0.000 0.875 28 R HN 0.247 nan 8.270 nan 0.000 0.462 29 A N 1.104 123.931 122.820 0.012 0.000 2.169 29 A HA 0.116 4.436 4.320 -0.000 0.000 0.212 29 A C 1.703 179.316 177.584 0.048 0.000 1.153 29 A CA 0.519 52.569 52.037 0.021 0.000 0.756 29 A CB 0.350 19.349 19.000 -0.003 0.000 0.813 29 A HN 0.193 nan 8.150 nan 0.000 0.471 30 V N -0.538 119.391 119.914 0.025 0.000 3.528 30 V HA 0.107 4.227 4.120 -0.000 0.000 0.294 30 V C 0.490 176.578 176.094 -0.010 0.000 1.404 30 V CA -0.015 62.299 62.300 0.022 0.000 1.065 30 V CB -0.528 31.297 31.823 0.004 0.000 0.904 30 V HN 0.463 nan 8.190 nan 0.000 0.435 31 E N 2.394 122.559 120.200 -0.059 0.000 2.481 31 E HA -0.009 4.341 4.350 -0.000 0.000 0.263 31 E C -0.029 176.380 176.600 -0.318 0.000 0.992 31 E CA 0.579 56.832 56.400 -0.245 0.000 0.938 31 E CB 0.346 29.829 29.700 -0.362 0.000 0.933 31 E HN 0.385 nan 8.360 nan 0.000 0.453 32 E N 3.427 123.399 120.200 -0.380 0.000 2.166 32 E HA 0.298 4.647 4.350 -0.000 0.000 0.275 32 E C -0.744 175.596 176.600 -0.433 0.000 0.941 32 E CA -0.449 55.845 56.400 -0.176 0.000 0.784 32 E CB 0.824 30.502 29.700 -0.037 0.000 1.115 32 E HN 0.358 nan 8.360 nan 0.000 0.399 33 F N 0.767 120.761 119.950 0.073 0.000 2.556 33 F HA 0.335 4.862 4.527 -0.000 0.000 0.327 33 F C 0.669 176.514 175.800 0.075 0.000 1.059 33 F CA -0.866 57.084 58.000 -0.083 0.000 0.953 33 F CB 1.506 40.245 39.000 -0.435 0.000 1.227 33 F HN 0.120 nan 8.300 nan 0.000 0.478 34 D N 0.409 120.942 120.400 0.222 0.000 2.198 34 D HA 0.186 4.826 4.640 -0.000 0.000 0.247 34 D C -1.073 175.299 176.300 0.120 0.000 1.010 34 D CA -0.501 53.590 54.000 0.152 0.000 0.880 34 D CB 1.436 42.289 40.800 0.088 0.000 1.209 34 D HN 0.368 nan 8.370 nan 0.000 0.451 35 D N 0.124 120.586 120.400 0.104 0.000 2.533 35 D HA 0.288 4.928 4.640 -0.000 0.000 0.236 35 D C 1.564 177.884 176.300 0.033 0.000 1.137 35 D CA 1.105 55.145 54.000 0.067 0.000 0.867 35 D CB 0.565 41.396 40.800 0.053 0.000 1.170 35 D HN 0.690 nan 8.370 nan 0.000 0.474 36 G N 2.063 110.868 108.800 0.008 0.000 2.258 36 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.233 36 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.233 36 G C 0.248 175.132 174.900 -0.026 0.000 1.006 36 G CA -0.191 44.903 45.100 -0.010 0.000 0.620 36 G HN 0.547 nan 8.290 nan 0.000 0.511 37 E N 1.562 121.751 120.200 -0.018 0.000 2.384 37 E HA 0.281 4.631 4.350 -0.000 0.000 0.266 37 E C 0.098 176.630 176.600 -0.114 0.000 1.012 37 E CA 0.001 56.379 56.400 -0.036 0.000 0.901 37 E CB 0.520 30.235 29.700 0.026 0.000 0.967 37 E HN 0.073 nan 8.360 nan 0.000 0.435 38 K N 2.155 122.476 120.400 -0.131 0.000 2.276 38 K HA 0.243 4.563 4.320 -0.000 0.000 0.283 38 K C -0.292 176.126 176.600 -0.304 0.000 1.044 38 K CA -0.310 55.857 56.287 -0.199 0.000 0.944 38 K CB 1.106 33.499 32.500 -0.179 0.000 1.012 38 K HN 0.371 nan 8.250 nan 0.000 0.472 39 V N -0.180 119.510 119.914 -0.373 0.000 2.841 39 V HA 0.425 4.545 4.120 -0.000 0.000 0.310 39 V C -0.629 175.242 176.094 -0.373 0.000 1.090 39 V CA -1.106 60.921 62.300 -0.455 0.000 0.930 39 V CB 1.492 32.945 31.823 -0.617 0.000 1.014 39 V HN 0.758 nan 8.190 nan 0.000 0.425 40 H N 3.470 122.454 119.070 -0.145 0.000 2.580 40 H HA 0.647 5.203 4.556 -0.000 0.000 0.322 40 H C -0.794 174.489 175.328 -0.075 0.000 1.082 40 H CA -0.385 55.611 56.048 -0.086 0.000 1.383 40 H CB 1.595 31.340 29.762 -0.030 0.000 1.450 40 H HN 0.531 nan 8.280 nan 0.000 0.505 41 L N 3.870 125.119 121.223 0.044 0.000 2.264 41 L HA 0.336 4.676 4.340 -0.000 0.000 0.289 41 L C -0.270 176.754 176.870 0.257 0.000 1.044 41 L CA -0.199 54.642 54.840 0.001 0.000 0.807 41 L CB 0.790 42.576 42.059 -0.454 0.000 1.192 41 L HN 0.522 nan 8.230 nan 0.000 0.425 42 K N 4.020 124.704 120.400 0.474 0.000 2.616 42 K HA 0.462 4.782 4.320 -0.000 0.000 0.255 42 K C -1.173 175.654 176.600 0.378 0.000 0.995 42 K CA -0.283 56.251 56.287 0.412 0.000 0.860 42 K CB 0.833 33.462 32.500 0.216 0.000 1.264 42 K HN 0.419 nan 8.250 nan 0.000 0.451 43 I N 2.774 123.436 120.570 0.154 0.000 2.648 43 I HA 0.039 4.209 4.170 -0.000 0.000 0.284 43 I C 0.313 176.541 176.117 0.185 0.000 1.153 43 I CA 0.123 61.385 61.300 -0.064 0.000 1.426 43 I CB 0.573 38.297 38.000 -0.461 0.000 1.381 43 I HN 0.609 nan 8.210 nan 0.000 0.571 44 D N 8.958 129.621 120.400 0.439 0.000 2.347 44 D HA 0.181 4.821 4.640 -0.000 0.000 0.235 44 D C -1.715 174.663 176.300 0.130 0.000 1.149 44 D CA -2.094 52.017 54.000 0.185 0.000 0.850 44 D CB 1.742 42.574 40.800 0.054 0.000 1.061 44 D HN 0.184 nan 8.370 nan 0.000 0.487 45 P HA -0.129 nan 4.420 nan 0.000 0.217 45 P C 0.952 178.270 177.300 0.029 0.000 1.148 45 P CA 1.058 64.173 63.100 0.026 0.000 0.834 45 P CB 0.374 32.082 31.700 0.013 0.000 0.783 46 S N -1.724 113.997 115.700 0.034 0.000 2.501 46 S HA 0.042 4.512 4.470 -0.000 0.000 0.220 46 S C 0.793 175.411 174.600 0.030 0.000 0.997 46 S CA 0.271 58.485 58.200 0.023 0.000 0.919 46 S CB -0.086 63.122 63.200 0.013 0.000 0.778 46 S HN -0.073 nan 8.310 nan 0.000 0.523 47 V N 3.709 123.658 119.914 0.059 0.000 2.318 47 V HA 0.213 4.333 4.120 -0.000 0.000 0.271 47 V C -1.768 174.408 176.094 0.136 0.000 1.030 47 V CA -1.628 60.712 62.300 0.066 0.000 0.844 47 V CB 1.032 32.832 31.823 -0.038 0.000 1.015 47 V HN 0.110 nan 8.190 nan 0.000 0.460 48 P HA -0.091 nan 4.420 nan 0.000 0.214 48 P C 0.438 177.774 177.300 0.060 0.000 1.163 48 P CA 1.206 64.334 63.100 0.047 0.000 0.883 48 P CB 0.183 31.898 31.700 0.026 0.000 0.788 49 N N -1.311 117.445 118.700 0.093 0.000 2.413 49 N HA 0.249 4.989 4.740 -0.000 0.000 0.266 49 N C 1.244 176.869 175.510 0.191 0.000 1.238 49 N CA 0.622 53.731 53.050 0.099 0.000 0.972 49 N CB -0.307 38.225 38.487 0.076 0.000 1.210 49 N HN 0.156 nan 8.380 nan 0.000 0.547 50 G N -0.155 108.730 108.800 0.142 0.000 2.168 50 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.257 50 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.257 50 G C 0.219 175.204 174.900 0.141 0.000 0.997 50 G CA 0.358 45.580 45.100 0.203 0.000 0.708 50 G HN 0.549 nan 8.290 nan 0.000 0.520 51 R N -0.927 119.502 120.500 -0.118 0.000 2.580 51 R HA 0.672 5.012 4.340 -0.000 0.000 0.267 51 R C 0.616 176.807 176.300 -0.181 0.000 1.125 51 R CA 0.283 56.088 56.100 -0.492 0.000 1.188 51 R CB 0.297 30.264 30.300 -0.556 0.000 1.155 51 R HN 0.442 nan 8.270 nan 0.000 0.586 52 F N -2.818 117.093 119.950 -0.065 0.000 2.679 52 F HA 0.350 4.877 4.527 -0.000 0.000 0.341 52 F C 0.094 175.949 175.800 0.091 0.000 1.095 52 F CA -1.441 56.613 58.000 0.090 0.000 1.004 52 F CB 0.245 39.351 39.000 0.176 0.000 1.388 52 F HN 0.268 nan 8.300 nan 0.000 0.505 53 H N 2.271 121.576 119.070 0.392 0.000 2.975 53 H HA 0.192 4.748 4.556 -0.000 0.000 0.303 53 H C -1.947 173.409 175.328 0.048 0.000 1.023 53 H CA -1.629 54.463 56.048 0.072 0.000 1.473 53 H CB 1.512 31.210 29.762 -0.107 0.000 1.498 53 H HN 0.280 nan 8.280 nan 0.000 0.549 54 P HA -0.207 nan 4.420 nan 0.000 0.218 54 P C 1.452 178.814 177.300 0.104 0.000 1.150 54 P CA 1.591 64.685 63.100 -0.011 0.000 0.841 54 P CB 0.111 31.718 31.700 -0.156 0.000 0.784 55 R N -1.837 118.723 120.500 0.100 0.000 2.170 55 R HA -0.129 4.211 4.340 -0.000 0.000 0.242 55 R C 1.349 177.598 176.300 -0.086 0.000 1.145 55 R CA 1.150 57.174 56.100 -0.127 0.000 0.984 55 R CB -0.595 29.432 30.300 -0.456 0.000 0.869 55 R HN 0.246 nan 8.270 nan 0.000 0.455 56 F N 0.485 120.569 119.950 0.224 0.000 2.773 56 F HA 0.117 4.644 4.527 0.000 0.000 0.304 56 F C 0.349 176.203 175.800 0.091 0.000 1.129 56 F CA -0.814 57.233 58.000 0.078 0.000 1.378 56 F CB -0.466 38.495 39.000 -0.065 0.000 1.095 56 F HN -0.225 nan 8.300 nan 0.000 0.565 57 D N -0.021 120.622 120.400 0.405 0.000 2.458 57 D HA 0.377 5.017 4.640 -0.000 0.000 0.243 57 D C 1.340 177.753 176.300 0.187 0.000 1.146 57 D CA 1.519 55.739 54.000 0.366 0.000 0.877 57 D CB 0.819 41.774 40.800 0.259 0.000 1.176 57 D HN 0.374 nan 8.370 nan 0.000 0.461 58 G N 2.366 111.250 108.800 0.141 0.000 2.232 58 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.226 58 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.226 58 G C 0.469 175.406 174.900 0.062 0.000 0.996 58 G CA -0.298 44.850 45.100 0.080 0.000 0.626 58 G HN 0.500 nan 8.290 nan 0.000 0.509 59 Q N 0.700 120.527 119.800 0.044 0.000 2.454 59 Q HA 0.492 4.832 4.340 -0.000 0.000 0.247 59 Q C -0.274 175.726 176.000 0.000 0.000 1.028 59 Q CA 0.877 56.679 55.803 -0.001 0.000 0.910 59 Q CB 0.773 29.465 28.738 -0.075 0.000 1.276 59 Q HN 0.279 nan 8.270 nan 0.000 0.489 60 T N 1.207 115.750 114.554 -0.017 0.000 2.963 60 T HA 0.512 4.862 4.350 -0.000 0.000 0.328 60 T C -0.029 174.600 174.700 -0.118 0.000 1.048 60 T CA -0.551 61.527 62.100 -0.037 0.000 1.033 60 T CB 1.095 69.982 68.868 0.030 0.000 1.010 60 T HN 0.641 nan 8.240 nan 0.000 0.469 61 G N 1.403 110.097 108.800 -0.176 0.000 2.671 61 G HA2 0.684 4.644 3.960 -0.000 0.000 0.275 61 G HA3 0.684 4.644 3.960 -0.000 0.000 0.275 61 G C -0.820 173.974 174.900 -0.177 0.000 1.368 61 G CA -0.610 44.383 45.100 -0.178 0.000 1.044 61 G HN 0.510 nan 8.290 nan 0.000 0.543 62 T N 0.250 114.713 114.554 -0.151 0.000 2.840 62 T HA 0.388 4.738 4.350 -0.000 0.000 0.287 62 T C -0.160 174.474 174.700 -0.111 0.000 0.991 62 T CA -0.244 61.780 62.100 -0.127 0.000 0.964 62 T CB 1.633 70.448 68.868 -0.088 0.000 0.954 62 T HN 0.323 nan 8.240 nan 0.000 0.438 63 V N 4.352 124.196 119.914 -0.117 0.000 2.493 63 V HA 0.108 4.228 4.120 -0.000 0.000 0.292 63 V C 0.542 176.640 176.094 0.008 0.000 1.016 63 V CA 0.426 62.694 62.300 -0.055 0.000 1.097 63 V CB 0.257 32.049 31.823 -0.051 0.000 0.947 63 V HN 0.788 nan 8.190 nan 0.000 0.479 64 E N 4.410 124.628 120.200 0.030 0.000 3.651 64 E HA 0.471 4.821 4.350 -0.000 0.000 0.220 64 E C 0.459 177.089 176.600 0.049 0.000 1.222 64 E CA 0.443 56.860 56.400 0.028 0.000 1.114 64 E CB 1.152 30.851 29.700 -0.002 0.000 1.278 64 E HN 0.993 nan 8.360 nan 0.000 0.412 65 G N 2.128 110.979 108.800 0.085 0.000 2.685 65 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.387 65 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.387 65 G C -0.487 174.459 174.900 0.076 0.000 1.324 65 G CA -0.293 44.849 45.100 0.069 0.000 0.878 65 G HN 0.344 nan 8.290 nan 0.000 0.527 66 K N -1.486 118.914 120.400 -0.000 0.000 2.469 66 K HA 0.825 5.145 4.320 -0.000 0.000 0.268 66 K C -0.694 175.871 176.600 -0.059 0.000 1.027 66 K CA -1.056 55.187 56.287 -0.072 0.000 0.893 66 K CB 1.959 34.282 32.500 -0.293 0.000 1.460 66 K HN 0.737 nan 8.250 nan 0.000 0.449 67 Q N 0.293 120.053 119.800 -0.067 0.000 2.414 67 Q HA 0.382 4.722 4.340 -0.000 0.000 0.256 67 Q C -0.172 175.801 176.000 -0.046 0.000 0.974 67 Q CA 0.320 56.101 55.803 -0.036 0.000 0.723 67 Q CB 1.287 30.022 28.738 -0.006 0.000 1.281 67 Q HN 0.987 nan 8.270 nan 0.000 0.470 68 G N 3.237 112.006 108.800 -0.050 0.000 2.527 68 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.268 68 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.268 68 G C 0.156 175.006 174.900 -0.083 0.000 1.175 68 G CA 0.286 45.359 45.100 -0.046 0.000 0.962 68 G HN 0.676 nan 8.290 nan 0.000 0.560 69 D N 1.550 121.911 120.400 -0.065 0.000 2.333 69 D HA 0.389 5.029 4.640 -0.000 0.000 0.208 69 D C 1.642 177.865 176.300 -0.130 0.000 0.984 69 D CA 1.056 55.000 54.000 -0.093 0.000 0.873 69 D CB -0.077 40.707 40.800 -0.027 0.000 0.935 69 D HN 0.823 nan 8.370 nan 0.000 0.521 70 A N 0.154 122.939 122.820 -0.058 0.000 2.313 70 A HA 0.366 4.686 4.320 -0.000 0.000 0.261 70 A C -0.608 176.926 177.584 -0.084 0.000 1.090 70 A CA -0.138 51.913 52.037 0.024 0.000 0.807 70 A CB 0.240 19.291 19.000 0.086 0.000 1.055 70 A HN -0.020 nan 8.150 nan 0.000 0.492 71 Y N -0.124 120.228 120.300 0.087 0.000 2.496 71 Y HA 0.422 4.972 4.550 -0.000 0.000 0.331 71 Y C 0.539 176.457 175.900 0.029 0.000 1.140 71 Y CA -0.269 57.867 58.100 0.061 0.000 1.166 71 Y CB 1.664 40.161 38.460 0.062 0.000 1.249 71 Y HN 0.490 nan 8.280 nan 0.000 0.479 72 K N 2.235 122.737 120.400 0.170 0.000 2.347 72 K HA 0.473 4.793 4.320 -0.000 0.000 0.262 72 K C -1.486 175.139 176.600 0.041 0.000 1.052 72 K CA -0.461 55.871 56.287 0.075 0.000 0.946 72 K CB 1.151 33.675 32.500 0.041 0.000 1.220 72 K HN 0.314 nan 8.250 nan 0.000 0.450 73 V N 2.933 122.837 119.914 -0.016 0.000 2.394 73 V HA 0.140 4.260 4.120 -0.000 0.000 0.282 73 V C -0.253 175.763 176.094 -0.130 0.000 1.031 73 V CA -0.917 61.328 62.300 -0.091 0.000 0.881 73 V CB 1.456 33.186 31.823 -0.156 0.000 0.982 73 V HN 0.596 nan 8.190 nan 0.000 0.451 74 D N 5.021 125.349 120.400 -0.120 0.000 2.277 74 D HA 0.592 5.232 4.640 -0.000 0.000 0.249 74 D C 0.009 176.213 176.300 -0.161 0.000 1.134 74 D CA 0.153 54.075 54.000 -0.129 0.000 0.863 74 D CB 1.512 42.258 40.800 -0.090 0.000 1.143 74 D HN 0.612 nan 8.370 nan 0.000 0.458 75 I N -1.977 118.473 120.570 -0.200 0.000 3.322 75 I HA 0.705 4.875 4.170 -0.000 0.000 0.313 75 I C -1.108 174.908 176.117 -0.170 0.000 1.129 75 I CA -1.168 60.009 61.300 -0.206 0.000 0.963 75 I CB 2.081 39.897 38.000 -0.306 0.000 1.273 75 I HN -0.056 nan 8.210 nan 0.000 0.473 76 V N 1.986 121.821 119.914 -0.131 0.000 2.409 76 V HA 0.293 4.413 4.120 -0.000 0.000 0.290 76 V C -1.064 174.997 176.094 -0.056 0.000 1.017 76 V CA -0.252 61.996 62.300 -0.086 0.000 0.841 76 V CB 1.157 32.947 31.823 -0.056 0.000 1.003 76 V HN 0.725 nan 8.190 nan 0.000 0.426 77 D N 4.061 124.437 120.400 -0.039 0.000 2.365 77 D HA 0.476 5.116 4.640 -0.000 0.000 0.237 77 D C 1.051 177.370 176.300 0.031 0.000 1.190 77 D CA 1.635 55.660 54.000 0.040 0.000 0.867 77 D CB 1.211 42.082 40.800 0.118 0.000 1.050 77 D HN 0.789 nan 8.370 nan 0.000 0.491 78 G N 4.069 112.886 108.800 0.029 0.000 2.677 78 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.321 78 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.321 78 G C 0.914 175.817 174.900 0.005 0.000 1.181 78 G CA 0.440 45.550 45.100 0.018 0.000 0.965 78 G HN 0.818 nan 8.290 nan 0.000 0.548 79 G N 0.404 109.206 108.800 0.003 0.000 3.192 79 G HA2 0.485 4.445 3.960 -0.000 0.000 0.239 79 G HA3 0.485 4.445 3.960 -0.000 0.000 0.239 79 G C 0.442 175.336 174.900 -0.009 0.000 1.084 79 G CA 1.114 46.211 45.100 -0.004 0.000 0.784 79 G HN 0.694 nan 8.290 nan 0.000 0.540 80 K N 1.435 121.831 120.400 -0.007 0.000 2.185 80 K HA 0.341 4.661 4.320 -0.000 0.000 0.269 80 K C -0.468 176.112 176.600 -0.034 0.000 0.987 80 K CA -0.455 55.824 56.287 -0.014 0.000 0.865 80 K CB 1.089 33.587 32.500 -0.002 0.000 1.090 80 K HN 0.081 nan 8.250 nan 0.000 0.450 81 E N 3.629 123.805 120.200 -0.040 0.000 2.316 81 E HA 0.129 4.479 4.350 -0.000 0.000 0.275 81 E C -0.817 175.738 176.600 -0.075 0.000 1.029 81 E CA 0.054 56.417 56.400 -0.061 0.000 0.871 81 E CB 1.227 30.897 29.700 -0.049 0.000 1.022 81 E HN 0.350 nan 8.360 nan 0.000 0.418 82 K N 1.458 121.784 120.400 -0.124 0.000 2.482 82 K HA 0.432 4.752 4.320 -0.000 0.000 0.257 82 K C -0.965 175.531 176.600 -0.173 0.000 0.969 82 K CA -0.785 55.414 56.287 -0.148 0.000 0.842 82 K CB 2.344 34.712 32.500 -0.218 0.000 1.359 82 K HN 0.270 nan 8.250 nan 0.000 0.441 83 T N 1.849 116.322 114.554 -0.134 0.000 2.792 83 T HA 0.497 4.847 4.350 -0.000 0.000 0.280 83 T C -0.306 174.324 174.700 -0.116 0.000 0.990 83 T CA -0.557 61.475 62.100 -0.114 0.000 0.960 83 T CB 0.483 69.317 68.868 -0.057 0.000 0.939 83 T HN 0.311 nan 8.240 nan 0.000 0.439 84 I N 3.913 124.401 120.570 -0.137 0.000 2.404 84 I HA 0.395 4.565 4.170 -0.000 0.000 0.293 84 I C -0.299 175.824 176.117 0.009 0.000 0.992 84 I CA -1.061 60.186 61.300 -0.089 0.000 1.149 84 I CB 1.522 39.388 38.000 -0.222 0.000 1.315 84 I HN 0.358 nan 8.210 nan 0.000 0.446 85 I N 7.157 127.775 120.570 0.080 0.000 2.337 85 I HA 0.356 4.526 4.170 -0.000 0.000 0.291 85 I C -0.111 176.116 176.117 0.183 0.000 1.046 85 I CA -0.150 61.218 61.300 0.113 0.000 1.324 85 I CB 1.025 39.085 38.000 0.100 0.000 1.409 85 I HN 0.242 nan 8.210 nan 0.000 0.494 86 V N 6.521 126.563 119.914 0.214 0.000 2.969 86 V HA 0.525 4.645 4.120 -0.000 0.000 0.304 86 V C -0.075 176.223 176.094 0.340 0.000 1.192 86 V CA -0.406 62.078 62.300 0.307 0.000 0.962 86 V CB 2.617 34.664 31.823 0.373 0.000 1.045 86 V HN 0.906 nan 8.190 nan 0.000 0.428 87 T N 3.404 118.177 114.554 0.365 0.000 2.913 87 T HA 0.623 4.973 4.350 -0.000 0.000 0.287 87 T C 1.405 176.317 174.700 0.353 0.000 1.008 87 T CA 0.179 62.491 62.100 0.353 0.000 1.067 87 T CB 1.612 70.631 68.868 0.253 0.000 0.996 87 T HN 1.584 nan 8.240 nan 0.000 0.513 88 A N 2.019 125.081 122.820 0.404 0.000 1.958 88 A HA -0.015 4.305 4.320 -0.000 0.000 0.221 88 A C 2.639 180.341 177.584 0.197 0.000 1.178 88 A CA 2.183 54.447 52.037 0.378 0.000 0.642 88 A CB -1.616 17.633 19.000 0.415 0.000 0.816 88 A HN 1.417 nan 8.150 nan 0.000 0.453 89 A N -1.538 121.313 122.820 0.052 0.000 2.093 89 A HA -0.218 4.102 4.320 -0.000 0.000 0.222 89 A C 1.628 179.027 177.584 -0.310 0.000 1.162 89 A CA 1.707 53.639 52.037 -0.175 0.000 0.655 89 A CB -0.725 18.071 19.000 -0.340 0.000 0.805 89 A HN 0.728 nan 8.150 nan 0.000 0.461 90 H N -1.914 117.254 119.070 0.163 0.000 2.581 90 H HA 0.468 5.024 4.556 -0.000 0.000 0.275 90 H C -0.488 174.963 175.328 0.205 0.000 1.126 90 H CA -0.118 56.044 56.048 0.189 0.000 1.097 90 H CB 0.026 29.927 29.762 0.231 0.000 1.626 90 H HN 0.321 nan 8.280 nan 0.000 0.565 91 L N 1.198 122.536 121.223 0.193 0.000 2.354 91 L HA 0.582 4.922 4.340 -0.000 0.000 0.264 91 L C -0.174 176.762 176.870 0.110 0.000 1.008 91 L CA -1.036 53.835 54.840 0.051 0.000 0.819 91 L CB 2.091 44.006 42.059 -0.239 0.000 1.339 91 L HN -0.120 nan 8.230 nan 0.000 0.420 92 R N 1.486 122.023 120.500 0.061 0.000 2.651 92 R HA 0.465 4.805 4.340 -0.000 0.000 0.278 92 R C -0.947 175.403 176.300 0.083 0.000 1.010 92 R CA -0.935 55.261 56.100 0.160 0.000 0.896 92 R CB 2.197 32.607 30.300 0.184 0.000 1.211 92 R HN 0.582 nan 8.270 nan 0.000 0.456 93 R N 1.304 121.916 120.500 0.185 0.000 2.590 93 R HA 0.021 4.361 4.340 -0.000 0.000 0.274 93 R C 0.342 176.633 176.300 -0.014 0.000 1.061 93 R CA 0.047 56.200 56.100 0.088 0.000 1.081 93 R CB 0.706 31.107 30.300 0.169 0.000 0.984 93 R HN 0.474 nan 8.270 nan 0.000 0.448 94 Q N 2.843 122.525 119.800 -0.196 0.000 2.304 94 Q HA 0.030 4.370 4.340 -0.000 0.000 0.260 94 Q C -0.799 175.196 176.000 -0.009 0.000 0.965 94 Q CA 0.121 55.790 55.803 -0.224 0.000 0.898 94 Q CB 0.639 29.138 28.738 -0.397 0.000 1.196 94 Q HN 0.547 nan 8.270 nan 0.000 0.402 95 E N 0.000 120.253 120.200 0.088 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.440 56.400 0.066 0.000 0.976 95 E CB 0.000 29.719 29.700 0.032 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440