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 3cd6_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 -1.000 114.698 115.700 -0.003 0.000 2.446 2 S HA 0.250 4.720 4.470 -0.000 0.000 0.225 2 S C 0.753 175.351 174.600 -0.003 0.000 1.016 2 S CA 0.917 59.115 58.200 -0.003 0.000 0.943 2 S CB -0.172 63.026 63.200 -0.004 0.000 0.786 2 S HN 0.698 nan 8.310 nan 0.000 0.508 3 S N 0.430 116.128 115.700 -0.004 0.000 2.661 3 S HA 0.636 5.106 4.470 -0.000 0.000 0.285 3 S C -0.688 173.912 174.600 -0.001 0.000 1.138 3 S CA -0.873 57.325 58.200 -0.003 0.000 0.855 3 S CB 1.382 64.579 63.200 -0.006 0.000 1.136 3 S HN 0.105 nan 8.310 nan 0.000 0.484 4 N N -0.033 118.668 118.700 0.002 0.000 2.480 4 N HA 0.328 5.068 4.740 -0.000 0.000 0.281 4 N C 0.235 175.754 175.510 0.016 0.000 1.381 4 N CA -0.054 53.001 53.050 0.008 0.000 0.903 4 N CB 0.437 38.929 38.487 0.008 0.000 1.274 4 N HN 0.885 nan 8.380 nan 0.000 0.505 5 G N 0.317 109.120 108.800 0.005 0.000 2.599 5 G HA2 0.209 4.169 3.960 -0.000 0.000 0.264 5 G HA3 0.209 4.169 3.960 -0.000 0.000 0.264 5 G C -1.353 173.544 174.900 -0.004 0.000 1.200 5 G CA -0.836 44.265 45.100 0.001 0.000 0.896 5 G HN 0.099 nan 8.290 nan 0.000 0.536 6 P HA -0.003 nan 4.420 nan 0.000 0.218 6 P C 1.273 178.426 177.300 -0.244 0.000 1.149 6 P CA 0.768 63.765 63.100 -0.172 0.000 0.817 6 P CB 0.157 31.722 31.700 -0.226 0.000 0.785 7 L N -0.698 120.434 121.223 -0.151 0.000 2.783 7 L HA 0.165 4.505 4.340 -0.000 0.000 0.236 7 L C 0.931 177.752 176.870 -0.082 0.000 1.225 7 L CA -0.191 54.571 54.840 -0.131 0.000 1.026 7 L CB -0.564 41.429 42.059 -0.110 0.000 1.314 7 L HN 0.046 nan 8.230 nan 0.000 0.489 8 E N 1.450 121.611 120.200 -0.064 0.000 2.289 8 E HA 0.172 4.522 4.350 -0.000 0.000 0.278 8 E C 0.905 177.485 176.600 -0.034 0.000 1.032 8 E CA 0.539 56.917 56.400 -0.037 0.000 0.854 8 E CB 1.331 31.019 29.700 -0.020 0.000 1.046 8 E HN 0.393 nan 8.360 nan 0.000 0.409 9 G N 3.869 112.653 108.800 -0.028 0.000 2.179 9 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.257 9 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.257 9 G C 0.596 175.479 174.900 -0.028 0.000 1.010 9 G CA 0.947 46.033 45.100 -0.022 0.000 0.736 9 G HN 0.658 nan 8.290 nan 0.000 0.513 10 T N -2.932 111.598 114.554 -0.041 0.000 3.214 10 T HA 0.389 4.739 4.350 -0.000 0.000 0.264 10 T C 1.649 176.324 174.700 -0.041 0.000 1.012 10 T CA 0.671 62.742 62.100 -0.048 0.000 0.901 10 T CB 0.474 69.294 68.868 -0.080 0.000 1.070 10 T HN 0.472 nan 8.240 nan 0.000 0.561 11 R N 1.274 121.756 120.500 -0.031 0.000 2.097 11 R HA -0.073 4.267 4.340 -0.000 0.000 0.236 11 R C 2.474 178.762 176.300 -0.021 0.000 1.135 11 R CA 2.216 58.301 56.100 -0.025 0.000 0.934 11 R CB -1.102 29.187 30.300 -0.019 0.000 0.846 11 R HN 0.497 nan 8.270 nan 0.000 0.431 12 G N 1.320 110.111 108.800 -0.016 0.000 2.404 12 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.215 12 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.215 12 G C 1.364 176.258 174.900 -0.010 0.000 1.174 12 G CA 1.108 46.202 45.100 -0.011 0.000 0.780 12 G HN 0.546 nan 8.290 nan 0.000 0.537 13 K N 0.042 120.435 120.400 -0.012 0.000 2.211 13 K HA 0.176 4.496 4.320 -0.000 0.000 0.203 13 K C 1.645 178.233 176.600 -0.020 0.000 1.050 13 K CA 0.780 57.063 56.287 -0.008 0.000 0.945 13 K CB -0.212 32.287 32.500 -0.002 0.000 0.732 13 K HN 0.316 nan 8.250 nan 0.000 0.451 14 L N 0.867 122.069 121.223 -0.035 0.000 2.791 14 L HA 0.279 4.619 4.340 -0.000 0.000 0.239 14 L C 0.027 176.878 176.870 -0.031 0.000 1.203 14 L CA -0.310 54.502 54.840 -0.047 0.000 1.002 14 L CB 0.160 42.174 42.059 -0.076 0.000 1.295 14 L HN 0.171 nan 8.230 nan 0.000 0.504 15 K N 0.591 120.980 120.400 -0.018 0.000 2.375 15 K HA 0.360 4.680 4.320 -0.000 0.000 0.249 15 K C -0.640 175.958 176.600 -0.004 0.000 0.942 15 K CA -0.606 55.674 56.287 -0.012 0.000 0.806 15 K CB 2.163 34.656 32.500 -0.012 0.000 1.227 15 K HN -0.014 nan 8.250 nan 0.000 0.430 16 N N 1.561 120.260 118.700 -0.002 0.000 2.495 16 N HA 0.162 4.902 4.740 -0.000 0.000 0.280 16 N C -1.126 174.384 175.510 0.001 0.000 1.168 16 N CA -0.608 52.443 53.050 0.002 0.000 0.978 16 N CB 0.951 39.440 38.487 0.003 0.000 1.191 16 N HN 0.246 nan 8.380 nan 0.000 0.497 17 K N 1.598 122.000 120.400 0.003 0.000 2.270 17 K HA 0.168 4.488 4.320 -0.000 0.000 0.276 17 K C -1.718 174.883 176.600 0.001 0.000 1.023 17 K CA -1.668 54.620 56.287 0.002 0.000 0.955 17 K CB 0.857 33.358 32.500 0.003 0.000 0.975 17 K HN 0.268 nan 8.250 nan 0.000 0.471 18 P HA -0.254 nan 4.420 nan 0.000 0.219 18 P C 0.308 177.608 177.300 0.001 0.000 1.153 18 P CA 1.557 64.657 63.100 0.000 0.000 0.865 18 P CB 0.229 31.929 31.700 -0.000 0.000 0.788 19 R N -1.175 119.326 120.500 0.001 0.000 2.275 19 R HA 0.007 4.347 4.340 -0.000 0.000 0.199 19 R C 0.757 177.059 176.300 0.003 0.000 0.989 19 R CA 0.713 56.815 56.100 0.002 0.000 1.016 19 R CB -0.154 30.147 30.300 0.002 0.000 0.918 19 R HN 0.292 nan 8.270 nan 0.000 0.473 20 D N 0.443 120.845 120.400 0.003 0.000 2.388 20 D HA 0.015 4.655 4.640 -0.000 0.000 0.221 20 D C 0.419 176.722 176.300 0.004 0.000 1.133 20 D CA -0.012 53.991 54.000 0.004 0.000 0.831 20 D CB 0.506 41.310 40.800 0.006 0.000 0.962 20 D HN 0.083 nan 8.370 nan 0.000 0.502 21 R N 0.616 121.118 120.500 0.003 0.000 2.747 21 R HA 0.326 4.666 4.340 -0.000 0.000 0.278 21 R C 0.863 177.164 176.300 0.002 0.000 1.153 21 R CA 0.644 56.745 56.100 0.002 0.000 1.206 21 R CB 0.357 30.657 30.300 0.001 0.000 1.161 21 R HN 0.179 nan 8.270 nan 0.000 0.589 22 G N 0.148 108.949 108.800 0.001 0.000 2.752 22 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.234 22 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.234 22 G C -0.731 174.170 174.900 0.002 0.000 1.367 22 G CA -0.182 44.919 45.100 0.001 0.000 0.879 22 G HN 0.618 nan 8.290 nan 0.000 0.563 23 T N 1.476 116.031 114.554 0.001 0.000 2.867 23 T HA 0.442 4.792 4.350 -0.000 0.000 0.297 23 T C 0.991 175.691 174.700 -0.001 0.000 0.989 23 T CA 0.691 62.791 62.100 0.001 0.000 1.159 23 T CB 0.748 69.617 68.868 0.001 0.000 0.928 23 T HN 0.838 nan 8.240 nan 0.000 0.538 24 S N 4.076 119.774 115.700 -0.004 0.000 2.592 24 S HA 0.284 4.754 4.470 -0.000 0.000 0.271 24 S C -1.911 172.685 174.600 -0.006 0.000 1.326 24 S CA -1.048 57.148 58.200 -0.006 0.000 1.024 24 S CB 0.210 63.401 63.200 -0.015 0.000 0.921 24 S HN 0.505 nan 8.310 nan 0.000 0.527 25 P HA 0.219 nan 4.420 nan 0.000 0.271 25 P C -1.998 175.299 177.300 -0.005 0.000 1.220 25 P CA -1.008 62.090 63.100 -0.003 0.000 0.768 25 P CB 0.134 31.833 31.700 -0.001 0.000 0.848 26 P HA -0.164 nan 4.420 nan 0.000 0.222 26 P C 1.513 178.811 177.300 -0.004 0.000 1.147 26 P CA 0.781 63.879 63.100 -0.003 0.000 0.790 26 P CB 0.174 31.873 31.700 -0.002 0.000 0.780 27 Q N 1.199 120.996 119.800 -0.006 0.000 2.077 27 Q HA -0.218 4.122 4.340 -0.000 0.000 0.206 27 Q C 2.087 178.078 176.000 -0.015 0.000 0.989 27 Q CA 1.901 57.697 55.803 -0.012 0.000 0.853 27 Q CB -0.534 28.197 28.738 -0.012 0.000 0.907 27 Q HN 0.290 nan 8.270 nan 0.000 0.418 28 R N -1.135 119.363 120.500 -0.002 0.000 2.299 28 R HA 0.255 4.595 4.340 -0.000 0.000 0.197 28 R C 1.489 177.809 176.300 0.033 0.000 0.971 28 R CA 0.783 56.892 56.100 0.015 0.000 1.030 28 R CB -0.049 30.271 30.300 0.034 0.000 0.932 28 R HN 0.176 nan 8.270 nan 0.000 0.477 29 A N 1.280 124.111 122.820 0.018 0.000 2.195 29 A HA 0.116 4.436 4.320 -0.000 0.000 0.210 29 A C 1.735 179.352 177.584 0.056 0.000 1.165 29 A CA 0.525 52.581 52.037 0.031 0.000 0.806 29 A CB 0.367 19.371 19.000 0.006 0.000 0.847 29 A HN 0.246 nan 8.150 nan 0.000 0.482 30 V N -3.058 116.874 119.914 0.030 0.000 3.432 30 V HA 0.259 4.379 4.120 -0.000 0.000 0.298 30 V C 0.242 176.328 176.094 -0.013 0.000 1.464 30 V CA -0.021 62.295 62.300 0.026 0.000 1.046 30 V CB -0.485 31.343 31.823 0.008 0.000 0.887 30 V HN 0.259 nan 8.190 nan 0.000 0.441 31 E N 2.864 123.021 120.200 -0.072 0.000 2.493 31 E HA 0.061 4.411 4.350 -0.000 0.000 0.255 31 E C 0.073 176.417 176.600 -0.427 0.000 0.999 31 E CA 0.426 56.660 56.400 -0.278 0.000 0.934 31 E CB 0.249 29.727 29.700 -0.369 0.000 0.940 31 E HN 0.508 nan 8.360 nan 0.000 0.473 32 E N 4.239 124.223 120.200 -0.360 0.000 2.194 32 E HA 0.175 4.525 4.350 -0.000 0.000 0.284 32 E C -0.611 175.748 176.600 -0.401 0.000 1.035 32 E CA -0.171 56.115 56.400 -0.190 0.000 0.836 32 E CB 0.471 30.148 29.700 -0.039 0.000 1.070 32 E HN 0.360 nan 8.360 nan 0.000 0.401 33 F N 1.454 121.431 119.950 0.046 0.000 2.480 33 F HA 0.262 4.789 4.527 -0.000 0.000 0.329 33 F C 0.927 176.767 175.800 0.068 0.000 1.091 33 F CA -0.880 57.061 58.000 -0.099 0.000 0.972 33 F CB 1.429 40.151 39.000 -0.462 0.000 1.150 33 F HN 0.137 nan 8.300 nan 0.000 0.467 34 D N 1.103 121.629 120.400 0.210 0.000 2.229 34 D HA 0.147 4.787 4.640 -0.000 0.000 0.249 34 D C -0.937 175.441 176.300 0.129 0.000 1.027 34 D CA -0.404 53.688 54.000 0.152 0.000 0.923 34 D CB 1.201 42.053 40.800 0.087 0.000 1.174 34 D HN 0.414 nan 8.370 nan 0.000 0.443 35 D N -0.115 120.351 120.400 0.109 0.000 2.434 35 D HA 0.351 4.991 4.640 -0.000 0.000 0.252 35 D C 1.421 177.744 176.300 0.039 0.000 1.185 35 D CA 0.722 54.767 54.000 0.075 0.000 0.886 35 D CB 0.660 41.496 40.800 0.060 0.000 1.148 35 D HN 0.655 nan 8.370 nan 0.000 0.483 36 G N 2.269 111.079 108.800 0.016 0.000 2.238 36 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 36 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 36 G C 0.250 175.137 174.900 -0.021 0.000 0.996 36 G CA -0.507 44.590 45.100 -0.005 0.000 0.632 36 G HN 0.502 nan 8.290 nan 0.000 0.503 37 E N 1.344 121.535 120.200 -0.016 0.000 2.373 37 E HA 0.309 4.659 4.350 -0.000 0.000 0.267 37 E C -0.040 176.495 176.600 -0.109 0.000 1.032 37 E CA -0.093 56.285 56.400 -0.036 0.000 0.889 37 E CB 0.558 30.269 29.700 0.018 0.000 0.984 37 E HN 0.044 nan 8.360 nan 0.000 0.425 38 K N 2.389 122.714 120.400 -0.125 0.000 2.276 38 K HA 0.217 4.537 4.320 -0.000 0.000 0.285 38 K C -0.358 176.068 176.600 -0.290 0.000 1.062 38 K CA -0.311 55.858 56.287 -0.197 0.000 0.918 38 K CB 0.911 33.305 32.500 -0.177 0.000 1.055 38 K HN 0.325 nan 8.250 nan 0.000 0.477 39 V N 0.093 119.789 119.914 -0.364 0.000 2.680 39 V HA 0.422 4.542 4.120 -0.000 0.000 0.309 39 V C -0.391 175.478 176.094 -0.375 0.000 1.052 39 V CA -1.123 60.914 62.300 -0.438 0.000 0.908 39 V CB 1.398 32.841 31.823 -0.634 0.000 1.001 39 V HN 0.698 nan 8.190 nan 0.000 0.431 40 H N 3.381 122.361 119.070 -0.150 0.000 2.580 40 H HA 0.614 5.170 4.556 -0.000 0.000 0.322 40 H C -0.784 174.503 175.328 -0.069 0.000 1.082 40 H CA -0.303 55.694 56.048 -0.085 0.000 1.383 40 H CB 1.557 31.303 29.762 -0.026 0.000 1.450 40 H HN 0.546 nan 8.280 nan 0.000 0.505 41 L N 4.196 125.460 121.223 0.068 0.000 2.255 41 L HA 0.308 4.648 4.340 -0.000 0.000 0.289 41 L C -0.303 176.740 176.870 0.288 0.000 1.046 41 L CA -0.168 54.693 54.840 0.034 0.000 0.816 41 L CB 0.633 42.455 42.059 -0.396 0.000 1.197 41 L HN 0.500 nan 8.230 nan 0.000 0.427 42 K N 4.033 124.703 120.400 0.450 0.000 2.588 42 K HA 0.493 4.813 4.320 -0.000 0.000 0.250 42 K C -1.155 175.659 176.600 0.356 0.000 0.972 42 K CA -0.306 56.202 56.287 0.368 0.000 0.821 42 K CB 1.007 33.623 32.500 0.193 0.000 1.249 42 K HN 0.398 nan 8.250 nan 0.000 0.442 43 I N 3.094 123.762 120.570 0.162 0.000 2.556 43 I HA 0.050 4.220 4.170 -0.000 0.000 0.284 43 I C 0.183 176.406 176.117 0.178 0.000 1.114 43 I CA 0.045 61.346 61.300 0.003 0.000 1.418 43 I CB 0.646 38.405 38.000 -0.402 0.000 1.394 43 I HN 0.619 nan 8.210 nan 0.000 0.552 44 D N 9.247 129.883 120.400 0.393 0.000 2.316 44 D HA 0.171 4.811 4.640 -0.000 0.000 0.245 44 D C -1.755 174.623 176.300 0.129 0.000 1.171 44 D CA -2.044 52.049 54.000 0.154 0.000 0.856 44 D CB 1.767 42.571 40.800 0.006 0.000 1.090 44 D HN 0.199 nan 8.370 nan 0.000 0.476 45 P HA -0.078 nan 4.420 nan 0.000 0.219 45 P C 1.063 178.379 177.300 0.026 0.000 1.146 45 P CA 0.804 63.918 63.100 0.023 0.000 0.808 45 P CB 0.402 32.106 31.700 0.007 0.000 0.779 46 S N -1.280 114.437 115.700 0.029 0.000 2.436 46 S HA 0.001 4.471 4.470 -0.000 0.000 0.228 46 S C 0.910 175.527 174.600 0.027 0.000 1.014 46 S CA 0.503 58.715 58.200 0.019 0.000 0.950 46 S CB -0.366 62.839 63.200 0.009 0.000 0.784 46 S HN -0.054 nan 8.310 nan 0.000 0.504 47 V N 3.798 123.742 119.914 0.051 0.000 2.368 47 V HA 0.190 4.310 4.120 -0.000 0.000 0.266 47 V C -1.722 174.451 176.094 0.132 0.000 1.045 47 V CA -1.497 60.843 62.300 0.066 0.000 0.899 47 V CB 0.939 32.746 31.823 -0.027 0.000 1.006 47 V HN 0.148 nan 8.190 nan 0.000 0.470 48 P HA -0.025 nan 4.420 nan 0.000 0.214 48 P C 0.348 177.676 177.300 0.047 0.000 1.162 48 P CA 0.872 63.997 63.100 0.043 0.000 0.874 48 P CB 0.245 31.959 31.700 0.023 0.000 0.784 49 N N -1.519 117.228 118.700 0.079 0.000 2.413 49 N HA 0.396 5.136 4.740 -0.000 0.000 0.266 49 N C 1.145 176.746 175.510 0.152 0.000 1.238 49 N CA 0.725 53.822 53.050 0.079 0.000 0.972 49 N CB -0.462 38.063 38.487 0.065 0.000 1.210 49 N HN 0.151 nan 8.380 nan 0.000 0.547 50 G N -0.372 108.495 108.800 0.111 0.000 2.168 50 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.257 50 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.257 50 G C 0.021 174.974 174.900 0.087 0.000 0.997 50 G CA 0.215 45.412 45.100 0.162 0.000 0.708 50 G HN 0.509 nan 8.290 nan 0.000 0.520 51 R N -0.729 119.684 120.500 -0.144 0.000 2.560 51 R HA 0.618 4.958 4.340 -0.000 0.000 0.270 51 R C 0.807 177.007 176.300 -0.167 0.000 1.074 51 R CA -0.018 55.800 56.100 -0.471 0.000 1.140 51 R CB 0.352 30.333 30.300 -0.532 0.000 1.073 51 R HN 0.375 nan 8.270 nan 0.000 0.527 52 F N -1.996 117.910 119.950 -0.074 0.000 2.525 52 F HA 0.345 4.872 4.527 -0.000 0.000 0.346 52 F C 0.511 176.351 175.800 0.067 0.000 1.072 52 F CA -1.296 56.751 58.000 0.080 0.000 1.033 52 F CB 0.181 39.287 39.000 0.177 0.000 1.324 52 F HN 0.291 nan 8.300 nan 0.000 0.491 53 H N 1.931 121.204 119.070 0.338 0.000 2.899 53 H HA 0.174 4.730 4.556 -0.000 0.000 0.303 53 H C -1.927 173.389 175.328 -0.020 0.000 1.042 53 H CA -1.643 54.417 56.048 0.020 0.000 1.479 53 H CB 1.458 31.133 29.762 -0.145 0.000 1.493 53 H HN 0.274 nan 8.280 nan 0.000 0.534 54 P HA -0.198 nan 4.420 nan 0.000 0.219 54 P C 1.469 178.781 177.300 0.020 0.000 1.145 54 P CA 1.375 64.400 63.100 -0.125 0.000 0.813 54 P CB -0.020 31.534 31.700 -0.244 0.000 0.771 55 R N -1.296 119.206 120.500 0.003 0.000 2.241 55 R HA -0.073 4.267 4.340 -0.000 0.000 0.224 55 R C 0.807 177.059 176.300 -0.079 0.000 1.101 55 R CA 0.926 56.951 56.100 -0.125 0.000 0.995 55 R CB -0.372 29.727 30.300 -0.335 0.000 0.870 55 R HN 0.147 nan 8.270 nan 0.000 0.463 56 F N 0.330 120.439 119.950 0.265 0.000 2.660 56 F HA 0.222 4.749 4.527 0.000 0.000 0.302 56 F C -0.014 175.876 175.800 0.150 0.000 1.103 56 F CA -1.083 56.996 58.000 0.133 0.000 1.340 56 F CB -0.264 38.734 39.000 -0.004 0.000 1.048 56 F HN -0.228 nan 8.300 nan 0.000 0.551 57 D N 0.101 120.748 120.400 0.411 0.000 2.390 57 D HA 0.414 5.054 4.640 -0.000 0.000 0.249 57 D C 1.316 177.731 176.300 0.191 0.000 1.144 57 D CA 1.206 55.415 54.000 0.349 0.000 0.880 57 D CB 1.018 41.960 40.800 0.237 0.000 1.182 57 D HN 0.402 nan 8.370 nan 0.000 0.451 58 G N 2.382 111.273 108.800 0.152 0.000 2.176 58 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.232 58 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.232 58 G C 0.388 175.339 174.900 0.084 0.000 0.986 58 G CA -0.370 44.786 45.100 0.094 0.000 0.643 58 G HN 0.476 nan 8.290 nan 0.000 0.522 59 Q N 0.695 120.533 119.800 0.062 0.000 2.354 59 Q HA 0.520 4.860 4.340 -0.000 0.000 0.244 59 Q C -0.303 175.701 176.000 0.006 0.000 0.969 59 Q CA 0.621 56.427 55.803 0.006 0.000 0.885 59 Q CB 1.129 29.822 28.738 -0.076 0.000 1.241 59 Q HN 0.253 nan 8.270 nan 0.000 0.461 60 T N 1.541 116.081 114.554 -0.022 0.000 2.991 60 T HA 0.516 4.866 4.350 -0.000 0.000 0.347 60 T C 0.040 174.655 174.700 -0.142 0.000 1.122 60 T CA -0.617 61.434 62.100 -0.081 0.000 1.062 60 T CB 1.011 69.851 68.868 -0.045 0.000 1.043 60 T HN 0.637 nan 8.240 nan 0.000 0.491 61 G N 1.419 110.104 108.800 -0.191 0.000 2.753 61 G HA2 0.690 4.649 3.960 -0.000 0.000 0.285 61 G HA3 0.690 4.649 3.960 -0.000 0.000 0.285 61 G C -0.798 173.991 174.900 -0.186 0.000 1.344 61 G CA -0.636 44.351 45.100 -0.187 0.000 1.050 61 G HN 0.496 nan 8.290 nan 0.000 0.532 62 T N 0.088 114.549 114.554 -0.154 0.000 2.824 62 T HA 0.409 4.759 4.350 -0.000 0.000 0.282 62 T C -0.177 174.458 174.700 -0.108 0.000 0.993 62 T CA -0.265 61.758 62.100 -0.127 0.000 0.967 62 T CB 1.747 70.561 68.868 -0.090 0.000 0.960 62 T HN 0.315 nan 8.240 nan 0.000 0.441 63 V N 4.232 124.085 119.914 -0.102 0.000 2.446 63 V HA 0.144 4.264 4.120 -0.000 0.000 0.276 63 V C 0.790 176.892 176.094 0.013 0.000 1.030 63 V CA 0.219 62.498 62.300 -0.036 0.000 1.033 63 V CB 0.288 32.097 31.823 -0.022 0.000 0.993 63 V HN 0.849 nan 8.190 nan 0.000 0.477 64 E N 3.998 124.213 120.200 0.025 0.000 2.869 64 E HA 0.450 4.800 4.350 -0.000 0.000 0.207 64 E C 0.629 177.253 176.600 0.039 0.000 0.986 64 E CA 0.376 56.788 56.400 0.021 0.000 1.131 64 E CB 1.216 30.912 29.700 -0.006 0.000 1.098 64 E HN 0.952 nan 8.360 nan 0.000 0.459 65 G N 1.828 110.676 108.800 0.079 0.000 2.353 65 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.615 65 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.615 65 G C -1.138 173.805 174.900 0.073 0.000 1.280 65 G CA -0.647 44.493 45.100 0.067 0.000 1.000 65 G HN 0.135 nan 8.290 nan 0.000 0.516 66 K N -1.350 119.046 120.400 -0.006 0.000 2.466 66 K HA 0.826 5.146 4.320 -0.000 0.000 0.260 66 K C -0.775 175.782 176.600 -0.072 0.000 1.011 66 K CA -1.040 55.190 56.287 -0.095 0.000 0.871 66 K CB 2.348 34.660 32.500 -0.313 0.000 1.404 66 K HN 0.616 nan 8.250 nan 0.000 0.450 67 Q N 0.567 120.318 119.800 -0.081 0.000 2.616 67 Q HA 0.341 4.681 4.340 -0.000 0.000 0.250 67 Q C -0.181 175.786 176.000 -0.056 0.000 0.991 67 Q CA 0.350 56.126 55.803 -0.044 0.000 0.707 67 Q CB 1.078 29.809 28.738 -0.011 0.000 1.247 67 Q HN 1.019 nan 8.270 nan 0.000 0.491 68 G N 3.082 111.845 108.800 -0.062 0.000 2.552 68 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.267 68 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.267 68 G C 0.170 175.012 174.900 -0.097 0.000 1.174 68 G CA 0.340 45.407 45.100 -0.056 0.000 0.955 68 G HN 0.605 nan 8.290 nan 0.000 0.546 69 D N 1.674 122.026 120.400 -0.081 0.000 2.392 69 D HA 0.518 5.158 4.640 -0.000 0.000 0.206 69 D C 1.446 177.654 176.300 -0.154 0.000 1.046 69 D CA 1.036 54.974 54.000 -0.104 0.000 0.865 69 D CB 0.212 40.997 40.800 -0.026 0.000 0.969 69 D HN 0.823 nan 8.370 nan 0.000 0.509 70 A N 0.076 122.842 122.820 -0.090 0.000 2.322 70 A HA 0.442 4.762 4.320 -0.000 0.000 0.269 70 A C -0.684 176.822 177.584 -0.130 0.000 1.094 70 A CA -0.237 51.797 52.037 -0.004 0.000 0.807 70 A CB 0.244 19.286 19.000 0.070 0.000 1.047 70 A HN -0.004 nan 8.150 nan 0.000 0.487 71 Y N 0.270 120.622 120.300 0.087 0.000 2.403 71 Y HA 0.415 4.965 4.550 -0.000 0.000 0.323 71 Y C 0.634 176.549 175.900 0.024 0.000 1.226 71 Y CA -0.131 58.003 58.100 0.057 0.000 1.235 71 Y CB 1.493 39.983 38.460 0.049 0.000 1.248 71 Y HN 0.495 nan 8.280 nan 0.000 0.489 72 K N 2.078 122.578 120.400 0.167 0.000 2.389 72 K HA 0.500 4.820 4.320 -0.000 0.000 0.261 72 K C -1.528 175.098 176.600 0.043 0.000 1.014 72 K CA -0.481 55.849 56.287 0.072 0.000 0.920 72 K CB 1.374 33.897 32.500 0.038 0.000 1.149 72 K HN 0.319 nan 8.250 nan 0.000 0.444 73 V N 3.070 122.973 119.914 -0.017 0.000 2.417 73 V HA 0.155 4.275 4.120 -0.000 0.000 0.291 73 V C -0.516 175.501 176.094 -0.129 0.000 1.024 73 V CA -0.905 61.340 62.300 -0.091 0.000 0.861 73 V CB 1.683 33.413 31.823 -0.155 0.000 0.985 73 V HN 0.617 nan 8.190 nan 0.000 0.436 74 D N 4.869 125.197 120.400 -0.121 0.000 2.280 74 D HA 0.573 5.213 4.640 -0.000 0.000 0.243 74 D C -0.024 176.179 176.300 -0.162 0.000 1.129 74 D CA 0.108 54.029 54.000 -0.130 0.000 0.848 74 D CB 1.470 42.215 40.800 -0.091 0.000 1.107 74 D HN 0.565 nan 8.370 nan 0.000 0.471 75 I N -1.672 118.776 120.570 -0.204 0.000 3.264 75 I HA 0.718 4.888 4.170 -0.000 0.000 0.309 75 I C -0.938 175.074 176.117 -0.175 0.000 1.099 75 I CA -1.130 60.043 61.300 -0.212 0.000 0.989 75 I CB 1.877 39.689 38.000 -0.313 0.000 1.250 75 I HN -0.039 nan 8.210 nan 0.000 0.478 76 V N 1.939 121.769 119.914 -0.140 0.000 2.419 76 V HA 0.299 4.419 4.120 -0.000 0.000 0.287 76 V C -1.219 174.832 176.094 -0.071 0.000 1.017 76 V CA -0.199 62.044 62.300 -0.095 0.000 0.844 76 V CB 1.041 32.827 31.823 -0.062 0.000 1.011 76 V HN 0.744 nan 8.190 nan 0.000 0.429 77 D N 3.977 124.340 120.400 -0.062 0.000 2.411 77 D HA 0.525 5.165 4.640 -0.000 0.000 0.225 77 D C 1.040 177.355 176.300 0.025 0.000 1.156 77 D CA 1.604 55.615 54.000 0.018 0.000 0.874 77 D CB 1.057 41.907 40.800 0.082 0.000 1.034 77 D HN 0.769 nan 8.370 nan 0.000 0.502 78 G N 3.757 112.572 108.800 0.026 0.000 3.879 78 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.318 78 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.318 78 G C 0.898 175.800 174.900 0.003 0.000 1.344 78 G CA 0.399 45.509 45.100 0.018 0.000 1.024 78 G HN 0.947 nan 8.290 nan 0.000 0.681 79 G N 0.224 109.024 108.800 -0.000 0.000 3.443 79 G HA2 0.491 4.451 3.960 -0.000 0.000 0.252 79 G HA3 0.491 4.451 3.960 -0.000 0.000 0.252 79 G C 0.299 175.190 174.900 -0.014 0.000 1.015 79 G CA 1.081 46.176 45.100 -0.008 0.000 0.891 79 G HN 0.657 nan 8.290 nan 0.000 0.510 80 K N 1.645 122.036 120.400 -0.014 0.000 2.213 80 K HA 0.347 4.667 4.320 -0.000 0.000 0.270 80 K C -0.460 176.113 176.600 -0.045 0.000 1.002 80 K CA -0.368 55.906 56.287 -0.021 0.000 0.868 80 K CB 1.016 33.511 32.500 -0.009 0.000 1.093 80 K HN 0.144 nan 8.250 nan 0.000 0.454 81 E N 3.554 123.723 120.200 -0.051 0.000 2.289 81 E HA 0.125 4.475 4.350 -0.000 0.000 0.278 81 E C -0.895 175.651 176.600 -0.090 0.000 1.032 81 E CA 0.017 56.373 56.400 -0.074 0.000 0.854 81 E CB 1.227 30.892 29.700 -0.058 0.000 1.046 81 E HN 0.281 nan 8.360 nan 0.000 0.409 82 K N 1.508 121.823 120.400 -0.142 0.000 2.464 82 K HA 0.327 4.647 4.320 -0.000 0.000 0.253 82 K C -1.134 175.357 176.600 -0.182 0.000 0.933 82 K CA -0.614 55.572 56.287 -0.168 0.000 0.801 82 K CB 2.289 34.631 32.500 -0.264 0.000 1.271 82 K HN 0.301 nan 8.250 nan 0.000 0.430 83 T N 3.000 117.478 114.554 -0.126 0.000 2.749 83 T HA 0.442 4.792 4.350 -0.000 0.000 0.287 83 T C -0.024 174.618 174.700 -0.097 0.000 0.970 83 T CA -0.447 61.592 62.100 -0.101 0.000 0.980 83 T CB 0.225 69.061 68.868 -0.052 0.000 0.924 83 T HN 0.306 nan 8.240 nan 0.000 0.456 84 I N 4.247 124.747 120.570 -0.117 0.000 2.354 84 I HA 0.350 4.520 4.170 -0.000 0.000 0.292 84 I C -0.205 175.920 176.117 0.015 0.000 0.989 84 I CA -1.045 60.211 61.300 -0.072 0.000 1.188 84 I CB 1.368 39.253 38.000 -0.192 0.000 1.342 84 I HN 0.357 nan 8.210 nan 0.000 0.457 85 I N 7.379 127.998 120.570 0.080 0.000 2.337 85 I HA 0.342 4.512 4.170 -0.000 0.000 0.291 85 I C -0.064 176.162 176.117 0.181 0.000 1.046 85 I CA -0.213 61.154 61.300 0.112 0.000 1.324 85 I CB 0.899 38.958 38.000 0.098 0.000 1.409 85 I HN 0.234 nan 8.210 nan 0.000 0.494 86 V N 6.538 126.576 119.914 0.208 0.000 2.891 86 V HA 0.539 4.659 4.120 -0.000 0.000 0.304 86 V C -0.069 176.226 176.094 0.335 0.000 1.171 86 V CA -0.385 62.096 62.300 0.301 0.000 0.943 86 V CB 2.585 34.606 31.823 0.330 0.000 1.037 86 V HN 0.919 nan 8.190 nan 0.000 0.427 87 T N 3.554 118.329 114.554 0.368 0.000 2.913 87 T HA 0.611 4.961 4.350 -0.000 0.000 0.287 87 T C 1.392 176.314 174.700 0.369 0.000 1.008 87 T CA 0.119 62.434 62.100 0.358 0.000 1.067 87 T CB 1.636 70.667 68.868 0.272 0.000 0.996 87 T HN 1.537 nan 8.240 nan 0.000 0.513 88 A N 1.810 124.877 122.820 0.413 0.000 2.042 88 A HA 0.009 4.329 4.320 -0.000 0.000 0.222 88 A C 2.547 180.265 177.584 0.223 0.000 1.167 88 A CA 1.919 54.198 52.037 0.403 0.000 0.649 88 A CB -1.478 17.796 19.000 0.456 0.000 0.809 88 A HN 1.297 nan 8.150 nan 0.000 0.457 89 A N -1.542 121.316 122.820 0.064 0.000 2.076 89 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 89 A C 1.671 179.068 177.584 -0.313 0.000 1.160 89 A CA 1.460 53.394 52.037 -0.171 0.000 0.653 89 A CB -0.632 18.165 19.000 -0.339 0.000 0.801 89 A HN 0.713 nan 8.150 nan 0.000 0.455 90 H N -1.712 117.460 119.070 0.169 0.000 2.592 90 H HA 0.419 4.975 4.556 -0.000 0.000 0.279 90 H C -0.483 174.971 175.328 0.209 0.000 1.089 90 H CA -0.100 56.067 56.048 0.197 0.000 1.150 90 H CB 0.131 30.040 29.762 0.245 0.000 1.575 90 H HN 0.301 nan 8.280 nan 0.000 0.547 91 L N 1.699 123.036 121.223 0.190 0.000 2.346 91 L HA 0.508 4.848 4.340 -0.000 0.000 0.274 91 L C -0.098 176.839 176.870 0.112 0.000 1.007 91 L CA -0.895 53.963 54.840 0.030 0.000 0.818 91 L CB 1.900 43.768 42.059 -0.319 0.000 1.284 91 L HN -0.136 nan 8.230 nan 0.000 0.424 92 R N 2.094 122.637 120.500 0.071 0.000 2.628 92 R HA 0.435 4.775 4.340 -0.000 0.000 0.288 92 R C -0.731 175.639 176.300 0.116 0.000 0.980 92 R CA -0.919 55.285 56.100 0.172 0.000 0.891 92 R CB 2.335 32.744 30.300 0.182 0.000 1.188 92 R HN 0.581 nan 8.270 nan 0.000 0.450 93 R N 1.357 121.988 120.500 0.218 0.000 2.543 93 R HA 0.041 4.381 4.340 -0.000 0.000 0.277 93 R C -0.191 176.149 176.300 0.067 0.000 1.074 93 R CA -0.006 56.178 56.100 0.141 0.000 1.076 93 R CB 0.798 31.236 30.300 0.229 0.000 0.993 93 R HN 0.508 nan 8.270 nan 0.000 0.459 94 Q N 3.137 122.891 119.800 -0.077 0.000 2.296 94 Q HA 0.050 4.390 4.340 -0.000 0.000 0.262 94 Q C -0.840 175.178 176.000 0.029 0.000 0.981 94 Q CA 0.194 55.952 55.803 -0.076 0.000 0.905 94 Q CB 0.581 29.169 28.738 -0.250 0.000 1.186 94 Q HN 0.759 nan 8.270 nan 0.000 0.399 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 56.438 56.400 0.064 0.000 0.976 95 E CB 0.000 29.723 29.700 0.038 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440