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 3cc7_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 63.099 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 -0.866 114.832 115.700 -0.004 0.000 2.387 2 S HA 0.144 4.614 4.470 -0.000 0.000 0.226 2 S C 0.871 175.469 174.600 -0.004 0.000 1.026 2 S CA 1.076 59.274 58.200 -0.004 0.000 0.972 2 S CB -0.363 62.834 63.200 -0.004 0.000 0.814 2 S HN 0.769 nan 8.310 nan 0.000 0.477 3 S N 0.556 116.254 115.700 -0.004 0.000 2.709 3 S HA 0.653 5.123 4.470 -0.000 0.000 0.302 3 S C -0.416 174.182 174.600 -0.002 0.000 1.127 3 S CA -0.859 57.339 58.200 -0.004 0.000 0.905 3 S CB 1.318 64.514 63.200 -0.007 0.000 1.151 3 S HN 0.155 nan 8.310 nan 0.000 0.510 4 N N -0.449 118.250 118.700 -0.000 0.000 2.377 4 N HA 0.306 5.046 4.740 -0.000 0.000 0.259 4 N C 0.249 175.766 175.510 0.011 0.000 1.332 4 N CA -0.016 53.037 53.050 0.006 0.000 0.877 4 N CB 0.496 38.987 38.487 0.007 0.000 1.299 4 N HN 0.867 nan 8.380 nan 0.000 0.501 5 G N 0.466 109.266 108.800 -0.000 0.000 2.651 5 G HA2 0.177 4.137 3.960 -0.000 0.000 0.260 5 G HA3 0.177 4.137 3.960 -0.000 0.000 0.260 5 G C -1.355 173.537 174.900 -0.014 0.000 1.216 5 G CA -0.761 44.335 45.100 -0.007 0.000 0.913 5 G HN 0.084 nan 8.290 nan 0.000 0.535 6 P HA -0.011 nan 4.420 nan 0.000 0.217 6 P C 1.523 178.691 177.300 -0.221 0.000 1.151 6 P CA 0.748 63.744 63.100 -0.174 0.000 0.828 6 P CB 0.140 31.678 31.700 -0.269 0.000 0.788 7 L N -0.830 120.306 121.223 -0.146 0.000 2.627 7 L HA 0.101 4.441 4.340 -0.000 0.000 0.232 7 L C 1.097 177.922 176.870 -0.075 0.000 1.150 7 L CA -0.084 54.683 54.840 -0.122 0.000 0.917 7 L CB -0.715 41.284 42.059 -0.101 0.000 1.104 7 L HN 0.050 nan 8.230 nan 0.000 0.445 8 E N 1.895 122.062 120.200 -0.055 0.000 2.417 8 E HA 0.022 4.372 4.350 -0.000 0.000 0.261 8 E C 0.921 177.505 176.600 -0.028 0.000 1.000 8 E CA 0.804 57.185 56.400 -0.031 0.000 0.919 8 E CB 0.810 30.501 29.700 -0.015 0.000 0.955 8 E HN 0.397 nan 8.360 nan 0.000 0.455 9 G N 3.974 112.760 108.800 -0.024 0.000 2.249 9 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.273 9 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.273 9 G C 0.593 175.480 174.900 -0.023 0.000 1.036 9 G CA 0.897 45.986 45.100 -0.018 0.000 0.824 9 G HN 0.667 nan 8.290 nan 0.000 0.504 10 T N -3.164 111.369 114.554 -0.034 0.000 3.174 10 T HA 0.355 4.705 4.350 -0.000 0.000 0.269 10 T C 1.687 176.367 174.700 -0.033 0.000 1.017 10 T CA 0.642 62.718 62.100 -0.039 0.000 0.899 10 T CB 0.399 69.227 68.868 -0.066 0.000 1.077 10 T HN 0.414 nan 8.240 nan 0.000 0.552 11 R N 1.222 121.707 120.500 -0.025 0.000 2.112 11 R HA -0.109 4.231 4.340 -0.000 0.000 0.242 11 R C 2.347 178.637 176.300 -0.016 0.000 1.137 11 R CA 2.221 58.308 56.100 -0.021 0.000 0.944 11 R CB -1.063 29.228 30.300 -0.015 0.000 0.857 11 R HN 0.539 nan 8.270 nan 0.000 0.435 12 G N 1.445 110.238 108.800 -0.012 0.000 2.505 12 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.214 12 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.214 12 G C 1.253 176.150 174.900 -0.006 0.000 1.237 12 G CA 1.189 46.285 45.100 -0.007 0.000 0.802 12 G HN 0.511 nan 8.290 nan 0.000 0.549 13 K N 0.256 120.654 120.400 -0.005 0.000 2.160 13 K HA 0.008 4.328 4.320 -0.000 0.000 0.206 13 K C 1.774 178.367 176.600 -0.011 0.000 1.047 13 K CA 1.232 57.519 56.287 0.000 0.000 0.930 13 K CB -0.372 32.133 32.500 0.008 0.000 0.720 13 K HN 0.361 nan 8.250 nan 0.000 0.450 14 L N 0.724 121.930 121.223 -0.029 0.000 2.791 14 L HA 0.254 4.594 4.340 -0.000 0.000 0.239 14 L C 0.208 177.063 176.870 -0.026 0.000 1.203 14 L CA -0.333 54.482 54.840 -0.041 0.000 1.002 14 L CB 0.060 42.076 42.059 -0.071 0.000 1.295 14 L HN 0.170 nan 8.230 nan 0.000 0.504 15 K N 0.668 121.059 120.400 -0.014 0.000 2.316 15 K HA 0.350 4.670 4.320 -0.000 0.000 0.251 15 K C -0.656 175.944 176.600 -0.000 0.000 0.934 15 K CA -0.612 55.670 56.287 -0.008 0.000 0.802 15 K CB 2.069 34.563 32.500 -0.009 0.000 1.171 15 K HN -0.008 nan 8.250 nan 0.000 0.426 16 N N 1.674 120.376 118.700 0.002 0.000 2.493 16 N HA 0.138 4.878 4.740 -0.000 0.000 0.275 16 N C -1.032 174.481 175.510 0.005 0.000 1.186 16 N CA -0.581 52.473 53.050 0.006 0.000 0.978 16 N CB 0.915 39.407 38.487 0.007 0.000 1.184 16 N HN 0.257 nan 8.380 nan 0.000 0.487 17 K N 1.670 122.073 120.400 0.006 0.000 2.295 17 K HA 0.146 4.466 4.320 -0.000 0.000 0.270 17 K C -1.699 174.903 176.600 0.004 0.000 1.011 17 K CA -1.551 54.739 56.287 0.005 0.000 0.953 17 K CB 0.678 33.182 32.500 0.006 0.000 0.956 17 K HN 0.264 nan 8.250 nan 0.000 0.477 18 P HA -0.237 nan 4.420 nan 0.000 0.218 18 P C 0.409 177.711 177.300 0.003 0.000 1.154 18 P CA 1.643 64.744 63.100 0.002 0.000 0.872 18 P CB 0.208 31.910 31.700 0.002 0.000 0.790 19 R N -1.142 119.360 120.500 0.004 0.000 2.235 19 R HA -0.057 4.283 4.340 -0.000 0.000 0.213 19 R C 0.723 177.026 176.300 0.005 0.000 1.059 19 R CA 0.995 57.098 56.100 0.004 0.000 0.997 19 R CB -0.432 29.871 30.300 0.004 0.000 0.884 19 R HN 0.230 nan 8.270 nan 0.000 0.462 20 D N -0.009 120.395 120.400 0.007 0.000 2.328 20 D HA -0.001 4.639 4.640 -0.000 0.000 0.226 20 D C 0.418 176.722 176.300 0.008 0.000 1.066 20 D CA 0.152 54.157 54.000 0.008 0.000 0.861 20 D CB 0.070 40.877 40.800 0.011 0.000 0.912 20 D HN -0.005 nan 8.370 nan 0.000 0.521 21 R N 0.653 121.156 120.500 0.006 0.000 2.827 21 R HA 0.341 4.681 4.340 -0.000 0.000 0.269 21 R C 0.716 177.019 176.300 0.005 0.000 1.048 21 R CA 0.876 56.978 56.100 0.005 0.000 1.173 21 R CB 0.160 30.462 30.300 0.003 0.000 1.070 21 R HN 0.236 nan 8.270 nan 0.000 0.498 22 G N 0.878 109.680 108.800 0.004 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 -0.643 174.260 174.900 0.004 0.000 1.429 22 G CA -0.345 44.758 45.100 0.004 0.000 0.868 22 G HN 0.657 nan 8.290 nan 0.000 0.553 23 T N 1.981 116.537 114.554 0.004 0.000 2.849 23 T HA 0.353 4.703 4.350 -0.000 0.000 0.289 23 T C 1.213 175.914 174.700 0.002 0.000 1.010 23 T CA 0.922 63.024 62.100 0.003 0.000 1.161 23 T CB 0.279 69.148 68.868 0.002 0.000 0.989 23 T HN 0.953 nan 8.240 nan 0.000 0.523 24 S N 4.480 120.180 115.700 0.000 0.000 2.600 24 S HA 0.287 4.757 4.470 -0.000 0.000 0.265 24 S C -1.919 172.680 174.600 -0.001 0.000 1.325 24 S CA -1.108 57.091 58.200 -0.001 0.000 1.002 24 S CB 0.158 63.354 63.200 -0.008 0.000 0.921 24 S HN 0.508 nan 8.310 nan 0.000 0.554 25 P HA 0.227 nan 4.420 nan 0.000 0.271 25 P C -1.979 175.321 177.300 0.000 0.000 1.216 25 P CA -1.054 62.047 63.100 0.002 0.000 0.771 25 P CB 0.108 31.811 31.700 0.004 0.000 0.864 26 P HA -0.168 nan 4.420 nan 0.000 0.220 26 P C 1.536 178.838 177.300 0.004 0.000 1.148 26 P CA 0.799 63.900 63.100 0.002 0.000 0.803 26 P CB 0.146 31.847 31.700 0.002 0.000 0.782 27 Q N 1.390 121.190 119.800 0.002 0.000 2.062 27 Q HA -0.249 4.091 4.340 -0.000 0.000 0.209 27 Q C 2.213 178.214 176.000 0.002 0.000 0.996 27 Q CA 2.311 58.112 55.803 -0.002 0.000 0.859 27 Q CB -0.540 28.196 28.738 -0.003 0.000 0.920 27 Q HN 0.271 nan 8.270 nan 0.000 0.415 28 R N -0.824 119.684 120.500 0.013 0.000 2.236 28 R HA 0.146 4.486 4.340 -0.000 0.000 0.208 28 R C 1.774 178.107 176.300 0.055 0.000 1.036 28 R CA 0.924 57.046 56.100 0.036 0.000 1.001 28 R CB -0.291 30.038 30.300 0.048 0.000 0.896 28 R HN 0.229 nan 8.270 nan 0.000 0.464 29 A N 1.104 123.942 122.820 0.030 0.000 2.169 29 A HA 0.119 4.439 4.320 -0.000 0.000 0.212 29 A C 1.639 179.262 177.584 0.066 0.000 1.153 29 A CA 0.494 52.552 52.037 0.034 0.000 0.756 29 A CB 0.335 19.337 19.000 0.004 0.000 0.813 29 A HN 0.182 nan 8.150 nan 0.000 0.471 30 V N -0.493 119.451 119.914 0.049 0.000 3.477 30 V HA 0.101 4.221 4.120 -0.000 0.000 0.297 30 V C 0.438 176.547 176.094 0.026 0.000 1.433 30 V CA -0.106 62.221 62.300 0.046 0.000 1.052 30 V CB -0.252 31.582 31.823 0.018 0.000 0.895 30 V HN 0.441 nan 8.190 nan 0.000 0.438 31 E N 2.312 122.509 120.200 -0.005 0.000 2.481 31 E HA -0.002 4.348 4.350 -0.000 0.000 0.263 31 E C 0.042 176.501 176.600 -0.236 0.000 0.992 31 E CA 0.593 56.883 56.400 -0.183 0.000 0.938 31 E CB 0.327 29.860 29.700 -0.279 0.000 0.933 31 E HN 0.344 nan 8.360 nan 0.000 0.453 32 E N 3.299 123.288 120.200 -0.351 0.000 2.166 32 E HA 0.289 4.639 4.350 -0.000 0.000 0.275 32 E C -0.772 175.556 176.600 -0.452 0.000 0.941 32 E CA -0.450 55.857 56.400 -0.156 0.000 0.784 32 E CB 0.789 30.467 29.700 -0.037 0.000 1.115 32 E HN 0.332 nan 8.360 nan 0.000 0.399 33 F N 1.070 121.058 119.950 0.063 0.000 2.522 33 F HA 0.311 4.838 4.527 -0.000 0.000 0.324 33 F C 0.688 176.521 175.800 0.055 0.000 1.077 33 F CA -0.890 57.044 58.000 -0.109 0.000 0.944 33 F CB 1.549 40.258 39.000 -0.486 0.000 1.175 33 F HN 0.122 nan 8.300 nan 0.000 0.468 34 D N 0.784 121.298 120.400 0.189 0.000 2.217 34 D HA 0.178 4.818 4.640 -0.000 0.000 0.248 34 D C -0.955 175.415 176.300 0.117 0.000 1.008 34 D CA -0.491 53.594 54.000 0.141 0.000 0.914 34 D CB 1.310 42.156 40.800 0.077 0.000 1.182 34 D HN 0.385 nan 8.370 nan 0.000 0.451 35 D N -0.091 120.370 120.400 0.102 0.000 2.525 35 D HA 0.285 4.925 4.640 -0.000 0.000 0.235 35 D C 1.561 177.883 176.300 0.036 0.000 1.137 35 D CA 1.000 55.041 54.000 0.069 0.000 0.868 35 D CB 0.542 41.375 40.800 0.055 0.000 1.180 35 D HN 0.693 nan 8.370 nan 0.000 0.465 36 G N 1.795 110.603 108.800 0.014 0.000 2.241 36 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.244 36 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.244 36 G C 0.298 175.188 174.900 -0.017 0.000 0.998 36 G CA -0.099 44.998 45.100 -0.004 0.000 0.621 36 G HN 0.548 nan 8.290 nan 0.000 0.519 37 E N 1.227 121.421 120.200 -0.009 0.000 2.392 37 E HA 0.300 4.650 4.350 -0.000 0.000 0.264 37 E C 0.074 176.620 176.600 -0.089 0.000 1.024 37 E CA -0.065 56.321 56.400 -0.023 0.000 0.903 37 E CB 0.475 30.198 29.700 0.039 0.000 0.963 37 E HN 0.060 nan 8.360 nan 0.000 0.432 38 K N 2.250 122.586 120.400 -0.108 0.000 2.258 38 K HA 0.249 4.569 4.320 -0.000 0.000 0.284 38 K C -0.401 176.037 176.600 -0.270 0.000 1.051 38 K CA -0.360 55.822 56.287 -0.174 0.000 0.923 38 K CB 1.081 33.487 32.500 -0.157 0.000 1.046 38 K HN 0.342 nan 8.250 nan 0.000 0.474 39 V N -0.014 119.699 119.914 -0.335 0.000 2.789 39 V HA 0.443 4.563 4.120 -0.000 0.000 0.311 39 V C -0.539 175.352 176.094 -0.338 0.000 1.073 39 V CA -1.101 60.949 62.300 -0.417 0.000 0.921 39 V CB 1.445 32.922 31.823 -0.576 0.000 1.009 39 V HN 0.737 nan 8.190 nan 0.000 0.426 40 H N 3.589 122.581 119.070 -0.131 0.000 2.580 40 H HA 0.640 5.196 4.556 0.000 0.000 0.322 40 H C -0.852 174.431 175.328 -0.076 0.000 1.082 40 H CA -0.477 55.522 56.048 -0.083 0.000 1.383 40 H CB 1.613 31.359 29.762 -0.026 0.000 1.450 40 H HN 0.520 nan 8.280 nan 0.000 0.505 41 L N 3.862 125.107 121.223 0.035 0.000 2.264 41 L HA 0.323 4.663 4.340 -0.000 0.000 0.289 41 L C -0.220 176.794 176.870 0.240 0.000 1.044 41 L CA -0.195 54.639 54.840 -0.009 0.000 0.807 41 L CB 0.748 42.496 42.059 -0.519 0.000 1.192 41 L HN 0.520 nan 8.230 nan 0.000 0.425 42 K N 4.032 124.696 120.400 0.440 0.000 2.619 42 K HA 0.469 4.789 4.320 -0.000 0.000 0.251 42 K C -1.160 175.658 176.600 0.363 0.000 0.987 42 K CA -0.284 56.234 56.287 0.385 0.000 0.844 42 K CB 0.839 33.461 32.500 0.204 0.000 1.237 42 K HN 0.428 nan 8.250 nan 0.000 0.447 43 I N 2.983 123.664 120.570 0.186 0.000 2.618 43 I HA 0.029 4.199 4.170 -0.000 0.000 0.284 43 I C 0.285 176.517 176.117 0.190 0.000 1.146 43 I CA 0.136 61.438 61.300 0.004 0.000 1.425 43 I CB 0.566 38.318 38.000 -0.414 0.000 1.383 43 I HN 0.618 nan 8.210 nan 0.000 0.562 44 D N 9.225 129.876 120.400 0.418 0.000 2.339 44 D HA 0.168 4.808 4.640 -0.000 0.000 0.241 44 D C -1.714 174.665 176.300 0.131 0.000 1.183 44 D CA -2.042 52.063 54.000 0.174 0.000 0.859 44 D CB 1.774 42.603 40.800 0.047 0.000 1.067 44 D HN 0.193 nan 8.370 nan 0.000 0.484 45 P HA -0.119 nan 4.420 nan 0.000 0.216 45 P C 1.193 178.511 177.300 0.030 0.000 1.150 45 P CA 1.001 64.116 63.100 0.026 0.000 0.843 45 P CB 0.335 32.042 31.700 0.013 0.000 0.787 46 S N -1.321 114.399 115.700 0.032 0.000 2.447 46 S HA -0.020 4.450 4.470 -0.000 0.000 0.233 46 S C 0.903 175.521 174.600 0.030 0.000 1.006 46 S CA 0.579 58.792 58.200 0.022 0.000 0.957 46 S CB -0.452 62.756 63.200 0.013 0.000 0.773 46 S HN -0.052 nan 8.310 nan 0.000 0.507 47 V N 3.302 123.250 119.914 0.057 0.000 2.350 47 V HA 0.202 4.322 4.120 -0.000 0.000 0.276 47 V C -1.721 174.448 176.094 0.124 0.000 1.028 47 V CA -1.583 60.759 62.300 0.071 0.000 0.860 47 V CB 1.223 33.045 31.823 -0.001 0.000 0.990 47 V HN 0.120 nan 8.190 nan 0.000 0.453 48 P HA -0.027 nan 4.420 nan 0.000 0.214 48 P C 0.341 177.668 177.300 0.044 0.000 1.162 48 P CA 0.937 64.059 63.100 0.037 0.000 0.874 48 P CB 0.229 31.941 31.700 0.019 0.000 0.784 49 N N -1.063 117.683 118.700 0.078 0.000 2.413 49 N HA 0.297 5.037 4.740 -0.000 0.000 0.266 49 N C 1.201 176.813 175.510 0.170 0.000 1.238 49 N CA 0.642 53.740 53.050 0.081 0.000 0.972 49 N CB -0.303 38.222 38.487 0.063 0.000 1.210 49 N HN 0.159 nan 8.380 nan 0.000 0.547 50 G N -0.019 108.853 108.800 0.119 0.000 2.160 50 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.251 50 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.251 50 G C -0.068 174.892 174.900 0.100 0.000 1.008 50 G CA 0.146 45.352 45.100 0.176 0.000 0.724 50 G HN 0.539 nan 8.290 nan 0.000 0.514 51 R N -0.604 119.804 120.500 -0.154 0.000 2.459 51 R HA 0.616 4.956 4.340 -0.000 0.000 0.281 51 R C 0.818 176.979 176.300 -0.231 0.000 1.050 51 R CA -0.315 55.480 56.100 -0.509 0.000 1.055 51 R CB 0.486 30.446 30.300 -0.567 0.000 1.045 51 R HN 0.352 nan 8.270 nan 0.000 0.495 52 F N -1.445 118.466 119.950 -0.064 0.000 2.403 52 F HA 0.324 4.851 4.527 -0.000 0.000 0.326 52 F C 0.661 176.509 175.800 0.079 0.000 1.099 52 F CA -1.235 56.821 58.000 0.093 0.000 1.036 52 F CB 0.136 39.250 39.000 0.189 0.000 1.336 52 F HN 0.308 nan 8.300 nan 0.000 0.497 53 H N 1.952 121.241 119.070 0.366 0.000 2.899 53 H HA 0.166 4.722 4.556 -0.000 0.000 0.303 53 H C -1.891 173.440 175.328 0.005 0.000 1.042 53 H CA -1.711 54.350 56.048 0.021 0.000 1.479 53 H CB 1.394 31.042 29.762 -0.191 0.000 1.493 53 H HN 0.264 nan 8.280 nan 0.000 0.534 54 P HA -0.228 nan 4.420 nan 0.000 0.218 54 P C 1.551 178.899 177.300 0.080 0.000 1.150 54 P CA 1.593 64.655 63.100 -0.064 0.000 0.841 54 P CB 0.009 31.589 31.700 -0.201 0.000 0.784 55 R N -1.225 119.323 120.500 0.081 0.000 2.159 55 R HA -0.122 4.218 4.340 -0.000 0.000 0.237 55 R C 1.233 177.511 176.300 -0.037 0.000 1.131 55 R CA 1.219 57.272 56.100 -0.079 0.000 0.982 55 R CB -0.480 29.630 30.300 -0.317 0.000 0.868 55 R HN 0.138 nan 8.270 nan 0.000 0.453 56 F N 0.637 120.738 119.950 0.251 0.000 2.797 56 F HA 0.163 4.690 4.527 0.000 0.000 0.302 56 F C 0.312 176.159 175.800 0.077 0.000 1.130 56 F CA -0.806 57.248 58.000 0.091 0.000 1.387 56 F CB -0.517 38.454 39.000 -0.048 0.000 1.107 56 F HN -0.166 nan 8.300 nan 0.000 0.577 57 D N 0.099 120.761 120.400 0.436 0.000 2.493 57 D HA 0.341 4.981 4.640 -0.000 0.000 0.240 57 D C 1.394 177.802 176.300 0.181 0.000 1.142 57 D CA 1.584 55.809 54.000 0.375 0.000 0.872 57 D CB 0.694 41.654 40.800 0.267 0.000 1.173 57 D HN 0.407 nan 8.370 nan 0.000 0.467 58 G N 2.316 111.193 108.800 0.128 0.000 2.194 58 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.236 58 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.236 58 G C 0.404 175.327 174.900 0.038 0.000 0.987 58 G CA -0.269 44.869 45.100 0.064 0.000 0.635 58 G HN 0.506 nan 8.290 nan 0.000 0.520 59 Q N 0.623 120.430 119.800 0.013 0.000 2.354 59 Q HA 0.505 4.845 4.340 -0.000 0.000 0.244 59 Q C -0.360 175.633 176.000 -0.012 0.000 0.969 59 Q CA 0.641 56.428 55.803 -0.027 0.000 0.885 59 Q CB 1.053 29.725 28.738 -0.109 0.000 1.241 59 Q HN 0.237 nan 8.270 nan 0.000 0.461 60 T N 1.491 116.042 114.554 -0.005 0.000 2.977 60 T HA 0.492 4.842 4.350 -0.000 0.000 0.346 60 T C 0.031 174.675 174.700 -0.093 0.000 1.140 60 T CA -0.579 61.523 62.100 0.004 0.000 1.040 60 T CB 0.984 69.906 68.868 0.090 0.000 1.046 60 T HN 0.651 nan 8.240 nan 0.000 0.494 61 G N 1.454 110.163 108.800 -0.152 0.000 2.671 61 G HA2 0.662 4.622 3.960 -0.000 0.000 0.275 61 G HA3 0.662 4.622 3.960 -0.000 0.000 0.275 61 G C -0.762 174.043 174.900 -0.159 0.000 1.368 61 G CA -0.600 44.403 45.100 -0.161 0.000 1.044 61 G HN 0.495 nan 8.290 nan 0.000 0.543 62 T N 0.239 114.712 114.554 -0.136 0.000 2.812 62 T HA 0.403 4.753 4.350 -0.000 0.000 0.282 62 T C -0.081 174.559 174.700 -0.099 0.000 0.990 62 T CA -0.245 61.788 62.100 -0.112 0.000 0.960 62 T CB 1.640 70.461 68.868 -0.078 0.000 0.948 62 T HN 0.318 nan 8.240 nan 0.000 0.438 63 V N 4.408 124.261 119.914 -0.101 0.000 2.529 63 V HA 0.143 4.263 4.120 -0.000 0.000 0.292 63 V C 0.474 176.573 176.094 0.010 0.000 1.028 63 V CA 0.302 62.572 62.300 -0.049 0.000 1.074 63 V CB 0.272 32.063 31.823 -0.052 0.000 0.958 63 V HN 0.798 nan 8.190 nan 0.000 0.481 64 E N 4.386 124.606 120.200 0.034 0.000 3.386 64 E HA 0.474 4.824 4.350 -0.000 0.000 0.236 64 E C 0.429 177.062 176.600 0.055 0.000 1.227 64 E CA 0.345 56.764 56.400 0.032 0.000 0.970 64 E CB 1.305 31.007 29.700 0.003 0.000 1.343 64 E HN 1.000 nan 8.360 nan 0.000 0.397 65 G N 2.457 111.311 108.800 0.089 0.000 2.796 65 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.571 65 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.571 65 G C -0.524 174.432 174.900 0.093 0.000 1.370 65 G CA -0.259 44.888 45.100 0.078 0.000 0.856 65 G HN 0.405 nan 8.290 nan 0.000 0.538 66 K N -1.328 119.080 120.400 0.013 0.000 2.512 66 K HA 0.784 5.104 4.320 -0.000 0.000 0.263 66 K C -0.710 175.852 176.600 -0.063 0.000 0.966 66 K CA -1.025 55.218 56.287 -0.073 0.000 0.851 66 K CB 2.160 34.472 32.500 -0.314 0.000 1.395 66 K HN 0.682 nan 8.250 nan 0.000 0.440 67 Q N 1.023 120.784 119.800 -0.065 0.000 2.401 67 Q HA 0.385 4.725 4.340 -0.000 0.000 0.260 67 Q C 0.079 176.049 176.000 -0.049 0.000 1.034 67 Q CA 0.398 56.179 55.803 -0.036 0.000 0.737 67 Q CB 1.163 29.899 28.738 -0.005 0.000 1.227 67 Q HN 0.978 nan 8.270 nan 0.000 0.488 68 G N 3.573 112.341 108.800 -0.052 0.000 2.536 68 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.280 68 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.280 68 G C 0.212 175.059 174.900 -0.088 0.000 1.152 68 G CA 0.360 45.431 45.100 -0.049 0.000 0.970 68 G HN 0.683 nan 8.290 nan 0.000 0.549 69 D N 1.607 121.961 120.400 -0.076 0.000 2.355 69 D HA 0.425 5.065 4.640 -0.000 0.000 0.206 69 D C 1.595 177.797 176.300 -0.165 0.000 1.010 69 D CA 0.970 54.904 54.000 -0.110 0.000 0.875 69 D CB -0.052 40.725 40.800 -0.038 0.000 0.966 69 D HN 0.826 nan 8.370 nan 0.000 0.512 70 A N 0.336 123.107 122.820 -0.081 0.000 2.386 70 A HA 0.320 4.640 4.320 -0.000 0.000 0.248 70 A C -0.605 176.919 177.584 -0.100 0.000 1.082 70 A CA -0.107 51.926 52.037 -0.007 0.000 0.789 70 A CB 0.121 19.159 19.000 0.064 0.000 1.025 70 A HN -0.012 nan 8.150 nan 0.000 0.490 71 Y N 0.362 120.707 120.300 0.074 0.000 2.376 71 Y HA 0.372 4.921 4.550 -0.000 0.000 0.325 71 Y C 0.714 176.627 175.900 0.023 0.000 1.199 71 Y CA -0.027 58.101 58.100 0.048 0.000 1.206 71 Y CB 1.447 39.925 38.460 0.030 0.000 1.229 71 Y HN 0.494 nan 8.280 nan 0.000 0.480 72 K N 2.376 122.879 120.400 0.172 0.000 2.334 72 K HA 0.455 4.775 4.320 -0.000 0.000 0.265 72 K C -1.468 175.163 176.600 0.051 0.000 1.039 72 K CA -0.462 55.873 56.287 0.080 0.000 0.920 72 K CB 1.194 33.722 32.500 0.047 0.000 1.160 72 K HN 0.316 nan 8.250 nan 0.000 0.451 73 V N 3.315 123.228 119.914 -0.003 0.000 2.370 73 V HA 0.122 4.242 4.120 -0.000 0.000 0.283 73 V C -0.320 175.705 176.094 -0.114 0.000 1.023 73 V CA -0.930 61.324 62.300 -0.076 0.000 0.857 73 V CB 1.489 33.230 31.823 -0.136 0.000 0.985 73 V HN 0.614 nan 8.190 nan 0.000 0.443 74 D N 4.962 125.298 120.400 -0.107 0.000 2.308 74 D HA 0.608 5.248 4.640 -0.000 0.000 0.251 74 D C -0.003 176.205 176.300 -0.154 0.000 1.127 74 D CA 0.211 54.140 54.000 -0.118 0.000 0.876 74 D CB 1.525 42.276 40.800 -0.082 0.000 1.176 74 D HN 0.603 nan 8.370 nan 0.000 0.446 75 I N -2.276 118.181 120.570 -0.189 0.000 3.264 75 I HA 0.675 4.845 4.170 -0.000 0.000 0.315 75 I C -1.244 174.771 176.117 -0.171 0.000 1.154 75 I CA -1.155 60.022 61.300 -0.204 0.000 0.962 75 I CB 2.125 39.936 38.000 -0.315 0.000 1.265 75 I HN -0.022 nan 8.210 nan 0.000 0.463 76 V N 2.065 121.896 119.914 -0.139 0.000 2.357 76 V HA 0.289 4.409 4.120 -0.000 0.000 0.281 76 V C -1.090 174.959 176.094 -0.075 0.000 1.015 76 V CA -0.161 62.082 62.300 -0.095 0.000 0.827 76 V CB 1.014 32.800 31.823 -0.062 0.000 1.018 76 V HN 0.744 nan 8.190 nan 0.000 0.432 77 D N 4.126 124.484 120.400 -0.069 0.000 2.422 77 D HA 0.491 5.131 4.640 -0.000 0.000 0.227 77 D C 1.078 177.389 176.300 0.018 0.000 1.190 77 D CA 1.705 55.709 54.000 0.006 0.000 0.905 77 D CB 0.859 41.698 40.800 0.064 0.000 1.034 77 D HN 0.778 nan 8.370 nan 0.000 0.507 78 G N 3.802 112.614 108.800 0.019 0.000 2.889 78 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.308 78 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.308 78 G C 0.934 175.834 174.900 0.000 0.000 1.248 78 G CA 0.357 45.465 45.100 0.013 0.000 0.982 78 G HN 0.884 nan 8.290 nan 0.000 0.571 79 G N 0.378 109.177 108.800 -0.001 0.000 3.228 79 G HA2 0.484 4.444 3.960 -0.000 0.000 0.245 79 G HA3 0.484 4.444 3.960 -0.000 0.000 0.245 79 G C 0.417 175.309 174.900 -0.013 0.000 1.051 79 G CA 1.056 46.152 45.100 -0.008 0.000 0.809 79 G HN 0.642 nan 8.290 nan 0.000 0.531 80 K N 1.658 122.050 120.400 -0.014 0.000 2.213 80 K HA 0.298 4.618 4.320 -0.000 0.000 0.270 80 K C -0.382 176.192 176.600 -0.043 0.000 1.002 80 K CA -0.371 55.904 56.287 -0.020 0.000 0.868 80 K CB 0.999 33.494 32.500 -0.008 0.000 1.093 80 K HN 0.152 nan 8.250 nan 0.000 0.454 81 E N 3.659 123.831 120.200 -0.046 0.000 2.360 81 E HA 0.107 4.457 4.350 -0.000 0.000 0.269 81 E C -0.769 175.783 176.600 -0.080 0.000 1.022 81 E CA 0.214 56.574 56.400 -0.067 0.000 0.887 81 E CB 1.102 30.771 29.700 -0.052 0.000 0.990 81 E HN 0.333 nan 8.360 nan 0.000 0.426 82 K N 1.505 121.829 120.400 -0.127 0.000 2.502 82 K HA 0.350 4.669 4.320 -0.000 0.000 0.257 82 K C -1.066 175.437 176.600 -0.162 0.000 0.938 82 K CA -0.701 55.498 56.287 -0.146 0.000 0.819 82 K CB 2.341 34.706 32.500 -0.226 0.000 1.333 82 K HN 0.285 nan 8.250 nan 0.000 0.434 83 T N 2.418 116.905 114.554 -0.113 0.000 2.771 83 T HA 0.471 4.821 4.350 -0.000 0.000 0.281 83 T C -0.131 174.517 174.700 -0.086 0.000 0.982 83 T CA -0.477 61.569 62.100 -0.090 0.000 0.978 83 T CB 0.338 69.181 68.868 -0.043 0.000 0.930 83 T HN 0.313 nan 8.240 nan 0.000 0.447 84 I N 4.309 124.817 120.570 -0.103 0.000 2.362 84 I HA 0.349 4.519 4.170 -0.000 0.000 0.289 84 I C -0.207 175.930 176.117 0.033 0.000 0.994 84 I CA -0.990 60.279 61.300 -0.052 0.000 1.158 84 I CB 1.371 39.271 38.000 -0.167 0.000 1.315 84 I HN 0.361 nan 8.210 nan 0.000 0.451 85 I N 7.275 127.901 120.570 0.092 0.000 2.396 85 I HA 0.291 4.461 4.170 -0.000 0.000 0.289 85 I C -0.024 176.203 176.117 0.182 0.000 1.056 85 I CA 0.015 61.385 61.300 0.117 0.000 1.365 85 I CB 1.004 39.064 38.000 0.101 0.000 1.407 85 I HN 0.256 nan 8.210 nan 0.000 0.509 86 V N 6.541 126.580 119.914 0.207 0.000 2.891 86 V HA 0.464 4.584 4.120 -0.000 0.000 0.304 86 V C -0.002 176.279 176.094 0.312 0.000 1.171 86 V CA -0.443 62.032 62.300 0.291 0.000 0.943 86 V CB 2.566 34.606 31.823 0.361 0.000 1.037 86 V HN 0.932 nan 8.190 nan 0.000 0.427 87 T N 3.503 118.260 114.554 0.337 0.000 2.882 87 T HA 0.609 4.959 4.350 -0.000 0.000 0.287 87 T C 1.410 176.305 174.700 0.324 0.000 1.014 87 T CA 0.203 62.492 62.100 0.316 0.000 1.049 87 T CB 1.603 70.610 68.868 0.232 0.000 1.001 87 T HN 1.563 nan 8.240 nan 0.000 0.525 88 A N 1.610 124.651 122.820 0.369 0.000 1.986 88 A HA 0.061 4.381 4.320 -0.000 0.000 0.220 88 A C 2.653 180.345 177.584 0.181 0.000 1.171 88 A CA 2.012 54.265 52.037 0.360 0.000 0.640 88 A CB -1.599 17.690 19.000 0.481 0.000 0.811 88 A HN 1.349 nan 8.150 nan 0.000 0.451 89 A N -1.090 121.748 122.820 0.030 0.000 1.997 89 A HA -0.222 4.098 4.320 -0.000 0.000 0.221 89 A C 1.683 179.096 177.584 -0.284 0.000 1.172 89 A CA 1.651 53.575 52.037 -0.188 0.000 0.645 89 A CB -0.783 17.986 19.000 -0.386 0.000 0.813 89 A HN 0.720 nan 8.150 nan 0.000 0.454 90 H N -1.677 117.479 119.070 0.143 0.000 2.505 90 H HA 0.475 5.031 4.556 -0.000 0.000 0.289 90 H C -0.462 174.975 175.328 0.182 0.000 1.052 90 H CA -0.025 56.125 56.048 0.171 0.000 1.156 90 H CB -0.132 29.750 29.762 0.201 0.000 1.507 90 H HN 0.326 nan 8.280 nan 0.000 0.548 91 L N 1.081 122.394 121.223 0.150 0.000 2.354 91 L HA 0.571 4.911 4.340 -0.000 0.000 0.264 91 L C -0.121 176.786 176.870 0.061 0.000 1.008 91 L CA -1.013 53.823 54.840 -0.007 0.000 0.819 91 L CB 2.165 44.010 42.059 -0.357 0.000 1.339 91 L HN -0.118 nan 8.230 nan 0.000 0.420 92 R N 1.459 121.980 120.500 0.036 0.000 2.651 92 R HA 0.457 4.796 4.340 -0.000 0.000 0.278 92 R C -0.971 175.378 176.300 0.081 0.000 1.010 92 R CA -0.934 55.258 56.100 0.153 0.000 0.896 92 R CB 2.322 32.734 30.300 0.187 0.000 1.211 92 R HN 0.581 nan 8.270 nan 0.000 0.456 93 R N 1.333 121.944 120.500 0.184 0.000 2.537 93 R HA 0.037 4.377 4.340 -0.000 0.000 0.280 93 R C 0.330 176.601 176.300 -0.048 0.000 1.058 93 R CA 0.065 56.215 56.100 0.083 0.000 1.057 93 R CB 0.738 31.125 30.300 0.146 0.000 0.973 93 R HN 0.449 nan 8.270 nan 0.000 0.438 94 Q N 2.739 122.400 119.800 -0.232 0.000 2.314 94 Q HA 0.038 4.378 4.340 -0.000 0.000 0.258 94 Q C -0.722 175.262 176.000 -0.026 0.000 0.954 94 Q CA 0.072 55.722 55.803 -0.255 0.000 0.890 94 Q CB 0.701 29.201 28.738 -0.397 0.000 1.210 94 Q HN 0.545 nan 8.270 nan 0.000 0.410 95 E N 0.000 120.241 120.200 0.069 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.433 56.400 0.055 0.000 0.976 95 E CB 0.000 29.715 29.700 0.025 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440