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 2j6c_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLYILNSAIL PLKPGEEYTV KAKEITIQEA KELVTKEQFT SAIGHQATAE DATA SEQUENCE LLSSILGVNV PMNRVQIKVT HGDRILAFML KQRLPEGVVV KTTEELEKIG DATA SEQUENCE YELWLFEIQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.195 176.300 -0.175 0.000 1.140 1 M CA 0.000 55.202 55.300 -0.164 0.000 0.988 1 M CB 0.000 32.377 32.600 -0.371 0.000 1.302 2 L N 5.016 126.141 121.223 -0.163 0.000 2.276 2 L HA 0.661 5.012 4.340 0.017 0.000 0.286 2 L C -1.885 174.892 176.870 -0.155 0.000 1.061 2 L CA 0.285 55.098 54.840 -0.046 0.000 0.807 2 L CB 0.451 42.542 42.059 0.055 0.000 1.177 2 L HN 0.676 nan 8.230 nan 0.000 0.429 3 Y N 5.295 125.668 120.300 0.121 0.000 2.409 3 Y HA 0.563 5.122 4.550 0.015 0.000 0.339 3 Y C -0.107 175.859 175.900 0.110 0.000 1.033 3 Y CA -0.965 57.206 58.100 0.119 0.000 1.094 3 Y CB 1.606 40.112 38.460 0.076 0.000 1.210 3 Y HN 0.299 nan 8.280 nan 0.000 0.456 4 I N 5.251 125.974 120.570 0.254 0.000 2.330 4 I HA 0.368 4.548 4.170 0.017 0.000 0.289 4 I C -0.498 175.714 176.117 0.158 0.000 1.001 4 I CA -0.752 60.641 61.300 0.154 0.000 1.193 4 I CB 0.366 38.399 38.000 0.055 0.000 1.345 4 I HN 0.494 nan 8.210 nan 0.000 0.461 5 L N 5.553 126.871 121.223 0.158 0.000 2.323 5 L HA 0.473 4.823 4.340 0.017 0.000 0.265 5 L C 0.493 177.458 176.870 0.159 0.000 1.012 5 L CA -0.691 54.227 54.840 0.131 0.000 0.820 5 L CB 2.056 44.177 42.059 0.105 0.000 1.334 5 L HN 0.612 nan 8.230 nan 0.000 0.427 6 N N -0.699 118.080 118.700 0.132 0.000 2.328 6 N HA 0.118 4.869 4.740 0.017 0.000 0.247 6 N C -0.462 175.179 175.510 0.219 0.000 1.165 6 N CA -0.394 52.775 53.050 0.198 0.000 0.873 6 N CB 0.667 39.191 38.487 0.062 0.000 1.125 6 N HN 0.571 nan 8.380 nan 0.000 0.513 7 S N -1.736 114.057 115.700 0.154 0.000 2.607 7 S HA 0.652 5.133 4.470 0.017 0.000 0.273 7 S C -0.519 174.134 174.600 0.089 0.000 1.148 7 S CA -0.982 57.282 58.200 0.107 0.000 0.833 7 S CB 1.226 64.449 63.200 0.038 0.000 1.130 7 S HN 0.181 nan 8.310 nan 0.000 0.470 8 A N 1.513 124.364 122.820 0.052 0.000 3.074 8 A HA 0.461 4.791 4.320 0.017 0.000 0.251 8 A C 0.138 177.614 177.584 -0.181 0.000 1.695 8 A CA -0.423 51.635 52.037 0.035 0.000 1.343 8 A CB -1.279 17.738 19.000 0.029 0.000 1.078 8 A HN 0.821 nan 8.150 nan 0.000 0.644 9 I N 0.056 120.526 120.570 -0.166 0.000 2.488 9 I HA 0.439 4.620 4.170 0.017 0.000 0.299 9 I C -1.130 174.795 176.117 -0.319 0.000 0.984 9 I CA -1.130 60.041 61.300 -0.214 0.000 1.250 9 I CB 1.455 39.380 38.000 -0.124 0.000 1.389 9 I HN 0.149 nan 8.210 nan 0.000 0.488 10 L N 8.886 129.914 121.223 -0.325 0.000 2.408 10 L HA 0.439 4.789 4.340 0.017 0.000 0.257 10 L C -2.154 174.555 176.870 -0.268 0.000 1.053 10 L CA -1.869 52.762 54.840 -0.348 0.000 0.922 10 L CB 0.680 42.510 42.059 -0.382 0.000 1.261 10 L HN 0.388 nan 8.230 nan 0.000 0.458 11 P HA 0.172 nan 4.420 nan 0.000 0.238 11 P C -0.208 176.944 177.300 -0.246 0.000 1.794 11 P CA -0.204 62.769 63.100 -0.211 0.000 1.088 11 P CB -0.020 31.564 31.700 -0.193 0.000 1.923 12 L N 1.542 122.603 121.223 -0.271 0.000 2.397 12 L HA 0.226 4.576 4.340 0.017 0.000 0.271 12 L C 1.241 177.998 176.870 -0.188 0.000 1.148 12 L CA -0.436 54.181 54.840 -0.372 0.000 0.825 12 L CB 0.554 42.308 42.059 -0.508 0.000 1.117 12 L HN 0.168 nan 8.230 nan 0.000 0.456 13 K N 4.009 124.327 120.400 -0.136 0.000 2.379 13 K HA 0.202 4.533 4.320 0.017 0.000 0.284 13 K C -2.235 174.432 176.600 0.112 0.000 1.044 13 K CA -1.409 54.882 56.287 0.007 0.000 0.974 13 K CB 0.692 33.218 32.500 0.042 0.000 0.962 13 K HN 0.209 nan 8.250 nan 0.000 0.474 14 P HA 0.068 nan 4.420 nan 0.000 0.270 14 P C 0.281 177.621 177.300 0.066 0.000 1.223 14 P CA 0.268 63.410 63.100 0.070 0.000 0.785 14 P CB 0.664 32.383 31.700 0.030 0.000 0.923 15 G N -1.015 107.813 108.800 0.047 0.000 2.179 15 G HA2 -0.163 3.808 3.960 0.017 0.000 0.220 15 G HA3 -0.163 3.808 3.960 0.017 0.000 0.220 15 G C 0.057 174.952 174.900 -0.009 0.000 0.990 15 G CA -0.035 45.078 45.100 0.021 0.000 0.646 15 G HN 0.587 nan 8.290 nan 0.000 0.517 16 E N 0.075 120.245 120.200 -0.050 0.000 2.416 16 E HA 0.659 5.019 4.350 0.017 0.000 0.273 16 E C -0.529 175.875 176.600 -0.328 0.000 0.935 16 E CA -0.668 55.606 56.400 -0.209 0.000 0.784 16 E CB 1.284 30.761 29.700 -0.371 0.000 1.301 16 E HN 0.350 nan 8.360 nan 0.000 0.454 17 E N 0.871 120.873 120.200 -0.330 0.000 2.222 17 E HA 0.461 4.821 4.350 0.017 0.000 0.272 17 E C -0.912 175.460 176.600 -0.381 0.000 0.982 17 E CA -0.665 55.597 56.400 -0.231 0.000 0.842 17 E CB 1.415 31.073 29.700 -0.069 0.000 1.144 17 E HN 0.336 nan 8.360 nan 0.000 0.397 18 Y N -0.390 119.968 120.300 0.097 0.000 2.545 18 Y HA 0.348 4.906 4.550 0.014 0.000 0.348 18 Y C -0.060 175.892 175.900 0.087 0.000 1.002 18 Y CA -0.834 57.337 58.100 0.117 0.000 1.039 18 Y CB 2.421 40.902 38.460 0.036 0.000 1.271 18 Y HN 0.276 nan 8.280 nan 0.000 0.467 19 T N 2.501 117.215 114.554 0.267 0.000 2.792 19 T HA 0.615 4.976 4.350 0.017 0.000 0.280 19 T C -1.127 173.687 174.700 0.190 0.000 0.990 19 T CA -0.640 61.568 62.100 0.180 0.000 0.960 19 T CB 0.953 69.897 68.868 0.126 0.000 0.939 19 T HN 0.326 nan 8.240 nan 0.000 0.439 20 V N 4.688 124.699 119.914 0.161 0.000 2.487 20 V HA 0.468 4.598 4.120 0.017 0.000 0.298 20 V C -0.264 175.935 176.094 0.176 0.000 1.028 20 V CA -1.106 61.297 62.300 0.173 0.000 0.860 20 V CB 1.815 33.733 31.823 0.158 0.000 0.991 20 V HN 0.645 nan 8.190 nan 0.000 0.427 21 K N 3.263 123.764 120.400 0.169 0.000 2.143 21 K HA 0.848 5.179 4.320 0.017 0.000 0.272 21 K C -0.238 176.451 176.600 0.149 0.000 1.001 21 K CA -0.207 56.163 56.287 0.137 0.000 0.915 21 K CB 2.100 34.660 32.500 0.100 0.000 1.047 21 K HN 0.836 nan 8.250 nan 0.000 0.458 22 A N 2.951 125.839 122.820 0.113 0.000 2.398 22 A HA 0.612 4.942 4.320 0.017 0.000 0.301 22 A C -0.936 176.713 177.584 0.108 0.000 1.041 22 A CA -0.822 51.232 52.037 0.027 0.000 0.711 22 A CB 1.150 20.186 19.000 0.061 0.000 1.240 22 A HN 0.758 nan 8.150 nan 0.000 0.420 23 K N 1.535 121.961 120.400 0.044 0.000 2.556 23 K HA 0.593 4.923 4.320 0.017 0.000 0.274 23 K C -0.929 175.406 176.600 -0.442 0.000 0.966 23 K CA -0.737 55.510 56.287 -0.066 0.000 0.865 23 K CB 1.825 34.263 32.500 -0.103 0.000 1.444 23 K HN 0.598 nan 8.250 nan 0.000 0.433 24 E N 2.628 122.213 120.200 -1.025 0.000 2.331 24 E HA 0.286 4.647 4.350 0.017 0.000 0.272 24 E C -0.456 175.786 176.600 -0.597 0.000 1.036 24 E CA -0.721 54.902 56.400 -1.295 0.000 0.864 24 E CB 0.699 29.522 29.700 -1.461 0.000 1.035 24 E HN 0.545 nan 8.360 nan 0.000 0.408 25 I N -0.071 120.229 120.570 -0.450 0.000 3.067 25 I HA 0.538 4.718 4.170 0.017 0.000 0.312 25 I C 0.095 176.092 176.117 -0.200 0.000 1.073 25 I CA -0.958 60.191 61.300 -0.250 0.000 1.016 25 I CB 1.943 39.848 38.000 -0.158 0.000 1.227 25 I HN 0.444 nan 8.210 nan 0.000 0.456 26 T N -0.138 114.336 114.554 -0.133 0.000 2.847 26 T HA 0.370 4.730 4.350 0.017 0.000 0.279 26 T C 0.983 175.658 174.700 -0.042 0.000 0.984 26 T CA -0.500 61.544 62.100 -0.094 0.000 0.988 26 T CB 1.389 70.211 68.868 -0.078 0.000 1.040 26 T HN 0.514 nan 8.240 nan 0.000 0.528 27 I N 0.932 121.500 120.570 -0.005 0.000 2.194 27 I HA -0.131 4.049 4.170 0.017 0.000 0.246 27 I C 2.767 178.886 176.117 0.003 0.000 1.093 27 I CA 1.503 62.822 61.300 0.031 0.000 1.355 27 I CB -1.087 36.953 38.000 0.067 0.000 1.046 27 I HN 0.789 nan 8.210 nan 0.000 0.413 28 Q N 0.903 120.697 119.800 -0.011 0.000 2.084 28 Q HA -0.215 4.135 4.340 0.017 0.000 0.202 28 Q C 2.076 178.063 176.000 -0.022 0.000 0.978 28 Q CA 1.855 57.649 55.803 -0.015 0.000 0.844 28 Q CB -0.266 28.462 28.738 -0.018 0.000 0.898 28 Q HN 0.566 nan 8.270 nan 0.000 0.426 29 E N -0.459 119.721 120.200 -0.033 0.000 2.110 29 E HA -0.160 4.200 4.350 0.017 0.000 0.193 29 E C 1.859 178.439 176.600 -0.033 0.000 0.988 29 E CA 0.947 57.325 56.400 -0.036 0.000 0.804 29 E CB -0.231 29.436 29.700 -0.054 0.000 0.745 29 E HN 0.507 nan 8.360 nan 0.000 0.458 30 A N 1.547 124.348 122.820 -0.031 0.000 1.902 30 A HA -0.234 4.097 4.320 0.017 0.000 0.217 30 A C 2.062 179.616 177.584 -0.049 0.000 1.181 30 A CA 1.806 53.822 52.037 -0.034 0.000 0.623 30 A CB -0.326 18.666 19.000 -0.013 0.000 0.818 30 A HN 0.045 nan 8.150 nan 0.000 0.443 31 K N 0.464 120.844 120.400 -0.033 0.000 2.057 31 K HA -0.163 4.168 4.320 0.017 0.000 0.207 31 K C 1.737 178.322 176.600 -0.026 0.000 1.049 31 K CA 2.059 58.327 56.287 -0.032 0.000 0.931 31 K CB -0.364 32.128 32.500 -0.015 0.000 0.714 31 K HN 0.606 nan 8.250 nan 0.000 0.440 32 E N -0.110 120.079 120.200 -0.019 0.000 2.085 32 E HA -0.190 4.171 4.350 0.017 0.000 0.194 32 E C 1.878 178.474 176.600 -0.006 0.000 0.994 32 E CA 1.384 57.779 56.400 -0.009 0.000 0.801 32 E CB -0.153 29.542 29.700 -0.009 0.000 0.743 32 E HN 0.116 nan 8.360 nan 0.000 0.453 33 L N 0.244 121.455 121.223 -0.020 0.000 1.994 33 L HA -0.165 4.185 4.340 0.017 0.000 0.208 33 L C 2.512 179.371 176.870 -0.018 0.000 1.071 33 L CA 1.456 56.287 54.840 -0.016 0.000 0.745 33 L CB -1.021 41.020 42.059 -0.030 0.000 0.892 33 L HN 0.173 nan 8.230 nan 0.000 0.431 34 V N -5.603 114.255 119.914 -0.093 0.000 3.461 34 V HA -0.004 4.126 4.120 0.017 0.000 0.267 34 V C 1.714 177.841 176.094 0.055 0.000 1.186 34 V CA 1.399 63.593 62.300 -0.178 0.000 1.154 34 V CB -0.850 30.642 31.823 -0.551 0.000 0.802 34 V HN 0.409 nan 8.190 nan 0.000 0.474 35 T N -0.413 114.168 114.554 0.045 0.000 3.037 35 T HA 0.184 4.545 4.350 0.017 0.000 0.252 35 T C 1.574 176.320 174.700 0.076 0.000 1.073 35 T CA 0.449 62.593 62.100 0.073 0.000 1.091 35 T CB 0.031 68.921 68.868 0.037 0.000 0.935 35 T HN 0.346 nan 8.240 nan 0.000 0.488 36 K N 0.886 121.325 120.400 0.065 0.000 2.380 36 K HA 0.312 4.643 4.320 0.017 0.000 0.198 36 K C 0.268 176.905 176.600 0.060 0.000 1.070 36 K CA 0.307 56.624 56.287 0.052 0.000 1.040 36 K CB 1.046 33.566 32.500 0.032 0.000 0.903 36 K HN 0.441 nan 8.250 nan 0.000 0.549 37 E N 1.074 121.330 120.200 0.093 0.000 2.312 37 E HA 0.239 4.600 4.350 0.017 0.000 0.267 37 E C -0.684 175.997 176.600 0.136 0.000 0.894 37 E CA -0.617 55.839 56.400 0.092 0.000 0.773 37 E CB 1.859 31.610 29.700 0.086 0.000 1.241 37 E HN -0.025 nan 8.360 nan 0.000 0.432 38 Q N 1.358 121.194 119.800 0.059 0.000 2.395 38 Q HA 0.251 4.602 4.340 0.017 0.000 0.271 38 Q C -0.713 175.332 176.000 0.075 0.000 1.026 38 Q CA 0.486 56.287 55.803 -0.003 0.000 0.900 38 Q CB 0.231 28.936 28.738 -0.055 0.000 1.266 38 Q HN 0.370 nan 8.270 nan 0.000 0.430 39 F N -2.223 117.677 119.950 -0.084 0.000 2.654 39 F HA 0.590 5.127 4.527 0.016 0.000 0.308 39 F C -1.268 174.463 175.800 -0.115 0.000 1.108 39 F CA -0.936 56.996 58.000 -0.114 0.000 0.957 39 F CB 1.466 40.431 39.000 -0.057 0.000 1.309 39 F HN 0.197 nan 8.300 nan 0.000 0.446 40 T N 1.751 116.338 114.554 0.055 0.000 2.812 40 T HA 0.456 4.817 4.350 0.017 0.000 0.282 40 T C -0.763 174.108 174.700 0.285 0.000 0.990 40 T CA -0.682 61.454 62.100 0.060 0.000 0.960 40 T CB 1.361 70.218 68.868 -0.018 0.000 0.948 40 T HN 0.829 nan 8.240 nan 0.000 0.438 41 S N 1.842 117.721 115.700 0.298 0.000 2.523 41 S HA 0.546 5.027 4.470 0.017 0.000 0.275 41 S C 0.607 175.320 174.600 0.188 0.000 1.281 41 S CA -0.566 57.789 58.200 0.258 0.000 1.050 41 S CB 0.263 63.599 63.200 0.227 0.000 0.937 41 S HN 0.844 nan 8.310 nan 0.000 0.492 42 A N 5.976 128.900 122.820 0.172 0.000 2.676 42 A HA 0.382 4.713 4.320 0.017 0.000 0.297 42 A C 0.113 177.744 177.584 0.078 0.000 1.132 42 A CA -0.473 51.634 52.037 0.116 0.000 0.972 42 A CB -0.022 19.042 19.000 0.108 0.000 1.197 42 A HN 0.717 nan 8.150 nan 0.000 0.524 43 I N 0.918 121.531 120.570 0.071 0.000 2.556 43 I HA 0.125 4.306 4.170 0.017 0.000 0.284 43 I C 1.322 177.463 176.117 0.039 0.000 1.114 43 I CA 0.631 61.957 61.300 0.043 0.000 1.418 43 I CB 0.987 38.992 38.000 0.009 0.000 1.394 43 I HN 0.296 nan 8.210 nan 0.000 0.552 44 G N 5.794 114.625 108.800 0.051 0.000 3.393 44 G HA2 0.015 3.986 3.960 0.017 0.000 0.255 44 G HA3 0.015 3.986 3.960 0.017 0.000 0.255 44 G C 0.340 175.299 174.900 0.097 0.000 1.097 44 G CA 0.038 45.171 45.100 0.056 0.000 0.780 44 G HN 0.716 nan 8.290 nan 0.000 0.540 45 H N 0.167 119.209 119.070 -0.047 0.000 2.840 45 H HA 0.248 4.814 4.556 0.017 0.000 0.340 45 H C 0.682 175.962 175.328 -0.080 0.000 1.004 45 H CA -0.476 55.537 56.048 -0.058 0.000 1.288 45 H CB 2.322 32.043 29.762 -0.069 0.000 1.607 45 H HN 0.051 nan 8.280 nan 0.000 0.522 46 Q N 4.243 123.805 119.800 -0.397 0.000 2.050 46 Q HA -0.049 4.301 4.340 0.017 0.000 0.202 46 Q C 1.883 177.691 176.000 -0.319 0.000 0.980 46 Q CA 2.346 57.979 55.803 -0.283 0.000 0.840 46 Q CB -0.179 28.428 28.738 -0.219 0.000 0.898 46 Q HN 0.760 nan 8.270 nan 0.000 0.424 47 A N -0.801 121.705 122.820 -0.524 0.000 1.933 47 A HA -0.165 4.165 4.320 0.017 0.000 0.218 47 A C 2.278 179.766 177.584 -0.161 0.000 1.175 47 A CA 1.932 53.808 52.037 -0.269 0.000 0.628 47 A CB -0.965 17.929 19.000 -0.176 0.000 0.814 47 A HN 0.496 nan 8.150 nan 0.000 0.444 48 T N 0.152 114.661 114.554 -0.075 0.000 2.777 48 T HA 0.030 4.390 4.350 0.017 0.000 0.266 48 T C 2.245 176.768 174.700 -0.296 0.000 1.040 48 T CA 1.405 63.336 62.100 -0.281 0.000 1.141 48 T CB -0.406 68.275 68.868 -0.312 0.000 0.868 48 T HN 0.591 nan 8.240 nan 0.000 0.444 49 A N 1.667 124.379 122.820 -0.181 0.000 1.908 49 A HA -0.163 4.168 4.320 0.017 0.000 0.218 49 A C 2.193 179.706 177.584 -0.118 0.000 1.181 49 A CA 1.735 53.694 52.037 -0.130 0.000 0.627 49 A CB -0.544 18.406 19.000 -0.083 0.000 0.818 49 A HN 0.570 nan 8.150 nan 0.000 0.445 50 E N -0.864 119.264 120.200 -0.119 0.000 2.072 50 E HA -0.151 4.209 4.350 0.017 0.000 0.191 50 E C 1.963 178.509 176.600 -0.090 0.000 0.985 50 E CA 1.086 57.432 56.400 -0.089 0.000 0.801 50 E CB -0.244 29.406 29.700 -0.083 0.000 0.750 50 E HN 0.495 nan 8.360 nan 0.000 0.452 51 L N 1.088 122.235 121.223 -0.126 0.000 1.994 51 L HA -0.183 4.167 4.340 0.017 0.000 0.208 51 L C 2.051 178.852 176.870 -0.115 0.000 1.071 51 L CA 1.623 56.392 54.840 -0.119 0.000 0.745 51 L CB -0.434 41.519 42.059 -0.177 0.000 0.892 51 L HN 0.123 nan 8.230 nan 0.000 0.431 52 L N -1.128 119.992 121.223 -0.171 0.000 2.012 52 L HA -0.230 4.120 4.340 0.017 0.000 0.210 52 L C 2.500 179.329 176.870 -0.068 0.000 1.073 52 L CA 1.549 56.317 54.840 -0.119 0.000 0.748 52 L CB -0.699 41.271 42.059 -0.148 0.000 0.891 52 L HN 0.264 nan 8.230 nan 0.000 0.431 53 S N -0.719 114.942 115.700 -0.064 0.000 2.370 53 S HA -0.184 4.296 4.470 0.017 0.000 0.226 53 S C 2.187 176.775 174.600 -0.020 0.000 1.033 53 S CA 1.590 59.771 58.200 -0.033 0.000 1.011 53 S CB -0.171 63.015 63.200 -0.024 0.000 0.852 53 S HN 0.361 nan 8.310 nan 0.000 0.457 54 S N 1.923 117.610 115.700 -0.023 0.000 2.355 54 S HA -0.015 4.465 4.470 0.017 0.000 0.222 54 S C 1.983 176.585 174.600 0.004 0.000 1.031 54 S CA 1.392 59.587 58.200 -0.008 0.000 0.993 54 S CB -0.481 62.715 63.200 -0.007 0.000 0.859 54 S HN 0.734 nan 8.310 nan 0.000 0.453 55 I N -0.971 119.604 120.570 0.008 0.000 2.761 55 I HA 0.052 4.232 4.170 0.017 0.000 0.261 55 I C 1.457 177.587 176.117 0.022 0.000 1.198 55 I CA 1.337 62.657 61.300 0.032 0.000 1.482 55 I CB -0.295 37.749 38.000 0.073 0.000 1.100 55 I HN 0.167 nan 8.210 nan 0.000 0.445 56 L N 1.509 122.734 121.223 0.002 0.000 2.554 56 L HA 0.390 4.740 4.340 0.017 0.000 0.225 56 L C 1.588 178.455 176.870 -0.005 0.000 1.104 56 L CA 0.567 55.402 54.840 -0.008 0.000 0.866 56 L CB -0.247 41.790 42.059 -0.036 0.000 1.047 56 L HN 0.509 nan 8.230 nan 0.000 0.468 57 G N 1.795 110.595 108.800 0.001 0.000 2.305 57 G HA2 -0.232 3.739 3.960 0.017 0.000 0.287 57 G HA3 -0.232 3.739 3.960 0.017 0.000 0.287 57 G C 0.062 174.971 174.900 0.015 0.000 1.036 57 G CA 0.528 45.632 45.100 0.007 0.000 0.887 57 G HN 0.339 nan 8.290 nan 0.000 0.505 58 V N -3.379 116.543 119.914 0.013 0.000 3.007 58 V HA 0.814 4.944 4.120 0.017 0.000 0.311 58 V C -0.011 176.115 176.094 0.054 0.000 1.120 58 V CA -1.514 60.812 62.300 0.043 0.000 0.980 58 V CB 2.098 33.947 31.823 0.043 0.000 1.033 58 V HN 0.352 nan 8.190 nan 0.000 0.429 59 N N 2.505 121.262 118.700 0.095 0.000 2.402 59 N HA 0.288 5.039 4.740 0.017 0.000 0.259 59 N C -0.688 174.917 175.510 0.157 0.000 1.167 59 N CA 0.076 53.182 53.050 0.093 0.000 0.949 59 N CB 0.527 39.060 38.487 0.076 0.000 1.212 59 N HN 0.696 nan 8.380 nan 0.000 0.493 60 V N 6.713 126.680 119.914 0.090 0.000 2.275 60 V HA 0.393 4.524 4.120 0.017 0.000 0.272 60 V C -1.895 174.237 176.094 0.064 0.000 1.028 60 V CA -1.449 60.912 62.300 0.102 0.000 0.810 60 V CB 0.844 32.660 31.823 -0.013 0.000 1.043 60 V HN 0.643 nan 8.190 nan 0.000 0.453 61 P HA 0.270 nan 4.420 nan 0.000 0.279 61 P C -0.259 177.059 177.300 0.031 0.000 1.252 61 P CA -0.784 62.341 63.100 0.042 0.000 0.811 61 P CB 1.109 32.835 31.700 0.043 0.000 1.035 62 M N 2.451 122.053 119.600 0.003 0.000 2.239 62 M HA 0.126 4.616 4.480 0.017 0.000 0.348 62 M C -0.469 175.842 176.300 0.018 0.000 1.239 62 M CA 0.632 55.933 55.300 0.003 0.000 1.114 62 M CB -0.342 32.245 32.600 -0.022 0.000 1.641 62 M HN 0.242 nan 8.290 nan 0.000 0.453 63 N N 3.718 122.437 118.700 0.031 0.000 2.793 63 N HA 0.217 4.968 4.740 0.017 0.000 0.251 63 N C -1.515 174.016 175.510 0.036 0.000 1.308 63 N CA -0.367 52.704 53.050 0.036 0.000 0.781 63 N CB 0.905 39.425 38.487 0.055 0.000 1.439 63 N HN 0.680 nan 8.380 nan 0.000 0.562 64 R N 1.859 122.373 120.500 0.023 0.000 4.164 64 R HA 0.166 4.516 4.340 0.017 0.000 0.195 64 R C 0.029 176.338 176.300 0.016 0.000 1.712 64 R CA -0.137 55.975 56.100 0.019 0.000 1.457 64 R CB -0.379 29.929 30.300 0.013 0.000 1.387 64 R HN 0.351 nan 8.270 nan 0.000 0.785 65 V N -1.508 118.419 119.914 0.022 0.000 2.630 65 V HA 0.346 4.477 4.120 0.017 0.000 0.305 65 V C -0.010 176.084 176.094 0.001 0.000 1.046 65 V CA -1.207 61.103 62.300 0.017 0.000 0.934 65 V CB 1.955 33.798 31.823 0.033 0.000 1.003 65 V HN 0.376 nan 8.190 nan 0.000 0.451 66 Q N 2.739 122.532 119.800 -0.011 0.000 2.288 66 Q HA 0.638 4.988 4.340 0.017 0.000 0.254 66 Q C -0.551 175.418 176.000 -0.053 0.000 0.932 66 Q CA -0.448 55.335 55.803 -0.035 0.000 0.902 66 Q CB 1.233 29.951 28.738 -0.033 0.000 1.203 66 Q HN 0.920 nan 8.270 nan 0.000 0.415 67 I N 0.005 120.509 120.570 -0.110 0.000 2.892 67 I HA 0.657 4.837 4.170 0.017 0.000 0.306 67 I C -1.354 174.623 176.117 -0.233 0.000 1.078 67 I CA -1.093 60.086 61.300 -0.202 0.000 1.032 67 I CB 2.253 40.015 38.000 -0.397 0.000 1.229 67 I HN 0.317 nan 8.210 nan 0.000 0.435 68 K N 4.125 124.373 120.400 -0.253 0.000 2.471 68 K HA 0.511 4.841 4.320 0.017 0.000 0.252 68 K C -1.012 175.430 176.600 -0.263 0.000 0.938 68 K CA -0.636 55.520 56.287 -0.218 0.000 0.796 68 K CB 2.575 35.006 32.500 -0.115 0.000 1.161 68 K HN 0.710 nan 8.250 nan 0.000 0.425 69 V N -0.712 119.027 119.914 -0.292 0.000 2.612 69 V HA 0.752 4.883 4.120 0.017 0.000 0.301 69 V C 0.205 176.176 176.094 -0.206 0.000 1.046 69 V CA -0.297 61.865 62.300 -0.229 0.000 0.946 69 V CB 1.647 33.327 31.823 -0.239 0.000 1.003 69 V HN 0.793 nan 8.190 nan 0.000 0.459 70 T N 1.102 115.611 114.554 -0.075 0.000 2.645 70 T HA 0.421 4.782 4.350 0.017 0.000 0.273 70 T C -0.473 174.248 174.700 0.036 0.000 0.960 70 T CA -0.618 61.458 62.100 -0.040 0.000 1.051 70 T CB 1.130 70.025 68.868 0.044 0.000 1.366 70 T HN 0.928 nan 8.240 nan 0.000 0.536 71 H N 0.321 119.564 119.070 0.288 0.000 3.070 71 H HA 0.261 4.827 4.556 0.017 0.000 0.313 71 H C 1.490 176.905 175.328 0.146 0.000 0.997 71 H CA 1.656 57.834 56.048 0.216 0.000 1.438 71 H CB 0.163 30.013 29.762 0.148 0.000 1.455 71 H HN 1.047 nan 8.280 nan 0.000 0.575 72 G N 3.444 112.388 108.800 0.240 0.000 2.217 72 G HA2 -0.241 3.729 3.960 0.017 0.000 0.246 72 G HA3 -0.241 3.729 3.960 0.017 0.000 0.246 72 G C 0.127 175.113 174.900 0.142 0.000 0.990 72 G CA 0.128 45.328 45.100 0.166 0.000 0.627 72 G HN 0.570 nan 8.290 nan 0.000 0.522 73 D N 0.649 121.143 120.400 0.155 0.000 2.358 73 D HA 0.604 5.254 4.640 0.017 0.000 0.244 73 D C 0.979 177.379 176.300 0.166 0.000 1.163 73 D CA 0.189 54.293 54.000 0.173 0.000 0.945 73 D CB 0.575 41.520 40.800 0.241 0.000 1.152 73 D HN 0.418 nan 8.370 nan 0.000 0.451 74 R N 0.441 121.051 120.500 0.184 0.000 2.795 74 R HA 0.661 5.011 4.340 0.017 0.000 0.275 74 R C -0.602 175.845 176.300 0.246 0.000 0.981 74 R CA -0.866 55.347 56.100 0.190 0.000 0.917 74 R CB 1.868 32.252 30.300 0.140 0.000 1.202 74 R HN 0.333 nan 8.270 nan 0.000 0.469 75 I N 2.442 123.175 120.570 0.272 0.000 2.466 75 I HA 0.224 4.404 4.170 0.017 0.000 0.289 75 I C -1.020 175.280 176.117 0.305 0.000 1.026 75 I CA -1.036 60.445 61.300 0.302 0.000 1.078 75 I CB 2.096 40.270 38.000 0.290 0.000 1.249 75 I HN 0.224 nan 8.210 nan 0.000 0.429 76 L N 7.276 128.636 121.223 0.229 0.000 2.255 76 L HA 0.696 5.047 4.340 0.017 0.000 0.289 76 L C -0.098 176.917 176.870 0.241 0.000 1.046 76 L CA -0.173 54.779 54.840 0.187 0.000 0.816 76 L CB 0.761 42.873 42.059 0.088 0.000 1.197 76 L HN 0.651 nan 8.230 nan 0.000 0.427 77 A N 5.205 128.220 122.820 0.324 0.000 2.288 77 A HA 0.487 4.818 4.320 0.017 0.000 0.320 77 A C -0.921 176.874 177.584 0.350 0.000 1.217 77 A CA -0.506 51.745 52.037 0.355 0.000 0.840 77 A CB 0.192 19.486 19.000 0.489 0.000 1.179 77 A HN 0.668 nan 8.150 nan 0.000 0.504 78 F N 3.210 123.256 119.950 0.160 0.000 2.424 78 F HA 0.637 5.175 4.527 0.017 0.000 0.356 78 F C -0.133 175.762 175.800 0.158 0.000 1.110 78 F CA -0.220 57.863 58.000 0.140 0.000 1.161 78 F CB 0.645 39.665 39.000 0.034 0.000 1.115 78 F HN 0.487 nan 8.300 nan 0.000 0.507 79 M N 7.861 127.355 119.600 -0.176 0.000 2.142 79 M HA 0.337 4.828 4.480 0.017 0.000 0.299 79 M C -0.963 175.209 176.300 -0.213 0.000 0.960 79 M CA -0.493 54.767 55.300 -0.067 0.000 0.920 79 M CB 1.862 34.514 32.600 0.086 0.000 1.541 79 M HN 0.464 nan 8.290 nan 0.000 0.429 80 L N 3.033 124.186 121.223 -0.115 0.000 2.483 80 L HA 0.094 4.444 4.340 0.017 0.000 0.276 80 L C 1.216 178.081 176.870 -0.008 0.000 1.213 80 L CA 0.239 55.055 54.840 -0.039 0.000 0.843 80 L CB 0.536 42.629 42.059 0.057 0.000 1.107 80 L HN 0.752 nan 8.230 nan 0.000 0.487 81 K N 1.234 121.638 120.400 0.007 0.000 2.459 81 K HA 0.039 4.369 4.320 0.017 0.000 0.193 81 K C -0.136 176.471 176.600 0.012 0.000 1.030 81 K CA 0.476 56.769 56.287 0.009 0.000 1.026 81 K CB 0.256 32.754 32.500 -0.003 0.000 0.809 81 K HN 0.548 nan 8.250 nan 0.000 0.504 82 Q N 0.175 119.985 119.800 0.017 0.000 2.394 82 Q HA 0.292 4.643 4.340 0.017 0.000 0.273 82 Q C -1.049 174.957 176.000 0.011 0.000 1.089 82 Q CA -0.830 54.981 55.803 0.013 0.000 0.812 82 Q CB 2.622 31.371 28.738 0.018 0.000 1.353 82 Q HN -0.013 nan 8.270 nan 0.000 0.438 83 R N 2.199 122.702 120.500 0.005 0.000 2.340 83 R HA 0.369 4.720 4.340 0.017 0.000 0.300 83 R C -1.016 175.286 176.300 0.003 0.000 1.069 83 R CA -0.073 56.028 56.100 0.001 0.000 0.984 83 R CB 0.400 30.697 30.300 -0.005 0.000 1.003 83 R HN 0.555 nan 8.270 nan 0.000 0.459 84 L N 5.781 127.006 121.223 0.002 0.000 2.344 84 L HA 0.500 4.850 4.340 0.017 0.000 0.272 84 L C -1.785 175.085 176.870 -0.001 0.000 1.035 84 L CA -2.418 52.424 54.840 0.003 0.000 0.807 84 L CB 1.568 43.629 42.059 0.003 0.000 1.237 84 L HN 0.578 nan 8.230 nan 0.000 0.442 85 P HA 0.047 nan 4.420 nan 0.000 0.268 85 P C -0.695 176.604 177.300 -0.002 0.000 1.208 85 P CA -0.268 62.832 63.100 -0.000 0.000 0.777 85 P CB 0.400 32.102 31.700 0.002 0.000 0.875 86 E N 0.560 120.758 120.200 -0.003 0.000 2.392 86 E HA 0.238 4.598 4.350 0.017 0.000 0.264 86 E C 1.152 177.752 176.600 0.000 0.000 1.024 86 E CA 0.956 57.354 56.400 -0.004 0.000 0.903 86 E CB 0.113 29.809 29.700 -0.006 0.000 0.963 86 E HN 0.788 nan 8.360 nan 0.000 0.432 87 G N 1.862 110.663 108.800 0.002 0.000 2.258 87 G HA2 -0.281 3.690 3.960 0.017 0.000 0.233 87 G HA3 -0.281 3.690 3.960 0.017 0.000 0.233 87 G C 0.309 175.216 174.900 0.012 0.000 1.006 87 G CA 0.027 45.131 45.100 0.007 0.000 0.620 87 G HN 0.448 nan 8.290 nan 0.000 0.511 88 V N 1.730 121.650 119.914 0.009 0.000 2.508 88 V HA 0.488 4.619 4.120 0.017 0.000 0.281 88 V C 0.535 176.639 176.094 0.016 0.000 1.041 88 V CA -0.157 62.151 62.300 0.015 0.000 1.016 88 V CB 1.574 33.404 31.823 0.012 0.000 0.984 88 V HN 0.352 nan 8.190 nan 0.000 0.478 89 V N 6.293 126.231 119.914 0.040 0.000 2.350 89 V HA 0.302 4.432 4.120 0.017 0.000 0.285 89 V C 0.083 176.249 176.094 0.120 0.000 1.014 89 V CA -0.683 61.663 62.300 0.078 0.000 0.831 89 V CB 1.758 33.648 31.823 0.111 0.000 1.000 89 V HN 0.611 nan 8.190 nan 0.000 0.433 90 V N 5.904 125.895 119.914 0.130 0.000 2.655 90 V HA 0.092 4.222 4.120 0.017 0.000 0.300 90 V C 1.280 177.521 176.094 0.244 0.000 1.044 90 V CA 0.275 62.670 62.300 0.157 0.000 1.095 90 V CB 0.867 32.756 31.823 0.110 0.000 0.952 90 V HN 0.893 nan 8.190 nan 0.000 0.485 91 K N 1.746 122.219 120.400 0.122 0.000 2.334 91 K HA 0.102 4.432 4.320 0.017 0.000 0.195 91 K C 0.673 177.291 176.600 0.031 0.000 1.045 91 K CA 0.616 56.940 56.287 0.062 0.000 1.004 91 K CB 0.421 32.943 32.500 0.036 0.000 0.837 91 K HN 0.868 nan 8.250 nan 0.000 0.510 92 T N -2.057 112.530 114.554 0.056 0.000 2.907 92 T HA 0.137 4.497 4.350 0.017 0.000 0.292 92 T C 1.167 175.899 174.700 0.053 0.000 1.043 92 T CA -0.672 61.448 62.100 0.035 0.000 1.003 92 T CB 1.788 70.676 68.868 0.032 0.000 1.084 92 T HN 0.078 nan 8.240 nan 0.000 0.483 93 T N -0.496 114.075 114.554 0.027 0.000 2.867 93 T HA -0.098 4.262 4.350 0.017 0.000 0.268 93 T C 1.382 176.121 174.700 0.066 0.000 1.057 93 T CA 1.316 63.436 62.100 0.034 0.000 1.136 93 T CB -0.606 68.266 68.868 0.005 0.000 0.874 93 T HN 0.690 nan 8.240 nan 0.000 0.466 94 E N 1.289 121.524 120.200 0.057 0.000 2.077 94 E HA -0.073 4.287 4.350 0.017 0.000 0.193 94 E C 2.213 178.862 176.600 0.081 0.000 0.989 94 E CA 1.289 57.728 56.400 0.066 0.000 0.800 94 E CB -0.316 29.413 29.700 0.048 0.000 0.746 94 E HN 0.646 nan 8.360 nan 0.000 0.452 95 E N 0.523 120.770 120.200 0.078 0.000 2.077 95 E HA -0.134 4.226 4.350 0.017 0.000 0.193 95 E C 1.791 178.462 176.600 0.119 0.000 0.989 95 E CA 0.904 57.355 56.400 0.086 0.000 0.800 95 E CB -0.175 29.572 29.700 0.077 0.000 0.746 95 E HN 0.221 nan 8.360 nan 0.000 0.452 96 L N 0.381 121.691 121.223 0.145 0.000 2.042 96 L HA -0.201 4.149 4.340 0.017 0.000 0.210 96 L C 2.437 179.474 176.870 0.279 0.000 1.076 96 L CA 1.741 56.711 54.840 0.215 0.000 0.749 96 L CB -0.494 41.693 42.059 0.214 0.000 0.893 96 L HN 0.211 nan 8.230 nan 0.000 0.432 97 E N -0.092 120.255 120.200 0.246 0.000 2.106 97 E HA -0.245 4.116 4.350 0.017 0.000 0.192 97 E C 2.078 178.780 176.600 0.171 0.000 0.984 97 E CA 0.952 57.521 56.400 0.280 0.000 0.806 97 E CB 0.051 29.879 29.700 0.214 0.000 0.750 97 E HN 0.195 nan 8.360 nan 0.000 0.458 98 K N 1.198 121.671 120.400 0.123 0.000 2.116 98 K HA -0.028 4.302 4.320 0.017 0.000 0.203 98 K C 1.775 178.417 176.600 0.071 0.000 1.052 98 K CA 0.686 57.020 56.287 0.078 0.000 0.952 98 K CB -0.092 32.445 32.500 0.062 0.000 0.729 98 K HN 0.037 nan 8.250 nan 0.000 0.446 99 I N 0.057 120.682 120.570 0.091 0.000 2.208 99 I HA -0.101 4.079 4.170 0.017 0.000 0.245 99 I C 0.943 177.101 176.117 0.069 0.000 1.097 99 I CA 0.990 62.336 61.300 0.077 0.000 1.363 99 I CB -0.494 37.561 38.000 0.092 0.000 1.051 99 I HN 0.410 nan 8.210 nan 0.000 0.413 100 G N 0.044 108.911 108.800 0.113 0.000 2.675 100 G HA2 -0.145 3.825 3.960 0.017 0.000 0.686 100 G HA3 -0.145 3.825 3.960 0.017 0.000 0.686 100 G C -0.995 173.950 174.900 0.075 0.000 1.215 100 G CA -0.331 44.794 45.100 0.042 0.000 0.777 100 G HN 0.434 nan 8.290 nan 0.000 0.638 101 Y N -1.905 118.328 120.300 -0.112 0.000 2.655 101 Y HA 0.877 5.437 4.550 0.016 0.000 0.336 101 Y C -0.406 175.367 175.900 -0.213 0.000 1.154 101 Y CA -1.255 56.672 58.100 -0.288 0.000 1.055 101 Y CB 1.215 39.281 38.460 -0.657 0.000 1.295 101 Y HN 0.712 nan 8.280 nan 0.000 0.465 102 E N 1.596 121.754 120.200 -0.070 0.000 2.317 102 E HA 0.603 4.964 4.350 0.017 0.000 0.270 102 E C -1.653 174.984 176.600 0.062 0.000 0.885 102 E CA -1.014 55.367 56.400 -0.032 0.000 0.760 102 E CB 3.045 32.825 29.700 0.133 0.000 1.227 102 E HN 0.583 nan 8.360 nan 0.000 0.434 103 L N 2.036 123.242 121.223 -0.029 0.000 2.296 103 L HA 0.507 4.857 4.340 0.017 0.000 0.286 103 L C -1.125 175.647 176.870 -0.162 0.000 1.023 103 L CA -0.670 54.190 54.840 0.034 0.000 0.812 103 L CB 0.705 42.793 42.059 0.047 0.000 1.223 103 L HN 0.427 nan 8.230 nan 0.000 0.421 104 W N 3.930 125.198 121.300 -0.054 0.000 2.666 104 W HA 0.572 5.239 4.660 0.012 0.000 0.334 104 W C -0.780 175.581 176.519 -0.264 0.000 1.051 104 W CA -0.524 56.685 57.345 -0.227 0.000 1.224 104 W CB 1.828 31.078 29.460 -0.349 0.000 1.405 104 W HN 0.142 nan 8.180 nan 0.000 0.513 105 L N 3.743 124.872 121.223 -0.157 0.000 2.305 105 L HA 0.630 4.981 4.340 0.017 0.000 0.284 105 L C -1.576 175.160 176.870 -0.223 0.000 1.013 105 L CA -0.759 54.023 54.840 -0.096 0.000 0.819 105 L CB 0.075 42.103 42.059 -0.050 0.000 1.227 105 L HN 0.229 nan 8.230 nan 0.000 0.417 106 F N 3.096 123.130 119.950 0.141 0.000 2.427 106 F HA 0.511 5.046 4.527 0.012 0.000 0.346 106 F C 0.221 176.075 175.800 0.089 0.000 1.120 106 F CA -0.491 57.575 58.000 0.110 0.000 1.033 106 F CB 1.553 40.599 39.000 0.077 0.000 1.126 106 F HN 0.424 nan 8.300 nan 0.000 0.462 107 E N 4.203 124.547 120.200 0.239 0.000 2.155 107 E HA 0.474 4.834 4.350 0.017 0.000 0.264 107 E C -1.097 175.607 176.600 0.175 0.000 0.886 107 E CA -0.709 55.796 56.400 0.174 0.000 0.752 107 E CB 2.049 31.824 29.700 0.125 0.000 1.133 107 E HN 0.361 nan 8.360 nan 0.000 0.414 108 I N 3.251 123.918 120.570 0.162 0.000 2.385 108 I HA 0.169 4.350 4.170 0.017 0.000 0.294 108 I C 0.268 176.526 176.117 0.235 0.000 0.988 108 I CA -0.023 61.374 61.300 0.162 0.000 1.265 108 I CB 1.073 39.109 38.000 0.060 0.000 1.388 108 I HN 0.494 nan 8.210 nan 0.000 0.480 109 Q N 0.000 120.000 119.800 0.333 0.000 2.315 109 Q HA 0.000 4.350 4.340 0.017 0.000 0.214 109 Q CA 0.000 56.052 55.803 0.415 0.000 1.022 109 Q CB 0.000 28.865 28.738 0.211 0.000 1.108 109 Q HN 0.000 nan 8.270 nan 0.000 0.481