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 1mt9_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLNTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEICGHK AIGTVLVGPT PANIIGRNLL TQIGCTLNF 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 0.000 177.305 177.300 0.008 0.000 1.155 1 P CA 0.000 63.114 63.100 0.023 0.000 0.800 1 P CB 0.000 31.716 31.700 0.027 0.000 0.726 2 Q N 0.777 120.588 119.800 0.018 0.000 2.322 2 Q HA 0.672 5.048 4.340 0.060 0.000 0.265 2 Q C -1.426 174.588 176.000 0.024 0.000 0.985 2 Q CA -0.648 55.166 55.803 0.018 0.000 0.849 2 Q CB 0.947 29.701 28.738 0.026 0.000 1.274 2 Q HN 0.337 nan 8.270 nan 0.000 0.449 3 I N 3.464 124.044 120.570 0.016 0.000 2.389 3 I HA 0.277 4.483 4.170 0.060 0.000 0.288 3 I C 0.296 176.423 176.117 0.017 0.000 0.999 3 I CA -0.252 61.060 61.300 0.020 0.000 1.129 3 I CB 1.871 39.874 38.000 0.005 0.000 1.288 3 I HN 0.688 nan 8.210 nan 0.000 0.444 4 T N 3.525 118.106 114.554 0.045 0.000 2.847 4 T HA 0.572 4.958 4.350 0.060 0.000 0.279 4 T C 0.480 175.152 174.700 -0.046 0.000 0.984 4 T CA -0.620 61.495 62.100 0.026 0.000 0.988 4 T CB 0.903 69.883 68.868 0.187 0.000 1.040 4 T HN 0.416 nan 8.240 nan 0.000 0.528 5 L N 0.015 121.101 121.223 -0.228 0.000 3.017 5 L HA 0.338 4.714 4.340 0.060 0.000 0.255 5 L C 0.763 177.456 176.870 -0.294 0.000 1.247 5 L CA -0.566 54.131 54.840 -0.238 0.000 1.038 5 L CB -0.286 41.621 42.059 -0.254 0.000 1.380 5 L HN 0.760 nan 8.230 nan 0.000 0.548 6 W N 1.237 122.532 121.300 -0.009 0.000 2.519 6 W HA 0.007 4.704 4.660 0.061 0.000 0.266 6 W C 1.427 177.940 176.519 -0.009 0.000 1.253 6 W CA 0.443 57.782 57.345 -0.009 0.000 1.274 6 W CB 0.043 29.499 29.460 -0.006 0.000 1.114 6 W HN 0.082 nan 8.180 nan 0.000 0.596 7 K N 0.719 121.208 120.400 0.149 0.000 2.444 7 K HA 0.574 4.930 4.320 0.060 0.000 0.252 7 K C -0.269 176.350 176.600 0.031 0.000 0.993 7 K CA -1.107 55.233 56.287 0.088 0.000 0.847 7 K CB 0.580 33.135 32.500 0.092 0.000 1.340 7 K HN -0.058 nan 8.250 nan 0.000 0.446 8 R N 2.022 122.533 120.500 0.018 0.000 2.570 8 R HA 0.111 4.487 4.340 0.060 0.000 0.277 8 R C -1.875 174.425 176.300 0.001 0.000 1.039 8 R CA -1.182 54.918 56.100 -0.001 0.000 1.065 8 R CB 0.469 30.768 30.300 -0.002 0.000 0.964 8 R HN 0.504 nan 8.270 nan 0.000 0.428 9 P HA 0.056 nan 4.420 nan 0.000 0.237 9 P C -0.619 176.677 177.300 -0.006 0.000 1.788 9 P CA 0.231 63.326 63.100 -0.008 0.000 1.061 9 P CB 0.091 31.779 31.700 -0.020 0.000 1.967 10 L N 2.661 123.885 121.223 0.001 0.000 2.375 10 L HA 0.536 4.912 4.340 0.060 0.000 0.271 10 L C 0.917 177.789 176.870 0.003 0.000 1.107 10 L CA -0.709 54.132 54.840 -0.000 0.000 0.806 10 L CB 1.437 43.497 42.059 0.002 0.000 1.146 10 L HN 0.119 nan 8.230 nan 0.000 0.447 11 V N -1.235 118.680 119.914 0.002 0.000 3.206 11 V HA 0.589 4.745 4.120 0.060 0.000 0.305 11 V C -0.408 175.689 176.094 0.006 0.000 1.257 11 V CA -0.674 61.629 62.300 0.006 0.000 1.057 11 V CB 1.939 33.765 31.823 0.006 0.000 1.075 11 V HN 0.647 nan 8.190 nan 0.000 0.443 12 T N 3.585 118.146 114.554 0.010 0.000 2.837 12 T HA 0.782 5.168 4.350 0.060 0.000 0.285 12 T C -0.120 174.586 174.700 0.011 0.000 0.984 12 T CA -0.029 62.076 62.100 0.008 0.000 1.049 12 T CB 0.870 69.743 68.868 0.009 0.000 0.947 12 T HN 1.038 nan 8.240 nan 0.000 0.472 13 I N -0.173 120.399 120.570 0.004 0.000 2.934 13 I HA 0.779 4.985 4.170 0.060 0.000 0.306 13 I C -0.735 175.381 176.117 -0.001 0.000 1.110 13 I CA -1.467 59.837 61.300 0.005 0.000 1.019 13 I CB 2.450 40.451 38.000 0.001 0.000 1.227 13 I HN 0.397 nan 8.210 nan 0.000 0.434 14 R N 4.264 124.763 120.500 -0.001 0.000 2.480 14 R HA 0.760 5.136 4.340 0.060 0.000 0.306 14 R C -1.813 174.479 176.300 -0.013 0.000 0.958 14 R CA -0.662 55.434 56.100 -0.008 0.000 0.861 14 R CB 1.918 32.215 30.300 -0.005 0.000 1.171 14 R HN 0.891 nan 8.270 nan 0.000 0.445 15 I N 2.697 123.253 120.570 -0.024 0.000 2.656 15 I HA 0.374 4.579 4.170 0.060 0.000 0.292 15 I C 0.466 176.556 176.117 -0.046 0.000 1.144 15 I CA 0.006 61.285 61.300 -0.036 0.000 1.038 15 I CB 2.077 40.049 38.000 -0.047 0.000 1.244 15 I HN 0.876 nan 8.210 nan 0.000 0.420 16 G N 4.522 113.293 108.800 -0.049 0.000 2.258 16 G HA2 -0.173 3.823 3.960 0.060 0.000 0.274 16 G HA3 -0.173 3.823 3.960 0.060 0.000 0.274 16 G C 1.054 175.934 174.900 -0.035 0.000 1.021 16 G CA 0.593 45.662 45.100 -0.051 0.000 0.798 16 G HN 2.102 nan 8.290 nan 0.000 0.507 17 G N -3.785 104.999 108.800 -0.025 0.000 2.184 17 G HA2 0.311 4.307 3.960 0.060 0.000 0.264 17 G HA3 0.311 4.307 3.960 0.060 0.000 0.264 17 G C 0.398 175.287 174.900 -0.018 0.000 0.975 17 G CA 1.700 46.789 45.100 -0.018 0.000 0.642 17 G HN 2.297 nan 8.290 nan 0.000 0.536 18 Q N -0.321 119.465 119.800 -0.024 0.000 2.348 18 Q HA 0.876 5.252 4.340 0.060 0.000 0.271 18 Q C -0.099 175.890 176.000 -0.020 0.000 1.067 18 Q CA -0.602 55.188 55.803 -0.022 0.000 0.839 18 Q CB 1.342 30.063 28.738 -0.028 0.000 1.354 18 Q HN 0.819 nan 8.270 nan 0.000 0.447 19 L N 1.482 122.696 121.223 -0.015 0.000 2.307 19 L HA 0.668 5.044 4.340 0.060 0.000 0.282 19 L C 0.056 176.917 176.870 -0.014 0.000 1.051 19 L CA -0.535 54.298 54.840 -0.012 0.000 0.804 19 L CB 1.518 43.572 42.059 -0.008 0.000 1.197 19 L HN 0.763 nan 8.230 nan 0.000 0.431 20 K N 1.792 122.184 120.400 -0.013 0.000 2.533 20 K HA 0.394 4.750 4.320 0.060 0.000 0.272 20 K C -1.424 175.170 176.600 -0.010 0.000 0.985 20 K CA -0.890 55.388 56.287 -0.014 0.000 0.876 20 K CB 2.841 35.329 32.500 -0.021 0.000 1.452 20 K HN 0.456 nan 8.250 nan 0.000 0.439 21 E N 0.741 120.935 120.200 -0.010 0.000 2.179 21 E HA 0.618 5.004 4.350 0.060 0.000 0.275 21 E C -1.662 174.933 176.600 -0.009 0.000 0.945 21 E CA -0.600 55.796 56.400 -0.007 0.000 0.792 21 E CB 1.603 31.300 29.700 -0.005 0.000 1.125 21 E HN 0.628 nan 8.360 nan 0.000 0.397 22 A N 3.680 126.495 122.820 -0.008 0.000 2.556 22 A HA 0.566 4.922 4.320 0.060 0.000 0.294 22 A C -1.835 175.743 177.584 -0.010 0.000 1.091 22 A CA -0.764 51.267 52.037 -0.011 0.000 0.704 22 A CB 1.360 20.353 19.000 -0.011 0.000 1.300 22 A HN 0.552 nan 8.150 nan 0.000 0.406 23 L N 1.158 122.373 121.223 -0.013 0.000 2.282 23 L HA 0.547 4.923 4.340 0.060 0.000 0.288 23 L C -0.692 176.167 176.870 -0.018 0.000 1.033 23 L CA -0.316 54.515 54.840 -0.015 0.000 0.807 23 L CB 0.889 42.938 42.059 -0.018 0.000 1.209 23 L HN 0.593 nan 8.230 nan 0.000 0.423 24 L N 5.362 126.573 121.223 -0.019 0.000 2.456 24 L HA 0.245 4.621 4.340 0.060 0.000 0.277 24 L C -0.002 176.853 176.870 -0.026 0.000 1.124 24 L CA 0.027 54.853 54.840 -0.023 0.000 0.880 24 L CB -0.124 41.920 42.059 -0.026 0.000 1.192 24 L HN 0.617 nan 8.230 nan 0.000 0.463 25 N N 1.806 120.491 118.700 -0.025 0.000 2.564 25 N HA 0.103 4.879 4.740 0.060 0.000 0.248 25 N C 0.883 176.378 175.510 -0.025 0.000 0.986 25 N CA -0.352 52.681 53.050 -0.027 0.000 0.921 25 N CB 1.367 39.838 38.487 -0.027 0.000 1.136 25 N HN 0.578 nan 8.380 nan 0.000 0.509 26 T N -0.986 113.552 114.554 -0.027 0.000 3.113 26 T HA 0.044 4.430 4.350 0.060 0.000 0.263 26 T C 1.422 176.108 174.700 -0.023 0.000 1.143 26 T CA 0.658 62.745 62.100 -0.022 0.000 1.090 26 T CB -0.046 68.810 68.868 -0.019 0.000 0.922 26 T HN 0.354 nan 8.240 nan 0.000 0.521 27 G N 0.335 109.118 108.800 -0.029 0.000 3.141 27 G HA2 0.559 4.555 3.960 0.060 0.000 0.218 27 G HA3 0.559 4.555 3.960 0.060 0.000 0.218 27 G C 0.286 175.166 174.900 -0.033 0.000 1.170 27 G CA -0.012 45.069 45.100 -0.032 0.000 0.769 27 G HN 0.798 nan 8.290 nan 0.000 0.546 28 A N 0.113 122.916 122.820 -0.028 0.000 2.343 28 A HA 0.575 4.931 4.320 0.060 0.000 0.316 28 A C 0.478 178.050 177.584 -0.019 0.000 1.104 28 A CA -0.522 51.498 52.037 -0.028 0.000 0.768 28 A CB 1.233 20.216 19.000 -0.028 0.000 1.213 28 A HN 0.006 nan 8.150 nan 0.000 0.456 29 D N 0.788 121.177 120.400 -0.018 0.000 2.149 29 D HA -0.037 4.639 4.640 0.060 0.000 0.201 29 D C 0.036 176.334 176.300 -0.002 0.000 0.972 29 D CA 1.494 55.489 54.000 -0.008 0.000 0.835 29 D CB 0.274 41.072 40.800 -0.004 0.000 0.966 29 D HN 0.651 nan 8.370 nan 0.000 0.476 30 D N -0.370 120.028 120.400 -0.004 0.000 2.467 30 D HA 0.260 4.936 4.640 0.060 0.000 0.245 30 D C -0.309 175.991 176.300 0.000 0.000 1.038 30 D CA -0.319 53.684 54.000 0.004 0.000 1.038 30 D CB 1.416 42.222 40.800 0.011 0.000 1.278 30 D HN -0.261 nan 8.370 nan 0.000 0.564 31 T N 0.595 115.154 114.554 0.008 0.000 2.749 31 T HA 0.442 4.828 4.350 0.060 0.000 0.287 31 T C -0.240 174.465 174.700 0.008 0.000 0.970 31 T CA -0.485 61.618 62.100 0.005 0.000 0.980 31 T CB 0.860 69.733 68.868 0.009 0.000 0.924 31 T HN 0.045 nan 8.240 nan 0.000 0.456 32 V N 5.624 125.536 119.914 -0.003 0.000 2.483 32 V HA 0.526 4.682 4.120 0.060 0.000 0.297 32 V C -0.366 175.721 176.094 -0.013 0.000 1.027 32 V CA -0.872 61.426 62.300 -0.004 0.000 0.855 32 V CB 1.529 33.344 31.823 -0.012 0.000 0.995 32 V HN 0.726 nan 8.190 nan 0.000 0.424 33 L N 3.578 124.792 121.223 -0.015 0.000 2.333 33 L HA 0.630 5.006 4.340 0.060 0.000 0.269 33 L C 0.538 177.389 176.870 -0.031 0.000 1.010 33 L CA -0.822 54.002 54.840 -0.026 0.000 0.818 33 L CB 1.990 44.027 42.059 -0.037 0.000 1.306 33 L HN 0.765 nan 8.230 nan 0.000 0.430 34 E N 0.701 120.881 120.200 -0.033 0.000 2.409 34 E HA 0.104 4.489 4.350 0.060 0.000 0.257 34 E C -0.765 175.808 176.600 -0.045 0.000 1.150 34 E CA -0.857 55.522 56.400 -0.035 0.000 0.942 34 E CB 0.497 30.180 29.700 -0.030 0.000 0.979 34 E HN 0.310 nan 8.360 nan 0.000 0.447 35 E N 1.345 121.517 120.200 -0.047 0.000 2.829 35 E HA -0.084 4.302 4.350 0.060 0.000 0.264 35 E C 0.142 176.706 176.600 -0.060 0.000 0.922 35 E CA 1.055 57.420 56.400 -0.058 0.000 0.960 35 E CB -0.055 29.614 29.700 -0.052 0.000 0.918 35 E HN 0.563 nan 8.360 nan 0.000 0.497 36 M N 0.782 120.336 119.600 -0.076 0.000 2.853 36 M HA 0.320 4.836 4.480 0.060 0.000 0.273 36 M C -1.512 174.727 176.300 -0.102 0.000 1.128 36 M CA -0.692 54.560 55.300 -0.080 0.000 0.814 36 M CB 1.448 33.996 32.600 -0.087 0.000 1.667 36 M HN 0.086 nan 8.290 nan 0.000 0.519 37 N N 1.058 119.706 118.700 -0.087 0.000 2.479 37 N HA 0.774 5.550 4.740 0.060 0.000 0.285 37 N C -1.621 173.796 175.510 -0.155 0.000 1.075 37 N CA -0.606 52.396 53.050 -0.080 0.000 0.967 37 N CB 1.496 39.967 38.487 -0.026 0.000 1.137 37 N HN 0.418 nan 8.380 nan 0.000 0.472 38 L N 2.569 123.652 121.223 -0.234 0.000 2.422 38 L HA 0.524 4.900 4.340 0.060 0.000 0.264 38 L C -2.372 174.427 176.870 -0.117 0.000 0.984 38 L CA -1.865 52.762 54.840 -0.354 0.000 0.819 38 L CB 2.232 43.744 42.059 -0.912 0.000 1.330 38 L HN 0.311 nan 8.230 nan 0.000 0.410 39 P HA 0.470 nan 4.420 nan 0.000 0.272 39 P C -0.130 177.290 177.300 0.200 0.000 1.230 39 P CA 0.173 63.326 63.100 0.088 0.000 0.788 39 P CB 0.863 32.590 31.700 0.045 0.000 0.949 40 G N -1.405 107.527 108.800 0.221 0.000 2.603 40 G HA2 0.332 4.328 3.960 0.060 0.000 0.686 40 G HA3 0.332 4.328 3.960 0.060 0.000 0.686 40 G C -0.645 174.424 174.900 0.281 0.000 1.286 40 G CA -0.407 44.836 45.100 0.238 0.000 0.871 40 G HN 0.613 nan 8.290 nan 0.000 0.568 41 K N 0.121 120.604 120.400 0.138 0.000 2.154 41 K HA 0.761 5.117 4.320 0.060 0.000 0.264 41 K C 0.367 176.931 176.600 -0.060 0.000 1.008 41 K CA 0.509 56.794 56.287 -0.002 0.000 0.937 41 K CB 0.819 33.272 32.500 -0.080 0.000 1.002 41 K HN 1.893 nan 8.250 nan 0.000 0.469 42 W N -1.644 119.477 121.300 -0.299 0.000 3.033 42 W HA 0.741 5.428 4.660 0.046 0.000 0.336 42 W C -0.501 175.860 176.519 -0.263 0.000 1.173 42 W CA -0.926 56.117 57.345 -0.504 0.000 1.185 42 W CB 0.454 29.322 29.460 -0.986 0.000 1.425 42 W HN 0.840 nan 8.180 nan 0.000 0.536 43 K N 2.167 122.602 120.400 0.059 0.000 2.259 43 K HA 0.714 5.070 4.320 0.060 0.000 0.252 43 K C -3.090 173.661 176.600 0.251 0.000 0.936 43 K CA -1.703 54.592 56.287 0.013 0.000 0.810 43 K CB 1.103 33.588 32.500 -0.025 0.000 1.143 43 K HN 0.317 nan 8.250 nan 0.000 0.427 44 P HA 0.455 nan 4.420 nan 0.000 0.276 44 P C -0.484 176.900 177.300 0.139 0.000 1.230 44 P CA -0.103 63.159 63.100 0.270 0.000 0.776 44 P CB 1.116 32.950 31.700 0.223 0.000 0.888 45 K N 1.760 122.232 120.400 0.120 0.000 2.533 45 K HA 0.779 5.135 4.320 0.060 0.000 0.272 45 K C -1.145 175.511 176.600 0.092 0.000 0.985 45 K CA -0.646 55.695 56.287 0.090 0.000 0.876 45 K CB 1.399 33.947 32.500 0.080 0.000 1.452 45 K HN 0.460 nan 8.250 nan 0.000 0.439 46 M N 1.898 121.562 119.600 0.107 0.000 2.393 46 M HA 0.708 5.224 4.480 0.060 0.000 0.316 46 M C -0.460 175.955 176.300 0.191 0.000 1.087 46 M CA -1.067 54.326 55.300 0.155 0.000 0.937 46 M CB 1.638 34.343 32.600 0.174 0.000 1.668 46 M HN 0.778 nan 8.290 nan 0.000 0.438 47 I N -1.122 119.544 120.570 0.160 0.000 2.934 47 I HA 1.012 5.218 4.170 0.060 0.000 0.306 47 I C -0.360 175.624 176.117 -0.222 0.000 1.110 47 I CA -0.921 60.403 61.300 0.040 0.000 1.019 47 I CB 2.232 40.222 38.000 -0.016 0.000 1.227 47 I HN 0.665 nan 8.210 nan 0.000 0.434 48 G N 1.195 109.654 108.800 -0.568 0.000 2.432 48 G HA2 0.747 4.743 3.960 0.060 0.000 0.331 48 G HA3 0.747 4.743 3.960 0.060 0.000 0.331 48 G C -0.659 173.921 174.900 -0.534 0.000 1.170 48 G CA -0.607 43.794 45.100 -1.165 0.000 0.943 48 G HN 1.090 nan 8.290 nan 0.000 0.483 49 G N -0.375 108.159 108.800 -0.444 0.000 3.086 49 G HA2 0.432 4.428 3.960 0.060 0.000 0.282 49 G HA3 0.432 4.428 3.960 0.060 0.000 0.282 49 G C 0.512 175.309 174.900 -0.172 0.000 1.343 49 G CA -0.492 44.471 45.100 -0.229 0.000 0.895 49 G HN 0.562 nan 8.290 nan 0.000 0.557 50 I N 0.370 120.878 120.570 -0.104 0.000 2.361 50 I HA 0.061 4.267 4.170 0.060 0.000 0.251 50 I C 2.241 178.328 176.117 -0.050 0.000 1.133 50 I CA 2.193 63.452 61.300 -0.068 0.000 1.413 50 I CB -0.045 37.925 38.000 -0.049 0.000 1.073 50 I HN 0.476 nan 8.210 nan 0.000 0.424 51 G N -0.987 107.783 108.800 -0.050 0.000 3.159 51 G HA2 0.559 4.555 3.960 0.060 0.000 0.232 51 G HA3 0.559 4.555 3.960 0.060 0.000 0.232 51 G C 0.566 175.466 174.900 -0.000 0.000 1.116 51 G CA 0.364 45.452 45.100 -0.020 0.000 0.767 51 G HN 0.781 nan 8.290 nan 0.000 0.547 52 G N -0.751 108.032 108.800 -0.029 0.000 2.320 52 G HA2 0.256 4.252 3.960 0.060 0.000 0.274 52 G HA3 0.256 4.252 3.960 0.060 0.000 0.274 52 G C -1.477 173.391 174.900 -0.053 0.000 1.324 52 G CA -1.111 44.026 45.100 0.061 0.000 0.957 52 G HN 0.106 nan 8.290 nan 0.000 0.481 53 F N 0.688 120.639 119.950 0.001 0.000 2.470 53 F HA 0.842 5.376 4.527 0.012 0.000 0.329 53 F C 0.995 176.796 175.800 0.002 0.000 1.072 53 F CA -0.527 57.474 58.000 0.002 0.000 0.989 53 F CB 1.846 40.848 39.000 0.004 0.000 1.193 53 F HN 0.632 nan 8.300 nan 0.000 0.481 54 I N -1.696 118.964 120.570 0.150 0.000 3.074 54 I HA 0.873 5.079 4.170 0.060 0.000 0.310 54 I C -0.830 175.343 176.117 0.093 0.000 1.153 54 I CA -1.287 60.066 61.300 0.089 0.000 0.993 54 I CB 1.620 39.638 38.000 0.029 0.000 1.237 54 I HN 0.493 nan 8.210 nan 0.000 0.443 55 K N 3.071 123.509 120.400 0.064 0.000 2.156 55 K HA 0.826 5.182 4.320 0.060 0.000 0.271 55 K C -0.584 176.031 176.600 0.025 0.000 0.995 55 K CA -0.090 56.232 56.287 0.058 0.000 0.890 55 K CB 1.258 33.791 32.500 0.055 0.000 1.073 55 K HN 1.110 nan 8.250 nan 0.000 0.454 56 V N -1.732 118.199 119.914 0.027 0.000 3.160 56 V HA 0.736 4.892 4.120 0.060 0.000 0.310 56 V C -0.617 175.464 176.094 -0.022 0.000 1.181 56 V CA -1.456 60.837 62.300 -0.011 0.000 1.047 56 V CB 2.013 33.842 31.823 0.009 0.000 1.068 56 V HN 0.837 nan 8.190 nan 0.000 0.441 57 R N 1.329 121.766 120.500 -0.105 0.000 2.338 57 R HA 0.529 4.905 4.340 0.060 0.000 0.317 57 R C -0.754 175.536 176.300 -0.018 0.000 0.968 57 R CA -0.464 55.538 56.100 -0.163 0.000 0.849 57 R CB 1.863 31.744 30.300 -0.698 0.000 1.128 57 R HN 0.882 nan 8.270 nan 0.000 0.448 58 Q N 3.216 123.038 119.800 0.037 0.000 2.314 58 Q HA 0.237 4.613 4.340 0.060 0.000 0.259 58 Q C -1.479 174.500 176.000 -0.034 0.000 0.951 58 Q CA -0.523 55.312 55.803 0.053 0.000 0.909 58 Q CB 0.859 29.638 28.738 0.068 0.000 1.236 58 Q HN 0.527 nan 8.270 nan 0.000 0.444 59 Y N 2.330 122.694 120.300 0.107 0.000 2.335 59 Y HA 0.329 4.916 4.550 0.061 0.000 0.338 59 Y C -0.200 175.741 175.900 0.069 0.000 0.977 59 Y CA -0.731 57.432 58.100 0.105 0.000 1.114 59 Y CB 1.562 40.070 38.460 0.079 0.000 1.182 59 Y HN 0.575 nan 8.280 nan 0.000 0.463 60 D N 2.691 123.204 120.400 0.187 0.000 2.268 60 D HA 0.159 4.835 4.640 0.060 0.000 0.249 60 D C -0.314 176.051 176.300 0.108 0.000 1.008 60 D CA -0.278 53.794 54.000 0.120 0.000 0.939 60 D CB 1.318 42.164 40.800 0.076 0.000 1.170 60 D HN 0.506 nan 8.370 nan 0.000 0.468 61 Q N 0.134 119.980 119.800 0.076 0.000 2.451 61 Q HA -0.196 4.180 4.340 0.060 0.000 0.305 61 Q C -0.420 175.615 176.000 0.059 0.000 1.345 61 Q CA 0.719 56.558 55.803 0.059 0.000 0.854 61 Q CB -1.642 27.126 28.738 0.051 0.000 1.162 61 Q HN 0.530 nan 8.270 nan 0.000 0.440 62 I N 1.461 122.067 120.570 0.061 0.000 2.331 62 I HA 0.223 4.429 4.170 0.060 0.000 0.292 62 I C -1.934 174.197 176.117 0.024 0.000 0.998 62 I CA -2.136 59.189 61.300 0.041 0.000 1.267 62 I CB 1.342 39.361 38.000 0.032 0.000 1.386 62 I HN -0.180 nan 8.210 nan 0.000 0.476 63 P HA 0.189 nan 4.420 nan 0.000 0.276 63 P C -1.046 176.257 177.300 0.005 0.000 1.243 63 P CA -0.100 63.008 63.100 0.012 0.000 0.768 63 P CB 0.893 32.598 31.700 0.010 0.000 0.856 64 V N 3.215 123.135 119.914 0.010 0.000 2.577 64 V HA 0.306 4.462 4.120 0.060 0.000 0.303 64 V C -0.068 176.037 176.094 0.018 0.000 1.042 64 V CA -0.640 61.664 62.300 0.008 0.000 0.872 64 V CB 2.006 33.833 31.823 0.007 0.000 0.998 64 V HN 0.460 nan 8.190 nan 0.000 0.423 65 E N 4.576 124.786 120.200 0.016 0.000 2.134 65 E HA 0.580 4.966 4.350 0.060 0.000 0.278 65 E C -1.250 175.372 176.600 0.037 0.000 0.959 65 E CA -0.518 55.899 56.400 0.029 0.000 0.783 65 E CB 1.133 30.843 29.700 0.016 0.000 1.095 65 E HN 0.659 nan 8.360 nan 0.000 0.399 66 I N 4.736 125.345 120.570 0.065 0.000 2.390 66 I HA 0.180 4.386 4.170 0.060 0.000 0.283 66 I C -0.164 176.020 176.117 0.112 0.000 1.016 66 I CA -0.813 60.524 61.300 0.061 0.000 1.151 66 I CB 1.149 39.172 38.000 0.038 0.000 1.293 66 I HN 0.721 nan 8.210 nan 0.000 0.458 67 C N 5.443 124.795 119.300 0.088 0.000 4.235 67 C HA -0.165 4.331 4.460 0.060 0.000 0.301 67 C C 1.663 176.759 174.990 0.177 0.000 1.409 67 C CA 0.809 59.898 59.018 0.117 0.000 2.024 67 C CB -2.355 25.454 27.740 0.113 0.000 1.286 67 C HN 1.290 nan 8.230 nan 0.000 0.746 68 G N -1.142 107.710 108.800 0.088 0.000 2.205 68 G HA2 -0.251 3.744 3.960 0.060 0.000 0.261 68 G HA3 -0.251 3.744 3.960 0.060 0.000 0.261 68 G C -0.285 174.561 174.900 -0.091 0.000 0.980 68 G CA 0.730 45.826 45.100 -0.007 0.000 0.632 68 G HN 0.877 nan 8.290 nan 0.000 0.533 69 H N 1.174 120.245 119.070 0.001 0.000 2.489 69 H HA 0.655 5.247 4.556 0.060 0.000 0.322 69 H C 0.653 175.981 175.328 0.001 0.000 1.091 69 H CA 0.611 56.660 56.048 0.001 0.000 1.291 69 H CB 1.134 30.898 29.762 0.002 0.000 1.436 69 H HN 0.631 nan 8.280 nan 0.000 0.480 70 K N 1.503 121.949 120.400 0.078 0.000 2.174 70 K HA 0.794 5.150 4.320 0.060 0.000 0.275 70 K C -0.276 176.357 176.600 0.056 0.000 1.015 70 K CA -0.178 56.138 56.287 0.049 0.000 0.933 70 K CB 0.771 33.282 32.500 0.019 0.000 1.025 70 K HN 0.840 nan 8.250 nan 0.000 0.463 71 A N 1.233 124.077 122.820 0.041 0.000 2.572 71 A HA 0.842 5.198 4.320 0.060 0.000 0.295 71 A C -1.226 176.374 177.584 0.027 0.000 1.072 71 A CA -0.604 51.454 52.037 0.035 0.000 0.691 71 A CB 1.133 20.153 19.000 0.033 0.000 1.291 71 A HN 0.716 nan 8.150 nan 0.000 0.404 72 I N 1.474 122.059 120.570 0.026 0.000 2.497 72 I HA 0.636 4.842 4.170 0.060 0.000 0.284 72 I C 0.396 176.530 176.117 0.029 0.000 1.060 72 I CA -0.158 61.158 61.300 0.026 0.000 1.071 72 I CB 2.003 40.018 38.000 0.025 0.000 1.216 72 I HN 0.996 nan 8.210 nan 0.000 0.442 73 G N 3.256 112.077 108.800 0.034 0.000 2.570 73 G HA2 0.371 4.367 3.960 0.060 0.000 0.310 73 G HA3 0.371 4.367 3.960 0.060 0.000 0.310 73 G C -1.196 173.735 174.900 0.051 0.000 1.266 73 G CA -0.429 44.694 45.100 0.038 0.000 0.825 73 G HN 0.272 nan 8.290 nan 0.000 0.483 74 T N 0.425 115.011 114.554 0.053 0.000 2.851 74 T HA 0.492 4.878 4.350 0.060 0.000 0.298 74 T C -0.244 174.499 174.700 0.071 0.000 0.977 74 T CA 0.117 62.260 62.100 0.072 0.000 1.126 74 T CB 1.197 70.102 68.868 0.062 0.000 0.916 74 T HN 0.520 nan 8.240 nan 0.000 0.529 75 V N 5.133 125.110 119.914 0.105 0.000 2.531 75 V HA 0.433 4.589 4.120 0.060 0.000 0.301 75 V C -0.257 175.922 176.094 0.142 0.000 1.034 75 V CA -0.892 61.462 62.300 0.090 0.000 0.865 75 V CB 1.669 33.524 31.823 0.054 0.000 0.995 75 V HN 0.717 nan 8.190 nan 0.000 0.424 76 L N 4.957 126.235 121.223 0.092 0.000 2.309 76 L HA 0.735 5.111 4.340 0.060 0.000 0.282 76 L C -0.665 176.244 176.870 0.066 0.000 1.036 76 L CA -0.816 54.080 54.840 0.093 0.000 0.806 76 L CB 1.877 43.967 42.059 0.052 0.000 1.220 76 L HN 0.331 nan 8.230 nan 0.000 0.429 77 V N 1.767 121.725 119.914 0.072 0.000 2.487 77 V HA 0.938 5.094 4.120 0.060 0.000 0.298 77 V C 0.280 176.353 176.094 -0.035 0.000 1.028 77 V CA -0.230 62.078 62.300 0.013 0.000 0.860 77 V CB 1.476 33.313 31.823 0.023 0.000 0.991 77 V HN 1.009 nan 8.190 nan 0.000 0.427 78 G N 4.755 113.530 108.800 -0.041 0.000 2.428 78 G HA2 0.454 4.450 3.960 0.060 0.000 0.304 78 G HA3 0.454 4.450 3.960 0.060 0.000 0.304 78 G C -3.120 171.758 174.900 -0.037 0.000 1.303 78 G CA -0.525 44.546 45.100 -0.048 0.000 0.825 78 G HN 0.392 nan 8.290 nan 0.000 0.484 79 P HA 0.173 nan 4.420 nan 0.000 0.225 79 P C 0.192 177.479 177.300 -0.021 0.000 1.768 79 P CA 0.397 63.483 63.100 -0.023 0.000 0.943 79 P CB -0.174 31.516 31.700 -0.016 0.000 1.936 80 T N 1.808 116.347 114.554 -0.024 0.000 2.909 80 T HA 0.298 4.684 4.350 0.060 0.000 0.289 80 T C -1.000 173.686 174.700 -0.023 0.000 1.005 80 T CA -1.955 60.130 62.100 -0.025 0.000 1.084 80 T CB 0.691 69.544 68.868 -0.026 0.000 0.975 80 T HN 0.078 nan 8.240 nan 0.000 0.509 81 P HA 0.245 nan 4.420 nan 0.000 0.233 81 P C -0.191 177.098 177.300 -0.019 0.000 1.167 81 P CA 0.185 63.273 63.100 -0.019 0.000 0.770 81 P CB 0.179 31.868 31.700 -0.019 0.000 0.837 82 A N -0.352 122.455 122.820 -0.021 0.000 2.604 82 A HA 0.460 4.816 4.320 0.060 0.000 0.295 82 A C -0.940 176.631 177.584 -0.021 0.000 1.067 82 A CA -0.752 51.273 52.037 -0.020 0.000 0.683 82 A CB 0.693 19.681 19.000 -0.019 0.000 1.281 82 A HN -0.160 nan 8.150 nan 0.000 0.407 83 N N 1.551 120.239 118.700 -0.020 0.000 2.475 83 N HA 0.452 5.228 4.740 0.060 0.000 0.267 83 N C -0.396 175.103 175.510 -0.019 0.000 1.169 83 N CA 0.342 53.380 53.050 -0.020 0.000 0.947 83 N CB 0.560 39.035 38.487 -0.020 0.000 1.061 83 N HN 0.697 nan 8.380 nan 0.000 0.466 84 I N -1.027 119.532 120.570 -0.019 0.000 2.545 84 I HA 0.503 4.709 4.170 0.060 0.000 0.292 84 I C -0.740 175.368 176.117 -0.015 0.000 1.040 84 I CA -1.002 60.287 61.300 -0.018 0.000 1.068 84 I CB 1.937 39.924 38.000 -0.022 0.000 1.251 84 I HN 0.042 nan 8.210 nan 0.000 0.424 85 I N 4.908 125.469 120.570 -0.015 0.000 2.307 85 I HA 0.419 4.625 4.170 0.060 0.000 0.289 85 I C 0.977 177.087 176.117 -0.013 0.000 1.021 85 I CA 0.132 61.425 61.300 -0.011 0.000 1.224 85 I CB 0.612 38.605 38.000 -0.012 0.000 1.376 85 I HN 0.895 nan 8.210 nan 0.000 0.470 86 G N 5.768 114.562 108.800 -0.009 0.000 2.543 86 G HA2 0.304 4.300 3.960 0.060 0.000 0.290 86 G HA3 0.304 4.300 3.960 0.060 0.000 0.290 86 G C 0.923 175.819 174.900 -0.008 0.000 1.310 86 G CA -0.482 44.612 45.100 -0.010 0.000 1.025 86 G HN 0.579 nan 8.290 nan 0.000 0.502 87 R N -0.435 120.061 120.500 -0.007 0.000 2.152 87 R HA -0.141 4.235 4.340 0.060 0.000 0.232 87 R C 2.381 178.681 176.300 -0.000 0.000 1.117 87 R CA 1.613 57.710 56.100 -0.005 0.000 0.981 87 R CB -0.356 29.942 30.300 -0.004 0.000 0.870 87 R HN 0.812 nan 8.270 nan 0.000 0.451 88 N N 0.436 119.139 118.700 0.004 0.000 2.205 88 N HA -0.172 4.604 4.740 0.060 0.000 0.186 88 N C 1.556 177.071 175.510 0.009 0.000 1.015 88 N CA 1.104 54.160 53.050 0.009 0.000 0.862 88 N CB -0.166 38.330 38.487 0.015 0.000 0.986 88 N HN 0.188 nan 8.380 nan 0.000 0.429 89 L N -0.304 120.922 121.223 0.006 0.000 2.408 89 L HA 0.194 4.570 4.340 0.060 0.000 0.215 89 L C 2.121 178.991 176.870 -0.001 0.000 1.081 89 L CA 0.049 54.893 54.840 0.007 0.000 0.840 89 L CB -0.170 41.894 42.059 0.008 0.000 1.002 89 L HN 0.192 nan 8.230 nan 0.000 0.468 90 L N 0.251 121.469 121.223 -0.008 0.000 2.083 90 L HA -0.178 4.198 4.340 0.060 0.000 0.209 90 L C 2.796 179.656 176.870 -0.018 0.000 1.083 90 L CA 1.929 56.757 54.840 -0.019 0.000 0.752 90 L CB -0.888 41.159 42.059 -0.020 0.000 0.899 90 L HN 0.447 nan 8.230 nan 0.000 0.433 91 T N -3.685 110.864 114.554 -0.008 0.000 2.867 91 T HA -0.201 4.185 4.350 0.060 0.000 0.268 91 T C 1.750 176.450 174.700 0.000 0.000 1.057 91 T CA 0.833 62.930 62.100 -0.004 0.000 1.136 91 T CB -0.220 68.649 68.868 0.001 0.000 0.874 91 T HN 0.368 nan 8.240 nan 0.000 0.466 92 Q N 0.840 120.643 119.800 0.005 0.000 2.167 92 Q HA 0.024 4.400 4.340 0.060 0.000 0.202 92 Q C 2.020 178.033 176.000 0.021 0.000 0.970 92 Q CA 1.307 57.120 55.803 0.016 0.000 0.855 92 Q CB -0.435 28.316 28.738 0.021 0.000 0.911 92 Q HN 0.819 nan 8.270 nan 0.000 0.438 93 I N -3.700 116.873 120.570 0.005 0.000 3.812 93 I HA 0.364 4.570 4.170 0.060 0.000 0.320 93 I C 0.894 176.985 176.117 -0.042 0.000 1.276 93 I CA 0.547 61.844 61.300 -0.006 0.000 1.164 93 I CB 0.039 38.000 38.000 -0.066 0.000 1.009 93 I HN 0.083 nan 8.210 nan 0.000 0.431 94 G N 0.631 109.418 108.800 -0.022 0.000 2.198 94 G HA2 -0.309 3.687 3.960 0.060 0.000 0.257 94 G HA3 -0.309 3.687 3.960 0.060 0.000 0.257 94 G C 0.300 175.176 174.900 -0.041 0.000 1.042 94 G CA 0.082 45.169 45.100 -0.022 0.000 0.791 94 G HN 0.697 nan 8.290 nan 0.000 0.502 95 C N 1.682 120.952 119.300 -0.051 0.000 2.593 95 C HA 0.810 5.306 4.460 0.060 0.000 0.409 95 C C 1.187 176.160 174.990 -0.028 0.000 1.304 95 C CA 0.804 59.791 59.018 -0.051 0.000 2.007 95 C CB -0.215 27.491 27.740 -0.057 0.000 2.614 95 C HN 1.135 nan 8.230 nan 0.000 0.585 96 T N 4.490 119.031 114.554 -0.022 0.000 2.883 96 T HA 0.598 4.984 4.350 0.060 0.000 0.296 96 T C -0.907 173.795 174.700 0.004 0.000 1.117 96 T CA -0.811 61.284 62.100 -0.009 0.000 1.006 96 T CB 0.997 69.858 68.868 -0.012 0.000 1.191 96 T HN 0.624 nan 8.240 nan 0.000 0.508 97 L N 2.018 123.256 121.223 0.024 0.000 2.309 97 L HA 0.588 4.964 4.340 0.060 0.000 0.282 97 L C -0.197 176.720 176.870 0.079 0.000 1.036 97 L CA -0.888 53.990 54.840 0.063 0.000 0.806 97 L CB 1.156 43.272 42.059 0.096 0.000 1.220 97 L HN 0.690 nan 8.230 nan 0.000 0.429 98 N N 3.607 122.373 118.700 0.109 0.000 2.235 98 N HA 0.672 5.448 4.740 0.060 0.000 0.293 98 N C -1.197 174.430 175.510 0.195 0.000 1.083 98 N CA -0.290 52.794 53.050 0.057 0.000 0.801 98 N CB 2.932 41.421 38.487 0.004 0.000 1.559 98 N HN 0.435 nan 8.380 nan 0.000 0.472 99 F N 0.000 119.938 119.950 -0.020 0.000 2.286 99 F HA 0.000 4.563 4.527 0.060 0.000 0.279 99 F CA 0.000 57.989 58.000 -0.019 0.000 1.383 99 F CB 0.000 38.982 39.000 -0.029 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574