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 1bwa_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQVTLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PFNVIGRNLL 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 0.000 177.311 177.300 0.018 0.000 1.155 1 P CA 0.000 63.108 63.100 0.014 0.000 0.800 1 P CB 0.000 31.712 31.700 0.020 0.000 0.726 2 Q N 0.531 120.345 119.800 0.024 0.000 2.245 2 Q HA 0.628 4.953 4.340 -0.024 0.000 0.256 2 Q C -1.388 174.636 176.000 0.039 0.000 0.942 2 Q CA -0.681 55.140 55.803 0.031 0.000 0.896 2 Q CB 1.631 30.389 28.738 0.034 0.000 1.272 2 Q HN 0.276 nan 8.270 nan 0.000 0.442 3 V N 2.914 122.853 119.914 0.042 0.000 2.531 3 V HA 0.387 4.493 4.120 -0.024 0.000 0.301 3 V C -0.009 176.119 176.094 0.057 0.000 1.034 3 V CA -0.809 61.520 62.300 0.048 0.000 0.865 3 V CB 1.438 33.280 31.823 0.033 0.000 0.995 3 V HN 0.992 nan 8.190 nan 0.000 0.424 4 T N 1.941 116.552 114.554 0.095 0.000 2.902 4 T HA 0.668 5.004 4.350 -0.024 0.000 0.280 4 T C 0.315 175.043 174.700 0.046 0.000 0.992 4 T CA -0.635 61.533 62.100 0.115 0.000 1.015 4 T CB 1.408 70.455 68.868 0.298 0.000 1.044 4 T HN 0.382 nan 8.240 nan 0.000 0.520 5 L N 0.394 121.540 121.223 -0.129 0.000 2.848 5 L HA 0.308 4.634 4.340 -0.024 0.000 0.240 5 L C 0.888 177.580 176.870 -0.297 0.000 1.232 5 L CA -0.508 54.212 54.840 -0.200 0.000 1.031 5 L CB -0.387 41.525 42.059 -0.246 0.000 1.338 5 L HN 0.763 nan 8.230 nan 0.000 0.509 6 W N 0.561 121.850 121.300 -0.017 0.000 2.467 6 W HA -0.060 4.586 4.660 -0.023 0.000 0.275 6 W C 1.535 178.042 176.519 -0.021 0.000 1.239 6 W CA 0.163 57.497 57.345 -0.018 0.000 1.266 6 W CB 0.210 29.663 29.460 -0.011 0.000 1.112 6 W HN 0.236 nan 8.180 nan 0.000 0.576 7 Q N 0.429 120.328 119.800 0.164 0.000 2.359 7 Q HA 0.433 4.759 4.340 -0.024 0.000 0.275 7 Q C -0.366 175.640 176.000 0.010 0.000 1.082 7 Q CA -1.030 54.823 55.803 0.083 0.000 0.849 7 Q CB 0.935 29.728 28.738 0.092 0.000 1.377 7 Q HN 0.056 nan 8.270 nan 0.000 0.452 8 R N 1.651 122.137 120.500 -0.023 0.000 2.522 8 R HA 0.138 4.464 4.340 -0.024 0.000 0.284 8 R C -1.861 174.417 176.300 -0.036 0.000 1.032 8 R CA -0.949 55.109 56.100 -0.070 0.000 1.049 8 R CB -0.074 30.148 30.300 -0.130 0.000 0.956 8 R HN 0.436 nan 8.270 nan 0.000 0.422 9 P HA 0.125 nan 4.420 nan 0.000 0.262 9 P C -0.821 176.484 177.300 0.008 0.000 1.620 9 P CA 0.030 63.126 63.100 -0.007 0.000 1.089 9 P CB 0.328 32.019 31.700 -0.014 0.000 1.601 10 L N 3.806 125.049 121.223 0.034 0.000 2.325 10 L HA 0.569 4.895 4.340 -0.024 0.000 0.279 10 L C 0.805 177.715 176.870 0.067 0.000 1.054 10 L CA -1.043 53.843 54.840 0.076 0.000 0.804 10 L CB 1.751 43.877 42.059 0.112 0.000 1.200 10 L HN 0.158 nan 8.230 nan 0.000 0.436 11 V N -1.266 118.692 119.914 0.073 0.000 2.960 11 V HA 0.617 4.723 4.120 -0.024 0.000 0.315 11 V C -0.019 176.108 176.094 0.054 0.000 1.087 11 V CA -0.660 61.674 62.300 0.057 0.000 0.982 11 V CB 1.683 33.537 31.823 0.051 0.000 1.039 11 V HN 0.681 nan 8.190 nan 0.000 0.437 12 T N 4.561 119.138 114.554 0.039 0.000 2.856 12 T HA 0.662 4.998 4.350 -0.024 0.000 0.292 12 T C 0.022 174.735 174.700 0.022 0.000 0.980 12 T CA 0.042 62.158 62.100 0.027 0.000 1.091 12 T CB 0.666 69.545 68.868 0.019 0.000 0.936 12 T HN 0.937 nan 8.240 nan 0.000 0.503 13 I N -0.433 120.143 120.570 0.011 0.000 2.846 13 I HA 0.774 4.930 4.170 -0.024 0.000 0.307 13 I C -0.737 175.374 176.117 -0.011 0.000 1.053 13 I CA -1.284 60.018 61.300 0.003 0.000 1.050 13 I CB 2.266 40.268 38.000 0.003 0.000 1.239 13 I HN 0.397 nan 8.210 nan 0.000 0.439 14 K N 5.476 125.866 120.400 -0.016 0.000 2.376 14 K HA 0.718 5.024 4.320 -0.024 0.000 0.257 14 K C -1.794 174.786 176.600 -0.033 0.000 0.939 14 K CA -0.720 55.552 56.287 -0.024 0.000 0.809 14 K CB 2.170 34.657 32.500 -0.020 0.000 1.121 14 K HN 0.836 nan 8.250 nan 0.000 0.425 15 I N 2.644 123.187 120.570 -0.044 0.000 2.680 15 I HA 0.321 4.476 4.170 -0.024 0.000 0.291 15 I C 0.133 176.210 176.117 -0.068 0.000 1.244 15 I CA -0.024 61.242 61.300 -0.057 0.000 1.042 15 I CB 1.792 39.752 38.000 -0.066 0.000 1.277 15 I HN 0.875 nan 8.210 nan 0.000 0.423 16 G N 4.839 113.598 108.800 -0.069 0.000 2.356 16 G HA2 -0.121 3.825 3.960 -0.024 0.000 0.296 16 G HA3 -0.121 3.825 3.960 -0.024 0.000 0.296 16 G C 1.051 175.920 174.900 -0.052 0.000 1.022 16 G CA 0.633 45.692 45.100 -0.069 0.000 0.961 16 G HN 2.142 nan 8.290 nan 0.000 0.510 17 G N -2.059 106.717 108.800 -0.041 0.000 2.168 17 G HA2 -0.271 3.675 3.960 -0.024 0.000 0.263 17 G HA3 -0.271 3.675 3.960 -0.024 0.000 0.263 17 G C 0.263 175.142 174.900 -0.034 0.000 0.977 17 G CA 1.297 46.378 45.100 -0.032 0.000 0.659 17 G HN 1.191 nan 8.290 nan 0.000 0.533 18 Q N -0.702 119.073 119.800 -0.042 0.000 2.306 18 Q HA 0.722 5.048 4.340 -0.024 0.000 0.265 18 Q C 0.091 176.068 176.000 -0.039 0.000 1.022 18 Q CA -0.848 54.929 55.803 -0.042 0.000 0.853 18 Q CB 1.866 30.572 28.738 -0.053 0.000 1.327 18 Q HN 0.321 nan 8.270 nan 0.000 0.449 19 L N 2.338 123.541 121.223 -0.034 0.000 2.289 19 L HA 0.541 4.867 4.340 -0.024 0.000 0.285 19 L C -0.039 176.809 176.870 -0.038 0.000 1.049 19 L CA -0.589 54.233 54.840 -0.030 0.000 0.804 19 L CB 0.400 42.446 42.059 -0.022 0.000 1.195 19 L HN 0.414 nan 8.230 nan 0.000 0.428 20 K N 2.320 122.697 120.400 -0.037 0.000 2.399 20 K HA 0.590 4.896 4.320 -0.024 0.000 0.260 20 K C -1.096 175.486 176.600 -0.030 0.000 1.049 20 K CA -0.871 55.386 56.287 -0.051 0.000 0.890 20 K CB 2.070 34.530 32.500 -0.067 0.000 1.430 20 K HN 0.436 nan 8.250 nan 0.000 0.459 21 E N -0.114 120.061 120.200 -0.041 0.000 2.227 21 E HA 0.684 5.020 4.350 -0.024 0.000 0.268 21 E C -1.255 175.371 176.600 0.043 0.000 0.907 21 E CA -0.849 55.562 56.400 0.017 0.000 0.786 21 E CB 2.243 31.972 29.700 0.049 0.000 1.191 21 E HN 0.608 nan 8.360 nan 0.000 0.411 22 A N 2.142 125.034 122.820 0.120 0.000 2.515 22 A HA 0.592 4.898 4.320 -0.024 0.000 0.296 22 A C -1.752 175.969 177.584 0.229 0.000 1.094 22 A CA -0.660 51.487 52.037 0.184 0.000 0.718 22 A CB 1.160 20.217 19.000 0.095 0.000 1.307 22 A HN 0.450 nan 8.150 nan 0.000 0.408 23 L N 0.903 122.279 121.223 0.255 0.000 2.307 23 L HA 0.556 4.881 4.340 -0.024 0.000 0.282 23 L C -0.630 176.274 176.870 0.057 0.000 1.051 23 L CA -0.264 54.634 54.840 0.096 0.000 0.804 23 L CB 0.962 43.007 42.059 -0.023 0.000 1.197 23 L HN 0.591 nan 8.230 nan 0.000 0.431 24 L N 4.407 125.645 121.223 0.026 0.000 2.281 24 L HA 0.347 4.673 4.340 -0.024 0.000 0.285 24 L C -0.549 176.320 176.870 -0.001 0.000 1.074 24 L CA -0.176 54.676 54.840 0.020 0.000 0.817 24 L CB 0.781 42.850 42.059 0.017 0.000 1.168 24 L HN 0.534 nan 8.230 nan 0.000 0.434 25 D N 1.613 122.016 120.400 0.006 0.000 2.389 25 D HA 0.099 4.725 4.640 -0.024 0.000 0.256 25 D C 1.031 177.331 176.300 -0.001 0.000 1.239 25 D CA -0.367 53.629 54.000 -0.006 0.000 0.925 25 D CB 1.492 42.293 40.800 0.000 0.000 1.145 25 D HN 0.598 nan 8.370 nan 0.000 0.542 26 T N -0.307 114.242 114.554 -0.008 0.000 3.072 26 T HA 0.039 4.375 4.350 -0.024 0.000 0.266 26 T C 1.639 176.337 174.700 -0.003 0.000 1.127 26 T CA 0.715 62.814 62.100 -0.002 0.000 1.107 26 T CB 0.088 68.954 68.868 -0.003 0.000 0.910 26 T HN 0.294 nan 8.240 nan 0.000 0.513 27 G N 0.510 109.303 108.800 -0.011 0.000 2.985 27 G HA2 0.517 4.463 3.960 -0.024 0.000 0.209 27 G HA3 0.517 4.463 3.960 -0.024 0.000 0.209 27 G C 0.377 175.278 174.900 0.002 0.000 1.165 27 G CA 0.006 45.101 45.100 -0.009 0.000 0.776 27 G HN 0.809 nan 8.290 nan 0.000 0.541 28 A N 0.290 123.115 122.820 0.008 0.000 2.288 28 A HA 0.555 4.861 4.320 -0.024 0.000 0.320 28 A C 0.600 178.197 177.584 0.021 0.000 1.217 28 A CA -0.524 51.523 52.037 0.016 0.000 0.840 28 A CB 1.029 20.041 19.000 0.021 0.000 1.179 28 A HN 0.037 nan 8.150 nan 0.000 0.504 29 D N 0.898 121.312 120.400 0.023 0.000 2.123 29 D HA -0.031 4.594 4.640 -0.024 0.000 0.200 29 D C -0.165 176.153 176.300 0.030 0.000 0.976 29 D CA 1.475 55.490 54.000 0.025 0.000 0.831 29 D CB 0.253 41.068 40.800 0.025 0.000 0.974 29 D HN 0.564 nan 8.370 nan 0.000 0.469 30 D N -0.443 119.977 120.400 0.034 0.000 2.299 30 D HA 0.280 4.906 4.640 -0.024 0.000 0.243 30 D C -0.389 175.935 176.300 0.040 0.000 0.982 30 D CA -0.276 53.747 54.000 0.039 0.000 0.924 30 D CB 1.701 42.527 40.800 0.043 0.000 1.238 30 D HN -0.268 nan 8.370 nan 0.000 0.484 31 T N 0.419 114.999 114.554 0.043 0.000 2.806 31 T HA 0.457 4.793 4.350 -0.024 0.000 0.290 31 T C -0.433 174.293 174.700 0.043 0.000 0.966 31 T CA -0.408 61.717 62.100 0.042 0.000 1.060 31 T CB 0.980 69.871 68.868 0.039 0.000 0.927 31 T HN 0.109 nan 8.240 nan 0.000 0.485 32 V N 5.755 125.694 119.914 0.042 0.000 2.733 32 V HA 0.695 4.800 4.120 -0.024 0.000 0.306 32 V C -1.576 174.533 176.094 0.026 0.000 1.084 32 V CA -0.778 61.544 62.300 0.036 0.000 0.905 32 V CB 1.404 33.251 31.823 0.041 0.000 1.010 32 V HN 0.789 nan 8.190 nan 0.000 0.424 33 L N 4.373 125.597 121.223 0.002 0.000 2.323 33 L HA 0.658 4.984 4.340 -0.024 0.000 0.265 33 L C 0.189 177.034 176.870 -0.043 0.000 1.012 33 L CA -0.892 53.933 54.840 -0.025 0.000 0.820 33 L CB 2.129 44.160 42.059 -0.047 0.000 1.334 33 L HN 0.610 nan 8.230 nan 0.000 0.427 34 E N 0.460 120.619 120.200 -0.068 0.000 2.425 34 E HA 0.045 4.381 4.350 -0.024 0.000 0.258 34 E C -0.772 175.780 176.600 -0.079 0.000 1.151 34 E CA -0.249 56.105 56.400 -0.077 0.000 0.958 34 E CB 0.402 30.037 29.700 -0.108 0.000 0.968 34 E HN 0.399 nan 8.360 nan 0.000 0.451 35 E N 1.162 121.316 120.200 -0.075 0.000 2.413 35 E HA 0.150 4.485 4.350 -0.024 0.000 0.263 35 E C -0.028 176.519 176.600 -0.087 0.000 1.015 35 E CA 0.609 56.960 56.400 -0.083 0.000 0.916 35 E CB 0.337 29.991 29.700 -0.077 0.000 0.947 35 E HN 0.333 nan 8.360 nan 0.000 0.440 36 M N -1.559 117.982 119.600 -0.099 0.000 3.084 36 M HA 0.526 4.992 4.480 -0.024 0.000 0.273 36 M C -1.148 175.089 176.300 -0.105 0.000 1.242 36 M CA -1.036 54.205 55.300 -0.098 0.000 0.819 36 M CB 1.764 34.296 32.600 -0.113 0.000 1.625 36 M HN 0.108 nan 8.290 nan 0.000 0.493 37 S N 1.338 116.984 115.700 -0.091 0.000 2.429 37 S HA 0.779 5.235 4.470 -0.024 0.000 0.302 37 S C -0.841 173.687 174.600 -0.121 0.000 1.115 37 S CA -0.716 57.437 58.200 -0.079 0.000 1.095 37 S CB 0.680 63.858 63.200 -0.037 0.000 0.987 37 S HN 0.473 nan 8.310 nan 0.000 0.474 38 L N 4.585 125.704 121.223 -0.174 0.000 2.354 38 L HA 0.601 4.927 4.340 -0.024 0.000 0.269 38 L C -2.023 174.820 176.870 -0.045 0.000 1.005 38 L CA -2.062 52.625 54.840 -0.255 0.000 0.819 38 L CB 1.970 43.573 42.059 -0.760 0.000 1.311 38 L HN 0.420 nan 8.230 nan 0.000 0.423 39 P HA 0.545 nan 4.420 nan 0.000 0.282 39 P C -0.146 177.294 177.300 0.233 0.000 1.249 39 P CA 0.098 63.265 63.100 0.111 0.000 0.806 39 P CB 1.779 33.514 31.700 0.059 0.000 0.984 40 G N 1.539 110.490 108.800 0.251 0.000 2.384 40 G HA2 -0.024 3.922 3.960 -0.024 0.000 0.204 40 G HA3 -0.024 3.922 3.960 -0.024 0.000 0.204 40 G C -1.115 173.947 174.900 0.270 0.000 1.237 40 G CA -0.896 44.346 45.100 0.238 0.000 1.060 40 G HN 0.796 nan 8.290 nan 0.000 0.514 41 R N 0.134 120.735 120.500 0.169 0.000 2.598 41 R HA 0.742 5.068 4.340 -0.024 0.000 0.279 41 R C -0.077 176.205 176.300 -0.028 0.000 0.984 41 R CA -0.339 55.769 56.100 0.014 0.000 0.999 41 R CB 1.498 31.766 30.300 -0.053 0.000 1.114 41 R HN 1.218 nan 8.270 nan 0.000 0.493 42 W N 0.405 121.508 121.300 -0.328 0.000 3.047 42 W HA 0.613 5.270 4.660 -0.006 0.000 0.341 42 W C -1.361 174.986 176.519 -0.287 0.000 1.225 42 W CA -1.078 55.940 57.345 -0.546 0.000 1.150 42 W CB 1.051 29.867 29.460 -1.073 0.000 1.470 42 W HN 0.588 nan 8.180 nan 0.000 0.578 43 K N 0.819 121.316 120.400 0.161 0.000 2.477 43 K HA 0.619 4.925 4.320 -0.024 0.000 0.255 43 K C -2.948 173.859 176.600 0.345 0.000 0.952 43 K CA -1.848 54.496 56.287 0.095 0.000 0.826 43 K CB 2.658 35.135 32.500 -0.039 0.000 1.331 43 K HN -0.006 nan 8.250 nan 0.000 0.437 44 P HA 0.181 nan 4.420 nan 0.000 0.274 44 P C -1.206 176.182 177.300 0.147 0.000 1.231 44 P CA -0.266 63.010 63.100 0.293 0.000 0.790 44 P CB 1.135 32.992 31.700 0.262 0.000 0.951 45 K N 1.074 121.546 120.400 0.121 0.000 2.533 45 K HA 0.667 4.973 4.320 -0.024 0.000 0.284 45 K C -1.476 175.174 176.600 0.083 0.000 1.025 45 K CA -1.002 55.335 56.287 0.083 0.000 0.900 45 K CB 2.198 34.744 32.500 0.076 0.000 1.519 45 K HN 0.503 nan 8.250 nan 0.000 0.432 46 M N 2.807 122.451 119.600 0.072 0.000 2.324 46 M HA 0.458 4.924 4.480 -0.024 0.000 0.288 46 M C -1.890 174.462 176.300 0.087 0.000 1.097 46 M CA -0.708 54.649 55.300 0.094 0.000 0.928 46 M CB 1.391 34.035 32.600 0.073 0.000 1.648 46 M HN 0.408 nan 8.290 nan 0.000 0.460 47 I N 2.896 123.535 120.570 0.115 0.000 2.608 47 I HA 0.670 4.826 4.170 -0.024 0.000 0.295 47 I C 0.145 176.343 176.117 0.134 0.000 1.049 47 I CA -0.381 60.976 61.300 0.096 0.000 1.063 47 I CB 1.976 40.022 38.000 0.077 0.000 1.248 47 I HN 0.876 nan 8.210 nan 0.000 0.424 48 G N 2.959 111.824 108.800 0.109 0.000 2.389 48 G HA2 0.720 4.666 3.960 -0.024 0.000 0.328 48 G HA3 0.720 4.666 3.960 -0.024 0.000 0.328 48 G C -0.378 174.572 174.900 0.084 0.000 1.133 48 G CA -0.419 44.759 45.100 0.129 0.000 0.891 48 G HN 0.820 nan 8.290 nan 0.000 0.485 49 G N -0.377 108.471 108.800 0.079 0.000 2.866 49 G HA2 0.528 4.474 3.960 -0.024 0.000 0.289 49 G HA3 0.528 4.474 3.960 -0.024 0.000 0.289 49 G C -0.746 174.178 174.900 0.040 0.000 1.396 49 G CA -0.998 44.130 45.100 0.047 0.000 0.848 49 G HN 0.675 nan 8.290 nan 0.000 0.515 50 I N 1.105 121.688 120.570 0.022 0.000 2.556 50 I HA 0.321 4.477 4.170 -0.024 0.000 0.284 50 I C 1.480 177.602 176.117 0.007 0.000 1.114 50 I CA 1.950 63.258 61.300 0.014 0.000 1.418 50 I CB 1.021 39.022 38.000 0.003 0.000 1.394 50 I HN 1.050 nan 8.210 nan 0.000 0.552 51 G N 3.827 112.632 108.800 0.008 0.000 2.284 51 G HA2 -0.070 3.876 3.960 -0.024 0.000 0.216 51 G HA3 -0.070 3.876 3.960 -0.024 0.000 0.216 51 G C 0.354 175.237 174.900 -0.028 0.000 1.009 51 G CA -0.167 44.926 45.100 -0.012 0.000 0.625 51 G HN 1.359 nan 8.290 nan 0.000 0.501 52 G N -0.981 107.820 108.800 0.002 0.000 2.356 52 G HA2 0.598 4.544 3.960 -0.024 0.000 0.266 52 G HA3 0.598 4.544 3.960 -0.024 0.000 0.266 52 G C -0.748 174.197 174.900 0.075 0.000 1.312 52 G CA 0.007 45.101 45.100 -0.010 0.000 0.922 52 G HN 1.654 nan 8.290 nan 0.000 0.480 53 F N -0.024 119.931 119.950 0.008 0.000 2.561 53 F HA 0.895 5.407 4.527 -0.025 0.000 0.321 53 F C 0.074 175.880 175.800 0.010 0.000 1.065 53 F CA -1.577 56.429 58.000 0.010 0.000 0.934 53 F CB 1.565 40.571 39.000 0.010 0.000 1.215 53 F HN 0.704 nan 8.300 nan 0.000 0.471 54 I N -0.553 120.118 120.570 0.170 0.000 2.892 54 I HA 0.640 4.796 4.170 -0.024 0.000 0.306 54 I C -1.152 175.053 176.117 0.147 0.000 1.078 54 I CA -1.263 60.085 61.300 0.080 0.000 1.032 54 I CB 2.297 40.309 38.000 0.020 0.000 1.229 54 I HN 0.754 nan 8.210 nan 0.000 0.435 55 K N 3.496 123.963 120.400 0.112 0.000 2.172 55 K HA 0.703 5.009 4.320 -0.024 0.000 0.276 55 K C -0.795 175.834 176.600 0.048 0.000 1.013 55 K CA -0.565 55.782 56.287 0.100 0.000 0.913 55 K CB 1.605 34.168 32.500 0.105 0.000 1.055 55 K HN 0.678 nan 8.250 nan 0.000 0.461 56 V N 0.756 120.697 119.914 0.044 0.000 3.158 56 V HA 0.672 4.778 4.120 -0.024 0.000 0.311 56 V C -1.203 174.881 176.094 -0.017 0.000 1.181 56 V CA -1.236 61.065 62.300 0.002 0.000 1.054 56 V CB 1.678 33.518 31.823 0.028 0.000 1.085 56 V HN 0.940 nan 8.190 nan 0.000 0.446 57 R N 1.261 121.702 120.500 -0.099 0.000 2.514 57 R HA 0.624 4.950 4.340 -0.024 0.000 0.301 57 R C -0.818 175.492 176.300 0.017 0.000 0.962 57 R CA -0.559 55.466 56.100 -0.126 0.000 0.882 57 R CB 2.053 31.870 30.300 -0.804 0.000 1.143 57 R HN 0.938 nan 8.270 nan 0.000 0.452 58 Q N 3.065 122.912 119.800 0.077 0.000 2.303 58 Q HA 0.230 4.556 4.340 -0.024 0.000 0.257 58 Q C -1.643 174.388 176.000 0.051 0.000 0.941 58 Q CA -0.565 55.301 55.803 0.105 0.000 0.931 58 Q CB 0.870 29.666 28.738 0.096 0.000 1.215 58 Q HN 0.651 nan 8.270 nan 0.000 0.437 59 Y N 2.580 122.943 120.300 0.105 0.000 2.331 59 Y HA 0.332 4.871 4.550 -0.017 0.000 0.338 59 Y C -0.361 175.581 175.900 0.071 0.000 0.992 59 Y CA -0.726 57.438 58.100 0.106 0.000 1.121 59 Y CB 1.537 40.040 38.460 0.072 0.000 1.184 59 Y HN 0.639 nan 8.280 nan 0.000 0.469 60 D N 1.803 122.326 120.400 0.206 0.000 2.268 60 D HA 0.257 4.883 4.640 -0.024 0.000 0.249 60 D C -0.345 176.026 176.300 0.119 0.000 1.008 60 D CA -0.408 53.670 54.000 0.130 0.000 0.939 60 D CB 1.348 42.198 40.800 0.084 0.000 1.170 60 D HN 0.574 nan 8.370 nan 0.000 0.468 61 Q N -0.463 119.386 119.800 0.081 0.000 2.487 61 Q HA -0.156 4.170 4.340 -0.024 0.000 0.279 61 Q C -0.378 175.654 176.000 0.054 0.000 1.228 61 Q CA 0.395 56.234 55.803 0.060 0.000 0.873 61 Q CB -0.950 27.820 28.738 0.053 0.000 1.260 61 Q HN 0.390 nan 8.270 nan 0.000 0.471 62 I N 0.913 121.515 120.570 0.054 0.000 2.472 62 I HA 0.177 4.333 4.170 -0.024 0.000 0.290 62 I C 0.638 176.755 176.117 0.001 0.000 1.016 62 I CA -0.507 60.806 61.300 0.023 0.000 1.348 62 I CB 0.899 38.903 38.000 0.007 0.000 1.417 62 I HN 0.217 nan 8.210 nan 0.000 0.521 63 L N 7.281 128.496 121.223 -0.013 0.000 2.276 63 L HA 0.446 4.772 4.340 -0.024 0.000 0.286 63 L C -0.514 176.336 176.870 -0.034 0.000 1.061 63 L CA -0.225 54.600 54.840 -0.025 0.000 0.807 63 L CB 0.896 42.940 42.059 -0.026 0.000 1.177 63 L HN 0.335 nan 8.230 nan 0.000 0.429 64 I N 3.171 123.720 120.570 -0.035 0.000 2.569 64 I HA 0.489 4.645 4.170 -0.024 0.000 0.296 64 I C -0.373 175.718 176.117 -0.043 0.000 1.028 64 I CA -0.715 60.565 61.300 -0.033 0.000 1.082 64 I CB 1.895 39.884 38.000 -0.019 0.000 1.264 64 I HN 0.558 nan 8.210 nan 0.000 0.429 65 E N 5.056 125.236 120.200 -0.034 0.000 2.158 65 E HA 0.652 4.988 4.350 -0.024 0.000 0.271 65 E C -1.079 175.520 176.600 -0.002 0.000 0.911 65 E CA -0.508 55.873 56.400 -0.031 0.000 0.767 65 E CB 2.843 32.526 29.700 -0.028 0.000 1.120 65 E HN 0.467 nan 8.360 nan 0.000 0.405 66 I N 3.217 123.800 120.570 0.022 0.000 2.410 66 I HA 0.222 4.377 4.170 -0.024 0.000 0.286 66 I C 0.222 176.377 176.117 0.063 0.000 1.009 66 I CA -0.634 60.693 61.300 0.044 0.000 1.111 66 I CB 1.021 39.055 38.000 0.058 0.000 1.262 66 I HN 0.788 nan 8.210 nan 0.000 0.443 67 C N 4.000 123.330 119.300 0.050 0.000 0.168 67 C HA -0.238 4.207 4.460 -0.024 0.000 0.017 67 C C 1.942 176.965 174.990 0.054 0.000 0.171 67 C CA 0.872 59.921 59.018 0.051 0.000 0.499 67 C CB -1.287 26.487 27.740 0.057 0.000 3.212 67 C HN 1.065 nan 8.230 nan 0.000 1.118 68 G N 1.364 110.206 108.800 0.070 0.000 3.448 68 G HA2 0.309 4.255 3.960 -0.024 0.000 0.261 68 G HA3 0.309 4.255 3.960 -0.024 0.000 0.261 68 G C -0.032 174.928 174.900 0.100 0.000 1.173 68 G CA 0.706 45.845 45.100 0.065 0.000 0.835 68 G HN 0.874 nan 8.290 nan 0.000 0.534 69 H N 0.672 119.747 119.070 0.008 0.000 2.469 69 H HA 0.432 4.974 4.556 -0.023 0.000 0.342 69 H C -0.577 174.756 175.328 0.008 0.000 1.115 69 H CA -0.507 55.546 56.048 0.009 0.000 1.204 69 H CB 1.614 31.382 29.762 0.010 0.000 1.492 69 H HN -0.003 nan 8.280 nan 0.000 0.499 70 K N 2.205 122.207 120.400 -0.662 0.000 2.098 70 K HA 0.656 4.962 4.320 -0.024 0.000 0.261 70 K C -0.923 175.418 176.600 -0.432 0.000 0.987 70 K CA -0.687 55.358 56.287 -0.404 0.000 0.916 70 K CB 1.782 34.117 32.500 -0.275 0.000 1.039 70 K HN 0.595 nan 8.250 nan 0.000 0.455 71 A N 2.137 124.852 122.820 -0.174 0.000 2.594 71 A HA 0.678 4.984 4.320 -0.024 0.000 0.291 71 A C -1.510 176.050 177.584 -0.041 0.000 1.105 71 A CA -0.753 51.239 52.037 -0.076 0.000 0.694 71 A CB 1.236 20.236 19.000 0.000 0.000 1.291 71 A HN 0.527 nan 8.150 nan 0.000 0.410 72 I N 0.680 121.243 120.570 -0.011 0.000 2.498 72 I HA 0.715 4.870 4.170 -0.024 0.000 0.290 72 I C 0.453 176.581 176.117 0.018 0.000 1.032 72 I CA 0.032 61.333 61.300 0.001 0.000 1.073 72 I CB 1.601 39.603 38.000 0.002 0.000 1.251 72 I HN 1.063 nan 8.210 nan 0.000 0.426 73 G N 3.770 112.586 108.800 0.027 0.000 2.554 73 G HA2 0.409 4.355 3.960 -0.024 0.000 0.306 73 G HA3 0.409 4.355 3.960 -0.024 0.000 0.306 73 G C -1.317 173.615 174.900 0.053 0.000 1.320 73 G CA -0.341 44.782 45.100 0.038 0.000 0.800 73 G HN 0.359 nan 8.290 nan 0.000 0.481 74 T N 0.211 114.801 114.554 0.060 0.000 2.869 74 T HA 0.538 4.874 4.350 -0.024 0.000 0.295 74 T C -0.306 174.442 174.700 0.080 0.000 0.987 74 T CA -0.054 62.094 62.100 0.081 0.000 1.109 74 T CB 1.469 70.381 68.868 0.074 0.000 0.932 74 T HN 0.450 nan 8.240 nan 0.000 0.518 75 V N 4.554 124.533 119.914 0.109 0.000 2.656 75 V HA 0.483 4.588 4.120 -0.024 0.000 0.307 75 V C -0.426 175.753 176.094 0.142 0.000 1.051 75 V CA -0.879 61.474 62.300 0.088 0.000 0.893 75 V CB 1.824 33.670 31.823 0.039 0.000 0.999 75 V HN 0.705 nan 8.190 nan 0.000 0.426 76 L N 4.962 126.244 121.223 0.100 0.000 2.307 76 L HA 0.702 5.028 4.340 -0.024 0.000 0.284 76 L C -0.687 176.227 176.870 0.074 0.000 1.023 76 L CA -0.796 54.110 54.840 0.109 0.000 0.810 76 L CB 1.916 44.020 42.059 0.074 0.000 1.231 76 L HN 0.311 nan 8.230 nan 0.000 0.423 77 V N 1.859 121.824 119.914 0.086 0.000 2.555 77 V HA 0.962 5.068 4.120 -0.024 0.000 0.302 77 V C 0.342 176.419 176.094 -0.028 0.000 1.038 77 V CA -0.197 62.111 62.300 0.014 0.000 0.887 77 V CB 1.528 33.368 31.823 0.028 0.000 0.991 77 V HN 1.002 nan 8.190 nan 0.000 0.434 78 G N 4.742 113.519 108.800 -0.040 0.000 2.320 78 G HA2 0.372 4.318 3.960 -0.024 0.000 0.296 78 G HA3 0.372 4.318 3.960 -0.024 0.000 0.296 78 G C -3.149 171.730 174.900 -0.035 0.000 1.306 78 G CA -0.489 44.585 45.100 -0.044 0.000 0.836 78 G HN 0.407 nan 8.290 nan 0.000 0.517 79 P HA 0.188 nan 4.420 nan 0.000 0.225 79 P C 0.318 177.609 177.300 -0.014 0.000 1.768 79 P CA 0.333 63.416 63.100 -0.027 0.000 0.943 79 P CB -0.079 31.602 31.700 -0.030 0.000 1.936 80 T N 1.486 116.036 114.554 -0.007 0.000 2.904 80 T HA 0.296 4.632 4.350 -0.024 0.000 0.290 80 T C -1.337 173.372 174.700 0.014 0.000 1.018 80 T CA -1.760 60.350 62.100 0.016 0.000 1.075 80 T CB 0.580 69.468 68.868 0.033 0.000 0.986 80 T HN -0.011 nan 8.240 nan 0.000 0.523 81 P HA 0.210 nan 4.420 nan 0.000 0.229 81 P C -0.482 176.881 177.300 0.105 0.000 1.160 81 P CA 0.562 63.703 63.100 0.069 0.000 0.777 81 P CB 0.099 31.865 31.700 0.110 0.000 0.814 82 F N -0.510 119.432 119.950 -0.015 0.000 2.608 82 F HA 0.336 4.848 4.527 -0.024 0.000 0.309 82 F C -0.674 175.118 175.800 -0.012 0.000 1.103 82 F CA -1.228 56.764 58.000 -0.013 0.000 0.954 82 F CB 1.324 40.318 39.000 -0.011 0.000 1.267 82 F HN -0.395 nan 8.300 nan 0.000 0.444 83 N N 3.114 121.811 118.700 -0.005 0.000 2.497 83 N HA 0.301 5.027 4.740 -0.024 0.000 0.268 83 N C -1.079 174.574 175.510 0.239 0.000 1.171 83 N CA 0.068 53.165 53.050 0.078 0.000 0.948 83 N CB 1.760 40.238 38.487 -0.016 0.000 1.069 83 N HN 0.251 nan 8.380 nan 0.000 0.460 84 V N 3.928 123.928 119.914 0.143 0.000 2.487 84 V HA 0.349 4.455 4.120 -0.024 0.000 0.298 84 V C -0.017 176.122 176.094 0.074 0.000 1.028 84 V CA -0.812 61.558 62.300 0.117 0.000 0.860 84 V CB 1.827 33.704 31.823 0.089 0.000 0.991 84 V HN 0.433 nan 8.190 nan 0.000 0.427 85 I N 4.636 125.246 120.570 0.066 0.000 2.315 85 I HA 0.511 4.667 4.170 -0.024 0.000 0.291 85 I C 0.868 177.009 176.117 0.040 0.000 1.006 85 I CA 0.246 61.575 61.300 0.049 0.000 1.265 85 I CB 0.983 39.011 38.000 0.048 0.000 1.387 85 I HN 0.682 nan 8.210 nan 0.000 0.475 86 G N 5.736 114.559 108.800 0.038 0.000 2.642 86 G HA2 0.417 4.363 3.960 -0.024 0.000 0.291 86 G HA3 0.417 4.363 3.960 -0.024 0.000 0.291 86 G C 0.795 175.714 174.900 0.031 0.000 1.345 86 G CA -0.527 44.592 45.100 0.032 0.000 1.043 86 G HN 0.572 nan 8.290 nan 0.000 0.528 87 R N 0.139 120.656 120.500 0.027 0.000 2.148 87 R HA -0.103 4.223 4.340 -0.024 0.000 0.227 87 R C 2.316 178.634 176.300 0.030 0.000 1.103 87 R CA 1.201 57.317 56.100 0.027 0.000 0.983 87 R CB -0.151 30.163 30.300 0.023 0.000 0.874 87 R HN 0.670 nan 8.270 nan 0.000 0.451 88 N N 1.428 120.147 118.700 0.032 0.000 2.272 88 N HA -0.198 4.527 4.740 -0.024 0.000 0.185 88 N C 1.462 176.995 175.510 0.038 0.000 1.014 88 N CA 1.485 54.556 53.050 0.034 0.000 0.870 88 N CB -0.228 38.281 38.487 0.036 0.000 0.975 88 N HN 0.307 nan 8.380 nan 0.000 0.433 89 L N -0.942 120.305 121.223 0.040 0.000 2.357 89 L HA 0.134 4.460 4.340 -0.024 0.000 0.211 89 L C 1.972 178.873 176.870 0.052 0.000 1.075 89 L CA -0.113 54.754 54.840 0.046 0.000 0.830 89 L CB -0.154 41.931 42.059 0.043 0.000 0.996 89 L HN -0.001 nan 8.230 nan 0.000 0.467 90 L N 0.119 121.368 121.223 0.044 0.000 2.079 90 L HA -0.204 4.122 4.340 -0.024 0.000 0.210 90 L C 2.553 179.445 176.870 0.037 0.000 1.081 90 L CA 1.926 56.790 54.840 0.040 0.000 0.752 90 L CB -1.146 40.931 42.059 0.031 0.000 0.896 90 L HN 0.164 nan 8.230 nan 0.000 0.433 91 T N -1.291 113.284 114.554 0.035 0.000 2.803 91 T HA -0.232 4.104 4.350 -0.024 0.000 0.269 91 T C 1.849 176.573 174.700 0.040 0.000 1.052 91 T CA 1.282 63.401 62.100 0.032 0.000 1.136 91 T CB -0.028 68.858 68.868 0.030 0.000 0.864 91 T HN 0.436 nan 8.240 nan 0.000 0.467 92 Q N 0.047 119.884 119.800 0.061 0.000 2.245 92 Q HA 0.097 4.423 4.340 -0.024 0.000 0.201 92 Q C 2.100 178.185 176.000 0.140 0.000 0.955 92 Q CA 0.730 56.591 55.803 0.097 0.000 0.870 92 Q CB -0.057 28.743 28.738 0.103 0.000 0.945 92 Q HN 0.701 nan 8.270 nan 0.000 0.461 93 I N -3.832 116.804 120.570 0.110 0.000 3.812 93 I HA 0.349 4.505 4.170 -0.024 0.000 0.320 93 I C 0.774 176.841 176.117 -0.084 0.000 1.276 93 I CA 0.383 61.708 61.300 0.042 0.000 1.164 93 I CB -0.216 37.859 38.000 0.125 0.000 1.009 93 I HN 0.077 nan 8.210 nan 0.000 0.431 94 G N 1.627 110.406 108.800 -0.036 0.000 2.273 94 G HA2 -0.316 3.630 3.960 -0.024 0.000 0.280 94 G HA3 -0.316 3.630 3.960 -0.024 0.000 0.280 94 G C 0.199 175.085 174.900 -0.024 0.000 1.047 94 G CA 0.163 45.240 45.100 -0.038 0.000 0.869 94 G HN 0.618 nan 8.290 nan 0.000 0.502 95 C N 1.836 121.133 119.300 -0.005 0.000 2.585 95 C HA 0.745 5.191 4.460 -0.024 0.000 0.406 95 C C 1.310 176.305 174.990 0.008 0.000 1.312 95 C CA 0.588 59.608 59.018 0.003 0.000 1.924 95 C CB -0.586 27.163 27.740 0.015 0.000 2.578 95 C HN 0.967 nan 8.230 nan 0.000 0.580 96 T N 4.566 119.126 114.554 0.009 0.000 2.932 96 T HA 0.643 4.979 4.350 -0.024 0.000 0.289 96 T C -0.809 173.909 174.700 0.031 0.000 1.039 96 T CA -0.879 61.231 62.100 0.017 0.000 1.024 96 T CB 1.487 70.361 68.868 0.009 0.000 1.090 96 T HN 0.531 nan 8.240 nan 0.000 0.496 97 L N 2.013 123.265 121.223 0.048 0.000 2.307 97 L HA 0.706 5.032 4.340 -0.024 0.000 0.284 97 L C -1.265 175.672 176.870 0.111 0.000 1.023 97 L CA -0.483 54.406 54.840 0.082 0.000 0.810 97 L CB 1.249 43.364 42.059 0.092 0.000 1.231 97 L HN 0.755 nan 8.230 nan 0.000 0.423 98 N N 4.578 123.357 118.700 0.133 0.000 2.295 98 N HA 0.724 5.450 4.740 -0.024 0.000 0.293 98 N C -1.219 174.425 175.510 0.223 0.000 1.040 98 N CA -0.260 52.850 53.050 0.100 0.000 0.840 98 N CB 1.693 40.207 38.487 0.045 0.000 1.468 98 N HN 0.451 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.944 119.950 -0.010 0.000 2.286 99 F HA 0.000 4.513 4.527 -0.024 0.000 0.279 99 F CA 0.000 57.995 58.000 -0.009 0.000 1.383 99 F CB 0.000 38.990 39.000 -0.017 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574