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 3cyw_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIVGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 0.000 177.318 177.300 0.031 0.000 1.155 1 P CA 0.000 63.127 63.100 0.045 0.000 0.800 1 P CB 0.000 31.728 31.700 0.047 0.000 0.726 2 Q N 0.918 120.739 119.800 0.034 0.000 2.368 2 Q HA 0.623 4.964 4.340 0.002 0.000 0.263 2 Q C -1.058 174.966 176.000 0.040 0.000 1.009 2 Q CA -0.519 55.305 55.803 0.034 0.000 0.818 2 Q CB 0.720 29.481 28.738 0.039 0.000 1.239 2 Q HN 0.363 nan 8.270 nan 0.000 0.464 3 I N 4.343 124.932 120.570 0.032 0.000 2.330 3 I HA 0.249 4.420 4.170 0.002 0.000 0.289 3 I C 0.620 176.754 176.117 0.029 0.000 1.001 3 I CA -0.642 60.678 61.300 0.034 0.000 1.193 3 I CB 1.560 39.571 38.000 0.018 0.000 1.345 3 I HN 0.676 nan 8.210 nan 0.000 0.461 4 T N 3.720 118.311 114.554 0.061 0.000 2.788 4 T HA 0.486 4.837 4.350 0.002 0.000 0.280 4 T C 0.411 175.093 174.700 -0.031 0.000 0.984 4 T CA -0.548 61.577 62.100 0.041 0.000 0.972 4 T CB 1.410 70.413 68.868 0.226 0.000 1.039 4 T HN 0.498 nan 8.240 nan 0.000 0.530 5 L N -0.483 120.601 121.223 -0.232 0.000 3.168 5 L HA 0.334 4.675 4.340 0.002 0.000 0.277 5 L C 0.959 177.676 176.870 -0.254 0.000 1.245 5 L CA -0.574 54.131 54.840 -0.225 0.000 1.035 5 L CB -0.056 41.849 42.059 -0.258 0.000 1.399 5 L HN 0.760 nan 8.230 nan 0.000 0.580 6 W N 1.065 122.362 121.300 -0.004 0.000 2.402 6 W HA -0.039 4.619 4.660 -0.003 0.000 0.286 6 W C 1.043 177.559 176.519 -0.005 0.000 1.221 6 W CA 0.428 57.770 57.345 -0.005 0.000 1.257 6 W CB 0.035 29.493 29.460 -0.003 0.000 1.120 6 W HN -0.018 nan 8.180 nan 0.000 0.551 7 K N -0.047 120.460 120.400 0.180 0.000 2.295 7 K HA 0.412 4.734 4.320 0.002 0.000 0.239 7 K C -0.104 176.523 176.600 0.045 0.000 0.991 7 K CA -1.163 55.184 56.287 0.100 0.000 0.845 7 K CB 1.439 33.996 32.500 0.096 0.000 1.197 7 K HN -0.341 nan 8.250 nan 0.000 0.441 8 R N 2.258 122.775 120.500 0.029 0.000 2.502 8 R HA 0.015 4.356 4.340 0.002 0.000 0.292 8 R C -1.961 174.346 176.300 0.012 0.000 0.998 8 R CA -0.962 55.144 56.100 0.010 0.000 1.056 8 R CB -0.119 30.186 30.300 0.009 0.000 0.939 8 R HN 0.299 nan 8.270 nan 0.000 0.411 9 P HA 0.043 nan 4.420 nan 0.000 0.237 9 P C -0.693 176.610 177.300 0.006 0.000 1.788 9 P CA 0.199 63.302 63.100 0.004 0.000 1.061 9 P CB 0.084 31.779 31.700 -0.007 0.000 1.967 10 L N 2.912 124.142 121.223 0.011 0.000 2.326 10 L HA 0.459 4.801 4.340 0.002 0.000 0.278 10 L C 0.917 177.795 176.870 0.014 0.000 1.092 10 L CA -0.733 54.113 54.840 0.010 0.000 0.810 10 L CB 1.397 43.462 42.059 0.011 0.000 1.153 10 L HN 0.116 nan 8.230 nan 0.000 0.439 11 V N -0.744 119.177 119.914 0.012 0.000 3.102 11 V HA 0.593 4.715 4.120 0.002 0.000 0.312 11 V C -0.116 175.987 176.094 0.015 0.000 1.135 11 V CA -0.635 61.675 62.300 0.017 0.000 1.022 11 V CB 1.928 33.763 31.823 0.020 0.000 1.056 11 V HN 0.633 nan 8.190 nan 0.000 0.436 12 T N 4.494 119.058 114.554 0.018 0.000 2.817 12 T HA 0.649 5.000 4.350 0.002 0.000 0.293 12 T C 0.035 174.746 174.700 0.017 0.000 0.964 12 T CA 0.122 62.231 62.100 0.014 0.000 1.085 12 T CB 0.453 69.329 68.868 0.013 0.000 0.921 12 T HN 0.937 nan 8.240 nan 0.000 0.502 13 I N -0.092 120.484 120.570 0.011 0.000 2.797 13 I HA 0.772 4.943 4.170 0.002 0.000 0.307 13 I C -0.578 175.541 176.117 0.004 0.000 1.033 13 I CA -1.232 60.074 61.300 0.011 0.000 1.071 13 I CB 2.079 40.083 38.000 0.007 0.000 1.255 13 I HN 0.357 nan 8.210 nan 0.000 0.445 14 K N 5.274 125.677 120.400 0.004 0.000 2.463 14 K HA 0.687 5.008 4.320 0.002 0.000 0.255 14 K C -1.803 174.793 176.600 -0.007 0.000 0.942 14 K CA -0.666 55.620 56.287 -0.002 0.000 0.814 14 K CB 2.038 34.538 32.500 -0.000 0.000 1.122 14 K HN 0.821 nan 8.250 nan 0.000 0.425 15 I N 2.708 123.268 120.570 -0.017 0.000 2.644 15 I HA 0.327 4.498 4.170 0.002 0.000 0.291 15 I C 0.341 176.436 176.117 -0.037 0.000 1.180 15 I CA 0.012 61.296 61.300 -0.027 0.000 1.040 15 I CB 1.791 39.771 38.000 -0.033 0.000 1.255 15 I HN 0.873 nan 8.210 nan 0.000 0.422 16 G N 4.632 113.408 108.800 -0.040 0.000 2.258 16 G HA2 -0.175 3.786 3.960 0.002 0.000 0.274 16 G HA3 -0.175 3.786 3.960 0.002 0.000 0.274 16 G C 1.051 175.934 174.900 -0.028 0.000 1.021 16 G CA 0.582 45.657 45.100 -0.041 0.000 0.798 16 G HN 2.097 nan 8.290 nan 0.000 0.507 17 G N -2.120 106.668 108.800 -0.021 0.000 2.155 17 G HA2 -0.244 3.717 3.960 0.002 0.000 0.257 17 G HA3 -0.244 3.717 3.960 0.002 0.000 0.257 17 G C 0.181 175.072 174.900 -0.015 0.000 0.983 17 G CA 1.164 46.255 45.100 -0.015 0.000 0.676 17 G HN 1.208 nan 8.290 nan 0.000 0.528 18 Q N -0.648 119.141 119.800 -0.018 0.000 2.309 18 Q HA 0.716 5.057 4.340 0.002 0.000 0.264 18 Q C 0.108 176.099 176.000 -0.014 0.000 1.008 18 Q CA -0.838 54.955 55.803 -0.017 0.000 0.853 18 Q CB 1.978 30.703 28.738 -0.022 0.000 1.314 18 Q HN 0.315 nan 8.270 nan 0.000 0.448 19 L N 2.164 123.381 121.223 -0.010 0.000 2.312 19 L HA 0.509 4.850 4.340 0.002 0.000 0.281 19 L C -0.111 176.754 176.870 -0.009 0.000 1.070 19 L CA -0.256 54.580 54.840 -0.007 0.000 0.805 19 L CB 0.667 42.723 42.059 -0.004 0.000 1.174 19 L HN 0.453 nan 8.230 nan 0.000 0.434 20 K N 1.942 122.338 120.400 -0.007 0.000 2.480 20 K HA 0.400 4.721 4.320 0.002 0.000 0.258 20 K C -1.204 175.394 176.600 -0.003 0.000 0.990 20 K CA -0.897 55.385 56.287 -0.008 0.000 0.857 20 K CB 2.845 35.338 32.500 -0.013 0.000 1.384 20 K HN 0.480 nan 8.250 nan 0.000 0.446 21 E N 0.907 121.105 120.200 -0.003 0.000 2.231 21 E HA 0.591 4.942 4.350 0.002 0.000 0.277 21 E C -1.554 175.045 176.600 -0.001 0.000 0.999 21 E CA -0.579 55.821 56.400 0.000 0.000 0.827 21 E CB 1.467 31.168 29.700 0.000 0.000 1.101 21 E HN 0.635 nan 8.360 nan 0.000 0.393 22 A N 3.692 126.512 122.820 0.001 0.000 2.587 22 A HA 0.474 4.795 4.320 0.002 0.000 0.293 22 A C -1.816 175.769 177.584 0.001 0.000 1.087 22 A CA -0.782 51.255 52.037 -0.000 0.000 0.692 22 A CB 1.358 20.358 19.000 -0.000 0.000 1.291 22 A HN 0.554 nan 8.150 nan 0.000 0.407 23 L N 1.514 122.736 121.223 -0.001 0.000 2.265 23 L HA 0.535 4.876 4.340 0.002 0.000 0.288 23 L C -0.653 176.214 176.870 -0.005 0.000 1.058 23 L CA -0.230 54.608 54.840 -0.003 0.000 0.809 23 L CB 0.572 42.629 42.059 -0.005 0.000 1.179 23 L HN 0.579 nan 8.230 nan 0.000 0.429 24 L N 5.067 126.286 121.223 -0.006 0.000 2.433 24 L HA 0.246 4.587 4.340 0.002 0.000 0.275 24 L C -0.368 176.495 176.870 -0.012 0.000 1.128 24 L CA 0.069 54.903 54.840 -0.010 0.000 0.875 24 L CB 0.243 42.295 42.059 -0.013 0.000 1.171 24 L HN 0.592 nan 8.230 nan 0.000 0.463 25 D N 1.875 122.269 120.400 -0.010 0.000 2.420 25 D HA 0.105 4.746 4.640 0.002 0.000 0.255 25 D C 1.141 177.436 176.300 -0.009 0.000 1.185 25 D CA -0.383 53.611 54.000 -0.011 0.000 0.904 25 D CB 1.398 42.194 40.800 -0.008 0.000 1.102 25 D HN 0.584 nan 8.370 nan 0.000 0.534 26 T N -0.350 114.197 114.554 -0.012 0.000 3.007 26 T HA -0.002 4.349 4.350 0.002 0.000 0.270 26 T C 1.750 176.447 174.700 -0.006 0.000 1.107 26 T CA 0.776 62.871 62.100 -0.008 0.000 1.118 26 T CB 0.026 68.890 68.868 -0.007 0.000 0.889 26 T HN 0.296 nan 8.240 nan 0.000 0.506 27 G N 0.736 109.531 108.800 -0.009 0.000 2.920 27 G HA2 0.471 4.432 3.960 0.002 0.000 0.208 27 G HA3 0.471 4.432 3.960 0.002 0.000 0.208 27 G C 0.446 175.345 174.900 -0.001 0.000 1.159 27 G CA 0.051 45.147 45.100 -0.007 0.000 0.784 27 G HN 0.832 nan 8.290 nan 0.000 0.535 28 A N 0.368 123.188 122.820 0.000 0.000 2.288 28 A HA 0.541 4.862 4.320 0.002 0.000 0.320 28 A C 0.655 178.243 177.584 0.007 0.000 1.217 28 A CA -0.498 51.542 52.037 0.005 0.000 0.840 28 A CB 0.931 19.934 19.000 0.005 0.000 1.179 28 A HN 0.038 nan 8.150 nan 0.000 0.504 29 D N 0.864 121.270 120.400 0.011 0.000 2.144 29 D HA -0.038 4.603 4.640 0.002 0.000 0.200 29 D C -0.120 176.188 176.300 0.014 0.000 0.978 29 D CA 1.555 55.562 54.000 0.012 0.000 0.833 29 D CB 0.214 41.022 40.800 0.014 0.000 0.961 29 D HN 0.622 nan 8.370 nan 0.000 0.470 30 D N -0.474 119.936 120.400 0.017 0.000 2.419 30 D HA 0.236 4.877 4.640 0.002 0.000 0.234 30 D C -0.367 175.945 176.300 0.020 0.000 1.014 30 D CA -0.352 53.661 54.000 0.022 0.000 0.919 30 D CB 1.630 42.447 40.800 0.028 0.000 1.366 30 D HN -0.271 nan 8.370 nan 0.000 0.490 31 T N 0.674 115.242 114.554 0.023 0.000 2.780 31 T HA 0.424 4.775 4.350 0.002 0.000 0.294 31 T C -0.024 174.690 174.700 0.024 0.000 0.949 31 T CA -0.379 61.733 62.100 0.020 0.000 1.074 31 T CB 0.662 69.542 68.868 0.021 0.000 0.910 31 T HN 0.058 nan 8.240 nan 0.000 0.501 32 V N 5.428 125.352 119.914 0.016 0.000 2.577 32 V HA 0.530 4.651 4.120 0.002 0.000 0.303 32 V C -0.650 175.446 176.094 0.004 0.000 1.042 32 V CA -0.958 61.351 62.300 0.014 0.000 0.872 32 V CB 1.702 33.533 31.823 0.013 0.000 0.998 32 V HN 0.695 nan 8.190 nan 0.000 0.423 33 I N 2.018 122.588 120.570 -0.001 0.000 2.740 33 I HA 0.499 4.670 4.170 0.002 0.000 0.303 33 I C 0.565 176.669 176.117 -0.022 0.000 1.044 33 I CA -0.885 60.407 61.300 -0.013 0.000 1.064 33 I CB 2.090 40.078 38.000 -0.020 0.000 1.249 33 I HN 0.657 nan 8.210 nan 0.000 0.433 34 E N 1.442 121.626 120.200 -0.026 0.000 2.425 34 E HA -0.045 4.307 4.350 0.002 0.000 0.258 34 E C -0.229 176.346 176.600 -0.041 0.000 1.151 34 E CA -0.187 56.195 56.400 -0.031 0.000 0.958 34 E CB 0.563 30.247 29.700 -0.027 0.000 0.968 34 E HN 0.350 nan 8.360 nan 0.000 0.451 35 E N 1.919 122.092 120.200 -0.045 0.000 2.652 35 E HA -0.060 4.291 4.350 0.002 0.000 0.255 35 E C -0.533 176.033 176.600 -0.057 0.000 0.952 35 E CA 0.931 57.298 56.400 -0.055 0.000 0.947 35 E CB -0.012 29.658 29.700 -0.050 0.000 0.912 35 E HN 0.442 nan 8.360 nan 0.000 0.489 36 M N 1.355 120.911 119.600 -0.074 0.000 2.790 36 M HA 0.353 4.834 4.480 0.002 0.000 0.272 36 M C -1.059 175.172 176.300 -0.115 0.000 1.168 36 M CA -0.895 54.355 55.300 -0.083 0.000 0.829 36 M CB 1.546 34.094 32.600 -0.087 0.000 1.675 36 M HN 0.214 nan 8.290 nan 0.000 0.505 37 S N 1.323 116.960 115.700 -0.106 0.000 2.499 37 S HA 0.790 5.261 4.470 0.002 0.000 0.279 37 S C -1.017 173.464 174.600 -0.199 0.000 1.219 37 S CA -0.555 57.574 58.200 -0.117 0.000 1.062 37 S CB 0.230 63.394 63.200 -0.059 0.000 0.978 37 S HN 0.601 nan 8.310 nan 0.000 0.489 38 L N 5.493 126.518 121.223 -0.329 0.000 2.371 38 L HA 0.613 4.954 4.340 0.002 0.000 0.262 38 L C -2.056 174.680 176.870 -0.223 0.000 1.006 38 L CA -2.191 52.388 54.840 -0.434 0.000 0.818 38 L CB 2.359 43.844 42.059 -0.956 0.000 1.354 38 L HN 0.542 nan 8.230 nan 0.000 0.415 39 P HA 0.403 nan 4.420 nan 0.000 0.276 39 P C 0.027 177.435 177.300 0.181 0.000 1.244 39 P CA 0.229 63.358 63.100 0.049 0.000 0.801 39 P CB 1.247 32.963 31.700 0.028 0.000 1.006 40 G N 1.132 110.045 108.800 0.189 0.000 2.725 40 G HA2 -0.161 3.800 3.960 0.002 0.000 0.220 40 G HA3 -0.161 3.800 3.960 0.002 0.000 0.220 40 G C -0.696 174.365 174.900 0.268 0.000 1.357 40 G CA -0.767 44.453 45.100 0.200 0.000 0.866 40 G HN 0.725 nan 8.290 nan 0.000 0.548 41 R N -0.109 120.487 120.500 0.160 0.000 2.531 41 R HA 0.520 4.861 4.340 0.002 0.000 0.273 41 R C 0.455 176.768 176.300 0.022 0.000 1.070 41 R CA 0.159 56.295 56.100 0.060 0.000 1.112 41 R CB 0.814 31.088 30.300 -0.043 0.000 1.049 41 R HN 0.708 nan 8.270 nan 0.000 0.508 42 W N 0.841 121.974 121.300 -0.278 0.000 2.820 42 W HA 0.591 5.252 4.660 0.002 0.000 0.350 42 W C -1.205 175.160 176.519 -0.256 0.000 1.116 42 W CA -1.082 55.961 57.345 -0.504 0.000 1.146 42 W CB 0.638 29.521 29.460 -0.962 0.000 1.433 42 W HN 0.323 nan 8.180 nan 0.000 0.561 43 K N 1.714 122.131 120.400 0.028 0.000 2.385 43 K HA 0.485 4.806 4.320 0.002 0.000 0.248 43 K C -2.509 174.199 176.600 0.180 0.000 0.955 43 K CA -1.751 54.515 56.287 -0.036 0.000 0.816 43 K CB 2.607 35.087 32.500 -0.033 0.000 1.250 43 K HN 0.076 nan 8.250 nan 0.000 0.434 44 P HA 0.204 nan 4.420 nan 0.000 0.277 44 P C -1.357 176.018 177.300 0.125 0.000 1.240 44 P CA -0.357 62.867 63.100 0.207 0.000 0.798 44 P CB 1.005 32.773 31.700 0.112 0.000 0.979 45 K N 1.803 122.281 120.400 0.130 0.000 2.557 45 K HA 0.486 4.808 4.320 0.002 0.000 0.261 45 K C -1.259 175.395 176.600 0.090 0.000 0.932 45 K CA -0.632 55.706 56.287 0.085 0.000 0.829 45 K CB 1.950 34.494 32.500 0.074 0.000 1.358 45 K HN 0.429 nan 8.250 nan 0.000 0.430 46 M N 5.322 124.963 119.600 0.069 0.000 2.364 46 M HA 0.509 4.990 4.480 0.002 0.000 0.334 46 M C -0.522 175.829 176.300 0.085 0.000 1.107 46 M CA -0.896 54.463 55.300 0.098 0.000 0.988 46 M CB 1.385 34.001 32.600 0.027 0.000 1.673 46 M HN 0.525 nan 8.290 nan 0.000 0.441 47 I N 0.761 121.408 120.570 0.128 0.000 2.646 47 I HA 0.802 4.973 4.170 0.002 0.000 0.299 47 I C -1.387 174.815 176.117 0.142 0.000 1.036 47 I CA -1.067 60.292 61.300 0.098 0.000 1.074 47 I CB 2.065 40.107 38.000 0.070 0.000 1.258 47 I HN 0.430 nan 8.210 nan 0.000 0.430 48 V N 4.718 124.694 119.914 0.103 0.000 2.487 48 V HA 0.910 5.031 4.120 0.002 0.000 0.298 48 V C 0.092 176.230 176.094 0.073 0.000 1.028 48 V CA 0.328 62.699 62.300 0.118 0.000 0.860 48 V CB 1.179 33.055 31.823 0.089 0.000 0.991 48 V HN 1.129 nan 8.190 nan 0.000 0.427 49 G N 4.195 113.036 108.800 0.068 0.000 3.247 49 G HA2 0.362 4.323 3.960 0.002 0.000 0.226 49 G HA3 0.362 4.323 3.960 0.002 0.000 0.226 49 G C 0.630 175.549 174.900 0.032 0.000 1.220 49 G CA -0.125 44.998 45.100 0.039 0.000 0.875 49 G HN 0.638 nan 8.290 nan 0.000 0.606 50 I N 0.424 121.005 120.570 0.017 0.000 2.208 50 I HA -0.063 4.108 4.170 0.002 0.000 0.245 50 I C 2.316 178.441 176.117 0.012 0.000 1.097 50 I CA 1.789 63.096 61.300 0.012 0.000 1.363 50 I CB 0.118 38.120 38.000 0.003 0.000 1.051 50 I HN 0.480 nan 8.210 nan 0.000 0.413 51 G N -0.652 108.152 108.800 0.007 0.000 3.233 51 G HA2 0.482 4.443 3.960 0.002 0.000 0.234 51 G HA3 0.482 4.443 3.960 0.002 0.000 0.234 51 G C 0.458 175.359 174.900 0.001 0.000 1.137 51 G CA 0.481 45.580 45.100 -0.001 0.000 0.763 51 G HN 0.641 nan 8.290 nan 0.000 0.549 52 G N -0.152 108.667 108.800 0.033 0.000 2.225 52 G HA2 0.355 4.316 3.960 0.002 0.000 0.203 52 G HA3 0.355 4.316 3.960 0.002 0.000 0.203 52 G C -0.638 174.344 174.900 0.138 0.000 1.335 52 G CA -0.313 44.837 45.100 0.084 0.000 1.183 52 G HN 0.983 nan 8.290 nan 0.000 0.488 53 F N 0.284 120.235 119.950 0.002 0.000 2.620 53 F HA 0.912 5.439 4.527 0.002 0.000 0.320 53 F C -0.215 175.587 175.800 0.002 0.000 1.069 53 F CA -1.203 56.799 58.000 0.003 0.000 0.953 53 F CB 1.594 40.597 39.000 0.005 0.000 1.322 53 F HN 0.909 nan 8.300 nan 0.000 0.479 54 I N -0.770 119.840 120.570 0.067 0.000 2.865 54 I HA 0.593 4.764 4.170 0.002 0.000 0.302 54 I C -1.509 174.728 176.117 0.199 0.000 1.140 54 I CA -1.280 60.008 61.300 -0.020 0.000 1.021 54 I CB 2.568 40.543 38.000 -0.041 0.000 1.233 54 I HN 0.613 nan 8.210 nan 0.000 0.427 55 K N 3.573 124.060 120.400 0.145 0.000 2.172 55 K HA 0.660 4.982 4.320 0.002 0.000 0.276 55 K C -0.567 176.063 176.600 0.052 0.000 1.013 55 K CA -0.699 55.671 56.287 0.139 0.000 0.913 55 K CB 2.146 34.733 32.500 0.145 0.000 1.055 55 K HN 0.597 nan 8.250 nan 0.000 0.461 56 V N -0.519 119.423 119.914 0.047 0.000 3.141 56 V HA 0.558 4.680 4.120 0.002 0.000 0.312 56 V C -0.815 175.243 176.094 -0.060 0.000 1.157 56 V CA -1.378 60.911 62.300 -0.018 0.000 1.041 56 V CB 1.892 33.721 31.823 0.010 0.000 1.071 56 V HN 0.678 nan 8.190 nan 0.000 0.441 57 R N 1.645 122.022 120.500 -0.205 0.000 2.229 57 R HA 0.453 4.794 4.340 0.002 0.000 0.328 57 R C -0.595 175.661 176.300 -0.074 0.000 1.009 57 R CA -0.365 55.526 56.100 -0.348 0.000 0.864 57 R CB 1.538 31.254 30.300 -0.974 0.000 1.085 57 R HN 0.880 nan 8.270 nan 0.000 0.453 58 Q N 3.565 123.389 119.800 0.039 0.000 2.331 58 Q HA 0.189 4.530 4.340 0.002 0.000 0.257 58 Q C -1.424 174.559 176.000 -0.029 0.000 0.957 58 Q CA -0.446 55.389 55.803 0.053 0.000 0.923 58 Q CB 0.674 29.458 28.738 0.076 0.000 1.212 58 Q HN 0.498 nan 8.270 nan 0.000 0.443 59 Y N 2.454 122.821 120.300 0.112 0.000 2.331 59 Y HA 0.317 4.868 4.550 0.002 0.000 0.338 59 Y C -0.174 175.769 175.900 0.070 0.000 0.992 59 Y CA -0.738 57.425 58.100 0.106 0.000 1.121 59 Y CB 1.420 39.926 38.460 0.077 0.000 1.184 59 Y HN 0.581 nan 8.280 nan 0.000 0.469 60 D N 1.767 122.284 120.400 0.196 0.000 2.268 60 D HA 0.189 4.831 4.640 0.002 0.000 0.249 60 D C -0.236 176.132 176.300 0.113 0.000 1.008 60 D CA -0.438 53.636 54.000 0.123 0.000 0.939 60 D CB 1.489 42.337 40.800 0.080 0.000 1.170 60 D HN 0.590 nan 8.370 nan 0.000 0.468 61 Q N -0.064 119.784 119.800 0.079 0.000 2.468 61 Q HA -0.163 4.178 4.340 0.002 0.000 0.289 61 Q C -0.701 175.335 176.000 0.060 0.000 1.299 61 Q CA 0.267 56.106 55.803 0.061 0.000 0.838 61 Q CB -0.551 28.220 28.738 0.054 0.000 1.195 61 Q HN 0.359 nan 8.270 nan 0.000 0.456 62 I N 1.287 121.894 120.570 0.061 0.000 2.395 62 I HA 0.224 4.395 4.170 0.002 0.000 0.289 62 I C 0.965 177.097 176.117 0.025 0.000 1.023 62 I CA -0.277 61.047 61.300 0.039 0.000 1.350 62 I CB 0.805 38.824 38.000 0.033 0.000 1.409 62 I HN 0.167 nan 8.210 nan 0.000 0.507 63 I N 7.254 127.833 120.570 0.015 0.000 2.471 63 I HA 0.271 4.442 4.170 0.002 0.000 0.286 63 I C 0.155 176.275 176.117 0.006 0.000 1.079 63 I CA 0.235 61.542 61.300 0.012 0.000 1.398 63 I CB 0.693 38.698 38.000 0.009 0.000 1.403 63 I HN 0.463 nan 8.210 nan 0.000 0.530 64 I N 6.187 126.765 120.570 0.012 0.000 2.692 64 I HA 0.331 4.502 4.170 0.002 0.000 0.293 64 I C -1.094 175.036 176.117 0.021 0.000 1.200 64 I CA -0.406 60.900 61.300 0.011 0.000 1.036 64 I CB 2.222 40.228 38.000 0.010 0.000 1.258 64 I HN 0.651 nan 8.210 nan 0.000 0.421 65 E N 7.650 127.862 120.200 0.020 0.000 2.183 65 E HA 0.554 4.905 4.350 0.002 0.000 0.271 65 E C -1.671 174.953 176.600 0.040 0.000 0.919 65 E CA -0.717 55.703 56.400 0.034 0.000 0.781 65 E CB 1.756 31.470 29.700 0.023 0.000 1.140 65 E HN 0.594 nan 8.360 nan 0.000 0.402 66 I N 3.702 124.312 120.570 0.066 0.000 2.439 66 I HA 0.327 4.499 4.170 0.002 0.000 0.283 66 I C 0.225 176.405 176.117 0.104 0.000 1.023 66 I CA -0.371 60.966 61.300 0.061 0.000 1.100 66 I CB 1.753 39.776 38.000 0.039 0.000 1.238 66 I HN 0.807 nan 8.210 nan 0.000 0.445 67 A N 4.704 127.573 122.820 0.083 0.000 2.822 67 A HA -0.084 4.238 4.320 0.002 0.000 0.287 67 A C 1.505 179.185 177.584 0.160 0.000 1.479 67 A CA 1.053 53.154 52.037 0.107 0.000 0.779 67 A CB -1.881 17.180 19.000 0.101 0.000 1.022 67 A HN 1.905 nan 8.150 nan 0.000 0.532 68 G N -2.802 106.054 108.800 0.093 0.000 2.179 68 G HA2 -0.237 3.724 3.960 0.002 0.000 0.260 68 G HA3 -0.237 3.724 3.960 0.002 0.000 0.260 68 G C -0.087 174.783 174.900 -0.050 0.000 0.977 68 G CA 1.022 46.133 45.100 0.018 0.000 0.641 68 G HN 1.710 nan 8.290 nan 0.000 0.533 69 H N 0.693 119.765 119.070 0.004 0.000 2.467 69 H HA 0.596 5.154 4.556 0.002 0.000 0.326 69 H C 0.413 175.743 175.328 0.004 0.000 1.094 69 H CA -0.236 55.814 56.048 0.005 0.000 1.253 69 H CB 1.013 30.778 29.762 0.006 0.000 1.439 69 H HN 0.232 nan 8.280 nan 0.000 0.479 70 K N 1.875 122.329 120.400 0.089 0.000 2.249 70 K HA 0.667 4.988 4.320 0.002 0.000 0.280 70 K C -0.555 176.084 176.600 0.065 0.000 1.033 70 K CA -0.501 55.820 56.287 0.058 0.000 0.946 70 K CB 1.219 33.735 32.500 0.027 0.000 1.005 70 K HN 0.651 nan 8.250 nan 0.000 0.469 71 A N 3.149 125.998 122.820 0.048 0.000 2.515 71 A HA 0.762 5.083 4.320 0.002 0.000 0.296 71 A C -1.167 176.435 177.584 0.030 0.000 1.094 71 A CA -0.842 51.219 52.037 0.039 0.000 0.718 71 A CB 1.009 20.032 19.000 0.037 0.000 1.307 71 A HN 0.673 nan 8.150 nan 0.000 0.408 72 I N 0.974 121.561 120.570 0.029 0.000 2.534 72 I HA 0.655 4.826 4.170 0.002 0.000 0.286 72 I C 0.354 176.490 176.117 0.032 0.000 1.094 72 I CA -0.175 61.143 61.300 0.029 0.000 1.055 72 I CB 2.017 40.033 38.000 0.027 0.000 1.225 72 I HN 1.031 nan 8.210 nan 0.000 0.435 73 G N 3.226 112.049 108.800 0.037 0.000 2.428 73 G HA2 0.336 4.297 3.960 0.002 0.000 0.305 73 G HA3 0.336 4.297 3.960 0.002 0.000 0.305 73 G C -1.326 173.607 174.900 0.055 0.000 1.260 73 G CA -0.478 44.647 45.100 0.041 0.000 0.853 73 G HN 0.288 nan 8.290 nan 0.000 0.480 74 T N 0.461 115.049 114.554 0.056 0.000 2.832 74 T HA 0.527 4.878 4.350 0.002 0.000 0.296 74 T C -0.241 174.504 174.700 0.075 0.000 0.968 74 T CA 0.011 62.156 62.100 0.075 0.000 1.107 74 T CB 1.253 70.159 68.868 0.065 0.000 0.916 74 T HN 0.552 nan 8.240 nan 0.000 0.517 75 V N 5.326 125.304 119.914 0.106 0.000 2.487 75 V HA 0.426 4.547 4.120 0.002 0.000 0.298 75 V C -0.182 175.996 176.094 0.141 0.000 1.028 75 V CA -0.906 61.451 62.300 0.094 0.000 0.860 75 V CB 1.605 33.464 31.823 0.061 0.000 0.991 75 V HN 0.722 nan 8.190 nan 0.000 0.427 76 L N 5.072 126.353 121.223 0.096 0.000 2.307 76 L HA 0.673 5.014 4.340 0.002 0.000 0.282 76 L C -0.594 176.315 176.870 0.065 0.000 1.051 76 L CA -0.710 54.183 54.840 0.089 0.000 0.804 76 L CB 1.701 43.793 42.059 0.056 0.000 1.197 76 L HN 0.335 nan 8.230 nan 0.000 0.431 77 V N 2.165 122.116 119.914 0.061 0.000 2.487 77 V HA 0.934 5.055 4.120 0.002 0.000 0.298 77 V C 0.338 176.406 176.094 -0.044 0.000 1.028 77 V CA -0.214 62.092 62.300 0.011 0.000 0.860 77 V CB 1.347 33.190 31.823 0.033 0.000 0.991 77 V HN 1.024 nan 8.190 nan 0.000 0.427 78 G N 5.254 114.028 108.800 -0.043 0.000 2.321 78 G HA2 0.419 4.380 3.960 0.002 0.000 0.296 78 G HA3 0.419 4.380 3.960 0.002 0.000 0.296 78 G C -3.169 171.707 174.900 -0.041 0.000 1.287 78 G CA -0.493 44.575 45.100 -0.054 0.000 0.846 78 G HN 0.390 nan 8.290 nan 0.000 0.508 79 P HA 0.206 nan 4.420 nan 0.000 0.220 79 P C 0.241 177.520 177.300 -0.035 0.000 1.806 79 P CA 0.221 63.297 63.100 -0.040 0.000 0.976 79 P CB -0.042 31.630 31.700 -0.047 0.000 1.952 80 T N 2.244 116.782 114.554 -0.026 0.000 2.907 80 T HA 0.210 4.561 4.350 0.002 0.000 0.298 80 T C -1.086 173.601 174.700 -0.021 0.000 1.017 80 T CA -1.726 60.362 62.100 -0.020 0.000 1.118 80 T CB 0.522 69.382 68.868 -0.013 0.000 0.948 80 T HN 0.075 nan 8.240 nan 0.000 0.531 81 P HA 0.102 nan 4.420 nan 0.000 0.223 81 P C 0.220 177.511 177.300 -0.015 0.000 1.151 81 P CA 0.470 63.559 63.100 -0.018 0.000 0.787 81 P CB 0.197 31.887 31.700 -0.018 0.000 0.788 82 V N -0.513 119.393 119.914 -0.013 0.000 3.087 82 V HA 0.381 4.502 4.120 0.002 0.000 0.306 82 V C -1.417 174.671 176.094 -0.009 0.000 1.187 82 V CA -1.140 61.154 62.300 -0.010 0.000 0.999 82 V CB 2.232 34.050 31.823 -0.008 0.000 1.049 82 V HN -0.218 nan 8.190 nan 0.000 0.431 83 N N 4.922 123.617 118.700 -0.009 0.000 2.475 83 N HA 0.427 5.168 4.740 0.002 0.000 0.267 83 N C -0.416 175.092 175.510 -0.005 0.000 1.169 83 N CA 0.293 53.339 53.050 -0.008 0.000 0.947 83 N CB 0.690 39.172 38.487 -0.009 0.000 1.061 83 N HN 0.773 nan 8.380 nan 0.000 0.466 84 I N -0.982 119.586 120.570 -0.002 0.000 2.533 84 I HA 0.491 4.662 4.170 0.002 0.000 0.290 84 I C -0.843 175.275 176.117 0.002 0.000 1.056 84 I CA -0.977 60.322 61.300 -0.001 0.000 1.057 84 I CB 1.795 39.795 38.000 -0.000 0.000 1.240 84 I HN 0.055 nan 8.210 nan 0.000 0.423 85 I N 5.356 125.926 120.570 0.000 0.000 2.297 85 I HA 0.466 4.637 4.170 0.002 0.000 0.291 85 I C 0.925 177.042 176.117 0.000 0.000 1.033 85 I CA 0.075 61.376 61.300 0.001 0.000 1.253 85 I CB 0.541 38.541 38.000 -0.001 0.000 1.396 85 I HN 0.887 nan 8.210 nan 0.000 0.476 86 G N 5.624 114.427 108.800 0.004 0.000 2.557 86 G HA2 0.379 4.340 3.960 0.002 0.000 0.302 86 G HA3 0.379 4.340 3.960 0.002 0.000 0.302 86 G C 0.866 175.768 174.900 0.003 0.000 1.311 86 G CA -0.540 44.562 45.100 0.004 0.000 1.030 86 G HN 0.566 nan 8.290 nan 0.000 0.509 87 R N -0.433 120.069 120.500 0.004 0.000 2.159 87 R HA -0.152 4.189 4.340 0.002 0.000 0.237 87 R C 2.382 178.684 176.300 0.004 0.000 1.131 87 R CA 1.645 57.746 56.100 0.002 0.000 0.982 87 R CB -0.378 29.924 30.300 0.004 0.000 0.868 87 R HN 0.807 nan 8.270 nan 0.000 0.453 88 N N 0.581 119.286 118.700 0.009 0.000 2.149 88 N HA -0.193 4.549 4.740 0.002 0.000 0.188 88 N C 1.563 177.079 175.510 0.011 0.000 1.019 88 N CA 1.275 54.332 53.050 0.012 0.000 0.857 88 N CB -0.218 38.281 38.487 0.019 0.000 0.997 88 N HN 0.196 nan 8.380 nan 0.000 0.426 89 L N -0.406 120.822 121.223 0.009 0.000 2.357 89 L HA 0.192 4.533 4.340 0.002 0.000 0.211 89 L C 2.172 179.038 176.870 -0.006 0.000 1.075 89 L CA 0.026 54.870 54.840 0.007 0.000 0.830 89 L CB -0.219 41.846 42.059 0.010 0.000 0.996 89 L HN 0.180 nan 8.230 nan 0.000 0.467 90 L N 0.265 121.481 121.223 -0.012 0.000 2.079 90 L HA -0.214 4.128 4.340 0.002 0.000 0.210 90 L C 2.826 179.678 176.870 -0.029 0.000 1.081 90 L CA 2.045 56.869 54.840 -0.026 0.000 0.752 90 L CB -1.100 40.946 42.059 -0.021 0.000 0.896 90 L HN 0.453 nan 8.230 nan 0.000 0.433 91 T N -3.496 111.049 114.554 -0.015 0.000 2.867 91 T HA -0.219 4.132 4.350 0.002 0.000 0.268 91 T C 1.763 176.456 174.700 -0.011 0.000 1.057 91 T CA 0.948 63.041 62.100 -0.012 0.000 1.136 91 T CB -0.288 68.578 68.868 -0.003 0.000 0.874 91 T HN 0.383 nan 8.240 nan 0.000 0.466 92 Q N 0.898 120.695 119.800 -0.005 0.000 2.224 92 Q HA 0.066 4.407 4.340 0.002 0.000 0.203 92 Q C 2.342 178.344 176.000 0.003 0.000 0.970 92 Q CA 1.353 57.160 55.803 0.006 0.000 0.865 92 Q CB -0.415 28.333 28.738 0.017 0.000 0.922 92 Q HN 0.859 nan 8.270 nan 0.000 0.445 93 I N -4.200 116.348 120.570 -0.037 0.000 3.793 93 I HA 0.343 4.514 4.170 0.002 0.000 0.315 93 I C 0.832 176.855 176.117 -0.158 0.000 1.275 93 I CA 0.587 61.818 61.300 -0.114 0.000 1.214 93 I CB 0.138 38.014 38.000 -0.206 0.000 1.018 93 I HN 0.133 nan 8.210 nan 0.000 0.439 94 G N 1.665 110.419 108.800 -0.076 0.000 2.137 94 G HA2 -0.185 3.776 3.960 0.002 0.000 0.237 94 G HA3 -0.185 3.776 3.960 0.002 0.000 0.237 94 G C 0.315 175.176 174.900 -0.064 0.000 1.002 94 G CA -0.036 45.032 45.100 -0.053 0.000 0.702 94 G HN 0.930 nan 8.290 nan 0.000 0.515 95 A N 0.206 122.982 122.820 -0.072 0.000 2.401 95 A HA 0.824 5.145 4.320 0.002 0.000 0.259 95 A C 0.796 178.362 177.584 -0.030 0.000 1.103 95 A CA 1.091 53.092 52.037 -0.059 0.000 0.789 95 A CB 0.513 19.476 19.000 -0.062 0.000 1.035 95 A HN 1.833 nan 8.150 nan 0.000 0.491 96 T N -0.205 114.337 114.554 -0.020 0.000 2.906 96 T HA 0.610 4.961 4.350 0.002 0.000 0.295 96 T C -0.758 173.948 174.700 0.009 0.000 1.075 96 T CA -0.761 61.335 62.100 -0.006 0.000 1.005 96 T CB 1.066 69.928 68.868 -0.010 0.000 1.136 96 T HN 0.528 nan 8.240 nan 0.000 0.498 97 L N 2.150 123.390 121.223 0.029 0.000 2.307 97 L HA 0.576 4.917 4.340 0.002 0.000 0.282 97 L C -0.577 176.344 176.870 0.085 0.000 1.051 97 L CA -0.399 54.483 54.840 0.071 0.000 0.804 97 L CB 0.815 42.934 42.059 0.101 0.000 1.197 97 L HN 0.742 nan 8.230 nan 0.000 0.431 98 N N 4.999 123.766 118.700 0.113 0.000 2.249 98 N HA 0.634 5.375 4.740 0.002 0.000 0.296 98 N C -1.323 174.300 175.510 0.189 0.000 1.051 98 N CA -0.193 52.890 53.050 0.055 0.000 0.815 98 N CB 2.380 40.875 38.487 0.013 0.000 1.487 98 N HN 0.470 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.940 119.950 -0.016 0.000 2.286 99 F HA 0.000 4.530 4.527 0.004 0.000 0.279 99 F CA 0.000 57.991 58.000 -0.016 0.000 1.383 99 F CB 0.000 38.985 39.000 -0.026 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574