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 3ggv_1_G DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL 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 0.009 0.000 1.155 1 P CA 0.000 63.112 63.100 0.021 0.000 0.800 1 P CB 0.000 31.716 31.700 0.027 0.000 0.726 2 Q N 0.634 120.445 119.800 0.018 0.000 2.462 2 Q HA 0.522 4.862 4.340 0.000 0.000 0.247 2 Q C -0.799 175.215 176.000 0.024 0.000 1.044 2 Q CA -0.462 55.352 55.803 0.018 0.000 0.803 2 Q CB 0.291 29.044 28.738 0.026 0.000 1.190 2 Q HN 0.297 nan 8.270 nan 0.000 0.507 3 I N 4.076 124.654 120.570 0.013 0.000 2.281 3 I HA 0.060 4.230 4.170 0.000 0.000 0.293 3 I C 0.988 177.113 176.117 0.013 0.000 1.085 3 I CA -0.047 61.263 61.300 0.016 0.000 1.257 3 I CB 0.942 38.944 38.000 0.004 0.000 1.430 3 I HN 0.558 nan 8.210 nan 0.000 0.489 4 T N 3.633 118.208 114.554 0.036 0.000 2.667 4 T HA 0.246 4.596 4.350 0.000 0.000 0.305 4 T C 0.626 175.306 174.700 -0.032 0.000 1.022 4 T CA -0.249 61.860 62.100 0.015 0.000 0.995 4 T CB 0.819 69.763 68.868 0.126 0.000 1.026 4 T HN 0.458 nan 8.240 nan 0.000 0.527 5 L N -0.765 120.359 121.223 -0.164 0.000 3.122 5 L HA 0.337 4.677 4.340 0.000 0.000 0.274 5 L C 1.209 177.972 176.870 -0.180 0.000 1.222 5 L CA -0.531 54.207 54.840 -0.170 0.000 1.028 5 L CB -0.100 41.832 42.059 -0.211 0.000 1.386 5 L HN 0.752 nan 8.230 nan 0.000 0.578 6 W N 0.986 122.281 121.300 -0.008 0.000 2.392 6 W HA -0.086 4.574 4.660 0.000 0.000 0.279 6 W C 0.964 177.478 176.519 -0.009 0.000 1.225 6 W CA 0.429 57.769 57.345 -0.009 0.000 1.233 6 W CB 0.135 29.591 29.460 -0.006 0.000 1.122 6 W HN 0.216 nan 8.180 nan 0.000 0.561 7 Q N -1.000 118.913 119.800 0.188 0.000 2.458 7 Q HA 0.349 4.689 4.340 0.000 0.000 0.282 7 Q C -0.319 175.710 176.000 0.049 0.000 1.106 7 Q CA -1.115 54.750 55.803 0.105 0.000 0.814 7 Q CB 1.167 29.962 28.738 0.096 0.000 1.425 7 Q HN -0.141 nan 8.270 nan 0.000 0.437 8 R N 2.181 122.699 120.500 0.030 0.000 2.504 8 R HA -0.036 4.304 4.340 0.000 0.000 0.302 8 R C -1.921 174.387 176.300 0.013 0.000 0.893 8 R CA -0.296 55.811 56.100 0.012 0.000 1.138 8 R CB -0.430 29.876 30.300 0.009 0.000 0.880 8 R HN 0.361 nan 8.270 nan 0.000 0.415 9 P HA 0.056 nan 4.420 nan 0.000 0.237 9 P C -0.506 176.796 177.300 0.002 0.000 1.788 9 P CA 0.168 63.270 63.100 0.002 0.000 1.061 9 P CB 0.111 31.806 31.700 -0.010 0.000 1.967 10 L N 1.819 123.047 121.223 0.008 0.000 2.375 10 L HA 0.575 4.915 4.340 0.000 0.000 0.271 10 L C 0.512 177.386 176.870 0.008 0.000 1.107 10 L CA -0.476 54.367 54.840 0.006 0.000 0.806 10 L CB 1.536 43.599 42.059 0.008 0.000 1.146 10 L HN 0.022 nan 8.230 nan 0.000 0.447 11 V N 0.889 120.807 119.914 0.006 0.000 3.023 11 V HA 0.324 4.444 4.120 0.000 0.000 0.294 11 V C -0.373 175.725 176.094 0.007 0.000 1.324 11 V CA -0.524 61.781 62.300 0.008 0.000 0.979 11 V CB 2.844 34.671 31.823 0.006 0.000 1.093 11 V HN 0.889 nan 8.190 nan 0.000 0.434 12 T N 4.405 118.965 114.554 0.010 0.000 2.904 12 T HA 0.791 5.141 4.350 0.000 0.000 0.290 12 T C -0.092 174.614 174.700 0.011 0.000 1.018 12 T CA -0.128 61.977 62.100 0.008 0.000 1.075 12 T CB 1.244 70.117 68.868 0.008 0.000 0.986 12 T HN 1.014 nan 8.240 nan 0.000 0.523 13 I N -2.031 118.543 120.570 0.008 0.000 3.457 13 I HA 0.820 4.990 4.170 0.000 0.000 0.307 13 I C -0.890 175.230 176.117 0.005 0.000 1.138 13 I CA -1.693 59.612 61.300 0.009 0.000 0.974 13 I CB 2.354 40.358 38.000 0.006 0.000 1.324 13 I HN 0.638 nan 8.210 nan 0.000 0.485 14 K N 1.843 122.246 120.400 0.005 0.000 2.565 14 K HA 0.683 5.003 4.320 0.000 0.000 0.249 14 K C -2.005 174.591 176.600 -0.006 0.000 0.958 14 K CA -0.484 55.802 56.287 -0.001 0.000 0.806 14 K CB 1.777 34.279 32.500 0.002 0.000 1.194 14 K HN 0.681 nan 8.250 nan 0.000 0.434 15 I N 2.707 123.267 120.570 -0.016 0.000 2.521 15 I HA 0.339 4.509 4.170 0.000 0.000 0.277 15 I C 0.338 176.434 176.117 -0.035 0.000 1.054 15 I CA -0.654 60.630 61.300 -0.027 0.000 1.117 15 I CB 1.854 39.831 38.000 -0.037 0.000 1.217 15 I HN 0.764 nan 8.210 nan 0.000 0.469 16 G N 3.830 112.612 108.800 -0.030 0.000 2.370 16 G HA2 0.104 4.064 3.960 0.000 0.000 0.295 16 G HA3 0.104 4.064 3.960 0.000 0.000 0.295 16 G C 1.052 175.938 174.900 -0.023 0.000 1.045 16 G CA 0.421 45.503 45.100 -0.030 0.000 1.199 16 G HN 1.693 nan 8.290 nan 0.000 0.513 17 G N -0.907 107.884 108.800 -0.016 0.000 2.382 17 G HA2 -0.346 3.614 3.960 0.000 0.000 0.259 17 G HA3 -0.346 3.614 3.960 0.000 0.000 0.259 17 G C 0.601 175.493 174.900 -0.012 0.000 1.009 17 G CA 1.288 46.381 45.100 -0.012 0.000 0.625 17 G HN 1.279 nan 8.290 nan 0.000 0.541 18 Q N 0.300 120.090 119.800 -0.017 0.000 2.286 18 Q HA 0.545 4.885 4.340 0.000 0.000 0.257 18 Q C 0.364 176.357 176.000 -0.012 0.000 0.941 18 Q CA -0.246 55.547 55.803 -0.016 0.000 0.912 18 Q CB 1.154 29.879 28.738 -0.023 0.000 1.192 18 Q HN 0.424 nan 8.270 nan 0.000 0.410 19 L N 3.356 124.574 121.223 -0.009 0.000 2.290 19 L HA 0.352 4.692 4.340 0.000 0.000 0.284 19 L C 0.272 177.138 176.870 -0.007 0.000 1.078 19 L CA 0.042 54.879 54.840 -0.005 0.000 0.815 19 L CB 0.371 42.429 42.059 -0.002 0.000 1.162 19 L HN 0.428 nan 8.230 nan 0.000 0.435 20 K N 2.571 122.968 120.400 -0.006 0.000 2.400 20 K HA 0.424 4.744 4.320 0.000 0.000 0.246 20 K C -1.002 175.596 176.600 -0.003 0.000 0.995 20 K CA -0.863 55.419 56.287 -0.007 0.000 0.840 20 K CB 2.851 35.345 32.500 -0.011 0.000 1.293 20 K HN 0.471 nan 8.250 nan 0.000 0.445 21 E N 0.804 121.002 120.200 -0.003 0.000 2.175 21 E HA 0.522 4.872 4.350 0.000 0.000 0.278 21 E C -1.587 175.012 176.600 -0.002 0.000 0.969 21 E CA -0.536 55.863 56.400 -0.001 0.000 0.796 21 E CB 1.489 31.189 29.700 -0.000 0.000 1.104 21 E HN 0.634 nan 8.360 nan 0.000 0.395 22 A N 3.930 126.749 122.820 -0.001 0.000 2.539 22 A HA 0.542 4.862 4.320 0.000 0.000 0.296 22 A C -1.793 175.790 177.584 -0.002 0.000 1.073 22 A CA -0.751 51.285 52.037 -0.002 0.000 0.700 22 A CB 1.351 20.350 19.000 -0.002 0.000 1.296 22 A HN 0.563 nan 8.150 nan 0.000 0.405 23 L N 1.482 122.702 121.223 -0.004 0.000 2.295 23 L HA 0.655 4.995 4.340 0.000 0.000 0.285 23 L C -1.233 175.631 176.870 -0.009 0.000 1.035 23 L CA -0.557 54.280 54.840 -0.006 0.000 0.806 23 L CB 1.109 43.163 42.059 -0.008 0.000 1.214 23 L HN 0.566 nan 8.230 nan 0.000 0.426 24 L N 4.566 125.782 121.223 -0.011 0.000 2.331 24 L HA 0.376 4.716 4.340 0.000 0.000 0.278 24 L C -0.349 176.511 176.870 -0.016 0.000 1.106 24 L CA 0.297 55.128 54.840 -0.014 0.000 0.824 24 L CB 0.661 42.709 42.059 -0.018 0.000 1.142 24 L HN 0.596 nan 8.230 nan 0.000 0.443 25 D N 0.493 120.885 120.400 -0.015 0.000 2.472 25 D HA 0.106 4.746 4.640 0.000 0.000 0.248 25 D C 1.129 177.421 176.300 -0.014 0.000 1.271 25 D CA 0.075 54.066 54.000 -0.016 0.000 0.888 25 D CB 0.845 41.637 40.800 -0.015 0.000 1.337 25 D HN 0.634 nan 8.370 nan 0.000 0.526 26 T N -1.114 113.432 114.554 -0.014 0.000 2.822 26 T HA -0.107 4.243 4.350 0.000 0.000 0.270 26 T C 1.946 176.641 174.700 -0.010 0.000 1.064 26 T CA 1.183 63.278 62.100 -0.009 0.000 1.131 26 T CB -0.216 68.648 68.868 -0.006 0.000 0.858 26 T HN 0.291 nan 8.240 nan 0.000 0.483 27 G N 1.155 109.947 108.800 -0.015 0.000 2.598 27 G HA2 0.375 4.335 3.960 0.000 0.000 0.215 27 G HA3 0.375 4.335 3.960 0.000 0.000 0.215 27 G C 0.528 175.418 174.900 -0.017 0.000 1.131 27 G CA 0.175 45.265 45.100 -0.017 0.000 0.785 27 G HN 0.900 nan 8.290 nan 0.000 0.539 28 A N 0.360 123.171 122.820 -0.014 0.000 2.260 28 A HA 0.535 4.855 4.320 0.000 0.000 0.314 28 A C 0.685 178.266 177.584 -0.005 0.000 1.257 28 A CA -0.433 51.597 52.037 -0.012 0.000 0.871 28 A CB 0.844 19.838 19.000 -0.012 0.000 1.166 28 A HN 0.030 nan 8.150 nan 0.000 0.522 29 D N 1.002 121.400 120.400 -0.003 0.000 2.092 29 D HA -0.083 4.557 4.640 0.000 0.000 0.193 29 D C 0.241 176.546 176.300 0.008 0.000 0.994 29 D CA 1.733 55.735 54.000 0.003 0.000 0.828 29 D CB 0.161 40.965 40.800 0.006 0.000 0.963 29 D HN 0.659 nan 8.370 nan 0.000 0.450 30 D N -0.888 119.517 120.400 0.009 0.000 2.440 30 D HA 0.289 4.929 4.640 0.000 0.000 0.258 30 D C -0.377 175.932 176.300 0.014 0.000 1.092 30 D CA -0.214 53.796 54.000 0.016 0.000 1.016 30 D CB 1.062 41.875 40.800 0.022 0.000 1.141 30 D HN -0.223 nan 8.370 nan 0.000 0.552 31 T N 0.501 115.068 114.554 0.021 0.000 2.809 31 T HA 0.370 4.720 4.350 0.000 0.000 0.296 31 T C -0.605 174.109 174.700 0.024 0.000 1.015 31 T CA -0.492 61.619 62.100 0.019 0.000 0.954 31 T CB 1.001 69.881 68.868 0.020 0.000 0.950 31 T HN 0.103 nan 8.240 nan 0.000 0.450 32 V N 6.478 126.401 119.914 0.015 0.000 2.483 32 V HA 0.699 4.819 4.120 0.000 0.000 0.295 32 V C -1.055 175.045 176.094 0.009 0.000 1.035 32 V CA -0.738 61.572 62.300 0.016 0.000 0.896 32 V CB 1.113 32.942 31.823 0.009 0.000 0.986 32 V HN 0.751 nan 8.190 nan 0.000 0.447 33 L N 4.932 126.161 121.223 0.011 0.000 2.362 33 L HA 0.597 4.937 4.340 0.000 0.000 0.271 33 L C 0.139 177.005 176.870 -0.006 0.000 1.002 33 L CA -0.776 54.064 54.840 0.000 0.000 0.818 33 L CB 2.173 44.230 42.059 -0.003 0.000 1.298 33 L HN 0.613 nan 8.230 nan 0.000 0.420 34 E N 1.039 121.233 120.200 -0.011 0.000 2.437 34 E HA -0.059 4.291 4.350 0.000 0.000 0.263 34 E C -0.320 176.268 176.600 -0.021 0.000 1.030 34 E CA -0.078 56.313 56.400 -0.015 0.000 0.934 34 E CB 0.552 30.243 29.700 -0.014 0.000 0.943 34 E HN 0.324 nan 8.360 nan 0.000 0.444 35 E N 2.869 123.055 120.200 -0.023 0.000 3.056 35 E HA -0.130 4.220 4.350 0.000 0.000 0.264 35 E C -0.595 175.983 176.600 -0.036 0.000 0.899 35 E CA 1.150 57.532 56.400 -0.030 0.000 0.966 35 E CB -0.016 29.667 29.700 -0.029 0.000 0.913 35 E HN 0.426 nan 8.360 nan 0.000 0.522 36 M N 0.876 120.447 119.600 -0.049 0.000 2.833 36 M HA 0.448 4.928 4.480 0.000 0.000 0.270 36 M C -1.290 174.954 176.300 -0.093 0.000 1.209 36 M CA -0.904 54.356 55.300 -0.067 0.000 0.826 36 M CB 1.578 34.132 32.600 -0.077 0.000 1.657 36 M HN 0.266 nan 8.290 nan 0.000 0.492 37 S N 1.174 116.812 115.700 -0.104 0.000 2.454 37 S HA 0.862 5.332 4.470 0.000 0.000 0.306 37 S C -0.998 173.472 174.600 -0.217 0.000 1.100 37 S CA -0.724 57.406 58.200 -0.117 0.000 1.087 37 S CB 1.412 64.586 63.200 -0.043 0.000 1.019 37 S HN 0.693 nan 8.310 nan 0.000 0.480 38 L N 2.974 123.957 121.223 -0.399 0.000 2.386 38 L HA 0.554 4.894 4.340 0.000 0.000 0.271 38 L C -2.325 174.403 176.870 -0.238 0.000 0.993 38 L CA -2.376 52.167 54.840 -0.494 0.000 0.819 38 L CB 2.335 43.812 42.059 -0.970 0.000 1.294 38 L HN 0.522 nan 8.230 nan 0.000 0.414 39 P HA 0.257 nan 4.420 nan 0.000 0.264 39 P C -0.002 177.362 177.300 0.107 0.000 1.193 39 P CA 0.411 63.525 63.100 0.023 0.000 0.763 39 P CB 0.696 32.400 31.700 0.005 0.000 0.810 40 G N 2.261 111.168 108.800 0.177 0.000 2.459 40 G HA2 0.048 4.008 3.960 0.000 0.000 0.685 40 G HA3 0.048 4.008 3.960 0.000 0.000 0.685 40 G C -0.819 174.267 174.900 0.310 0.000 1.303 40 G CA -0.929 44.303 45.100 0.220 0.000 0.907 40 G HN 0.842 nan 8.290 nan 0.000 0.632 41 R N -0.395 120.211 120.500 0.177 0.000 2.528 41 R HA 0.814 5.154 4.340 0.000 0.000 0.271 41 R C 0.204 176.535 176.300 0.052 0.000 1.056 41 R CA -0.512 55.621 56.100 0.056 0.000 1.117 41 R CB 1.152 31.401 30.300 -0.085 0.000 1.085 41 R HN 1.159 nan 8.270 nan 0.000 0.530 42 W N -0.250 120.960 121.300 -0.150 0.000 3.107 42 W HA 0.510 5.170 4.660 0.000 0.000 0.331 42 W C -1.580 174.809 176.519 -0.216 0.000 1.204 42 W CA -1.265 55.876 57.345 -0.340 0.000 1.184 42 W CB 0.973 29.929 29.460 -0.840 0.000 1.421 42 W HN 0.456 nan 8.180 nan 0.000 0.544 43 K N 2.999 123.479 120.400 0.133 0.000 2.164 43 K HA 0.404 4.724 4.320 0.000 0.000 0.258 43 K C -2.335 174.440 176.600 0.291 0.000 0.951 43 K CA -1.738 54.600 56.287 0.085 0.000 0.844 43 K CB 1.973 34.486 32.500 0.021 0.000 1.099 43 K HN 0.064 nan 8.250 nan 0.000 0.435 44 P HA 0.080 nan 4.420 nan 0.000 0.271 44 P C -1.090 176.280 177.300 0.116 0.000 1.220 44 P CA 0.011 63.253 63.100 0.238 0.000 0.768 44 P CB 0.798 32.605 31.700 0.178 0.000 0.848 45 K N 2.825 123.280 120.400 0.090 0.000 2.527 45 K HA 0.499 4.819 4.320 0.000 0.000 0.260 45 K C -0.961 175.679 176.600 0.067 0.000 0.937 45 K CA -0.833 55.493 56.287 0.066 0.000 0.826 45 K CB 1.645 34.181 32.500 0.060 0.000 1.359 45 K HN 0.335 nan 8.250 nan 0.000 0.434 46 M N 4.928 124.575 119.600 0.077 0.000 2.205 46 M HA 0.420 4.901 4.480 0.000 0.000 0.344 46 M C -0.262 176.148 176.300 0.182 0.000 1.085 46 M CA -0.711 54.666 55.300 0.127 0.000 1.001 46 M CB 0.708 33.360 32.600 0.087 0.000 1.626 46 M HN 0.511 nan 8.290 nan 0.000 0.442 47 I N -0.128 120.560 120.570 0.196 0.000 2.474 47 I HA 0.845 5.015 4.170 0.000 0.000 0.294 47 I C 0.558 176.714 176.117 0.065 0.000 1.005 47 I CA -0.840 60.542 61.300 0.137 0.000 1.113 47 I CB 1.704 39.732 38.000 0.047 0.000 1.289 47 I HN 0.624 nan 8.210 nan 0.000 0.436 48 G N 3.021 111.749 108.800 -0.121 0.000 2.494 48 G HA2 0.746 4.706 3.960 0.000 0.000 0.270 48 G HA3 0.746 4.706 3.960 0.000 0.000 0.270 48 G C -0.073 174.587 174.900 -0.399 0.000 1.423 48 G CA -0.200 44.497 45.100 -0.672 0.000 1.055 48 G HN 1.293 nan 8.290 nan 0.000 0.536 49 G N -2.293 106.267 108.800 -0.400 0.000 2.343 49 G HA2 0.266 4.226 3.960 0.000 0.000 0.289 49 G HA3 0.266 4.226 3.960 0.000 0.000 0.289 49 G C 0.191 174.966 174.900 -0.208 0.000 1.295 49 G CA 0.090 45.053 45.100 -0.229 0.000 0.869 49 G HN 0.743 nan 8.290 nan 0.000 0.522 50 I N 0.960 121.451 120.570 -0.132 0.000 2.480 50 I HA 0.225 4.395 4.170 0.000 0.000 0.251 50 I C 2.583 178.645 176.117 -0.091 0.000 1.124 50 I CA 2.520 63.761 61.300 -0.098 0.000 1.444 50 I CB -0.269 37.692 38.000 -0.065 0.000 1.098 50 I HN 0.706 nan 8.210 nan 0.000 0.428 51 G N -0.633 108.113 108.800 -0.090 0.000 2.394 51 G HA2 0.343 4.303 3.960 0.000 0.000 0.215 51 G HA3 0.343 4.303 3.960 0.000 0.000 0.215 51 G C 0.964 175.823 174.900 -0.067 0.000 1.165 51 G CA 0.794 45.855 45.100 -0.063 0.000 0.784 51 G HN 0.666 nan 8.290 nan 0.000 0.535 52 G N -1.438 107.282 108.800 -0.134 0.000 2.579 52 G HA2 0.361 4.321 3.960 0.000 0.000 0.080 52 G HA3 0.361 4.321 3.960 0.000 0.000 0.080 52 G C -1.549 173.154 174.900 -0.328 0.000 1.040 52 G CA -0.807 44.218 45.100 -0.125 0.000 1.118 52 G HN 0.158 nan 8.290 nan 0.000 0.485 53 F N 1.050 120.999 119.950 -0.001 0.000 2.556 53 F HA 0.760 5.287 4.527 0.000 0.000 0.314 53 F C 0.218 176.017 175.800 -0.002 0.000 1.106 53 F CA -0.768 57.232 58.000 -0.000 0.000 0.911 53 F CB 2.281 41.282 39.000 0.001 0.000 1.190 53 F HN 0.573 nan 8.300 nan 0.000 0.448 54 I N -0.341 120.329 120.570 0.167 0.000 2.608 54 I HA 0.639 4.809 4.170 0.000 0.000 0.295 54 I C -1.338 174.834 176.117 0.091 0.000 1.049 54 I CA -1.297 60.063 61.300 0.099 0.000 1.063 54 I CB 1.996 40.021 38.000 0.042 0.000 1.248 54 I HN 0.376 nan 8.210 nan 0.000 0.424 55 K N 5.086 125.521 120.400 0.058 0.000 2.379 55 K HA 0.520 4.840 4.320 0.000 0.000 0.284 55 K C -0.486 176.118 176.600 0.006 0.000 1.044 55 K CA -0.422 55.887 56.287 0.035 0.000 0.974 55 K CB 0.980 33.492 32.500 0.020 0.000 0.962 55 K HN 0.579 nan 8.250 nan 0.000 0.474 56 V N -0.132 119.784 119.914 0.003 0.000 2.789 56 V HA 0.547 4.667 4.120 0.000 0.000 0.311 56 V C -0.514 175.536 176.094 -0.073 0.000 1.073 56 V CA -1.392 60.888 62.300 -0.033 0.000 0.921 56 V CB 1.867 33.689 31.823 -0.002 0.000 1.009 56 V HN 0.621 nan 8.190 nan 0.000 0.426 57 R N 2.173 122.554 120.500 -0.198 0.000 2.308 57 R HA 0.488 4.829 4.340 0.000 0.000 0.305 57 R C -0.229 175.947 176.300 -0.207 0.000 1.053 57 R CA -0.249 55.636 56.100 -0.360 0.000 0.957 57 R CB 1.160 30.893 30.300 -0.945 0.000 1.022 57 R HN 0.897 nan 8.270 nan 0.000 0.461 58 Q N 3.164 122.903 119.800 -0.102 0.000 2.314 58 Q HA 0.213 4.553 4.340 0.000 0.000 0.259 58 Q C -1.437 174.476 176.000 -0.145 0.000 0.951 58 Q CA -0.548 55.228 55.803 -0.046 0.000 0.909 58 Q CB 0.773 29.532 28.738 0.036 0.000 1.236 58 Q HN 0.553 nan 8.270 nan 0.000 0.444 59 Y N 2.501 122.870 120.300 0.115 0.000 2.331 59 Y HA 0.313 4.863 4.550 0.000 0.000 0.338 59 Y C -0.142 175.806 175.900 0.079 0.000 0.992 59 Y CA -0.754 57.416 58.100 0.117 0.000 1.121 59 Y CB 1.391 39.901 38.460 0.083 0.000 1.184 59 Y HN 0.618 nan 8.280 nan 0.000 0.469 60 D N 1.802 122.321 120.400 0.198 0.000 2.332 60 D HA 0.164 4.804 4.640 0.000 0.000 0.252 60 D C -0.037 176.333 176.300 0.117 0.000 1.050 60 D CA -0.138 53.938 54.000 0.126 0.000 0.970 60 D CB 0.904 41.754 40.800 0.083 0.000 1.141 60 D HN 0.452 nan 8.370 nan 0.000 0.485 61 Q N -0.178 119.671 119.800 0.081 0.000 2.457 61 Q HA -0.175 4.165 4.340 0.000 0.000 0.283 61 Q C -0.462 175.575 176.000 0.061 0.000 1.234 61 Q CA 0.623 56.464 55.803 0.063 0.000 0.877 61 Q CB -0.994 27.777 28.738 0.054 0.000 1.250 61 Q HN 0.390 nan 8.270 nan 0.000 0.481 62 I N 0.637 121.246 120.570 0.064 0.000 2.532 62 I HA 0.236 4.406 4.170 0.000 0.000 0.292 62 I C 0.862 176.996 176.117 0.028 0.000 1.014 62 I CA -0.937 60.389 61.300 0.044 0.000 1.340 62 I CB 0.853 38.879 38.000 0.043 0.000 1.422 62 I HN 0.186 nan 8.210 nan 0.000 0.528 63 L N 7.004 128.236 121.223 0.016 0.000 2.276 63 L HA 0.513 4.853 4.340 0.000 0.000 0.286 63 L C -0.586 176.289 176.870 0.008 0.000 1.061 63 L CA 0.306 55.154 54.840 0.013 0.000 0.807 63 L CB 0.345 42.410 42.059 0.010 0.000 1.177 63 L HN 0.342 nan 8.230 nan 0.000 0.429 64 I N 4.170 124.748 120.570 0.014 0.000 2.530 64 I HA 0.404 4.574 4.170 0.000 0.000 0.297 64 I C -0.375 175.754 176.117 0.021 0.000 1.011 64 I CA -0.702 60.605 61.300 0.012 0.000 1.107 64 I CB 2.010 40.017 38.000 0.012 0.000 1.285 64 I HN 0.644 nan 8.210 nan 0.000 0.436 65 E N 6.254 126.466 120.200 0.020 0.000 2.156 65 E HA 0.543 4.893 4.350 0.000 0.000 0.279 65 E C -1.329 175.293 176.600 0.037 0.000 0.965 65 E CA -0.575 55.845 56.400 0.033 0.000 0.789 65 E CB 1.321 31.036 29.700 0.025 0.000 1.098 65 E HN 0.439 nan 8.360 nan 0.000 0.397 66 I N 4.383 124.986 120.570 0.055 0.000 2.410 66 I HA 0.186 4.356 4.170 0.000 0.000 0.286 66 I C 0.058 176.221 176.117 0.077 0.000 1.009 66 I CA -0.866 60.460 61.300 0.044 0.000 1.111 66 I CB 1.501 39.512 38.000 0.018 0.000 1.262 66 I HN 0.748 nan 8.210 nan 0.000 0.443 67 C N 5.397 124.737 119.300 0.066 0.000 4.259 67 C HA -0.197 4.263 4.460 0.000 0.000 0.294 67 C C 1.650 176.748 174.990 0.180 0.000 1.459 67 C CA 1.020 60.092 59.018 0.090 0.000 2.016 67 C CB -2.157 25.614 27.740 0.052 0.000 1.274 67 C HN 1.342 nan 8.230 nan 0.000 0.792 68 G N -1.216 107.665 108.800 0.136 0.000 2.195 68 G HA2 -0.222 3.738 3.960 0.000 0.000 0.246 68 G HA3 -0.222 3.738 3.960 0.000 0.000 0.246 68 G C -0.306 174.626 174.900 0.054 0.000 0.984 68 G CA 0.640 45.792 45.100 0.086 0.000 0.633 68 G HN 0.940 nan 8.290 nan 0.000 0.525 69 H N 0.949 120.021 119.070 0.003 0.000 2.489 69 H HA 0.611 5.167 4.556 0.000 0.000 0.322 69 H C 0.516 175.845 175.328 0.003 0.000 1.091 69 H CA -0.256 55.794 56.048 0.003 0.000 1.291 69 H CB 0.976 30.740 29.762 0.003 0.000 1.436 69 H HN 0.242 nan 8.280 nan 0.000 0.480 70 K N 1.603 122.057 120.400 0.090 0.000 2.270 70 K HA 0.668 4.988 4.320 0.000 0.000 0.276 70 K C -0.536 176.101 176.600 0.061 0.000 1.023 70 K CA -0.460 55.861 56.287 0.056 0.000 0.955 70 K CB 1.005 33.521 32.500 0.026 0.000 0.975 70 K HN 0.708 nan 8.250 nan 0.000 0.471 71 A N 2.991 125.837 122.820 0.044 0.000 2.547 71 A HA 0.556 4.876 4.320 0.000 0.000 0.297 71 A C -1.431 176.171 177.584 0.029 0.000 1.056 71 A CA -0.830 51.229 52.037 0.037 0.000 0.688 71 A CB 1.061 20.082 19.000 0.035 0.000 1.282 71 A HN 0.477 nan 8.150 nan 0.000 0.400 72 I N 1.328 121.915 120.570 0.028 0.000 2.465 72 I HA 0.832 5.002 4.170 0.000 0.000 0.291 72 I C 0.583 176.718 176.117 0.031 0.000 1.014 72 I CA -0.126 61.191 61.300 0.028 0.000 1.093 72 I CB 0.825 38.842 38.000 0.027 0.000 1.267 72 I HN 1.079 nan 8.210 nan 0.000 0.431 73 G N 3.930 112.752 108.800 0.036 0.000 2.428 73 G HA2 0.331 4.291 3.960 0.000 0.000 0.305 73 G HA3 0.331 4.291 3.960 0.000 0.000 0.305 73 G C -1.403 173.530 174.900 0.055 0.000 1.260 73 G CA -0.434 44.691 45.100 0.040 0.000 0.853 73 G HN 0.365 nan 8.290 nan 0.000 0.480 74 T N 0.670 115.258 114.554 0.056 0.000 2.749 74 T HA 0.513 4.863 4.350 0.000 0.000 0.295 74 T C -0.196 174.551 174.700 0.078 0.000 0.936 74 T CA -0.002 62.142 62.100 0.074 0.000 1.060 74 T CB 1.176 70.082 68.868 0.062 0.000 0.904 74 T HN 0.455 nan 8.240 nan 0.000 0.500 75 V N 5.759 125.741 119.914 0.113 0.000 2.459 75 V HA 0.485 4.605 4.120 0.000 0.000 0.295 75 V C -0.157 176.032 176.094 0.158 0.000 1.029 75 V CA -0.819 61.548 62.300 0.111 0.000 0.874 75 V CB 1.546 33.421 31.823 0.087 0.000 0.985 75 V HN 0.709 nan 8.190 nan 0.000 0.438 76 L N 5.399 126.685 121.223 0.106 0.000 2.329 76 L HA 0.712 5.052 4.340 0.000 0.000 0.279 76 L C -0.724 176.195 176.870 0.081 0.000 1.014 76 L CA -0.830 54.065 54.840 0.092 0.000 0.814 76 L CB 1.958 44.047 42.059 0.050 0.000 1.257 76 L HN 0.301 nan 8.230 nan 0.000 0.424 77 V N 1.429 121.390 119.914 0.078 0.000 2.604 77 V HA 0.969 5.089 4.120 0.000 0.000 0.305 77 V C 0.314 176.398 176.094 -0.016 0.000 1.043 77 V CA -0.236 62.091 62.300 0.044 0.000 0.888 77 V CB 1.586 33.470 31.823 0.101 0.000 0.995 77 V HN 1.025 nan 8.190 nan 0.000 0.429 78 G N 4.353 113.141 108.800 -0.019 0.000 2.321 78 G HA2 0.388 4.348 3.960 0.000 0.000 0.296 78 G HA3 0.388 4.348 3.960 0.000 0.000 0.296 78 G C -3.164 171.725 174.900 -0.019 0.000 1.287 78 G CA -0.530 44.553 45.100 -0.029 0.000 0.846 78 G HN 0.429 nan 8.290 nan 0.000 0.508 79 P HA 0.196 nan 4.420 nan 0.000 0.231 79 P C 0.098 177.394 177.300 -0.008 0.000 1.756 79 P CA 0.446 63.540 63.100 -0.010 0.000 0.990 79 P CB -0.131 31.566 31.700 -0.006 0.000 1.973 80 T N 1.240 115.788 114.554 -0.009 0.000 2.875 80 T HA 0.349 4.699 4.350 0.000 0.000 0.284 80 T C -1.393 173.302 174.700 -0.010 0.000 0.995 80 T CA -2.201 59.893 62.100 -0.009 0.000 1.060 80 T CB 0.812 69.675 68.868 -0.009 0.000 0.967 80 T HN -0.093 nan 8.240 nan 0.000 0.476 81 P HA -0.058 nan 4.420 nan 0.000 0.216 81 P C 0.263 177.558 177.300 -0.009 0.000 1.154 81 P CA 1.175 64.270 63.100 -0.010 0.000 0.865 81 P CB -0.078 31.616 31.700 -0.011 0.000 0.789 82 V N -6.606 113.302 119.914 -0.009 0.000 3.181 82 V HA 0.521 4.641 4.120 0.000 0.000 0.307 82 V C -0.964 175.125 176.094 -0.008 0.000 1.310 82 V CA -1.371 60.924 62.300 -0.008 0.000 1.067 82 V CB 1.583 33.402 31.823 -0.008 0.000 1.081 82 V HN -0.302 nan 8.190 nan 0.000 0.453 83 N N 1.173 119.868 118.700 -0.007 0.000 2.422 83 N HA 0.607 5.347 4.740 0.000 0.000 0.264 83 N C -0.917 174.589 175.510 -0.005 0.000 1.063 83 N CA 0.122 53.168 53.050 -0.006 0.000 0.959 83 N CB 0.991 39.474 38.487 -0.006 0.000 1.087 83 N HN 0.683 nan 8.380 nan 0.000 0.483 84 I N 3.189 123.757 120.570 -0.004 0.000 2.362 84 I HA 0.278 4.448 4.170 0.000 0.000 0.289 84 I C -0.080 176.036 176.117 -0.002 0.000 0.994 84 I CA -0.627 60.670 61.300 -0.005 0.000 1.158 84 I CB 1.440 39.436 38.000 -0.007 0.000 1.315 84 I HN 0.200 nan 8.210 nan 0.000 0.451 85 I N 6.060 126.628 120.570 -0.004 0.000 2.291 85 I HA 0.325 4.495 4.170 0.000 0.000 0.290 85 I C 0.910 177.025 176.117 -0.004 0.000 1.050 85 I CA 0.095 61.394 61.300 -0.002 0.000 1.245 85 I CB 0.248 38.245 38.000 -0.005 0.000 1.405 85 I HN 0.616 nan 8.210 nan 0.000 0.478 86 G N 5.883 114.683 108.800 0.000 0.000 2.537 86 G HA2 0.346 4.306 3.960 0.000 0.000 0.297 86 G HA3 0.346 4.306 3.960 0.000 0.000 0.297 86 G C 0.950 175.850 174.900 0.000 0.000 1.310 86 G CA -0.478 44.621 45.100 -0.000 0.000 1.027 86 G HN 0.537 nan 8.290 nan 0.000 0.505 87 R N 0.095 120.595 120.500 0.001 0.000 2.081 87 R HA -0.138 4.202 4.340 0.000 0.000 0.235 87 R C 2.462 178.764 176.300 0.003 0.000 1.131 87 R CA 1.510 57.611 56.100 0.000 0.000 0.960 87 R CB -0.359 29.942 30.300 0.001 0.000 0.856 87 R HN 0.716 nan 8.270 nan 0.000 0.436 88 N N 1.322 120.027 118.700 0.008 0.000 2.322 88 N HA -0.210 4.530 4.740 0.000 0.000 0.189 88 N C 1.359 176.876 175.510 0.012 0.000 1.012 88 N CA 1.570 54.627 53.050 0.012 0.000 0.880 88 N CB -0.292 38.205 38.487 0.018 0.000 0.967 88 N HN 0.329 nan 8.380 nan 0.000 0.439 89 L N -0.957 120.271 121.223 0.009 0.000 2.749 89 L HA 0.281 4.621 4.340 0.000 0.000 0.242 89 L C 2.081 178.951 176.870 0.000 0.000 1.103 89 L CA -0.117 54.729 54.840 0.009 0.000 0.906 89 L CB 0.096 42.162 42.059 0.012 0.000 1.228 89 L HN -0.026 nan 8.230 nan 0.000 0.517 90 L N 0.057 121.277 121.223 -0.006 0.000 2.056 90 L HA -0.140 4.200 4.340 0.000 0.000 0.207 90 L C 2.808 179.668 176.870 -0.017 0.000 1.078 90 L CA 1.895 56.724 54.840 -0.018 0.000 0.749 90 L CB -0.905 41.143 42.059 -0.018 0.000 0.901 90 L HN 0.394 nan 8.230 nan 0.000 0.433 91 T N -2.954 111.596 114.554 -0.007 0.000 2.699 91 T HA -0.249 4.101 4.350 0.000 0.000 0.268 91 T C 1.803 176.504 174.700 0.001 0.000 1.036 91 T CA 1.067 63.165 62.100 -0.003 0.000 1.147 91 T CB -0.345 68.524 68.868 0.002 0.000 0.862 91 T HN 0.241 nan 8.240 nan 0.000 0.446 92 Q N 1.430 121.234 119.800 0.007 0.000 2.369 92 Q HA 0.144 4.484 4.340 0.000 0.000 0.206 92 Q C 2.181 178.196 176.000 0.025 0.000 0.963 92 Q CA 0.837 56.650 55.803 0.017 0.000 0.894 92 Q CB -0.531 28.220 28.738 0.022 0.000 0.965 92 Q HN 0.945 nan 8.270 nan 0.000 0.475 93 I N -4.304 116.270 120.570 0.007 0.000 3.914 93 I HA 0.471 4.641 4.170 0.000 0.000 0.333 93 I C 0.674 176.764 176.117 -0.045 0.000 1.449 93 I CA 0.052 61.350 61.300 -0.004 0.000 1.135 93 I CB 0.193 38.162 38.000 -0.053 0.000 1.073 93 I HN 0.020 nan 8.210 nan 0.000 0.401 94 G N 1.442 110.232 108.800 -0.018 0.000 2.338 94 G HA2 -0.302 3.658 3.960 0.000 0.000 0.296 94 G HA3 -0.302 3.658 3.960 0.000 0.000 0.296 94 G C 0.158 175.032 174.900 -0.043 0.000 1.040 94 G CA 0.199 45.287 45.100 -0.020 0.000 1.004 94 G HN 0.626 nan 8.290 nan 0.000 0.509 95 C N 0.398 119.669 119.300 -0.047 0.000 2.605 95 C HA 0.866 5.326 4.460 0.000 0.000 0.404 95 C C 0.997 175.969 174.990 -0.030 0.000 1.284 95 C CA 0.816 59.805 59.018 -0.049 0.000 2.199 95 C CB 1.054 28.765 27.740 -0.049 0.000 2.647 95 C HN 1.048 nan 8.230 nan 0.000 0.604 96 T N 5.483 120.021 114.554 -0.027 0.000 2.993 96 T HA 0.479 4.829 4.350 0.000 0.000 0.312 96 T C -1.403 173.291 174.700 -0.010 0.000 1.115 96 T CA -0.574 61.513 62.100 -0.021 0.000 1.027 96 T CB 0.832 69.684 68.868 -0.027 0.000 1.116 96 T HN 0.532 nan 8.240 nan 0.000 0.464 97 L N 4.397 125.620 121.223 0.001 0.000 2.292 97 L HA 0.635 4.975 4.340 0.000 0.000 0.284 97 L C -0.362 176.521 176.870 0.022 0.000 1.065 97 L CA -0.057 54.807 54.840 0.041 0.000 0.806 97 L CB 0.788 42.895 42.059 0.080 0.000 1.175 97 L HN 0.813 nan 8.230 nan 0.000 0.431 98 N N 4.860 123.602 118.700 0.070 0.000 2.558 98 N HA 0.597 5.337 4.740 0.000 0.000 0.285 98 N C -1.301 174.272 175.510 0.104 0.000 1.112 98 N CA -0.409 52.639 53.050 -0.004 0.000 0.857 98 N CB 1.218 39.700 38.487 -0.009 0.000 1.376 98 N HN 0.426 nan 8.380 nan 0.000 0.526 99 F N 0.000 119.933 119.950 -0.028 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.983 58.000 -0.028 0.000 1.383 99 F CB 0.000 38.977 39.000 -0.039 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574