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 1lta_1_F DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.593 177.584 0.014 0.000 1.274 1 A CA 0.000 52.047 52.037 0.016 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 P HA 0.435 nan 4.420 nan 0.000 0.271 2 P C 0.031 177.338 177.300 0.012 0.000 1.233 2 P CA -0.043 63.067 63.100 0.016 0.000 0.789 2 P CB 0.452 32.168 31.700 0.027 0.000 0.951 3 Q N -0.911 118.893 119.800 0.007 0.000 2.214 3 Q HA 0.174 4.514 4.340 0.000 0.000 0.229 3 Q C -0.427 175.573 176.000 0.000 0.000 0.835 3 Q CA 0.379 56.184 55.803 0.003 0.000 0.953 3 Q CB 0.854 29.593 28.738 0.001 0.000 1.131 3 Q HN 0.517 nan 8.270 nan 0.000 0.501 4 T N -0.833 113.722 114.554 0.001 0.000 2.868 4 T HA 0.247 4.597 4.350 0.000 0.000 0.306 4 T C 0.489 175.187 174.700 -0.004 0.000 1.224 4 T CA -0.646 61.451 62.100 -0.005 0.000 1.012 4 T CB 1.526 70.390 68.868 -0.007 0.000 1.221 4 T HN 0.053 nan 8.240 nan 0.000 0.499 5 I N 1.163 121.725 120.570 -0.013 0.000 2.394 5 I HA -0.178 3.992 4.170 0.000 0.000 0.251 5 I C 2.256 178.363 176.117 -0.016 0.000 1.136 5 I CA 1.633 62.921 61.300 -0.021 0.000 1.425 5 I CB -0.013 37.965 38.000 -0.037 0.000 1.079 5 I HN 0.853 nan 8.210 nan 0.000 0.425 6 T N -0.922 113.623 114.554 -0.016 0.000 2.821 6 T HA -0.144 4.206 4.350 0.000 0.000 0.267 6 T C 1.658 176.356 174.700 -0.002 0.000 1.046 6 T CA 1.242 63.333 62.100 -0.014 0.000 1.139 6 T CB -0.371 68.486 68.868 -0.018 0.000 0.871 6 T HN 0.466 nan 8.240 nan 0.000 0.454 7 E N 0.912 121.113 120.200 0.001 0.000 2.015 7 E HA -0.028 4.322 4.350 0.000 0.000 0.191 7 E C 2.200 178.814 176.600 0.022 0.000 0.991 7 E CA 0.938 57.341 56.400 0.006 0.000 0.802 7 E CB -0.309 29.393 29.700 0.004 0.000 0.759 7 E HN 0.362 nan 8.360 nan 0.000 0.447 8 L N 0.648 121.895 121.223 0.041 0.000 2.042 8 L HA -0.208 4.132 4.340 0.000 0.000 0.210 8 L C 2.575 179.548 176.870 0.172 0.000 1.076 8 L CA 1.327 56.227 54.840 0.099 0.000 0.749 8 L CB -0.226 41.881 42.059 0.081 0.000 0.893 8 L HN 0.279 nan 8.230 nan 0.000 0.432 9 c N -0.374 118.282 118.600 0.093 0.000 2.440 9 c HA -0.097 4.473 4.570 0.000 0.000 0.278 9 c C 3.212 177.376 174.090 0.122 0.000 1.295 9 c CA 1.069 57.452 56.329 0.091 0.000 1.738 9 c CB -0.944 41.557 42.510 -0.015 0.000 1.987 9 c HN 0.805 nan 8.230 nan 0.000 0.492 10 S N -0.036 115.696 115.700 0.054 0.000 2.603 10 S HA -0.029 4.441 4.470 0.000 0.000 0.229 10 S C 1.196 175.787 174.600 -0.015 0.000 0.972 10 S CA 0.966 59.180 58.200 0.022 0.000 0.935 10 S CB -0.768 62.432 63.200 0.000 0.000 0.769 10 S HN 0.793 nan 8.310 nan 0.000 0.536 11 E N -0.109 120.053 120.200 -0.063 0.000 2.502 11 E HA 0.126 4.476 4.350 0.000 0.000 0.194 11 E C -0.896 175.355 176.600 -0.581 0.000 1.062 11 E CA 0.115 56.336 56.400 -0.298 0.000 0.867 11 E CB 0.078 29.537 29.700 -0.401 0.000 0.888 11 E HN 0.668 nan 8.360 nan 0.000 0.510 12 Y N 0.093 120.424 120.300 0.051 0.000 2.485 12 Y HA 0.361 4.911 4.550 0.000 0.000 0.345 12 Y C 0.419 176.386 175.900 0.112 0.000 0.998 12 Y CA -1.167 56.999 58.100 0.110 0.000 1.059 12 Y CB 1.153 39.706 38.460 0.154 0.000 1.234 12 Y HN -0.267 nan 8.280 nan 0.000 0.461 13 R N 0.935 121.593 120.500 0.265 0.000 2.641 13 R HA 0.144 4.484 4.340 0.000 0.000 0.269 13 R C -0.049 176.430 176.300 0.299 0.000 1.074 13 R CA 0.030 56.255 56.100 0.208 0.000 1.133 13 R CB -0.040 30.356 30.300 0.159 0.000 1.029 13 R HN 0.878 nan 8.270 nan 0.000 0.488 14 N N -1.286 117.546 118.700 0.221 0.000 2.725 14 N HA -0.211 4.529 4.740 0.000 0.000 0.249 14 N C -0.845 174.826 175.510 0.269 0.000 1.103 14 N CA 1.119 54.315 53.050 0.243 0.000 0.707 14 N CB -1.045 37.609 38.487 0.278 0.000 1.043 14 N HN 0.759 nan 8.380 nan 0.000 0.553 15 T N -2.836 111.815 114.554 0.162 0.000 2.952 15 T HA 0.619 4.969 4.350 0.000 0.000 0.286 15 T C -0.404 174.316 174.700 0.034 0.000 1.024 15 T CA -0.751 61.364 62.100 0.025 0.000 1.029 15 T CB 2.948 71.772 68.868 -0.073 0.000 1.094 15 T HN 0.213 nan 8.240 nan 0.000 0.515 16 Q N 0.661 120.469 119.800 0.014 0.000 2.353 16 Q HA 0.434 4.774 4.340 0.000 0.000 0.275 16 Q C -1.761 174.238 176.000 -0.002 0.000 1.029 16 Q CA -0.909 54.891 55.803 -0.005 0.000 0.848 16 Q CB 2.069 30.814 28.738 0.010 0.000 1.390 16 Q HN 0.668 nan 8.270 nan 0.000 0.401 17 I N 3.601 124.133 120.570 -0.062 0.000 2.395 17 I HA 0.271 4.441 4.170 0.000 0.000 0.289 17 I C -0.837 175.240 176.117 -0.067 0.000 1.023 17 I CA -0.045 61.231 61.300 -0.039 0.000 1.350 17 I CB 0.348 38.315 38.000 -0.055 0.000 1.409 17 I HN 0.629 nan 8.210 nan 0.000 0.507 18 Y N 3.465 123.722 120.300 -0.072 0.000 2.429 18 Y HA 0.340 4.890 4.550 0.000 0.000 0.342 18 Y C 0.507 176.345 175.900 -0.103 0.000 1.004 18 Y CA -0.709 57.360 58.100 -0.053 0.000 1.075 18 Y CB 1.954 40.404 38.460 -0.016 0.000 1.214 18 Y HN 0.385 nan 8.280 nan 0.000 0.455 19 T N 4.687 119.277 114.554 0.060 0.000 2.749 19 T HA 0.343 4.693 4.350 0.000 0.000 0.287 19 T C 0.905 175.579 174.700 -0.042 0.000 0.970 19 T CA -0.411 61.679 62.100 -0.016 0.000 0.980 19 T CB 0.713 69.567 68.868 -0.023 0.000 0.924 19 T HN 0.454 nan 8.240 nan 0.000 0.456 20 I N 2.122 122.607 120.570 -0.140 0.000 2.729 20 I HA 0.112 4.282 4.170 0.000 0.000 0.256 20 I C 1.323 177.344 176.117 -0.159 0.000 1.115 20 I CA 0.404 61.547 61.300 -0.262 0.000 1.446 20 I CB -1.191 36.433 38.000 -0.626 0.000 1.176 20 I HN 0.695 nan 8.210 nan 0.000 0.446 21 N N 2.571 121.202 118.700 -0.115 0.000 2.699 21 N HA -0.236 4.504 4.740 0.000 0.000 0.256 21 N C -0.687 174.808 175.510 -0.025 0.000 0.993 21 N CA 0.791 53.809 53.050 -0.053 0.000 0.759 21 N CB -0.687 37.782 38.487 -0.031 0.000 0.906 21 N HN 0.526 nan 8.380 nan 0.000 0.541 22 D N -1.105 119.286 120.400 -0.015 0.000 2.639 22 D HA 0.338 4.978 4.640 0.000 0.000 0.271 22 D C -1.029 175.392 176.300 0.202 0.000 1.254 22 D CA -0.639 53.411 54.000 0.085 0.000 0.810 22 D CB 0.848 41.715 40.800 0.112 0.000 1.351 22 D HN 0.344 nan 8.370 nan 0.000 0.427 23 K N 0.890 121.422 120.400 0.221 0.000 2.098 23 K HA 0.517 4.837 4.320 0.000 0.000 0.257 23 K C 0.113 176.903 176.600 0.316 0.000 0.999 23 K CA -0.678 55.744 56.287 0.225 0.000 0.924 23 K CB 0.982 33.543 32.500 0.102 0.000 1.028 23 K HN 0.373 nan 8.250 nan 0.000 0.466 24 I N 3.238 123.923 120.570 0.191 0.000 2.618 24 I HA -0.122 4.048 4.170 0.000 0.000 0.284 24 I C 1.185 177.333 176.117 0.052 0.000 1.146 24 I CA -0.201 61.044 61.300 -0.092 0.000 1.425 24 I CB 0.553 38.570 38.000 0.029 0.000 1.383 24 I HN 0.700 nan 8.210 nan 0.000 0.562 25 L N 6.385 127.572 121.223 -0.060 0.000 2.127 25 L HA 0.067 4.407 4.340 0.000 0.000 0.203 25 L C 0.929 177.847 176.870 0.081 0.000 1.080 25 L CA 1.271 56.146 54.840 0.058 0.000 0.768 25 L CB 0.027 42.107 42.059 0.034 0.000 0.924 25 L HN 0.769 nan 8.230 nan 0.000 0.444 26 S N -2.095 113.567 115.700 -0.062 0.000 2.564 26 S HA 0.478 4.948 4.470 0.000 0.000 0.274 26 S C -1.264 173.184 174.600 -0.253 0.000 1.124 26 S CA -0.602 57.512 58.200 -0.144 0.000 0.869 26 S CB 1.416 64.551 63.200 -0.110 0.000 1.105 26 S HN 0.170 nan 8.310 nan 0.000 0.472 27 Y N 1.058 121.018 120.300 -0.566 0.000 2.361 27 Y HA 0.644 5.194 4.550 -0.000 0.000 0.337 27 Y C -1.027 174.680 175.900 -0.321 0.000 0.965 27 Y CA -0.175 57.623 58.100 -0.502 0.000 1.091 27 Y CB 2.057 39.996 38.460 -0.867 0.000 1.182 27 Y HN 0.859 nan 8.280 nan 0.000 0.450 28 T N 6.402 120.515 114.554 -0.735 0.000 2.824 28 T HA 0.333 4.683 4.350 0.000 0.000 0.282 28 T C -1.441 172.871 174.700 -0.647 0.000 0.993 28 T CA -0.784 61.008 62.100 -0.513 0.000 0.967 28 T CB 1.432 70.125 68.868 -0.292 0.000 0.960 28 T HN 0.692 nan 8.240 nan 0.000 0.441 29 E N 1.719 121.661 120.200 -0.429 0.000 2.256 29 E HA 0.566 4.916 4.350 0.000 0.000 0.268 29 E C -1.297 175.224 176.600 -0.133 0.000 0.877 29 E CA -0.569 55.666 56.400 -0.275 0.000 0.757 29 E CB 1.548 31.174 29.700 -0.122 0.000 1.183 29 E HN 0.535 nan 8.360 nan 0.000 0.418 30 S N 3.764 119.406 115.700 -0.097 0.000 2.536 30 S HA 0.457 4.927 4.470 0.000 0.000 0.298 30 S C 0.060 174.639 174.600 -0.036 0.000 1.083 30 S CA -0.664 57.499 58.200 -0.061 0.000 0.995 30 S CB 1.027 64.189 63.200 -0.064 0.000 1.058 30 S HN 0.674 nan 8.310 nan 0.000 0.488 31 M N 3.032 122.617 119.600 -0.024 0.000 2.416 31 M HA 0.617 5.097 4.480 0.000 0.000 0.337 31 M C 0.186 176.478 176.300 -0.013 0.000 1.074 31 M CA -0.593 54.699 55.300 -0.014 0.000 0.968 31 M CB 0.467 33.063 32.600 -0.007 0.000 1.472 31 M HN 0.458 nan 8.290 nan 0.000 0.539 32 A N 1.431 124.240 122.820 -0.018 0.000 2.388 32 A HA 0.664 4.984 4.320 0.000 0.000 0.257 32 A C 0.779 178.355 177.584 -0.013 0.000 1.095 32 A CA -0.084 51.944 52.037 -0.015 0.000 0.791 32 A CB -0.050 18.939 19.000 -0.019 0.000 1.029 32 A HN 0.605 nan 8.150 nan 0.000 0.489 33 G N 0.774 109.568 108.800 -0.010 0.000 2.254 33 G HA2 0.364 4.324 3.960 0.000 0.000 0.253 33 G HA3 0.364 4.324 3.960 0.000 0.000 0.253 33 G C 0.516 175.412 174.900 -0.008 0.000 1.246 33 G CA 0.389 45.485 45.100 -0.008 0.000 0.946 33 G HN 0.990 nan 8.290 nan 0.000 0.474 34 K N 0.518 120.914 120.400 -0.006 0.000 3.553 34 K HA -0.149 4.171 4.320 0.000 0.000 0.303 34 K C 0.597 177.194 176.600 -0.006 0.000 1.327 34 K CA 1.091 57.375 56.287 -0.005 0.000 0.983 34 K CB -0.601 31.896 32.500 -0.006 0.000 1.275 34 K HN 0.483 nan 8.250 nan 0.000 0.453 35 R N 1.238 121.731 120.500 -0.011 0.000 2.795 35 R HA 0.131 4.471 4.340 0.000 0.000 0.320 35 R C -1.031 175.257 176.300 -0.019 0.000 1.223 35 R CA -0.228 55.863 56.100 -0.015 0.000 1.305 35 R CB 0.626 30.913 30.300 -0.021 0.000 1.318 35 R HN 0.151 nan 8.270 nan 0.000 0.636 36 E N 2.525 122.717 120.200 -0.013 0.000 1.941 36 E HA 0.251 4.601 4.350 0.000 0.000 0.275 36 E C 0.470 177.060 176.600 -0.018 0.000 1.113 36 E CA 0.104 56.495 56.400 -0.016 0.000 0.878 36 E CB 0.597 30.292 29.700 -0.008 0.000 1.070 36 E HN 0.301 nan 8.360 nan 0.000 0.399 37 M N -0.892 118.688 119.600 -0.033 0.000 2.721 37 M HA 0.663 5.143 4.480 0.000 0.000 0.271 37 M C -1.417 174.838 176.300 -0.076 0.000 1.259 37 M CA -1.203 54.075 55.300 -0.036 0.000 0.835 37 M CB 1.588 34.171 32.600 -0.028 0.000 1.689 37 M HN -0.003 nan 8.290 nan 0.000 0.470 38 V N 1.813 121.680 119.914 -0.079 0.000 2.680 38 V HA 0.681 4.801 4.120 0.000 0.000 0.309 38 V C -0.829 175.185 176.094 -0.133 0.000 1.052 38 V CA -0.568 61.631 62.300 -0.167 0.000 0.908 38 V CB 2.307 34.064 31.823 -0.111 0.000 1.001 38 V HN 0.742 nan 8.190 nan 0.000 0.431 39 I N 5.587 126.030 120.570 -0.212 0.000 2.533 39 I HA 0.596 4.766 4.170 0.000 0.000 0.290 39 I C -0.716 175.293 176.117 -0.179 0.000 1.056 39 I CA -0.586 60.631 61.300 -0.138 0.000 1.057 39 I CB 1.952 39.869 38.000 -0.139 0.000 1.240 39 I HN 0.572 nan 8.210 nan 0.000 0.423 40 I N 2.357 122.876 120.570 -0.085 0.000 2.785 40 I HA 0.830 5.000 4.170 0.000 0.000 0.302 40 I C -0.327 175.707 176.117 -0.137 0.000 1.069 40 I CA -0.418 60.802 61.300 -0.133 0.000 1.045 40 I CB 2.418 40.354 38.000 -0.106 0.000 1.236 40 I HN 0.567 nan 8.210 nan 0.000 0.429 41 T N 0.259 114.662 114.554 -0.251 0.000 2.901 41 T HA 0.729 5.079 4.350 0.000 0.000 0.293 41 T C -0.926 173.541 174.700 -0.390 0.000 1.084 41 T CA -0.580 61.407 62.100 -0.188 0.000 1.008 41 T CB 1.764 70.572 68.868 -0.100 0.000 1.170 41 T HN 0.449 nan 8.240 nan 0.000 0.509 42 F N 0.324 120.325 119.950 0.084 0.000 2.579 42 F HA 0.583 5.110 4.527 0.000 0.000 0.324 42 F C 1.355 177.190 175.800 0.059 0.000 1.058 42 F CA -1.360 56.695 58.000 0.093 0.000 0.944 42 F CB 1.793 40.868 39.000 0.126 0.000 1.245 42 F HN 0.480 nan 8.300 nan 0.000 0.477 43 K N 0.046 120.586 120.400 0.233 0.000 2.113 43 K HA -0.144 4.176 4.320 0.000 0.000 0.208 43 K C 1.653 178.325 176.600 0.119 0.000 1.047 43 K CA 1.750 58.120 56.287 0.139 0.000 0.928 43 K CB -0.663 31.910 32.500 0.121 0.000 0.716 43 K HN 0.554 nan 8.250 nan 0.000 0.446 44 S N -0.940 114.847 115.700 0.145 0.000 2.660 44 S HA 0.142 4.612 4.470 0.000 0.000 0.228 44 S C 1.485 176.139 174.600 0.089 0.000 0.966 44 S CA 0.416 58.680 58.200 0.105 0.000 0.940 44 S CB -0.352 62.911 63.200 0.104 0.000 0.773 44 S HN 0.471 nan 8.310 nan 0.000 0.535 45 G N 0.459 109.313 108.800 0.090 0.000 2.195 45 G HA2 -0.257 3.703 3.960 0.000 0.000 0.246 45 G HA3 -0.257 3.703 3.960 0.000 0.000 0.246 45 G C -0.235 174.666 174.900 0.003 0.000 0.984 45 G CA -0.050 45.074 45.100 0.039 0.000 0.633 45 G HN 0.575 nan 8.290 nan 0.000 0.525 46 E N 1.184 121.403 120.200 0.032 0.000 2.373 46 E HA 0.536 4.886 4.350 0.000 0.000 0.267 46 E C 0.176 176.640 176.600 -0.226 0.000 1.032 46 E CA 0.702 57.010 56.400 -0.153 0.000 0.889 46 E CB 0.843 30.468 29.700 -0.125 0.000 0.984 46 E HN 0.170 nan 8.360 nan 0.000 0.425 47 T N 2.903 117.134 114.554 -0.537 0.000 2.841 47 T HA 0.620 4.970 4.350 0.000 0.000 0.283 47 T C -1.009 173.279 174.700 -0.687 0.000 1.000 47 T CA -0.596 61.264 62.100 -0.399 0.000 0.977 47 T CB 0.401 69.134 68.868 -0.225 0.000 0.979 47 T HN 0.220 nan 8.240 nan 0.000 0.446 48 F N 1.310 121.253 119.950 -0.012 0.000 2.613 48 F HA 0.578 5.105 4.527 0.000 0.000 0.314 48 F C -0.044 175.750 175.800 -0.010 0.000 1.075 48 F CA -1.124 56.873 58.000 -0.004 0.000 0.945 48 F CB 2.104 41.119 39.000 0.025 0.000 1.310 48 F HN 0.489 nan 8.300 nan 0.000 0.467 49 Q N 0.059 119.980 119.800 0.203 0.000 2.433 49 Q HA 0.820 5.160 4.340 0.000 0.000 0.279 49 Q C -2.016 174.060 176.000 0.127 0.000 1.105 49 Q CA -1.156 54.712 55.803 0.109 0.000 0.815 49 Q CB 2.540 31.317 28.738 0.065 0.000 1.403 49 Q HN 0.422 nan 8.270 nan 0.000 0.435 50 V N 2.637 122.599 119.914 0.081 0.000 2.383 50 V HA 0.172 4.292 4.120 0.000 0.000 0.275 50 V C 0.080 176.217 176.094 0.072 0.000 1.036 50 V CA -0.428 61.923 62.300 0.084 0.000 0.889 50 V CB 0.739 32.593 31.823 0.052 0.000 0.985 50 V HN 0.877 nan 8.190 nan 0.000 0.459 51 E N 4.481 124.745 120.200 0.106 0.000 2.345 51 E HA 0.478 4.828 4.350 0.000 0.000 0.259 51 E C -0.595 176.049 176.600 0.073 0.000 1.117 51 E CA -0.837 55.619 56.400 0.093 0.000 0.913 51 E CB 1.165 30.941 29.700 0.126 0.000 1.057 51 E HN 0.307 nan 8.360 nan 0.000 0.432 52 V N 2.340 122.292 119.914 0.062 0.000 2.673 52 V HA 0.045 4.165 4.120 0.000 0.000 0.303 52 V C -1.943 174.211 176.094 0.100 0.000 1.046 52 V CA -1.060 61.269 62.300 0.048 0.000 1.126 52 V CB -0.058 31.784 31.823 0.030 0.000 0.934 52 V HN 0.716 nan 8.190 nan 0.000 0.487 53 P HA 0.322 nan 4.420 nan 0.000 0.265 53 P C 0.210 177.625 177.300 0.193 0.000 1.193 53 P CA 0.609 63.775 63.100 0.110 0.000 0.765 53 P CB 0.542 32.247 31.700 0.008 0.000 0.823 54 G N 0.191 109.176 108.800 0.310 0.000 2.721 54 G HA2 0.358 4.318 3.960 0.000 0.000 0.296 54 G HA3 0.358 4.318 3.960 0.000 0.000 0.296 54 G C 0.602 175.511 174.900 0.014 0.000 1.383 54 G CA -0.350 44.796 45.100 0.076 0.000 0.788 54 G HN 0.308 nan 8.290 nan 0.000 0.500 55 S N -0.231 115.443 115.700 -0.043 0.000 2.474 55 S HA -0.151 4.319 4.470 0.000 0.000 0.235 55 S C 1.866 176.404 174.600 -0.103 0.000 0.997 55 S CA 1.569 59.739 58.200 -0.050 0.000 0.949 55 S CB -0.100 63.072 63.200 -0.045 0.000 0.766 55 S HN 0.733 nan 8.310 nan 0.000 0.517 56 Q N 1.430 121.098 119.800 -0.220 0.000 2.482 56 Q HA -0.001 4.339 4.340 0.000 0.000 0.209 56 Q C -0.549 175.232 176.000 -0.364 0.000 0.961 56 Q CA 0.715 56.326 55.803 -0.320 0.000 0.945 56 Q CB -0.597 27.870 28.738 -0.451 0.000 1.012 56 Q HN 0.733 nan 8.270 nan 0.000 0.515 57 H N 1.180 120.209 119.070 -0.068 0.000 2.488 57 H HA 0.427 4.983 4.556 0.000 0.000 0.322 57 H C 0.249 175.565 175.328 -0.021 0.000 1.078 57 H CA -0.884 55.134 56.048 -0.050 0.000 1.260 57 H CB 1.287 31.025 29.762 -0.040 0.000 1.425 57 H HN 0.229 nan 8.280 nan 0.000 0.471 58 I N -0.814 119.824 120.570 0.114 0.000 3.021 58 I HA 0.121 4.291 4.170 0.000 0.000 0.303 58 I C 1.013 177.170 176.117 0.065 0.000 1.044 58 I CA -0.562 60.780 61.300 0.071 0.000 1.266 58 I CB 0.839 38.876 38.000 0.062 0.000 1.447 58 I HN 0.525 nan 8.210 nan 0.000 0.593 59 D N 1.171 121.598 120.400 0.045 0.000 2.182 59 D HA -0.158 4.482 4.640 0.000 0.000 0.201 59 D C 2.228 178.546 176.300 0.031 0.000 0.986 59 D CA 1.947 55.968 54.000 0.034 0.000 0.847 59 D CB 0.151 40.967 40.800 0.026 0.000 0.942 59 D HN 0.783 nan 8.370 nan 0.000 0.467 60 S N -0.245 115.478 115.700 0.037 0.000 2.447 60 S HA -0.125 4.345 4.470 0.000 0.000 0.233 60 S C 1.759 176.379 174.600 0.032 0.000 1.006 60 S CA 0.577 58.798 58.200 0.035 0.000 0.957 60 S CB -0.214 63.012 63.200 0.043 0.000 0.773 60 S HN 0.308 nan 8.310 nan 0.000 0.507 61 Q N 0.342 120.165 119.800 0.038 0.000 2.389 61 Q HA 0.147 4.487 4.340 0.000 0.000 0.204 61 Q C 1.771 177.748 176.000 -0.039 0.000 0.944 61 Q CA 0.536 56.349 55.803 0.017 0.000 0.908 61 Q CB -0.042 28.725 28.738 0.049 0.000 1.002 61 Q HN 0.386 nan 8.270 nan 0.000 0.493 62 K N 1.155 121.540 120.400 -0.025 0.000 2.026 62 K HA -0.094 4.226 4.320 0.000 0.000 0.208 62 K C 1.707 178.285 176.600 -0.036 0.000 1.048 62 K CA 1.251 57.511 56.287 -0.044 0.000 0.929 62 K CB 0.132 32.624 32.500 -0.013 0.000 0.713 62 K HN -0.004 nan 8.250 nan 0.000 0.439 63 K N -0.404 119.987 120.400 -0.015 0.000 2.217 63 K HA 0.033 4.353 4.320 0.000 0.000 0.202 63 K C 1.974 178.567 176.600 -0.011 0.000 1.051 63 K CA 0.894 57.176 56.287 -0.010 0.000 0.952 63 K CB 0.040 32.540 32.500 -0.000 0.000 0.736 63 K HN 0.128 nan 8.250 nan 0.000 0.453 64 A N 1.427 124.240 122.820 -0.011 0.000 1.969 64 A HA -0.098 4.222 4.320 0.000 0.000 0.218 64 A C 2.026 179.600 177.584 -0.017 0.000 1.169 64 A CA 0.984 53.017 52.037 -0.006 0.000 0.635 64 A CB -0.430 18.575 19.000 0.007 0.000 0.810 64 A HN 0.143 nan 8.150 nan 0.000 0.445 65 I N -0.144 120.395 120.570 -0.050 0.000 2.226 65 I HA -0.233 3.937 4.170 0.000 0.000 0.245 65 I C 2.382 178.484 176.117 -0.025 0.000 1.100 65 I CA 1.281 62.544 61.300 -0.062 0.000 1.374 65 I CB -0.256 37.657 38.000 -0.145 0.000 1.057 65 I HN 0.286 nan 8.210 nan 0.000 0.413 66 E N 0.478 120.665 120.200 -0.021 0.000 2.072 66 E HA -0.234 4.117 4.350 0.000 0.000 0.191 66 E C 2.137 178.742 176.600 0.008 0.000 0.985 66 E CA 0.954 57.352 56.400 -0.003 0.000 0.801 66 E CB -0.466 29.232 29.700 -0.004 0.000 0.750 66 E HN 0.452 nan 8.360 nan 0.000 0.452 67 R N 0.276 120.780 120.500 0.005 0.000 2.096 67 R HA -0.128 4.212 4.340 0.000 0.000 0.235 67 R C 2.256 178.566 176.300 0.016 0.000 1.127 67 R CA 1.532 57.638 56.100 0.010 0.000 0.968 67 R CB -0.161 30.143 30.300 0.007 0.000 0.861 67 R HN 0.064 nan 8.270 nan 0.000 0.440 68 M N 1.116 120.726 119.600 0.017 0.000 2.132 68 M HA -0.088 4.392 4.480 0.000 0.000 0.263 68 M C 1.589 177.917 176.300 0.046 0.000 1.065 68 M CA 1.798 57.113 55.300 0.026 0.000 1.122 68 M CB 0.032 32.645 32.600 0.022 0.000 1.365 68 M HN 0.009 nan 8.290 nan 0.000 0.411 69 K N -0.175 120.254 120.400 0.048 0.000 2.097 69 K HA -0.137 4.183 4.320 0.000 0.000 0.205 69 K C 1.570 178.224 176.600 0.090 0.000 1.050 69 K CA 1.461 57.798 56.287 0.083 0.000 0.938 69 K CB -0.339 32.204 32.500 0.071 0.000 0.718 69 K HN 0.365 nan 8.250 nan 0.000 0.442 70 D N 0.246 120.678 120.400 0.052 0.000 2.144 70 D HA -0.123 4.517 4.640 0.000 0.000 0.199 70 D C 1.834 178.149 176.300 0.026 0.000 0.984 70 D CA 1.314 55.334 54.000 0.033 0.000 0.834 70 D CB -0.391 40.421 40.800 0.019 0.000 0.955 70 D HN 0.136 nan 8.370 nan 0.000 0.465 71 T N 1.250 115.823 114.554 0.031 0.000 2.737 71 T HA -0.048 4.302 4.350 0.000 0.000 0.265 71 T C 2.249 176.975 174.700 0.043 0.000 1.038 71 T CA 0.559 62.676 62.100 0.028 0.000 1.144 71 T CB -0.269 68.614 68.868 0.025 0.000 0.866 71 T HN 0.115 nan 8.240 nan 0.000 0.434 72 L N 0.554 121.824 121.223 0.077 0.000 2.046 72 L HA -0.078 4.262 4.340 0.000 0.000 0.208 72 L C 2.855 179.774 176.870 0.082 0.000 1.077 72 L CA 1.400 56.313 54.840 0.122 0.000 0.747 72 L CB -0.564 41.609 42.059 0.190 0.000 0.896 72 L HN 0.177 nan 8.230 nan 0.000 0.432 73 R N 0.506 121.009 120.500 0.006 0.000 2.073 73 R HA -0.215 4.125 4.340 0.000 0.000 0.234 73 R C 2.308 178.521 176.300 -0.145 0.000 1.134 73 R CA 1.811 57.740 56.100 -0.285 0.000 0.952 73 R CB -0.268 29.900 30.300 -0.219 0.000 0.850 73 R HN 0.226 nan 8.270 nan 0.000 0.433 74 I N 0.920 121.454 120.570 -0.061 0.000 2.439 74 I HA -0.182 3.988 4.170 0.000 0.000 0.251 74 I C 2.059 178.150 176.117 -0.043 0.000 1.139 74 I CA 1.836 63.105 61.300 -0.052 0.000 1.438 74 I CB -0.095 37.886 38.000 -0.031 0.000 1.085 74 I HN 0.388 nan 8.210 nan 0.000 0.427 75 T N -2.355 112.195 114.554 -0.008 0.000 3.023 75 T HA -0.191 4.159 4.350 0.000 0.000 0.266 75 T C 1.947 176.645 174.700 -0.003 0.000 1.093 75 T CA 1.066 63.167 62.100 0.001 0.000 1.129 75 T CB -0.880 68.010 68.868 0.036 0.000 0.899 75 T HN 0.464 nan 8.240 nan 0.000 0.491 76 Y N 2.152 122.404 120.300 -0.080 0.000 2.163 76 Y HA 0.120 4.670 4.550 -0.000 0.000 0.288 76 Y C 1.949 177.790 175.900 -0.099 0.000 1.136 76 Y CA 0.975 59.020 58.100 -0.092 0.000 1.147 76 Y CB -0.521 37.841 38.460 -0.164 0.000 0.987 76 Y HN 0.165 nan 8.280 nan 0.000 0.509 77 L N -0.234 120.794 121.223 -0.325 0.000 2.141 77 L HA -0.150 4.190 4.340 0.000 0.000 0.209 77 L C 2.225 178.937 176.870 -0.264 0.000 1.094 77 L CA 1.776 56.407 54.840 -0.349 0.000 0.763 77 L CB -0.822 41.143 42.059 -0.157 0.000 0.908 77 L HN 0.388 nan 8.230 nan 0.000 0.437 78 T N -4.184 110.264 114.554 -0.177 0.000 3.129 78 T HA 0.049 4.399 4.350 0.000 0.000 0.251 78 T C 0.589 175.214 174.700 -0.124 0.000 1.117 78 T CA -0.175 61.850 62.100 -0.124 0.000 1.034 78 T CB -0.154 68.668 68.868 -0.075 0.000 0.968 78 T HN 0.388 nan 8.240 nan 0.000 0.526 79 E N 0.785 120.882 120.200 -0.171 0.000 2.389 79 E HA -0.144 4.206 4.350 0.000 0.000 0.243 79 E C -0.808 175.765 176.600 -0.045 0.000 1.154 79 E CA 0.380 56.708 56.400 -0.121 0.000 0.723 79 E CB -2.327 27.305 29.700 -0.113 0.000 1.261 79 E HN 0.514 nan 8.360 nan 0.000 0.390 80 T N 1.291 115.828 114.554 -0.027 0.000 2.832 80 T HA 0.188 4.538 4.350 0.000 0.000 0.296 80 T C 0.452 175.176 174.700 0.040 0.000 0.968 80 T CA -0.406 61.695 62.100 0.002 0.000 1.107 80 T CB 0.888 69.756 68.868 -0.000 0.000 0.916 80 T HN 0.064 nan 8.240 nan 0.000 0.517 81 K N 2.869 123.292 120.400 0.039 0.000 2.350 81 K HA 0.245 4.565 4.320 0.000 0.000 0.279 81 K C -0.122 176.507 176.600 0.049 0.000 1.027 81 K CA -0.529 55.792 56.287 0.057 0.000 0.969 81 K CB 0.478 32.998 32.500 0.033 0.000 0.954 81 K HN 0.358 nan 8.250 nan 0.000 0.474 82 I N 2.679 123.288 120.570 0.065 0.000 2.353 82 I HA 0.004 4.174 4.170 0.000 0.000 0.293 82 I C 1.092 177.187 176.117 -0.037 0.000 0.992 82 I CA -0.190 61.127 61.300 0.028 0.000 1.268 82 I CB 1.224 39.264 38.000 0.065 0.000 1.387 82 I HN 0.710 nan 8.210 nan 0.000 0.478 83 D N 5.370 125.744 120.400 -0.043 0.000 2.214 83 D HA 0.051 4.692 4.640 0.000 0.000 0.217 83 D C 0.242 176.494 176.300 -0.080 0.000 0.973 83 D CA 1.596 55.564 54.000 -0.053 0.000 0.880 83 D CB 0.661 41.441 40.800 -0.035 0.000 1.031 83 D HN 0.477 nan 8.370 nan 0.000 0.468 84 K N -0.512 119.838 120.400 -0.083 0.000 2.482 84 K HA 0.566 4.886 4.320 0.000 0.000 0.257 84 K C -1.178 175.346 176.600 -0.126 0.000 0.969 84 K CA -0.778 55.455 56.287 -0.091 0.000 0.842 84 K CB 2.638 35.101 32.500 -0.061 0.000 1.359 84 K HN -0.014 nan 8.250 nan 0.000 0.441 85 L N 0.982 122.118 121.223 -0.146 0.000 2.381 85 L HA 0.500 4.840 4.340 0.000 0.000 0.268 85 L C -0.868 175.928 176.870 -0.123 0.000 0.997 85 L CA -1.059 53.660 54.840 -0.202 0.000 0.818 85 L CB 2.054 43.855 42.059 -0.429 0.000 1.310 85 L HN 0.682 nan 8.230 nan 0.000 0.416 86 c N 4.472 122.979 118.600 -0.156 0.000 2.281 86 c HA 0.806 5.376 4.570 0.000 0.000 0.325 86 c C -0.083 173.867 174.090 -0.233 0.000 1.282 86 c CA -0.443 55.789 56.329 -0.161 0.000 1.640 86 c CB 0.100 42.486 42.510 -0.206 0.000 2.288 86 c HN 0.592 nan 8.230 nan 0.000 0.507 87 V N 4.335 124.166 119.914 -0.138 0.000 2.823 87 V HA 0.690 4.810 4.120 0.000 0.000 0.312 87 V C -0.732 175.305 176.094 -0.094 0.000 1.072 87 V CA -0.873 61.371 62.300 -0.094 0.000 0.937 87 V CB 1.599 33.512 31.823 0.151 0.000 1.013 87 V HN 0.920 nan 8.190 nan 0.000 0.430 88 W N 3.655 125.012 121.300 0.095 0.000 2.311 88 W HA 0.335 4.995 4.660 -0.000 0.000 0.310 88 W C 0.524 177.112 176.519 0.114 0.000 1.274 88 W CA -0.112 57.285 57.345 0.088 0.000 1.215 88 W CB 1.232 30.726 29.460 0.055 0.000 1.227 88 W HN 1.009 nan 8.180 nan 0.000 0.523 89 N N 1.349 120.234 118.700 0.308 0.000 2.251 89 N HA -0.128 4.612 4.740 0.000 0.000 0.217 89 N C 0.211 175.825 175.510 0.174 0.000 1.124 89 N CA -0.038 53.149 53.050 0.229 0.000 0.843 89 N CB -0.543 38.063 38.487 0.198 0.000 1.024 89 N HN 0.278 nan 8.380 nan 0.000 0.501 90 N N -0.172 118.637 118.700 0.183 0.000 2.279 90 N HA 0.139 4.879 4.740 0.000 0.000 0.226 90 N C -0.665 174.896 175.510 0.085 0.000 1.126 90 N CA -0.068 53.049 53.050 0.112 0.000 0.846 90 N CB 0.386 38.929 38.487 0.094 0.000 1.050 90 N HN -0.060 nan 8.380 nan 0.000 0.502 91 K N -0.597 119.868 120.400 0.109 0.000 2.469 91 K HA 0.541 4.861 4.320 0.000 0.000 0.254 91 K C -1.282 175.363 176.600 0.075 0.000 0.939 91 K CA -0.372 55.964 56.287 0.082 0.000 0.812 91 K CB 2.041 34.608 32.500 0.113 0.000 1.301 91 K HN -0.072 nan 8.250 nan 0.000 0.433 92 T N 3.715 118.294 114.554 0.042 0.000 2.840 92 T HA 0.463 4.813 4.350 0.000 0.000 0.287 92 T C -2.382 172.322 174.700 0.006 0.000 0.991 92 T CA -1.333 60.779 62.100 0.019 0.000 0.964 92 T CB 1.246 70.119 68.868 0.009 0.000 0.954 92 T HN 0.440 nan 8.240 nan 0.000 0.438 93 P HA 0.103 nan 4.420 nan 0.000 0.270 93 P C -0.157 177.166 177.300 0.039 0.000 1.227 93 P CA -0.383 62.697 63.100 -0.033 0.000 0.788 93 P CB 0.547 32.199 31.700 -0.080 0.000 0.926 94 N N -0.337 118.394 118.700 0.052 0.000 2.353 94 N HA 0.070 4.810 4.740 0.000 0.000 0.248 94 N C 0.247 175.927 175.510 0.283 0.000 1.240 94 N CA 0.170 53.339 53.050 0.199 0.000 0.862 94 N CB 0.189 38.836 38.487 0.267 0.000 1.086 94 N HN 0.365 nan 8.380 nan 0.000 0.453 95 S N 2.383 118.268 115.700 0.309 0.000 2.457 95 S HA 0.333 4.803 4.470 0.000 0.000 0.289 95 S C -0.129 174.654 174.600 0.305 0.000 1.163 95 S CA -0.860 57.539 58.200 0.332 0.000 1.078 95 S CB 0.266 63.697 63.200 0.385 0.000 0.987 95 S HN 0.329 nan 8.310 nan 0.000 0.482 96 I N 4.851 125.535 120.570 0.190 0.000 2.471 96 I HA 0.212 4.382 4.170 0.000 0.000 0.286 96 I C 1.176 177.267 176.117 -0.042 0.000 1.079 96 I CA -0.177 61.133 61.300 0.016 0.000 1.398 96 I CB 1.110 39.105 38.000 -0.009 0.000 1.403 96 I HN 0.878 nan 8.210 nan 0.000 0.530 97 A N 5.400 128.007 122.820 -0.354 0.000 2.035 97 A HA 0.714 5.034 4.320 0.000 0.000 0.208 97 A C 0.826 178.214 177.584 -0.327 0.000 1.206 97 A CA 0.759 52.411 52.037 -0.640 0.000 0.773 97 A CB 0.264 18.447 19.000 -1.363 0.000 0.878 97 A HN 0.755 nan 8.150 nan 0.000 0.469 98 A N -1.168 121.503 122.820 -0.248 0.000 2.601 98 A HA 0.683 5.003 4.320 0.000 0.000 0.291 98 A C -1.329 176.179 177.584 -0.126 0.000 1.075 98 A CA -0.209 51.737 52.037 -0.152 0.000 0.671 98 A CB 0.618 19.533 19.000 -0.142 0.000 1.277 98 A HN 0.759 nan 8.150 nan 0.000 0.417 99 I N 0.670 121.189 120.570 -0.084 0.000 2.769 99 I HA 0.742 4.912 4.170 0.000 0.000 0.298 99 I C -0.534 175.553 176.117 -0.051 0.000 1.128 99 I CA -0.277 60.980 61.300 -0.073 0.000 1.031 99 I CB 2.314 40.286 38.000 -0.046 0.000 1.235 99 I HN 1.030 nan 8.210 nan 0.000 0.423 100 S N 7.453 123.124 115.700 -0.049 0.000 2.549 100 S HA 0.822 5.292 4.470 0.000 0.000 0.280 100 S C -0.805 173.779 174.600 -0.026 0.000 1.109 100 S CA -0.852 57.328 58.200 -0.033 0.000 0.905 100 S CB 1.958 65.137 63.200 -0.034 0.000 1.081 100 S HN 0.717 nan 8.310 nan 0.000 0.477 101 M N 0.999 120.589 119.600 -0.016 0.000 2.550 101 M HA 0.762 5.242 4.480 0.000 0.000 0.292 101 M C -1.472 174.823 176.300 -0.009 0.000 1.221 101 M CA -0.806 54.488 55.300 -0.010 0.000 0.873 101 M CB 2.286 34.886 32.600 0.000 0.000 1.727 101 M HN 0.919 nan 8.290 nan 0.000 0.459 102 K N 0.753 121.148 120.400 -0.008 0.000 2.555 102 K HA 0.747 5.067 4.320 0.000 0.000 0.279 102 K C -1.821 174.776 176.600 -0.006 0.000 0.986 102 K CA -0.862 55.420 56.287 -0.008 0.000 0.880 102 K CB 2.176 34.670 32.500 -0.010 0.000 1.474 102 K HN 0.982 nan 8.250 nan 0.000 0.433 103 N N 0.000 118.697 118.700 -0.006 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 103 N CB 0.000 38.484 38.487 -0.004 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667