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 1aps_1_A DATA FIRST_RESID 1 DATA SEQUENCE STARPLKSVD YEVFGRVQGV CFRMYAEDEA RKIGVVGWVK NTSKGTVTGQ DATA SEQUENCE VQGPEEKVNS MKSWLSKVGS PSSRIDRTNF SNEKTISKLE YSNFSVRY 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.611 174.600 0.018 0.000 1.055 1 S CA 0.000 58.210 58.200 0.017 0.000 1.107 1 S CB 0.000 63.208 63.200 0.014 0.000 0.593 2 T N -2.587 111.977 114.554 0.017 0.000 2.778 2 T HA -0.261 nan 4.350 nan 0.000 0.269 2 T C 1.069 175.777 174.700 0.014 0.000 1.050 2 T CA 2.581 64.691 62.100 0.016 0.000 1.137 2 T CB -0.474 68.402 68.868 0.015 0.000 0.860 2 T HN 0.354 8.603 8.240 0.016 0.000 0.468 3 A N 1.822 124.650 122.820 0.013 0.000 2.084 3 A HA -0.214 nan 4.320 nan 0.000 0.221 3 A C 0.296 177.887 177.584 0.012 0.000 1.161 3 A CA 1.365 53.408 52.037 0.011 0.000 0.653 3 A CB 0.213 19.218 19.000 0.010 0.000 0.802 3 A HN -0.196 7.948 8.150 0.012 0.014 0.457 4 R N -1.694 118.814 120.500 0.014 0.000 2.207 4 R HA 0.292 nan 4.340 nan 0.000 0.334 4 R C -2.081 174.229 176.300 0.017 0.000 1.013 4 R CA -3.434 52.676 56.100 0.016 0.000 0.858 4 R CB -0.057 30.254 30.300 0.018 0.000 1.094 4 R HN -0.357 7.876 8.270 0.015 0.047 0.457 5 P HA 0.036 nan 4.420 nan 0.000 0.232 5 P C -2.023 175.289 177.300 0.020 0.000 1.738 5 P CA 0.233 63.342 63.100 0.015 0.000 0.948 5 P CB -1.238 30.468 31.700 0.010 0.000 1.943 6 L N 1.097 122.336 121.223 0.026 0.000 2.345 6 L HA 0.372 nan 4.340 nan 0.000 0.274 6 L C -2.087 174.808 176.870 0.042 0.000 0.999 6 L CA -0.229 54.633 54.840 0.036 0.000 0.849 6 L CB 2.165 44.249 42.059 0.041 0.000 1.220 6 L HN 0.228 8.385 8.230 0.026 0.088 0.422 7 K N 5.306 125.732 120.400 0.043 0.000 2.316 7 K HA 0.491 nan 4.320 nan 0.000 0.267 7 K C -1.224 175.413 176.600 0.061 0.000 1.025 7 K CA -1.706 54.607 56.287 0.044 0.000 0.896 7 K CB 1.777 34.294 32.500 0.029 0.000 1.124 7 K HN 0.605 8.867 8.250 0.044 0.014 0.451 8 S N 6.631 122.371 115.700 0.066 0.000 2.411 8 S HA 0.327 nan 4.470 nan 0.000 0.304 8 S C -0.974 173.662 174.600 0.060 0.000 1.098 8 S CA -0.942 57.304 58.200 0.077 0.000 1.068 8 S CB -0.506 62.747 63.200 0.088 0.000 1.032 8 S HN 0.082 8.428 8.310 0.059 0.000 0.511 9 V N 5.689 125.647 119.914 0.074 0.000 2.547 9 V HA 0.552 nan 4.120 nan 0.000 0.299 9 V C -1.447 174.702 176.094 0.091 0.000 1.040 9 V CA -1.053 61.299 62.300 0.087 0.000 0.913 9 V CB 2.689 34.578 31.823 0.110 0.000 0.992 9 V HN 1.058 9.201 8.190 0.091 0.102 0.449 10 D N 4.587 125.022 120.400 0.059 0.000 2.185 10 D HA 0.814 nan 4.640 nan 0.000 0.247 10 D C -1.605 174.729 176.300 0.057 0.000 1.027 10 D CA -0.601 53.382 54.000 -0.029 0.000 0.861 10 D CB 3.452 44.167 40.800 -0.141 0.000 1.202 10 D HN 0.302 8.707 8.370 0.058 0.000 0.453 11 Y N -1.331 118.898 120.300 -0.119 0.000 2.562 11 Y HA 0.837 nan 4.550 nan 0.000 0.343 11 Y C -2.665 173.038 175.900 -0.328 0.000 1.025 11 Y CA -2.782 55.190 58.100 -0.214 0.000 1.082 11 Y CB 3.357 41.694 38.460 -0.206 0.000 1.264 11 Y HN 0.101 8.155 8.280 -0.377 0.000 0.478 12 E N 0.110 120.112 120.200 -0.330 0.000 2.281 12 E HA 0.433 nan 4.350 nan 0.000 0.266 12 E C -1.950 174.310 176.600 -0.567 0.000 0.893 12 E CA -1.172 54.900 56.400 -0.547 0.000 0.798 12 E CB 3.861 33.159 29.700 -0.670 0.000 1.245 12 E HN 0.400 8.597 8.360 -0.271 0.000 0.410 13 V N 6.529 126.153 119.914 -0.483 0.000 2.432 13 V HA 0.354 nan 4.120 nan 0.000 0.271 13 V C 0.093 175.931 176.094 -0.427 0.000 1.046 13 V CA -0.335 61.749 62.300 -0.359 0.000 0.945 13 V CB 0.104 31.722 31.823 -0.342 0.000 0.992 13 V HN 1.080 8.892 8.190 -0.446 0.110 0.471 14 F N 7.591 127.467 119.950 -0.124 0.000 2.626 14 F HA 0.102 nan 4.527 nan 0.000 0.353 14 F C -0.079 175.679 175.800 -0.070 0.000 1.230 14 F CA -1.083 56.862 58.000 -0.092 0.000 1.298 14 F CB -1.362 37.590 39.000 -0.080 0.000 1.670 14 F HN 0.917 9.213 8.300 0.169 0.105 0.633 15 G N 1.097 109.891 108.800 -0.009 0.000 3.209 15 G HA2 0.083 nan 3.960 nan 0.000 0.274 15 G HA3 0.083 nan 3.960 nan 0.000 0.274 15 G C -0.095 174.811 174.900 0.010 0.000 0.850 15 G CA -0.907 44.191 45.100 -0.003 0.000 1.907 15 G HN 0.018 8.176 8.290 -0.114 0.063 0.591 16 R N 5.215 125.741 120.500 0.044 0.000 2.191 16 R HA -0.378 nan 4.340 nan 0.000 0.248 16 R C 0.187 176.498 176.300 0.018 0.000 1.127 16 R CA 2.599 58.724 56.100 0.041 0.000 0.943 16 R CB -0.156 30.168 30.300 0.039 0.000 0.891 16 R HN -0.550 7.715 8.270 0.067 0.045 0.439 17 V N -2.468 117.454 119.914 0.013 0.000 2.320 17 V HA 0.277 nan 4.120 nan 0.000 0.257 17 V C -0.485 175.613 176.094 0.007 0.000 0.996 17 V CA -1.316 60.989 62.300 0.008 0.000 0.928 17 V CB -1.677 30.151 31.823 0.008 0.000 1.169 17 V HN -0.180 8.019 8.190 0.016 0.000 0.475 18 Q N 2.057 121.858 119.800 0.002 0.000 1.520 18 Q HA -0.355 nan 4.340 nan 0.000 0.380 18 Q C 1.607 177.613 176.000 0.010 0.000 0.930 18 Q CA 1.379 57.184 55.803 0.003 0.000 0.725 18 Q CB -0.123 28.619 28.738 0.007 0.000 4.230 18 Q HN 0.136 8.404 8.270 -0.003 0.000 0.635 19 G N -4.266 104.545 108.800 0.017 0.000 2.507 19 G HA2 -0.376 nan 3.960 nan 0.000 0.240 19 G HA3 -0.376 nan 3.960 nan 0.000 0.240 19 G C -0.644 174.276 174.900 0.032 0.000 1.119 19 G CA 1.083 46.196 45.100 0.022 0.000 0.664 19 G HN 0.206 8.507 8.290 0.018 0.000 0.516 20 V N 0.408 120.342 119.914 0.033 0.000 2.500 20 V HA -0.110 nan 4.120 nan 0.000 0.267 20 V C 0.275 176.431 176.094 0.104 0.000 0.977 20 V CA -1.221 61.113 62.300 0.056 0.000 1.151 20 V CB -2.089 29.752 31.823 0.029 0.000 1.013 20 V HN -0.330 7.768 8.190 0.021 0.104 0.467 21 C N 9.799 129.163 119.300 0.106 0.000 2.298 21 C HA 0.035 nan 4.460 nan 0.000 0.451 21 C C -0.587 174.519 174.990 0.194 0.000 1.028 21 C CA -0.114 58.982 59.018 0.130 0.000 1.324 21 C CB -2.117 25.667 27.740 0.073 0.000 1.534 21 C HN 0.315 8.589 8.230 0.074 0.000 0.528 22 F N 4.159 124.160 119.950 0.085 0.000 2.367 22 F HA -0.120 nan 4.527 nan 0.000 0.298 22 F C -0.586 175.356 175.800 0.237 0.000 1.094 22 F CA 2.390 60.482 58.000 0.153 0.000 1.409 22 F CB 1.241 40.321 39.000 0.134 0.000 1.064 22 F HN -0.396 8.057 8.300 0.372 0.070 0.528 23 R N -2.803 117.901 120.500 0.341 0.000 2.817 23 R HA -0.353 nan 4.340 nan 0.000 0.264 23 R C 1.239 177.654 176.300 0.191 0.000 1.009 23 R CA 1.442 57.692 56.100 0.250 0.000 1.133 23 R CB -0.182 30.243 30.300 0.208 0.000 1.013 23 R HN -0.292 8.187 8.270 0.348 0.000 0.453 24 M N -1.204 118.499 119.600 0.172 0.000 2.760 24 M HA -0.567 nan 4.480 nan 0.000 0.130 24 M C 0.995 177.381 176.300 0.143 0.000 0.719 24 M CA 3.259 58.646 55.300 0.144 0.000 0.496 24 M CB -2.220 30.454 32.600 0.123 0.000 1.854 24 M HN 0.501 9.285 8.290 0.181 -0.385 0.250 25 Y N 0.227 120.536 120.300 0.016 0.000 2.040 25 Y HA -0.569 nan 4.550 nan 0.000 0.275 25 Y C 0.967 176.899 175.900 0.054 0.000 1.171 25 Y CA 4.084 62.190 58.100 0.010 0.000 1.123 25 Y CB -0.141 38.309 38.460 -0.017 0.000 0.963 25 Y HN -0.331 8.042 8.280 0.275 0.072 0.493 26 A N -2.895 119.853 122.820 -0.120 0.000 1.842 26 A HA -0.483 nan 4.320 nan 0.000 0.217 26 A C 1.766 179.386 177.584 0.060 0.000 1.206 26 A CA 3.632 55.544 52.037 -0.210 0.000 0.630 26 A CB -1.279 17.511 19.000 -0.351 0.000 0.839 26 A HN -0.155 7.944 8.150 -0.086 0.000 0.447 27 E N -0.555 119.785 120.200 0.233 0.000 2.082 27 E HA -0.513 nan 4.350 nan 0.000 0.215 27 E C 2.401 179.065 176.600 0.107 0.000 1.048 27 E CA 3.686 60.245 56.400 0.266 0.000 0.869 27 E CB -0.545 29.279 29.700 0.207 0.000 0.773 27 E HN 0.205 8.720 8.360 0.258 0.000 0.466 28 D N -0.938 119.475 120.400 0.021 0.000 2.084 28 D HA -0.262 nan 4.640 nan 0.000 0.194 28 D C 2.805 179.002 176.300 -0.171 0.000 0.990 28 D CA 3.911 57.881 54.000 -0.050 0.000 0.826 28 D CB -0.096 40.679 40.800 -0.041 0.000 0.971 28 D HN 0.072 8.464 8.370 0.037 0.000 0.453 29 E N 0.003 119.999 120.200 -0.341 0.000 2.106 29 E HA -0.301 nan 4.350 nan 0.000 0.192 29 E C 2.311 178.529 176.600 -0.637 0.000 0.984 29 E CA 2.637 58.634 56.400 -0.672 0.000 0.806 29 E CB 0.025 28.942 29.700 -1.305 0.000 0.750 29 E HN -0.538 7.632 8.360 -0.316 0.000 0.458 30 A N -0.196 122.401 122.820 -0.371 0.000 1.902 30 A HA -0.279 nan 4.320 nan 0.000 0.217 30 A C 1.703 179.249 177.584 -0.064 0.000 1.181 30 A CA 3.312 55.265 52.037 -0.139 0.000 0.623 30 A CB -0.872 18.041 19.000 -0.144 0.000 0.818 30 A HN 0.596 8.603 8.150 -0.239 0.000 0.443 31 R N -1.312 119.172 120.500 -0.027 0.000 2.094 31 R HA -0.354 nan 4.340 nan 0.000 0.239 31 R C 2.871 179.135 176.300 -0.060 0.000 1.137 31 R CA 3.406 59.503 56.100 -0.005 0.000 0.943 31 R CB -0.067 30.238 30.300 0.010 0.000 0.850 31 R HN -0.000 8.267 8.270 -0.005 0.000 0.433 32 K N -0.358 119.965 120.400 -0.130 0.000 2.057 32 K HA -0.244 nan 4.320 nan 0.000 0.207 32 K C 2.128 178.638 176.600 -0.150 0.000 1.049 32 K CA 2.424 58.621 56.287 -0.149 0.000 0.931 32 K CB -0.555 31.820 32.500 -0.208 0.000 0.714 32 K HN -0.510 7.642 8.250 -0.165 0.000 0.440 33 I N -4.720 115.735 120.570 -0.191 0.000 2.361 33 I HA -0.239 nan 4.170 nan 0.000 0.251 33 I C 0.536 176.612 176.117 -0.068 0.000 1.133 33 I CA 0.973 62.186 61.300 -0.144 0.000 1.413 33 I CB -0.380 37.526 38.000 -0.157 0.000 1.073 33 I HN 0.158 8.101 8.210 -0.269 0.106 0.424 34 G N -2.629 106.147 108.800 -0.041 0.000 2.215 34 G HA2 -0.296 nan 3.960 nan 0.000 0.198 34 G HA3 -0.296 nan 3.960 nan 0.000 0.198 34 G C -0.923 173.999 174.900 0.036 0.000 1.047 34 G CA -0.284 44.816 45.100 -0.000 0.000 0.747 34 G HN -0.562 7.535 8.290 -0.054 0.161 0.495 35 V N -6.914 113.034 119.914 0.058 0.000 2.960 35 V HA 0.786 nan 4.120 nan 0.000 0.315 35 V C -1.808 174.413 176.094 0.212 0.000 1.087 35 V CA -2.466 59.904 62.300 0.117 0.000 0.982 35 V CB 3.084 34.966 31.823 0.098 0.000 1.039 35 V HN -0.265 7.841 8.190 0.036 0.105 0.437 36 V N 1.726 121.802 119.914 0.270 0.000 3.001 36 V HA 0.766 nan 4.120 nan 0.000 0.314 36 V C -1.156 175.159 176.094 0.368 0.000 1.099 36 V CA -2.041 60.449 62.300 0.316 0.000 0.989 36 V CB 3.653 35.631 31.823 0.258 0.000 1.040 36 V HN 0.797 9.130 8.190 0.239 0.000 0.434 37 G N 1.506 110.420 108.800 0.190 0.000 2.292 37 G HA2 0.299 nan 3.960 nan 0.000 0.194 37 G HA3 0.299 nan 3.960 nan 0.000 0.194 37 G C -2.538 171.991 174.900 -0.617 0.000 1.329 37 G CA 0.658 45.656 45.100 -0.169 0.000 1.100 37 G HN 0.480 8.798 8.290 0.159 0.068 0.470 38 W N -3.938 116.638 121.300 -1.206 0.000 2.982 38 W HA 0.618 nan 4.660 nan 0.000 0.344 38 W C -2.415 173.627 176.519 -0.795 0.000 1.215 38 W CA -1.024 55.556 57.345 -1.275 0.000 1.182 38 W CB 1.371 29.897 29.460 -1.557 0.000 1.437 38 W HN 0.479 8.108 8.180 -0.918 0.000 0.570 39 V N 0.133 119.962 119.914 -0.142 0.000 2.483 39 V HA 0.447 nan 4.120 nan 0.000 0.295 39 V C -1.673 174.539 176.094 0.197 0.000 1.035 39 V CA -1.533 60.848 62.300 0.135 0.000 0.896 39 V CB 1.354 33.360 31.823 0.305 0.000 0.986 39 V HN 0.361 8.420 8.190 -0.219 0.000 0.447 40 K N 6.364 126.807 120.400 0.071 0.000 2.425 40 K HA 0.445 nan 4.320 nan 0.000 0.259 40 K C -2.239 174.365 176.600 0.008 0.000 0.978 40 K CA -1.682 54.686 56.287 0.135 0.000 0.883 40 K CB 2.197 34.745 32.500 0.079 0.000 1.110 40 K HN 0.914 8.966 8.250 -0.137 0.117 0.436 41 N N 5.107 123.843 118.700 0.060 0.000 2.414 41 N HA 0.111 nan 4.740 nan 0.000 0.256 41 N C -0.616 174.899 175.510 0.007 0.000 1.029 41 N CA -0.327 52.737 53.050 0.024 0.000 0.948 41 N CB 0.293 38.814 38.487 0.056 0.000 1.102 41 N HN 0.249 8.697 8.380 0.113 0.000 0.496 42 T N 0.291 114.828 114.554 -0.029 0.000 2.884 42 T HA 0.339 nan 4.350 nan 0.000 0.277 42 T C 1.840 176.529 174.700 -0.019 0.000 0.976 42 T CA -1.718 60.364 62.100 -0.030 0.000 0.956 42 T CB 1.353 70.183 68.868 -0.063 0.000 1.113 42 T HN -0.108 8.098 8.240 -0.056 0.000 0.554 43 S N 0.039 115.729 115.700 -0.017 0.000 2.353 43 S HA -0.233 nan 4.470 nan 0.000 0.222 43 S C 0.663 175.255 174.600 -0.013 0.000 1.035 43 S CA 2.534 60.727 58.200 -0.011 0.000 1.025 43 S CB -0.012 63.182 63.200 -0.009 0.000 0.902 43 S HN 0.378 8.676 8.310 -0.019 0.000 0.440 44 K N 1.499 121.885 120.400 -0.022 0.000 3.109 44 K HA 0.237 nan 4.320 nan 0.000 0.214 44 K C -0.466 176.114 176.600 -0.034 0.000 1.196 44 K CA -1.169 55.106 56.287 -0.020 0.000 1.115 44 K CB -0.540 31.953 32.500 -0.012 0.000 1.103 44 K HN -0.259 7.974 8.250 -0.028 0.000 0.467 45 G N 0.154 108.930 108.800 -0.040 0.000 2.205 45 G HA2 -0.451 nan 3.960 nan 0.000 0.269 45 G HA3 -0.451 nan 3.960 nan 0.000 0.269 45 G C -0.111 174.724 174.900 -0.108 0.000 0.977 45 G CA 1.114 46.183 45.100 -0.052 0.000 0.652 45 G HN -0.022 8.177 8.290 -0.032 0.072 0.539 46 T N -0.947 113.521 114.554 -0.145 0.000 3.333 46 T HA -0.125 nan 4.350 nan 0.000 0.240 46 T C 0.146 174.673 174.700 -0.288 0.000 0.961 46 T CA -0.583 61.360 62.100 -0.262 0.000 1.215 46 T CB -1.066 67.639 68.868 -0.272 0.000 1.031 46 T HN -0.372 7.698 8.240 -0.110 0.104 0.709 47 V N 8.097 127.826 119.914 -0.309 0.000 2.341 47 V HA -0.019 nan 4.120 nan 0.000 0.248 47 V C -0.628 175.171 176.094 -0.492 0.000 1.107 47 V CA 0.627 62.725 62.300 -0.336 0.000 1.069 47 V CB -1.893 29.716 31.823 -0.355 0.000 1.177 47 V HN 0.022 8.013 8.190 -0.290 0.024 0.492 48 T N 7.610 121.837 114.554 -0.545 0.000 2.893 48 T HA 0.874 nan 4.350 nan 0.000 0.281 48 T C -0.996 173.057 174.700 -1.079 0.000 1.027 48 T CA -2.050 59.531 62.100 -0.865 0.000 0.953 48 T CB 2.623 71.146 68.868 -0.574 0.000 1.434 48 T HN 0.155 8.164 8.240 -0.384 0.000 0.597 49 G N -0.580 107.512 108.800 -1.179 0.000 2.302 49 G HA2 -0.107 nan 3.960 nan 0.000 0.276 49 G HA3 -0.107 nan 3.960 nan 0.000 0.276 49 G C -3.242 171.075 174.900 -0.972 0.000 1.316 49 G CA 0.105 44.486 45.100 -1.197 0.000 0.988 49 G HN -0.361 7.333 8.290 -0.993 0.000 0.479 50 Q N -1.472 117.785 119.800 -0.906 0.000 2.340 50 Q HA 0.696 nan 4.340 nan 0.000 0.268 50 Q C -1.227 174.780 176.000 0.011 0.000 1.031 50 Q CA -1.162 54.342 55.803 -0.498 0.000 0.804 50 Q CB 3.951 32.213 28.738 -0.793 0.000 1.286 50 Q HN -0.165 7.481 8.270 -1.039 0.000 0.448 51 V N 5.369 125.405 119.914 0.203 0.000 2.326 51 V HA 0.432 nan 4.120 nan 0.000 0.281 51 V C -1.988 174.214 176.094 0.179 0.000 1.015 51 V CA -1.038 61.435 62.300 0.289 0.000 0.823 51 V CB 0.732 32.696 31.823 0.234 0.000 1.009 51 V HN 1.121 9.401 8.190 0.150 0.000 0.436 52 Q N 7.776 127.697 119.800 0.201 0.000 2.316 52 Q HA 0.754 nan 4.340 nan 0.000 0.264 52 Q C -1.783 174.310 176.000 0.155 0.000 0.987 52 Q CA -2.234 53.670 55.803 0.169 0.000 0.852 52 Q CB 3.818 32.681 28.738 0.208 0.000 1.287 52 Q HN 0.990 9.304 8.270 0.259 0.111 0.448 53 G N 3.379 112.244 108.800 0.107 0.000 2.632 53 G HA2 0.370 nan 3.960 nan 0.000 0.292 53 G HA3 0.370 nan 3.960 nan 0.000 0.292 53 G C -3.718 171.215 174.900 0.053 0.000 1.465 53 G CA -0.889 44.260 45.100 0.081 0.000 0.824 53 G HN -0.499 7.846 8.290 0.092 0.000 0.509 54 P HA 0.001 nan 4.420 nan 0.000 0.266 54 P C 0.009 177.318 177.300 0.015 0.000 1.195 54 P CA -0.428 62.688 63.100 0.026 0.000 0.768 54 P CB 0.482 32.195 31.700 0.021 0.000 0.838 55 E N 5.935 126.141 120.200 0.010 0.000 2.110 55 E HA -0.598 nan 4.350 nan 0.000 0.225 55 E C 1.431 178.026 176.600 -0.009 0.000 1.063 55 E CA 4.469 60.869 56.400 0.001 0.000 0.906 55 E CB -0.304 29.397 29.700 0.000 0.000 0.795 55 E HN 0.403 8.771 8.360 0.013 0.000 0.479 56 E N -2.275 117.920 120.200 -0.010 0.000 2.130 56 E HA -0.300 nan 4.350 nan 0.000 0.196 56 E C 2.271 178.858 176.600 -0.021 0.000 0.998 56 E CA 2.832 59.221 56.400 -0.017 0.000 0.806 56 E CB -1.384 28.307 29.700 -0.015 0.000 0.738 56 E HN 0.547 8.904 8.360 -0.006 0.000 0.459 57 K N -1.271 119.121 120.400 -0.014 0.000 2.062 57 K HA -0.143 nan 4.320 nan 0.000 0.205 57 K C 2.517 179.108 176.600 -0.014 0.000 1.051 57 K CA 2.696 58.974 56.287 -0.014 0.000 0.941 57 K CB 0.049 32.547 32.500 -0.002 0.000 0.719 57 K HN -0.436 7.789 8.250 -0.006 0.021 0.440 58 V N -3.188 116.720 119.914 -0.011 0.000 2.515 58 V HA -0.365 nan 4.120 nan 0.000 0.250 58 V C 1.670 177.720 176.094 -0.075 0.000 1.058 58 V CA 3.631 65.914 62.300 -0.027 0.000 1.064 58 V CB -1.348 30.469 31.823 -0.010 0.000 0.675 58 V HN -0.124 8.064 8.190 -0.003 0.000 0.461 59 N N 0.996 119.656 118.700 -0.066 0.000 2.069 59 N HA -0.400 nan 4.740 nan 0.000 0.191 59 N C 2.122 177.583 175.510 -0.082 0.000 1.031 59 N CA 3.479 56.478 53.050 -0.085 0.000 0.852 59 N CB -0.867 37.586 38.487 -0.056 0.000 1.018 59 N HN 0.087 8.440 8.380 -0.046 0.000 0.423 60 S N 0.646 116.318 115.700 -0.048 0.000 2.356 60 S HA -0.257 nan 4.470 nan 0.000 0.223 60 S C 2.059 176.677 174.600 0.030 0.000 1.032 60 S CA 3.278 61.465 58.200 -0.022 0.000 1.005 60 S CB -0.056 63.124 63.200 -0.034 0.000 0.867 60 S HN -0.379 7.906 8.310 -0.041 0.000 0.449 61 M N 0.893 120.512 119.600 0.031 0.000 2.108 61 M HA -0.336 nan 4.480 nan 0.000 0.261 61 M C 1.605 177.859 176.300 -0.077 0.000 1.066 61 M CA 2.758 58.118 55.300 0.100 0.000 1.107 61 M CB -0.222 32.390 32.600 0.019 0.000 1.356 61 M HN 0.005 8.295 8.290 0.001 0.000 0.406 62 K N -3.255 116.964 120.400 -0.303 0.000 2.057 62 K HA -0.247 nan 4.320 nan 0.000 0.206 62 K C 2.617 178.984 176.600 -0.388 0.000 1.050 62 K CA 2.741 58.571 56.287 -0.761 0.000 0.935 62 K CB 0.191 32.220 32.500 -0.786 0.000 0.715 62 K HN 0.091 8.189 8.250 -0.254 0.000 0.439 63 S N 0.187 115.803 115.700 -0.140 0.000 2.370 63 S HA -0.263 nan 4.470 nan 0.000 0.226 63 S C 0.620 175.292 174.600 0.121 0.000 1.033 63 S CA 3.317 61.516 58.200 -0.002 0.000 1.011 63 S CB 0.172 63.380 63.200 0.013 0.000 0.852 63 S HN -0.352 7.879 8.310 -0.132 0.000 0.457 64 W N -0.398 120.868 121.300 -0.057 0.000 1.966 64 W HA -0.066 nan 4.660 nan 0.000 0.367 64 W C 0.685 177.268 176.519 0.107 0.000 1.451 64 W CA 2.173 59.509 57.345 -0.015 0.000 1.538 64 W CB 0.910 30.302 29.460 -0.115 0.000 1.251 64 W HN 0.062 8.384 8.180 0.236 0.000 0.671 65 L N -4.172 116.601 121.223 -0.750 0.000 4.081 65 L HA -0.695 nan 4.340 nan 0.000 0.374 65 L C 1.371 178.218 176.870 -0.039 0.000 0.713 65 L CA 2.185 56.736 54.840 -0.481 0.000 2.809 65 L CB -1.867 40.006 42.059 -0.309 0.000 0.820 65 L HN 0.364 7.490 8.230 -1.840 0.000 0.697 66 S N -0.841 114.936 115.700 0.127 0.000 2.377 66 S HA -0.186 nan 4.470 nan 0.000 0.223 66 S C 0.852 175.529 174.600 0.128 0.000 1.030 66 S CA 1.802 60.089 58.200 0.145 0.000 0.970 66 S CB 0.424 63.759 63.200 0.225 0.000 0.830 66 S HN 0.021 8.374 8.310 0.231 0.096 0.473 67 K N 4.486 124.984 120.400 0.163 0.000 2.250 67 K HA -0.070 nan 4.320 nan 0.000 0.277 67 K C -1.494 175.272 176.600 0.276 0.000 1.091 67 K CA 0.119 56.541 56.287 0.226 0.000 1.046 67 K CB -0.861 31.827 32.500 0.313 0.000 0.982 67 K HN -0.788 7.566 8.250 0.172 0.000 0.429 68 V N 1.576 121.602 119.914 0.187 0.000 2.259 68 V HA 0.561 nan 4.120 nan 0.000 0.267 68 V C -0.192 175.939 176.094 0.061 0.000 1.051 68 V CA -2.970 59.408 62.300 0.129 0.000 0.830 68 V CB -0.959 30.902 31.823 0.063 0.000 1.080 68 V HN -0.231 8.042 8.190 0.139 0.000 0.467 69 G N 5.184 114.022 108.800 0.063 0.000 2.437 69 G HA2 0.209 nan 3.960 nan 0.000 0.319 69 G HA3 0.209 nan 3.960 nan 0.000 0.319 69 G C -2.126 172.404 174.900 -0.617 0.000 1.158 69 G CA -0.995 44.040 45.100 -0.108 0.000 0.899 69 G HN 0.175 8.682 8.290 0.361 0.000 0.502 70 S N -1.453 114.033 115.700 -0.356 0.000 2.521 70 S HA 0.439 nan 4.470 nan 0.000 0.295 70 S C -1.245 173.246 174.600 -0.181 0.000 1.098 70 S CA -2.985 55.030 58.200 -0.308 0.000 0.999 70 S CB 1.785 64.898 63.200 -0.144 0.000 1.034 70 S HN -0.252 7.953 8.310 -0.175 0.000 0.483 71 P HA 0.527 nan 4.420 nan 0.000 0.274 71 P C -1.113 176.180 177.300 -0.011 0.000 1.352 71 P CA -0.158 62.925 63.100 -0.028 0.000 0.947 71 P CB 1.172 32.886 31.700 0.024 0.000 1.437 72 S N -1.491 114.194 115.700 -0.026 0.000 6.368 72 S HA 0.026 nan 4.470 nan 0.000 0.099 72 S C -1.525 173.066 174.600 -0.015 0.000 1.212 72 S CA 1.174 59.369 58.200 -0.008 0.000 1.376 72 S CB 1.017 64.224 63.200 0.011 0.000 1.894 72 S HN 0.456 8.665 8.310 -0.055 0.068 0.547 73 S N 1.430 117.121 115.700 -0.015 0.000 2.739 73 S HA 0.380 nan 4.470 nan 0.000 0.306 73 S C -0.776 173.809 174.600 -0.025 0.000 1.115 73 S CA -1.181 57.013 58.200 -0.010 0.000 0.985 73 S CB 2.142 65.347 63.200 0.009 0.000 1.133 73 S HN -0.110 8.194 8.310 -0.009 0.000 0.541 74 R N -0.476 120.017 120.500 -0.011 0.000 2.347 74 R HA 0.124 nan 4.340 nan 0.000 0.304 74 R C -1.169 175.138 176.300 0.012 0.000 1.072 74 R CA -0.177 55.918 56.100 -0.009 0.000 0.980 74 R CB -0.085 30.216 30.300 0.001 0.000 0.986 74 R HN 0.379 8.647 8.270 -0.003 0.000 0.448 75 I N 5.172 125.752 120.570 0.018 0.000 2.349 75 I HA -0.159 nan 4.170 nan 0.000 0.302 75 I C -0.721 175.423 176.117 0.044 0.000 1.180 75 I CA -0.404 60.934 61.300 0.065 0.000 1.405 75 I CB -0.843 37.240 38.000 0.138 0.000 1.474 75 I HN 0.530 8.732 8.210 -0.013 0.000 0.632 76 D N 7.425 127.847 120.400 0.037 0.000 2.416 76 D HA -0.149 nan 4.640 nan 0.000 0.240 76 D C -1.104 175.241 176.300 0.076 0.000 1.250 76 D CA -0.949 53.077 54.000 0.044 0.000 0.967 76 D CB -0.976 39.847 40.800 0.039 0.000 1.059 76 D HN -0.200 8.184 8.370 0.033 0.005 0.512 77 R N 1.634 122.173 120.500 0.065 0.000 1.507 77 R HA -0.397 nan 4.340 nan 0.000 0.404 77 R C -2.257 174.118 176.300 0.126 0.000 1.291 77 R CA 0.742 56.896 56.100 0.089 0.000 1.082 77 R CB -0.588 29.755 30.300 0.071 0.000 3.235 77 R HN -0.270 7.987 8.270 0.045 0.040 0.491 78 T N 5.935 120.481 114.554 -0.012 0.000 2.791 78 T HA 0.314 nan 4.350 nan 0.000 0.288 78 T C -1.267 173.205 174.700 -0.380 0.000 0.999 78 T CA -0.699 61.267 62.100 -0.225 0.000 0.952 78 T CB 1.028 69.680 68.868 -0.360 0.000 0.938 78 T HN 0.149 8.380 8.240 -0.016 0.000 0.444 79 N N 5.542 124.085 118.700 -0.261 0.000 2.443 79 N HA 0.288 nan 4.740 nan 0.000 0.295 79 N C -1.758 173.525 175.510 -0.379 0.000 1.076 79 N CA -0.903 52.044 53.050 -0.173 0.000 0.919 79 N CB 3.302 41.907 38.487 0.196 0.000 1.176 79 N HN 0.551 8.859 8.380 -0.120 0.000 0.487 80 F N 2.375 122.371 119.950 0.076 0.000 2.359 80 F HA 0.345 nan 4.527 nan 0.000 0.369 80 F C -0.762 175.062 175.800 0.040 0.000 1.084 80 F CA -1.743 56.291 58.000 0.056 0.000 1.096 80 F CB 0.339 39.361 39.000 0.038 0.000 1.335 80 F HN 0.272 8.691 8.300 0.198 0.000 0.457 81 S N 3.500 119.292 115.700 0.152 0.000 2.595 81 S HA 0.128 nan 4.470 nan 0.000 0.281 81 S C -1.122 173.509 174.600 0.052 0.000 1.117 81 S CA -0.598 57.656 58.200 0.090 0.000 0.873 81 S CB 3.078 66.313 63.200 0.060 0.000 1.108 81 S HN 0.052 8.433 8.310 0.118 0.000 0.477 82 N N -1.077 117.646 118.700 0.039 0.000 2.411 82 N HA -0.298 nan 4.740 nan 0.000 0.286 82 N C -2.128 173.404 175.510 0.037 0.000 1.382 82 N CA 0.964 54.027 53.050 0.023 0.000 0.630 82 N CB -0.119 38.365 38.487 -0.005 0.000 0.904 82 N HN 0.334 8.738 8.380 0.040 0.000 0.516 83 E N 0.966 121.189 120.200 0.039 0.000 2.145 83 E HA 0.432 nan 4.350 nan 0.000 0.262 83 E C -1.408 175.210 176.600 0.031 0.000 0.883 83 E CA -0.832 55.592 56.400 0.040 0.000 0.748 83 E CB 1.204 30.927 29.700 0.039 0.000 1.140 83 E HN 0.034 8.415 8.360 0.034 0.000 0.417 84 K N 4.382 124.802 120.400 0.033 0.000 2.613 84 K HA 0.431 nan 4.320 nan 0.000 0.248 84 K C -1.240 175.381 176.600 0.034 0.000 0.959 84 K CA -1.303 55.002 56.287 0.030 0.000 0.855 84 K CB 1.938 34.455 32.500 0.029 0.000 1.143 84 K HN 0.597 8.870 8.250 0.037 0.000 0.437 85 T N 0.698 115.269 114.554 0.029 0.000 2.817 85 T HA 0.222 nan 4.350 nan 0.000 0.295 85 T C -0.025 174.693 174.700 0.030 0.000 0.958 85 T CA 0.524 62.642 62.100 0.029 0.000 1.157 85 T CB -0.841 68.040 68.868 0.022 0.000 0.898 85 T HN 0.147 8.402 8.240 0.025 0.000 0.536 86 I N 0.316 120.907 120.570 0.036 0.000 3.814 86 I HA 0.585 nan 4.170 nan 0.000 0.268 86 I C -2.252 173.884 176.117 0.033 0.000 1.133 86 I CA -2.546 58.776 61.300 0.036 0.000 1.236 86 I CB 2.847 40.874 38.000 0.045 0.000 1.379 86 I HN 0.653 8.886 8.210 0.039 0.000 0.463 87 S N -0.344 115.375 115.700 0.031 0.000 2.536 87 S HA 0.091 nan 4.470 nan 0.000 0.287 87 S C -0.815 173.803 174.600 0.030 0.000 1.101 87 S CA -0.804 57.413 58.200 0.027 0.000 0.950 87 S CB 1.152 64.364 63.200 0.020 0.000 1.056 87 S HN 0.056 8.386 8.310 0.033 0.000 0.481 88 K N 0.231 120.650 120.400 0.031 0.000 2.598 88 K HA -0.286 nan 4.320 nan 0.000 0.593 88 K C -0.913 175.716 176.600 0.049 0.000 2.574 88 K CA 0.973 57.280 56.287 0.033 0.000 1.992 88 K CB 0.194 32.705 32.500 0.020 0.000 2.737 88 K HN 0.247 8.515 8.250 0.029 0.000 0.172 89 L N 1.250 122.508 121.223 0.059 0.000 2.315 89 L HA 0.072 nan 4.340 nan 0.000 0.278 89 L C 0.563 177.479 176.870 0.076 0.000 1.088 89 L CA -0.037 54.861 54.840 0.096 0.000 0.899 89 L CB -0.237 41.888 42.059 0.109 0.000 1.277 89 L HN 0.351 8.611 8.230 0.050 0.000 0.431 90 E N 4.796 125.017 120.200 0.034 0.000 2.301 90 E HA -0.068 nan 4.350 nan 0.000 0.195 90 E C -1.052 175.302 176.600 -0.409 0.000 1.171 90 E CA 0.249 56.555 56.400 -0.157 0.000 1.142 90 E CB -0.641 28.928 29.700 -0.219 0.000 1.218 90 E HN 0.654 9.059 8.360 0.074 0.000 0.448 91 Y N -2.149 118.219 120.300 0.113 0.000 2.592 91 Y HA 0.059 nan 4.550 nan 0.000 0.334 91 Y C -0.877 175.088 175.900 0.110 0.000 1.136 91 Y CA -1.151 57.026 58.100 0.129 0.000 1.042 91 Y CB 3.496 42.068 38.460 0.186 0.000 1.325 91 Y HN -0.546 7.735 8.280 0.150 0.090 0.457 92 S N 2.317 118.190 115.700 0.288 0.000 3.065 92 S HA -0.052 nan 4.470 nan 0.000 0.311 92 S C -0.270 174.445 174.600 0.192 0.000 1.204 92 S CA -0.167 58.147 58.200 0.189 0.000 1.040 92 S CB -1.163 62.121 63.200 0.140 0.000 1.436 92 S HN 0.331 8.832 8.310 0.320 0.000 0.532 93 N N 1.417 120.232 118.700 0.192 0.000 6.420 93 N HA -0.442 nan 4.740 nan 0.000 0.404 93 N C -1.330 174.311 175.510 0.219 0.000 0.965 93 N CA 1.446 54.613 53.050 0.196 0.000 1.925 93 N CB 0.072 38.655 38.487 0.160 0.000 0.731 93 N HN -0.317 8.152 8.380 0.189 0.025 0.511 94 F N 1.659 121.681 119.950 0.120 0.000 2.466 94 F HA -0.008 nan 4.527 nan 0.000 0.363 94 F C -1.292 174.581 175.800 0.122 0.000 1.109 94 F CA 0.668 58.737 58.000 0.114 0.000 1.161 94 F CB 0.366 39.425 39.000 0.098 0.000 1.117 94 F HN -0.391 8.127 8.300 0.365 0.000 0.539 95 S N 6.221 121.829 115.700 -0.153 0.000 3.339 95 S HA 0.200 nan 4.470 nan 0.000 0.221 95 S C -1.445 173.188 174.600 0.054 0.000 1.059 95 S CA -1.419 56.802 58.200 0.034 0.000 1.365 95 S CB 2.846 66.111 63.200 0.108 0.000 1.065 95 S HN 0.011 8.048 8.310 -0.455 0.000 0.618 96 V N -8.200 111.816 119.914 0.171 0.000 3.438 96 V HA 0.367 nan 4.120 nan 0.000 0.298 96 V C -1.177 175.067 176.094 0.250 0.000 1.148 96 V CA -3.110 59.322 62.300 0.219 0.000 0.994 96 V CB 2.364 34.309 31.823 0.204 0.000 1.236 96 V HN -0.170 8.202 8.190 0.303 0.000 0.455 97 R N -1.010 119.644 120.500 0.258 0.000 2.347 97 R HA 0.230 nan 4.340 nan 0.000 0.304 97 R C -0.778 175.753 176.300 0.385 0.000 1.072 97 R CA 0.858 57.113 56.100 0.258 0.000 0.980 97 R CB -0.049 30.355 30.300 0.173 0.000 0.986 97 R HN 0.064 8.461 8.270 0.212 0.000 0.448 98 Y N 0.000 120.294 120.300 -0.009 0.000 2.660 98 Y HA 0.000 nan 4.550 nan 0.000 0.201 98 Y CA 0.000 58.007 58.100 -0.155 0.000 1.940 98 Y CB 0.000 38.126 38.460 -0.558 0.000 1.050 98 Y HN 0.000 8.353 8.280 0.305 0.110 0.758