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 2xux_1_X DATA FIRST_RESID 3 DATA SEQUENCE TAYDVILAPV LSEKAYAGFA EGKYTFWVHP KATKTEIKNA VETAFKVKVV DATA SEQUENCE KVNTLHVRGK KKRLGRYLGK RPDRKKAIVQ VAPGQKIEAL EG 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.757 174.700 0.095 0.000 1.109 3 T CA 0.000 62.122 62.100 0.036 0.000 1.349 3 T CB 0.000 68.879 68.868 0.018 0.000 0.612 4 A N -0.277 122.562 122.820 0.032 0.000 1.467 4 A HA -0.291 4.029 4.320 -0.000 0.000 0.224 4 A C 1.290 178.780 177.584 -0.155 0.000 0.419 4 A CA 2.416 54.429 52.037 -0.039 0.000 1.100 4 A CB -2.626 16.398 19.000 0.040 0.000 1.463 4 A HN 1.216 nan 8.150 nan 0.000 0.719 5 Y N 0.337 120.619 120.300 -0.029 0.000 2.301 5 Y HA 0.040 4.590 4.550 -0.000 0.000 0.295 5 Y C 2.141 178.022 175.900 -0.032 0.000 1.119 5 Y CA 0.974 59.053 58.100 -0.035 0.000 1.162 5 Y CB -0.231 38.199 38.460 -0.049 0.000 1.046 5 Y HN 0.468 nan 8.280 nan 0.000 0.538 6 D N 0.188 120.663 120.400 0.125 0.000 2.369 6 D HA -0.173 4.467 4.640 -0.000 0.000 0.213 6 D C 2.080 178.389 176.300 0.014 0.000 0.982 6 D CA 1.206 55.231 54.000 0.043 0.000 0.931 6 D CB -0.213 40.582 40.800 -0.008 0.000 0.889 6 D HN 0.221 nan 8.370 nan 0.000 0.487 7 V N 1.061 120.983 119.914 0.013 0.000 2.223 7 V HA -0.200 3.920 4.120 -0.000 0.000 0.244 7 V C 1.205 177.338 176.094 0.065 0.000 1.045 7 V CA 0.929 63.250 62.300 0.035 0.000 1.000 7 V CB -0.325 31.511 31.823 0.022 0.000 0.635 7 V HN 0.046 nan 8.190 nan 0.000 0.445 8 I N 0.309 120.893 120.570 0.022 0.000 2.588 8 I HA 0.077 4.247 4.170 -0.000 0.000 0.283 8 I C 0.897 177.023 176.117 0.015 0.000 1.119 8 I CA 0.817 62.099 61.300 -0.030 0.000 1.419 8 I CB 0.182 38.080 38.000 -0.170 0.000 1.394 8 I HN 0.049 nan 8.210 nan 0.000 0.562 9 L N 4.217 125.476 121.223 0.060 0.000 2.515 9 L HA 0.647 4.986 4.340 -0.000 0.000 0.202 9 L C 0.891 177.823 176.870 0.104 0.000 1.056 9 L CA 0.273 55.169 54.840 0.094 0.000 0.847 9 L CB -0.340 41.795 42.059 0.125 0.000 1.131 9 L HN 0.751 nan 8.230 nan 0.000 0.484 10 A N -0.611 122.323 122.820 0.190 0.000 2.524 10 A HA 0.824 5.144 4.320 -0.000 0.000 0.303 10 A C -2.830 175.008 177.584 0.424 0.000 1.195 10 A CA -0.771 51.424 52.037 0.262 0.000 0.651 10 A CB 0.816 19.972 19.000 0.260 0.000 1.323 10 A HN -0.120 nan 8.150 nan 0.000 0.479 11 P HA 0.493 nan 4.420 nan 0.000 0.310 11 P C 1.100 178.684 177.300 0.474 0.000 1.292 11 P CA 0.637 64.123 63.100 0.643 0.000 0.861 11 P CB 1.167 33.224 31.700 0.596 0.000 1.337 12 V N -1.110 118.978 119.914 0.291 0.000 2.244 12 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 12 V C 1.567 177.708 176.094 0.078 0.000 1.038 12 V CA 2.464 64.784 62.300 0.034 0.000 1.026 12 V CB -2.308 29.492 31.823 -0.039 0.000 0.660 12 V HN 0.550 nan 8.190 nan 0.000 0.472 13 L N -0.790 120.487 121.223 0.089 0.000 4.236 13 L HA -0.125 4.215 4.340 -0.000 0.000 0.399 13 L C 0.051 176.768 176.870 -0.254 0.000 1.146 13 L CA 0.324 55.199 54.840 0.059 0.000 0.947 13 L CB -2.380 39.815 42.059 0.227 0.000 2.149 13 L HN 0.668 nan 8.230 nan 0.000 0.705 14 S N -1.384 113.855 115.700 -0.769 0.000 2.537 14 S HA 0.333 4.803 4.470 -0.000 0.000 0.270 14 S C 0.645 174.792 174.600 -0.754 0.000 1.142 14 S CA -0.357 57.460 58.200 -0.639 0.000 0.870 14 S CB 2.429 65.459 63.200 -0.283 0.000 1.112 14 S HN 0.264 nan 8.310 nan 0.000 0.466 15 E N 2.301 122.318 120.200 -0.305 0.000 2.149 15 E HA -0.263 4.087 4.350 -0.000 0.000 0.215 15 E C 1.612 178.138 176.600 -0.124 0.000 1.055 15 E CA 2.222 58.573 56.400 -0.081 0.000 0.870 15 E CB 0.001 29.686 29.700 -0.025 0.000 0.764 15 E HN 0.545 nan 8.360 nan 0.000 0.463 16 K N -1.249 119.042 120.400 -0.181 0.000 2.137 16 K HA 0.056 4.376 4.320 -0.000 0.000 0.202 16 K C 2.061 178.502 176.600 -0.265 0.000 1.052 16 K CA 0.720 56.903 56.287 -0.174 0.000 0.961 16 K CB -0.140 32.270 32.500 -0.151 0.000 0.741 16 K HN 0.195 nan 8.250 nan 0.000 0.452 17 A N 0.945 123.543 122.820 -0.370 0.000 1.873 17 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 17 A C 1.916 179.172 177.584 -0.546 0.000 1.193 17 A CA 1.635 53.393 52.037 -0.465 0.000 0.629 17 A CB -0.932 17.764 19.000 -0.507 0.000 0.826 17 A HN 0.333 nan 8.150 nan 0.000 0.447 18 Y N -0.434 119.684 120.300 -0.304 0.000 2.114 18 Y HA -0.007 4.543 4.550 -0.000 0.000 0.284 18 Y C 2.951 178.682 175.900 -0.281 0.000 1.143 18 Y CA 0.156 58.116 58.100 -0.233 0.000 1.135 18 Y CB -1.435 37.113 38.460 0.146 0.000 0.980 18 Y HN 0.310 nan 8.280 nan 0.000 0.499 19 A N 0.381 123.191 122.820 -0.017 0.000 2.204 19 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 19 A C 2.517 180.002 177.584 -0.165 0.000 1.165 19 A CA 1.640 53.650 52.037 -0.046 0.000 0.671 19 A CB -1.440 17.531 19.000 -0.049 0.000 0.792 19 A HN 0.513 nan 8.150 nan 0.000 0.473 20 G N -1.788 106.792 108.800 -0.366 0.000 2.464 20 G HA2 0.015 3.974 3.960 -0.000 0.000 0.217 20 G HA3 0.015 3.974 3.960 -0.000 0.000 0.217 20 G C 1.049 175.644 174.900 -0.508 0.000 1.138 20 G CA 0.575 45.394 45.100 -0.468 0.000 0.793 20 G HN 0.433 nan 8.290 nan 0.000 0.539 21 F N 1.992 121.779 119.950 -0.271 0.000 2.408 21 F HA 0.118 4.645 4.527 -0.000 0.000 0.300 21 F C 2.728 178.362 175.800 -0.276 0.000 1.090 21 F CA -0.074 57.678 58.000 -0.414 0.000 1.427 21 F CB -0.466 38.369 39.000 -0.274 0.000 1.070 21 F HN 0.242 nan 8.300 nan 0.000 0.549 22 A N -0.119 122.680 122.820 -0.035 0.000 1.827 22 A HA -0.154 4.166 4.320 -0.000 0.000 0.215 22 A C 1.286 178.851 177.584 -0.032 0.000 1.212 22 A CA 1.171 53.196 52.037 -0.019 0.000 0.624 22 A CB -0.828 18.155 19.000 -0.028 0.000 0.853 22 A HN 0.293 nan 8.150 nan 0.000 0.450 23 E N -1.339 118.822 120.200 -0.065 0.000 2.385 23 E HA 0.456 4.806 4.350 -0.000 0.000 0.254 23 E C 0.741 177.319 176.600 -0.037 0.000 1.228 23 E CA 0.278 56.657 56.400 -0.036 0.000 0.956 23 E CB 0.107 29.780 29.700 -0.045 0.000 1.116 23 E HN 0.347 nan 8.360 nan 0.000 0.507 24 G N 0.824 109.646 108.800 0.038 0.000 3.090 24 G HA2 0.001 3.961 3.960 -0.000 0.000 0.259 24 G HA3 0.001 3.961 3.960 -0.000 0.000 0.259 24 G C -0.321 174.643 174.900 0.107 0.000 0.797 24 G CA 0.043 45.238 45.100 0.160 0.000 2.032 24 G HN 0.100 nan 8.290 nan 0.000 0.614 25 K N 1.339 121.681 120.400 -0.097 0.000 2.562 25 K HA 0.243 4.563 4.320 -0.000 0.000 0.206 25 K C -1.113 175.273 176.600 -0.357 0.000 1.033 25 K CA -0.543 55.639 56.287 -0.174 0.000 1.029 25 K CB 0.741 33.107 32.500 -0.222 0.000 1.393 25 K HN 0.326 nan 8.250 nan 0.000 0.539 26 Y N 0.400 120.517 120.300 -0.306 0.000 2.313 26 Y HA 0.178 4.728 4.550 -0.000 0.000 0.332 26 Y C 0.914 176.424 175.900 -0.651 0.000 1.071 26 Y CA -0.422 57.419 58.100 -0.432 0.000 1.169 26 Y CB 1.920 40.145 38.460 -0.392 0.000 1.192 26 Y HN 0.164 nan 8.280 nan 0.000 0.487 27 T N 6.102 120.319 114.554 -0.562 0.000 3.064 27 T HA 0.574 4.924 4.350 -0.000 0.000 0.367 27 T C -1.247 173.233 174.700 -0.367 0.000 1.202 27 T CA -0.632 61.177 62.100 -0.484 0.000 1.133 27 T CB -0.916 67.718 68.868 -0.390 0.000 1.074 27 T HN 0.337 nan 8.240 nan 0.000 0.519 28 F N 0.725 120.616 119.950 -0.098 0.000 2.594 28 F HA 0.822 5.348 4.527 -0.000 0.000 0.335 28 F C -0.547 175.192 175.800 -0.101 0.000 1.058 28 F CA -3.380 54.566 58.000 -0.090 0.000 0.981 28 F CB 0.120 39.188 39.000 0.113 0.000 1.289 28 F HN 0.330 nan 8.300 nan 0.000 0.490 29 W N 1.889 123.370 121.300 0.300 0.000 2.251 29 W HA 0.502 5.162 4.660 -0.000 0.000 0.327 29 W C 0.218 176.807 176.519 0.117 0.000 1.361 29 W CA -0.258 57.178 57.345 0.152 0.000 1.234 29 W CB 0.559 30.082 29.460 0.106 0.000 1.212 29 W HN 0.554 nan 8.180 nan 0.000 0.557 30 V N 0.721 120.825 119.914 0.317 0.000 3.229 30 V HA 0.487 4.607 4.120 -0.000 0.000 0.310 30 V C -0.700 175.518 176.094 0.205 0.000 1.206 30 V CA -1.295 61.133 62.300 0.214 0.000 1.051 30 V CB 1.371 33.290 31.823 0.159 0.000 1.183 30 V HN 0.475 nan 8.190 nan 0.000 0.466 31 H N 2.620 121.737 119.070 0.077 0.000 2.800 31 H HA 0.434 4.990 4.556 -0.000 0.000 0.291 31 H C -1.615 173.724 175.328 0.020 0.000 1.076 31 H CA -1.189 54.887 56.048 0.046 0.000 1.452 31 H CB 1.342 31.122 29.762 0.031 0.000 1.461 31 H HN 0.519 nan 8.280 nan 0.000 0.488 32 P HA -0.322 nan 4.420 nan 0.000 0.219 32 P C 0.512 177.665 177.300 -0.244 0.000 1.159 32 P CA 1.638 64.535 63.100 -0.338 0.000 0.944 32 P CB 0.318 31.798 31.700 -0.366 0.000 0.792 33 K N -0.282 119.964 120.400 -0.257 0.000 2.643 33 K HA 0.194 4.514 4.320 -0.000 0.000 0.193 33 K C 1.236 177.913 176.600 0.128 0.000 1.027 33 K CA 0.135 56.426 56.287 0.008 0.000 1.033 33 K CB -0.732 31.807 32.500 0.065 0.000 0.827 33 K HN 0.212 nan 8.250 nan 0.000 0.500 34 A N 0.887 123.799 122.820 0.153 0.000 2.272 34 A HA 0.339 4.659 4.320 -0.000 0.000 0.275 34 A C 0.198 177.831 177.584 0.082 0.000 1.096 34 A CA -0.179 51.944 52.037 0.143 0.000 0.822 34 A CB 0.372 19.467 19.000 0.158 0.000 1.088 34 A HN 0.149 nan 8.150 nan 0.000 0.495 35 T N 0.548 115.143 114.554 0.068 0.000 2.928 35 T HA 0.317 4.667 4.350 -0.000 0.000 0.284 35 T C 1.254 175.984 174.700 0.049 0.000 1.008 35 T CA -0.301 61.831 62.100 0.053 0.000 1.057 35 T CB 1.223 70.117 68.868 0.043 0.000 1.018 35 T HN 0.667 nan 8.240 nan 0.000 0.493 36 K N 0.492 120.918 120.400 0.043 0.000 2.551 36 K HA 0.063 4.383 4.320 -0.000 0.000 0.192 36 K C 1.108 177.727 176.600 0.032 0.000 1.027 36 K CA 0.611 56.922 56.287 0.039 0.000 1.059 36 K CB 0.042 32.561 32.500 0.032 0.000 0.831 36 K HN 0.337 nan 8.250 nan 0.000 0.508 37 T N 0.887 115.459 114.554 0.030 0.000 3.018 37 T HA 0.027 4.377 4.350 -0.000 0.000 0.246 37 T C 1.347 176.061 174.700 0.024 0.000 1.026 37 T CA 0.124 62.238 62.100 0.024 0.000 1.081 37 T CB 0.236 69.116 68.868 0.020 0.000 0.970 37 T HN 0.312 nan 8.240 nan 0.000 0.475 38 E N 0.809 121.026 120.200 0.029 0.000 2.051 38 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 38 E C 1.950 178.569 176.600 0.030 0.000 0.991 38 E CA 0.936 57.352 56.400 0.027 0.000 0.799 38 E CB 0.020 29.741 29.700 0.036 0.000 0.748 38 E HN 0.244 nan 8.360 nan 0.000 0.449 39 I N 1.630 122.226 120.570 0.043 0.000 2.127 39 I HA -0.300 3.870 4.170 -0.000 0.000 0.241 39 I C 2.386 178.533 176.117 0.050 0.000 1.075 39 I CA 1.412 62.746 61.300 0.056 0.000 1.334 39 I CB -1.225 36.815 38.000 0.067 0.000 1.040 39 I HN 0.158 nan 8.210 nan 0.000 0.405 40 K N 1.405 121.828 120.400 0.038 0.000 1.990 40 K HA -0.276 4.044 4.320 -0.000 0.000 0.225 40 K C 1.834 178.450 176.600 0.027 0.000 1.053 40 K CA 2.567 58.872 56.287 0.030 0.000 0.982 40 K CB -0.364 32.148 32.500 0.020 0.000 0.734 40 K HN 0.424 nan 8.250 nan 0.000 0.448 41 N N 0.249 118.958 118.700 0.016 0.000 2.018 41 N HA -0.200 4.540 4.740 -0.000 0.000 0.196 41 N C 1.512 177.020 175.510 -0.002 0.000 1.043 41 N CA 1.066 54.118 53.050 0.004 0.000 0.856 41 N CB -0.341 38.144 38.487 -0.005 0.000 1.042 41 N HN 0.370 nan 8.380 nan 0.000 0.423 42 A N 0.564 123.379 122.820 -0.009 0.000 2.208 42 A HA 0.095 4.415 4.320 -0.000 0.000 0.202 42 A C 1.391 178.997 177.584 0.036 0.000 1.327 42 A CA 0.655 52.671 52.037 -0.035 0.000 0.930 42 A CB -0.236 18.741 19.000 -0.038 0.000 0.757 42 A HN 0.175 nan 8.150 nan 0.000 0.507 43 V N -1.277 118.684 119.914 0.078 0.000 3.165 43 V HA -0.037 4.083 4.120 -0.000 0.000 0.231 43 V C 1.910 178.099 176.094 0.157 0.000 1.365 43 V CA 0.874 63.276 62.300 0.169 0.000 1.286 43 V CB 0.117 31.998 31.823 0.097 0.000 1.081 43 V HN 0.811 nan 8.190 nan 0.000 0.477 44 E N 1.725 121.967 120.200 0.070 0.000 2.516 44 E HA -0.107 4.243 4.350 -0.000 0.000 0.199 44 E C 0.992 177.616 176.600 0.041 0.000 1.069 44 E CA 1.370 57.800 56.400 0.050 0.000 0.876 44 E CB -0.039 29.675 29.700 0.023 0.000 0.843 44 E HN 0.652 nan 8.360 nan 0.000 0.530 45 T N -4.060 110.511 114.554 0.029 0.000 3.641 45 T HA 0.637 4.987 4.350 -0.000 0.000 0.313 45 T C 0.428 175.066 174.700 -0.103 0.000 0.952 45 T CA -0.070 62.012 62.100 -0.031 0.000 1.004 45 T CB 0.986 69.819 68.868 -0.058 0.000 1.209 45 T HN 0.177 nan 8.240 nan 0.000 0.493 46 A N -0.063 122.732 122.820 -0.040 0.000 2.644 46 A HA 0.668 4.988 4.320 -0.000 0.000 0.193 46 A C 0.450 177.865 177.584 -0.282 0.000 1.464 46 A CA -0.164 51.754 52.037 -0.197 0.000 1.095 46 A CB 0.210 19.110 19.000 -0.167 0.000 1.405 46 A HN 0.425 nan 8.150 nan 0.000 0.558 47 F N 0.129 120.063 119.950 -0.027 0.000 3.031 47 F HA 0.272 4.798 4.527 -0.000 0.000 0.365 47 F C 0.183 175.970 175.800 -0.021 0.000 1.128 47 F CA -0.315 57.679 58.000 -0.011 0.000 1.068 47 F CB 0.412 39.406 39.000 -0.009 0.000 1.280 47 F HN 0.004 nan 8.300 nan 0.000 0.529 48 K N 1.837 122.325 120.400 0.145 0.000 3.730 48 K HA -0.132 4.188 4.320 -0.000 0.000 0.276 48 K C -0.334 176.305 176.600 0.067 0.000 0.904 48 K CA 0.692 57.025 56.287 0.076 0.000 0.741 48 K CB -1.913 30.612 32.500 0.042 0.000 1.542 48 K HN 0.285 nan 8.250 nan 0.000 0.446 49 V N -2.820 117.131 119.914 0.063 0.000 3.145 49 V HA 0.629 4.749 4.120 -0.000 0.000 0.311 49 V C -0.212 175.888 176.094 0.011 0.000 1.238 49 V CA -1.098 61.215 62.300 0.020 0.000 1.066 49 V CB 2.272 34.078 31.823 -0.029 0.000 1.144 49 V HN 0.323 nan 8.190 nan 0.000 0.465 50 K N 0.697 121.096 120.400 -0.002 0.000 2.292 50 K HA 0.704 5.024 4.320 -0.000 0.000 0.257 50 K C -1.284 175.312 176.600 -0.005 0.000 0.940 50 K CA -0.678 55.609 56.287 0.001 0.000 0.811 50 K CB 2.026 34.528 32.500 0.005 0.000 1.120 50 K HN 0.772 nan 8.250 nan 0.000 0.428 51 V N 3.683 123.595 119.914 -0.002 0.000 2.368 51 V HA 0.147 4.267 4.120 -0.000 0.000 0.266 51 V C 0.944 177.038 176.094 0.001 0.000 1.045 51 V CA -0.706 61.592 62.300 -0.003 0.000 0.899 51 V CB 0.950 32.775 31.823 0.002 0.000 1.006 51 V HN 0.670 nan 8.190 nan 0.000 0.470 52 V N 3.000 122.914 119.914 0.001 0.000 2.725 52 V HA 0.140 4.260 4.120 -0.000 0.000 0.247 52 V C 0.759 176.852 176.094 -0.002 0.000 1.058 52 V CA 1.359 63.660 62.300 0.001 0.000 1.080 52 V CB -0.010 31.814 31.823 0.002 0.000 0.713 52 V HN 0.954 nan 8.190 nan 0.000 0.465 53 K N -0.277 120.121 120.400 -0.004 0.000 2.523 53 K HA 0.579 4.899 4.320 -0.000 0.000 0.257 53 K C -1.798 174.796 176.600 -0.011 0.000 0.932 53 K CA -0.385 55.897 56.287 -0.009 0.000 0.812 53 K CB 2.422 34.913 32.500 -0.015 0.000 1.326 53 K HN -0.171 nan 8.250 nan 0.000 0.433 54 V N 3.987 123.897 119.914 -0.008 0.000 2.447 54 V HA 0.444 4.564 4.120 -0.000 0.000 0.292 54 V C -0.826 175.262 176.094 -0.011 0.000 1.021 54 V CA -0.833 61.463 62.300 -0.006 0.000 0.850 54 V CB 1.398 33.227 31.823 0.010 0.000 1.005 54 V HN 0.817 nan 8.190 nan 0.000 0.426 55 N N 2.453 121.138 118.700 -0.025 0.000 2.400 55 N HA 0.683 5.422 4.740 -0.000 0.000 0.288 55 N C -0.400 175.094 175.510 -0.027 0.000 1.024 55 N CA -0.328 52.706 53.050 -0.027 0.000 0.894 55 N CB 2.412 40.873 38.487 -0.044 0.000 1.173 55 N HN 0.732 nan 8.380 nan 0.000 0.487 56 T N 1.509 116.058 114.554 -0.007 0.000 2.864 56 T HA 0.757 5.107 4.350 -0.000 0.000 0.289 56 T C -1.654 173.063 174.700 0.028 0.000 1.082 56 T CA -0.658 61.446 62.100 0.006 0.000 1.009 56 T CB 1.124 70.013 68.868 0.034 0.000 1.234 56 T HN 0.332 nan 8.240 nan 0.000 0.526 57 L N -0.653 120.606 121.223 0.060 0.000 3.002 57 L HA 0.495 4.835 4.340 -0.000 0.000 0.267 57 L C -0.840 176.150 176.870 0.199 0.000 0.997 57 L CA -0.908 54.007 54.840 0.124 0.000 0.961 57 L CB 0.249 42.330 42.059 0.036 0.000 1.502 57 L HN 0.950 nan 8.230 nan 0.000 0.408 58 H N -0.257 118.824 119.070 0.018 0.000 2.509 58 H HA 0.778 5.334 4.556 -0.000 0.000 0.360 58 H C -0.831 174.542 175.328 0.075 0.000 1.398 58 H CA -0.723 55.355 56.048 0.050 0.000 1.429 58 H CB 2.583 32.366 29.762 0.035 0.000 1.611 58 H HN 0.367 nan 8.280 nan 0.000 0.606 59 V N 1.731 121.791 119.914 0.242 0.000 2.559 59 V HA 0.092 4.212 4.120 -0.000 0.000 0.289 59 V C -0.191 175.996 176.094 0.156 0.000 1.036 59 V CA -0.625 61.800 62.300 0.209 0.000 0.887 59 V CB 1.540 33.565 31.823 0.338 0.000 1.022 59 V HN 0.609 nan 8.190 nan 0.000 0.442 60 R N 3.580 124.150 120.500 0.116 0.000 2.404 60 R HA 0.339 4.679 4.340 -0.000 0.000 0.315 60 R C 0.794 177.130 176.300 0.060 0.000 1.032 60 R CA 0.298 56.447 56.100 0.081 0.000 0.992 60 R CB 0.588 30.924 30.300 0.059 0.000 0.959 60 R HN 0.879 nan 8.270 nan 0.000 0.428 61 G N 5.054 113.880 108.800 0.043 0.000 2.255 61 G HA2 -0.055 3.904 3.960 -0.000 0.000 0.267 61 G HA3 -0.055 3.904 3.960 -0.000 0.000 0.267 61 G C -0.391 174.521 174.900 0.020 0.000 1.177 61 G CA -0.349 44.764 45.100 0.020 0.000 1.027 61 G HN 0.624 nan 8.290 nan 0.000 0.437 62 K N 2.145 122.557 120.400 0.020 0.000 2.489 62 K HA 0.026 4.346 4.320 -0.000 0.000 0.278 62 K C 0.588 177.196 176.600 0.013 0.000 1.000 62 K CA 0.461 56.759 56.287 0.018 0.000 1.012 62 K CB 0.714 33.226 32.500 0.019 0.000 0.903 62 K HN 0.681 nan 8.250 nan 0.000 0.485 63 K N 3.313 123.721 120.400 0.014 0.000 2.234 63 K HA 0.301 4.621 4.320 -0.000 0.000 0.277 63 K C -0.628 175.981 176.600 0.014 0.000 1.038 63 K CA -0.603 55.692 56.287 0.014 0.000 0.888 63 K CB 1.283 33.791 32.500 0.014 0.000 1.091 63 K HN 0.315 nan 8.250 nan 0.000 0.467 64 K N 2.401 122.810 120.400 0.015 0.000 2.328 64 K HA 0.343 4.663 4.320 -0.000 0.000 0.246 64 K C -0.792 175.822 176.600 0.024 0.000 0.955 64 K CA -1.007 55.290 56.287 0.017 0.000 0.817 64 K CB 2.638 35.146 32.500 0.014 0.000 1.208 64 K HN 0.544 nan 8.250 nan 0.000 0.432 65 R N 1.881 122.396 120.500 0.025 0.000 2.797 65 R HA 0.576 4.916 4.340 -0.000 0.000 0.251 65 R C -1.181 175.144 176.300 0.043 0.000 1.107 65 R CA -0.630 55.491 56.100 0.035 0.000 1.084 65 R CB 0.862 31.176 30.300 0.024 0.000 1.205 65 R HN 0.552 nan 8.270 nan 0.000 0.515 66 L N 3.208 124.469 121.223 0.064 0.000 2.487 66 L HA 0.276 4.616 4.340 -0.000 0.000 0.261 66 L C -0.001 176.930 176.870 0.100 0.000 1.223 66 L CA 0.299 55.184 54.840 0.076 0.000 0.883 66 L CB 0.921 43.031 42.059 0.084 0.000 1.065 66 L HN 1.110 nan 8.230 nan 0.000 0.488 67 G N 3.404 112.236 108.800 0.053 0.000 2.574 67 G HA2 -0.424 3.535 3.960 -0.000 0.000 0.286 67 G HA3 -0.424 3.535 3.960 -0.000 0.000 0.286 67 G C 0.419 175.304 174.900 -0.025 0.000 1.212 67 G CA 0.739 45.855 45.100 0.027 0.000 0.979 67 G HN 0.929 nan 8.290 nan 0.000 0.557 68 R N -0.096 120.326 120.500 -0.131 0.000 2.328 68 R HA 0.384 4.724 4.340 -0.000 0.000 0.206 68 R C -0.096 175.863 176.300 -0.567 0.000 0.990 68 R CA 0.680 56.573 56.100 -0.345 0.000 1.085 68 R CB -0.438 29.609 30.300 -0.421 0.000 0.998 68 R HN 0.482 nan 8.270 nan 0.000 0.484 69 Y N 0.306 120.606 120.300 -0.000 0.000 2.326 69 Y HA 0.408 4.958 4.550 -0.000 0.000 0.331 69 Y C -0.586 175.313 175.900 -0.001 0.000 0.962 69 Y CA -1.373 56.727 58.100 -0.001 0.000 1.167 69 Y CB 1.687 40.146 38.460 -0.001 0.000 1.148 69 Y HN -0.028 nan 8.280 nan 0.000 0.463 70 L N 3.440 124.728 121.223 0.108 0.000 2.296 70 L HA 0.926 5.266 4.340 -0.000 0.000 0.286 70 L C 0.133 177.041 176.870 0.062 0.000 1.023 70 L CA 0.045 54.925 54.840 0.066 0.000 0.812 70 L CB 1.053 43.131 42.059 0.031 0.000 1.223 70 L HN 0.839 nan 8.230 nan 0.000 0.421 71 G N 3.677 112.506 108.800 0.048 0.000 3.058 71 G HA2 0.601 4.561 3.960 -0.000 0.000 0.282 71 G HA3 0.601 4.561 3.960 -0.000 0.000 0.282 71 G C -1.720 173.192 174.900 0.021 0.000 1.248 71 G CA -0.585 44.536 45.100 0.034 0.000 0.822 71 G HN 0.471 nan 8.290 nan 0.000 0.579 72 K N -0.403 120.005 120.400 0.013 0.000 2.551 72 K HA 0.448 4.768 4.320 -0.000 0.000 0.269 72 K C -0.976 175.623 176.600 -0.002 0.000 0.949 72 K CA -0.863 55.428 56.287 0.008 0.000 0.849 72 K CB 2.897 35.403 32.500 0.009 0.000 1.411 72 K HN 0.349 nan 8.250 nan 0.000 0.432 73 R N 2.145 122.640 120.500 -0.007 0.000 2.390 73 R HA 0.236 4.576 4.340 -0.000 0.000 0.291 73 R C -2.130 174.154 176.300 -0.027 0.000 1.070 73 R CA -1.651 54.435 56.100 -0.023 0.000 1.014 73 R CB 0.281 30.565 30.300 -0.027 0.000 1.007 73 R HN 0.400 nan 8.270 nan 0.000 0.466 74 P HA -0.052 nan 4.420 nan 0.000 0.268 74 P C -0.972 176.300 177.300 -0.046 0.000 1.208 74 P CA 0.062 63.135 63.100 -0.044 0.000 0.777 74 P CB 0.595 32.258 31.700 -0.061 0.000 0.875 75 D N 1.464 121.846 120.400 -0.031 0.000 2.256 75 D HA 0.350 4.990 4.640 -0.000 0.000 0.250 75 D C 0.576 176.855 176.300 -0.036 0.000 1.093 75 D CA 0.080 54.073 54.000 -0.011 0.000 0.882 75 D CB 0.704 41.510 40.800 0.009 0.000 1.185 75 D HN 0.240 nan 8.370 nan 0.000 0.437 76 R N 1.125 121.632 120.500 0.011 0.000 3.084 76 R HA 0.640 4.980 4.340 -0.000 0.000 0.234 76 R C -0.533 175.849 176.300 0.136 0.000 1.433 76 R CA -1.059 55.069 56.100 0.047 0.000 1.053 76 R CB 0.930 31.198 30.300 -0.054 0.000 1.449 76 R HN 0.194 nan 8.270 nan 0.000 0.505 77 K N 1.352 121.908 120.400 0.260 0.000 3.098 77 K HA 0.119 4.439 4.320 -0.000 0.000 0.204 77 K C -0.995 175.698 176.600 0.156 0.000 1.210 77 K CA -0.392 55.970 56.287 0.125 0.000 0.899 77 K CB 0.383 32.803 32.500 -0.133 0.000 1.176 77 K HN 0.608 nan 8.250 nan 0.000 0.585 78 K N 0.874 121.294 120.400 0.033 0.000 2.402 78 K HA 0.326 4.646 4.320 -0.000 0.000 0.265 78 K C -0.563 175.959 176.600 -0.130 0.000 0.978 78 K CA -0.001 56.095 56.287 -0.320 0.000 0.913 78 K CB 0.740 32.656 32.500 -0.973 0.000 0.954 78 K HN 0.296 nan 8.250 nan 0.000 0.511 79 A N 2.345 125.102 122.820 -0.106 0.000 2.491 79 A HA 0.377 4.697 4.320 -0.000 0.000 0.293 79 A C -0.390 177.150 177.584 -0.073 0.000 1.047 79 A CA -1.112 50.890 52.037 -0.058 0.000 0.735 79 A CB 0.650 19.659 19.000 0.016 0.000 1.281 79 A HN 0.843 nan 8.150 nan 0.000 0.398 80 I N 0.647 121.146 120.570 -0.118 0.000 2.662 80 I HA 0.813 4.983 4.170 -0.000 0.000 0.291 80 I C -0.422 175.638 176.117 -0.095 0.000 1.046 80 I CA -0.742 60.463 61.300 -0.157 0.000 1.361 80 I CB 1.563 39.457 38.000 -0.176 0.000 1.429 80 I HN 0.539 nan 8.210 nan 0.000 0.558 81 V N 2.320 122.171 119.914 -0.104 0.000 2.686 81 V HA 0.482 4.602 4.120 -0.000 0.000 0.306 81 V C -0.598 175.483 176.094 -0.023 0.000 1.065 81 V CA -0.691 61.580 62.300 -0.048 0.000 0.894 81 V CB 1.170 32.979 31.823 -0.024 0.000 1.004 81 V HN 0.932 nan 8.190 nan 0.000 0.424 82 Q N 3.071 122.864 119.800 -0.011 0.000 2.257 82 Q HA 0.686 5.026 4.340 -0.000 0.000 0.255 82 Q C -0.997 175.015 176.000 0.020 0.000 0.920 82 Q CA -0.357 55.454 55.803 0.014 0.000 0.927 82 Q CB 1.878 30.613 28.738 -0.004 0.000 1.229 82 Q HN 0.818 nan 8.270 nan 0.000 0.433 83 V N 3.111 123.057 119.914 0.053 0.000 2.472 83 V HA 0.718 4.838 4.120 -0.000 0.000 0.290 83 V C 0.231 176.343 176.094 0.030 0.000 1.037 83 V CA -0.813 61.499 62.300 0.020 0.000 0.908 83 V CB 0.993 32.814 31.823 -0.004 0.000 0.985 83 V HN 1.023 nan 8.190 nan 0.000 0.454 84 A N 6.925 129.753 122.820 0.014 0.000 2.613 84 A HA 0.261 4.581 4.320 -0.000 0.000 0.230 84 A C -1.769 175.829 177.584 0.023 0.000 1.051 84 A CA -0.467 51.579 52.037 0.016 0.000 0.754 84 A CB -0.688 18.319 19.000 0.011 0.000 0.979 84 A HN 0.767 nan 8.150 nan 0.000 0.510 85 P HA 0.104 nan 4.420 nan 0.000 0.259 85 P C 1.067 178.382 177.300 0.026 0.000 1.163 85 P CA 1.627 64.740 63.100 0.023 0.000 0.760 85 P CB 0.273 31.983 31.700 0.016 0.000 0.762 86 G N 2.807 111.627 108.800 0.034 0.000 4.391 86 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.210 86 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.210 86 G C 0.134 175.059 174.900 0.042 0.000 1.547 86 G CA -0.255 44.865 45.100 0.034 0.000 1.103 86 G HN 0.588 nan 8.290 nan 0.000 0.637 87 Q N 1.476 121.296 119.800 0.034 0.000 2.469 87 Q HA 0.338 4.677 4.340 -0.000 0.000 0.317 87 Q C 0.358 176.387 176.000 0.047 0.000 1.224 87 Q CA 1.626 57.446 55.803 0.028 0.000 1.014 87 Q CB 0.138 28.882 28.738 0.009 0.000 1.297 87 Q HN 0.915 nan 8.270 nan 0.000 0.456 88 K N -1.096 119.319 120.400 0.024 0.000 2.636 88 K HA 0.303 4.623 4.320 -0.000 0.000 0.268 88 K C -1.656 174.921 176.600 -0.040 0.000 0.958 88 K CA -0.642 55.670 56.287 0.043 0.000 0.875 88 K CB 0.323 32.945 32.500 0.203 0.000 1.382 88 K HN 0.431 nan 8.250 nan 0.000 0.405 89 I N 3.610 124.015 120.570 -0.275 0.000 2.379 89 I HA 0.042 4.212 4.170 -0.000 0.000 0.290 89 I C 1.105 177.268 176.117 0.077 0.000 1.063 89 I CA -0.420 60.795 61.300 -0.141 0.000 1.351 89 I CB 1.013 38.771 38.000 -0.404 0.000 1.410 89 I HN 0.675 nan 8.210 nan 0.000 0.505 90 E N 4.808 125.063 120.200 0.091 0.000 2.208 90 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 90 E C 2.220 178.868 176.600 0.080 0.000 0.988 90 E CA 0.951 57.395 56.400 0.073 0.000 0.828 90 E CB -0.080 29.654 29.700 0.055 0.000 0.763 90 E HN 0.828 nan 8.360 nan 0.000 0.478 91 A N 1.088 123.995 122.820 0.145 0.000 2.009 91 A HA -0.207 4.113 4.320 -0.000 0.000 0.222 91 A C 2.150 179.823 177.584 0.148 0.000 1.175 91 A CA 1.556 53.710 52.037 0.195 0.000 0.651 91 A CB -0.483 18.757 19.000 0.399 0.000 0.815 91 A HN 0.260 nan 8.150 nan 0.000 0.459 92 L N -2.114 119.166 121.223 0.096 0.000 2.672 92 L HA 0.112 4.452 4.340 -0.000 0.000 0.236 92 L C 1.609 178.237 176.870 -0.404 0.000 1.092 92 L CA -0.037 54.752 54.840 -0.084 0.000 0.887 92 L CB -0.260 41.804 42.059 0.008 0.000 1.168 92 L HN 0.072 nan 8.230 nan 0.000 0.502 93 E N 1.597 121.642 120.200 -0.258 0.000 2.352 93 E HA -0.130 4.220 4.350 -0.000 0.000 0.203 93 E C 1.257 177.711 176.600 -0.244 0.000 1.024 93 E CA 0.825 57.066 56.400 -0.265 0.000 0.842 93 E CB -0.502 29.142 29.700 -0.093 0.000 0.753 93 E HN 0.470 nan 8.360 nan 0.000 0.508 94 G N 0.000 108.683 108.800 -0.196 0.000 5.446 94 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 94 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 94 G CA 0.000 45.009 45.100 -0.152 0.000 0.502 94 G HN 0.000 nan 8.290 nan 0.000 0.925