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 1nsw_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATMTLTDANF QQAIQGDGPV LVDFWAAWCG PCRMMAPVLE EFAEAHADKV DATA SEQUENCE TVAKLNVDEN PETTSQFGIM SIPTLILFKG GRPVKQLIGY QPKEQLEAQL DATA SEQUENCE ADVLQ 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 0.000 177.574 177.584 -0.016 0.000 1.274 1 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 1 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 2 T N -1.420 113.126 114.554 -0.013 0.000 3.316 2 T HA -0.082 4.267 4.350 -0.002 0.000 0.428 2 T C -0.119 174.563 174.700 -0.030 0.000 0.768 2 T CA 1.143 63.225 62.100 -0.031 0.000 2.252 2 T CB -2.858 65.972 68.868 -0.064 0.000 1.703 2 T HN 1.878 nan 8.240 nan 0.000 0.702 3 M N 0.635 120.223 119.600 -0.020 0.000 2.247 3 M HA 0.726 5.205 4.480 -0.002 0.000 0.326 3 M C 0.498 176.797 176.300 -0.002 0.000 1.134 3 M CA -0.365 54.927 55.300 -0.013 0.000 1.136 3 M CB 0.686 33.276 32.600 -0.018 0.000 1.454 3 M HN 0.303 nan 8.290 nan 0.000 0.467 4 T N 2.794 117.359 114.554 0.019 0.000 2.799 4 T HA 0.688 5.037 4.350 -0.002 0.000 0.286 4 T C -0.275 174.458 174.700 0.055 0.000 0.973 4 T CA -0.633 61.500 62.100 0.055 0.000 1.035 4 T CB 0.444 69.359 68.868 0.077 0.000 0.932 4 T HN 0.506 nan 8.240 nan 0.000 0.469 5 L N 2.658 123.931 121.223 0.083 0.000 2.322 5 L HA 0.776 5.115 4.340 -0.002 0.000 0.269 5 L C 0.686 177.640 176.870 0.139 0.000 1.012 5 L CA -0.889 54.017 54.840 0.110 0.000 0.815 5 L CB 2.215 44.368 42.059 0.157 0.000 1.295 5 L HN 0.770 nan 8.230 nan 0.000 0.438 6 T N -4.630 110.012 114.554 0.147 0.000 2.804 6 T HA 0.272 4.621 4.350 -0.002 0.000 0.290 6 T C 0.191 174.976 174.700 0.142 0.000 1.099 6 T CA -0.736 61.431 62.100 0.112 0.000 1.011 6 T CB 1.596 70.509 68.868 0.074 0.000 1.291 6 T HN 0.416 nan 8.240 nan 0.000 0.523 7 D N 0.392 120.846 120.400 0.090 0.000 2.218 7 D HA -0.005 4.634 4.640 -0.002 0.000 0.204 7 D C 2.101 178.464 176.300 0.106 0.000 0.976 7 D CA 1.500 55.555 54.000 0.092 0.000 0.853 7 D CB -0.415 40.416 40.800 0.052 0.000 0.939 7 D HN 0.724 nan 8.370 nan 0.000 0.481 8 A N 0.917 123.787 122.820 0.084 0.000 2.119 8 A HA -0.111 4.208 4.320 -0.002 0.000 0.216 8 A C 1.455 179.082 177.584 0.072 0.000 1.152 8 A CA 1.115 53.193 52.037 0.068 0.000 0.708 8 A CB -0.146 18.882 19.000 0.047 0.000 0.805 8 A HN 0.337 nan 8.150 nan 0.000 0.460 9 N N -3.075 115.679 118.700 0.091 0.000 2.143 9 N HA 0.096 4.835 4.740 -0.002 0.000 0.222 9 N C 0.804 176.348 175.510 0.056 0.000 1.264 9 N CA -0.124 52.960 53.050 0.057 0.000 0.897 9 N CB -0.603 37.900 38.487 0.026 0.000 1.092 9 N HN 0.155 nan 8.380 nan 0.000 0.516 10 F N 1.925 121.867 119.950 -0.013 0.000 2.069 10 F HA -0.160 4.366 4.527 -0.001 0.000 0.298 10 F C 2.291 178.056 175.800 -0.058 0.000 1.113 10 F CA 1.893 59.870 58.000 -0.039 0.000 1.214 10 F CB -0.025 38.980 39.000 0.007 0.000 0.978 10 F HN -0.048 nan 8.300 nan 0.000 0.474 11 Q N 0.007 119.909 119.800 0.170 0.000 2.045 11 Q HA -0.249 4.090 4.340 -0.002 0.000 0.206 11 Q C 2.140 178.098 176.000 -0.070 0.000 0.991 11 Q CA 1.719 57.571 55.803 0.082 0.000 0.851 11 Q CB -0.812 28.002 28.738 0.127 0.000 0.911 11 Q HN 0.492 nan 8.270 nan 0.000 0.418 12 Q N -0.723 119.040 119.800 -0.063 0.000 2.378 12 Q HA 0.105 4.444 4.340 -0.002 0.000 0.205 12 Q C 1.854 177.769 176.000 -0.142 0.000 0.954 12 Q CA 0.889 56.645 55.803 -0.079 0.000 0.901 12 Q CB -0.164 28.549 28.738 -0.042 0.000 0.981 12 Q HN 0.357 nan 8.270 nan 0.000 0.483 13 A N 1.207 123.895 122.820 -0.222 0.000 1.902 13 A HA -0.148 4.171 4.320 -0.002 0.000 0.217 13 A C 2.003 179.383 177.584 -0.340 0.000 1.181 13 A CA 1.566 53.438 52.037 -0.276 0.000 0.623 13 A CB -0.551 18.232 19.000 -0.363 0.000 0.818 13 A HN 0.458 nan 8.150 nan 0.000 0.443 14 I N -3.454 116.817 120.570 -0.500 0.000 3.226 14 I HA 0.123 4.292 4.170 -0.002 0.000 0.277 14 I C 1.244 177.217 176.117 -0.240 0.000 1.243 14 I CA 0.546 61.550 61.300 -0.494 0.000 1.459 14 I CB -0.143 37.280 38.000 -0.961 0.000 1.093 14 I HN 0.145 nan 8.210 nan 0.000 0.453 15 Q N 2.514 122.215 119.800 -0.165 0.000 3.107 15 Q HA 0.462 4.801 4.340 -0.002 0.000 0.268 15 Q C -0.096 175.873 176.000 -0.052 0.000 1.382 15 Q CA 0.132 55.896 55.803 -0.066 0.000 0.927 15 Q CB -0.312 28.404 28.738 -0.038 0.000 1.755 15 Q HN 0.686 nan 8.270 nan 0.000 0.545 16 G N 0.310 109.083 108.800 -0.045 0.000 2.601 16 G HA2 0.154 4.113 3.960 -0.002 0.000 0.291 16 G HA3 0.154 4.113 3.960 -0.002 0.000 0.291 16 G C -0.480 174.416 174.900 -0.008 0.000 1.456 16 G CA -0.310 44.773 45.100 -0.029 0.000 0.804 16 G HN 0.452 nan 8.290 nan 0.000 0.499 17 D N -0.337 120.063 120.400 -0.000 0.000 2.144 17 D HA 0.080 4.719 4.640 -0.002 0.000 0.199 17 D C 1.610 177.918 176.300 0.013 0.000 0.984 17 D CA 0.933 54.940 54.000 0.012 0.000 0.834 17 D CB -0.410 40.395 40.800 0.009 0.000 0.955 17 D HN 0.786 nan 8.370 nan 0.000 0.465 18 G N 1.347 110.146 108.800 -0.002 0.000 2.113 18 G HA2 0.113 4.072 3.960 -0.002 0.000 0.263 18 G HA3 0.113 4.072 3.960 -0.002 0.000 0.263 18 G C -2.285 172.623 174.900 0.013 0.000 0.954 18 G CA -0.732 44.366 45.100 -0.004 0.000 0.996 18 G HN 0.228 nan 8.290 nan 0.000 0.381 19 P HA 0.222 nan 4.420 nan 0.000 0.266 19 P C -0.363 176.970 177.300 0.055 0.000 1.215 19 P CA -0.149 62.983 63.100 0.053 0.000 0.763 19 P CB 1.161 32.888 31.700 0.044 0.000 0.806 20 V N 5.278 125.248 119.914 0.093 0.000 2.483 20 V HA 0.287 4.406 4.120 -0.002 0.000 0.297 20 V C -0.244 175.940 176.094 0.149 0.000 1.027 20 V CA -0.732 61.615 62.300 0.079 0.000 0.855 20 V CB 1.897 33.714 31.823 -0.010 0.000 0.995 20 V HN 0.325 nan 8.190 nan 0.000 0.424 21 L N 6.672 127.957 121.223 0.103 0.000 2.257 21 L HA 0.625 4.964 4.340 -0.002 0.000 0.290 21 L C -0.391 176.522 176.870 0.072 0.000 1.044 21 L CA 0.216 55.110 54.840 0.090 0.000 0.810 21 L CB 1.375 43.473 42.059 0.064 0.000 1.193 21 L HN 0.475 nan 8.230 nan 0.000 0.425 22 V N 4.288 124.269 119.914 0.112 0.000 2.394 22 V HA 0.308 4.427 4.120 -0.002 0.000 0.282 22 V C -0.490 175.552 176.094 -0.086 0.000 1.031 22 V CA -0.616 61.688 62.300 0.006 0.000 0.881 22 V CB 1.515 33.388 31.823 0.082 0.000 0.982 22 V HN 0.748 nan 8.190 nan 0.000 0.451 23 D N 4.069 124.391 120.400 -0.131 0.000 2.412 23 D HA 0.364 5.003 4.640 -0.002 0.000 0.224 23 D C -0.772 175.510 176.300 -0.030 0.000 1.093 23 D CA -0.254 53.723 54.000 -0.038 0.000 0.850 23 D CB 0.510 41.282 40.800 -0.046 0.000 1.046 23 D HN 0.271 nan 8.370 nan 0.000 0.507 24 F N 5.431 125.473 119.950 0.154 0.000 2.421 24 F HA 0.383 4.909 4.527 -0.002 0.000 0.358 24 F C 0.180 176.072 175.800 0.154 0.000 1.115 24 F CA -0.407 57.667 58.000 0.125 0.000 1.160 24 F CB 0.434 39.462 39.000 0.046 0.000 1.123 24 F HN 0.331 nan 8.300 nan 0.000 0.508 25 W N 2.439 123.738 121.300 -0.001 0.000 3.003 25 W HA 0.895 5.554 4.660 -0.001 0.000 0.362 25 W C -1.973 174.414 176.519 -0.220 0.000 1.213 25 W CA -1.919 55.354 57.345 -0.121 0.000 1.157 25 W CB 1.320 30.712 29.460 -0.114 0.000 1.493 25 W HN 0.635 nan 8.180 nan 0.000 0.589 26 A N -0.328 122.137 122.820 -0.591 0.000 2.604 26 A HA 0.645 4.964 4.320 -0.002 0.000 0.295 26 A C 0.244 177.485 177.584 -0.573 0.000 1.067 26 A CA -0.085 51.341 52.037 -1.017 0.000 0.683 26 A CB 1.026 19.210 19.000 -1.360 0.000 1.281 26 A HN 1.479 nan 8.150 nan 0.000 0.407 27 A N 0.726 123.307 122.820 -0.399 0.000 2.019 27 A HA -0.012 4.307 4.320 -0.002 0.000 0.219 27 A C 1.555 179.171 177.584 0.053 0.000 1.164 27 A CA 1.787 53.855 52.037 0.052 0.000 0.644 27 A CB -0.717 18.352 19.000 0.116 0.000 0.805 27 A HN 1.407 nan 8.150 nan 0.000 0.449 28 W N -1.776 119.556 121.300 0.054 0.000 2.800 28 W HA 0.201 4.860 4.660 -0.001 0.000 0.249 28 W C 0.607 177.162 176.519 0.060 0.000 1.294 28 W CA -0.067 57.306 57.345 0.046 0.000 1.402 28 W CB -1.346 28.123 29.460 0.015 0.000 1.126 28 W HN 0.333 nan 8.180 nan 0.000 0.652 29 C N 3.782 122.994 119.300 -0.147 0.000 2.281 29 C HA 0.589 5.048 4.460 -0.002 0.000 0.336 29 C C 2.137 177.145 174.990 0.031 0.000 1.217 29 C CA 0.390 59.362 59.018 -0.078 0.000 1.730 29 C CB -0.119 27.343 27.740 -0.464 0.000 2.338 29 C HN 0.456 nan 8.230 nan 0.000 0.521 30 G N 6.574 115.426 108.800 0.086 0.000 2.459 30 G HA2 -0.118 3.841 3.960 -0.002 0.000 0.217 30 G HA3 -0.118 3.841 3.960 -0.002 0.000 0.217 30 G C -0.680 174.235 174.900 0.025 0.000 1.183 30 G CA 1.138 46.270 45.100 0.052 0.000 0.776 30 G HN 0.642 nan 8.290 nan 0.000 0.552 31 P HA -0.017 nan 4.420 nan 0.000 0.219 31 P C 1.773 179.150 177.300 0.128 0.000 1.146 31 P CA 0.867 63.997 63.100 0.051 0.000 0.808 31 P CB -0.092 31.660 31.700 0.087 0.000 0.779 32 C N -0.950 118.402 119.300 0.087 0.000 2.446 32 C HA -0.045 4.414 4.460 -0.002 0.000 0.277 32 C C 2.613 177.641 174.990 0.063 0.000 1.275 32 C CA 0.643 59.720 59.018 0.098 0.000 1.727 32 C CB -1.442 26.366 27.740 0.113 0.000 2.010 32 C HN 0.267 nan 8.230 nan 0.000 0.486 33 R N 0.393 120.925 120.500 0.053 0.000 2.115 33 R HA -0.014 4.325 4.340 -0.002 0.000 0.230 33 R C 2.192 178.501 176.300 0.013 0.000 1.111 33 R CA 1.153 57.260 56.100 0.011 0.000 0.976 33 R CB -0.302 30.018 30.300 0.032 0.000 0.870 33 R HN 0.580 nan 8.270 nan 0.000 0.445 34 M N -0.232 119.394 119.600 0.043 0.000 2.213 34 M HA -0.126 4.353 4.480 -0.002 0.000 0.263 34 M C 2.200 178.656 176.300 0.261 0.000 1.062 34 M CA 1.505 56.845 55.300 0.066 0.000 1.105 34 M CB -0.080 32.431 32.600 -0.148 0.000 1.385 34 M HN 0.143 nan 8.290 nan 0.000 0.417 35 M N -0.648 119.101 119.600 0.249 0.000 2.541 35 M HA 0.026 4.505 4.480 -0.002 0.000 0.252 35 M C 2.202 178.489 176.300 -0.022 0.000 1.125 35 M CA 0.396 55.769 55.300 0.122 0.000 1.091 35 M CB -0.221 32.395 32.600 0.026 0.000 1.420 35 M HN 0.314 nan 8.290 nan 0.000 0.486 36 A N 1.641 124.420 122.820 -0.068 0.000 1.883 36 A HA -0.122 4.197 4.320 -0.002 0.000 0.217 36 A C -0.573 176.955 177.584 -0.093 0.000 1.186 36 A CA 1.526 53.469 52.037 -0.157 0.000 0.624 36 A CB -1.926 16.930 19.000 -0.240 0.000 0.822 36 A HN 0.315 nan 8.150 nan 0.000 0.444 37 P HA -0.066 nan 4.420 nan 0.000 0.217 37 P C 1.584 178.888 177.300 0.007 0.000 1.150 37 P CA 1.160 64.251 63.100 -0.015 0.000 0.832 37 P CB -0.119 31.584 31.700 0.004 0.000 0.787 38 V N -0.351 119.571 119.914 0.013 0.000 2.295 38 V HA -0.222 3.897 4.120 -0.002 0.000 0.246 38 V C 2.453 178.564 176.094 0.030 0.000 1.049 38 V CA 1.654 63.962 62.300 0.014 0.000 1.024 38 V CB -1.310 30.487 31.823 -0.044 0.000 0.648 38 V HN 0.059 nan 8.190 nan 0.000 0.447 39 L N -0.221 120.989 121.223 -0.022 0.000 2.083 39 L HA -0.203 4.136 4.340 -0.002 0.000 0.209 39 L C 2.618 179.536 176.870 0.080 0.000 1.083 39 L CA 1.686 56.531 54.840 0.008 0.000 0.752 39 L CB -0.648 41.367 42.059 -0.073 0.000 0.899 39 L HN 0.418 nan 8.230 nan 0.000 0.433 40 E N -0.201 120.010 120.200 0.020 0.000 2.058 40 E HA -0.282 4.067 4.350 -0.002 0.000 0.194 40 E C 2.044 178.674 176.600 0.051 0.000 0.997 40 E CA 1.334 57.743 56.400 0.015 0.000 0.801 40 E CB -0.081 29.606 29.700 -0.021 0.000 0.746 40 E HN 0.296 nan 8.360 nan 0.000 0.450 41 E N 0.616 120.856 120.200 0.066 0.000 2.110 41 E HA -0.176 4.173 4.350 -0.002 0.000 0.193 41 E C 1.617 178.293 176.600 0.127 0.000 0.988 41 E CA 0.873 57.315 56.400 0.070 0.000 0.804 41 E CB -0.289 29.451 29.700 0.066 0.000 0.745 41 E HN 0.260 nan 8.360 nan 0.000 0.458 42 F N 0.465 120.440 119.950 0.042 0.000 2.134 42 F HA -0.100 4.426 4.527 -0.002 0.000 0.299 42 F C 2.073 177.971 175.800 0.163 0.000 1.097 42 F CA 1.667 59.751 58.000 0.139 0.000 1.264 42 F CB -0.590 38.445 39.000 0.058 0.000 1.001 42 F HN 0.110 nan 8.300 nan 0.000 0.479 43 A N 0.050 123.011 122.820 0.235 0.000 1.908 43 A HA -0.277 4.042 4.320 -0.002 0.000 0.218 43 A C 2.194 179.769 177.584 -0.014 0.000 1.181 43 A CA 1.902 54.000 52.037 0.101 0.000 0.627 43 A CB -1.103 17.949 19.000 0.086 0.000 0.818 43 A HN 0.618 nan 8.150 nan 0.000 0.445 44 E N -0.041 120.147 120.200 -0.020 0.000 2.077 44 E HA -0.098 4.251 4.350 -0.002 0.000 0.193 44 E C 1.920 178.437 176.600 -0.139 0.000 0.989 44 E CA 1.202 57.564 56.400 -0.063 0.000 0.800 44 E CB -0.297 29.376 29.700 -0.045 0.000 0.746 44 E HN 0.497 nan 8.360 nan 0.000 0.452 45 A N 0.167 122.855 122.820 -0.221 0.000 2.067 45 A HA -0.062 4.257 4.320 -0.002 0.000 0.217 45 A C 1.111 178.262 177.584 -0.721 0.000 1.156 45 A CA 0.915 52.675 52.037 -0.462 0.000 0.683 45 A CB -0.209 18.458 19.000 -0.555 0.000 0.808 45 A HN 0.432 nan 8.150 nan 0.000 0.455 46 H N -1.724 117.126 119.070 -0.366 0.000 2.575 46 H HA 0.411 4.966 4.556 -0.002 0.000 0.256 46 H C 1.635 176.830 175.328 -0.221 0.000 1.162 46 H CA 0.347 56.183 56.048 -0.353 0.000 0.969 46 H CB 0.055 29.443 29.762 -0.623 0.000 1.796 46 H HN 0.468 nan 8.280 nan 0.000 0.607 47 A N 1.639 124.407 122.820 -0.088 0.000 2.032 47 A HA -0.226 4.093 4.320 -0.002 0.000 0.221 47 A C 2.163 179.726 177.584 -0.035 0.000 1.165 47 A CA 1.970 53.977 52.037 -0.049 0.000 0.645 47 A CB -0.227 18.741 19.000 -0.053 0.000 0.807 47 A HN 0.546 nan 8.150 nan 0.000 0.453 48 D N -1.094 119.281 120.400 -0.042 0.000 2.317 48 D HA -0.089 4.550 4.640 -0.002 0.000 0.211 48 D C 1.519 177.811 176.300 -0.014 0.000 0.966 48 D CA 1.129 55.111 54.000 -0.029 0.000 0.876 48 D CB -0.154 40.624 40.800 -0.036 0.000 0.927 48 D HN 0.486 nan 8.370 nan 0.000 0.519 49 K N -0.409 119.987 120.400 -0.007 0.000 2.391 49 K HA 0.241 4.560 4.320 -0.002 0.000 0.197 49 K C -0.173 176.436 176.600 0.014 0.000 1.087 49 K CA -0.077 56.213 56.287 0.005 0.000 1.012 49 K CB 2.128 34.636 32.500 0.012 0.000 0.925 49 K HN -0.024 nan 8.250 nan 0.000 0.547 50 V N 0.449 120.373 119.914 0.016 0.000 3.077 50 V HA 0.282 4.401 4.120 -0.002 0.000 0.299 50 V C -1.854 174.263 176.094 0.039 0.000 1.276 50 V CA -0.560 61.764 62.300 0.041 0.000 0.993 50 V CB 2.380 34.256 31.823 0.089 0.000 1.076 50 V HN -0.022 nan 8.190 nan 0.000 0.434 51 T N 4.943 119.519 114.554 0.038 0.000 2.771 51 T HA 0.583 4.932 4.350 -0.002 0.000 0.281 51 T C -0.554 174.171 174.700 0.041 0.000 0.982 51 T CA -0.296 61.818 62.100 0.023 0.000 0.978 51 T CB 1.338 70.202 68.868 -0.007 0.000 0.930 51 T HN 0.626 nan 8.240 nan 0.000 0.447 52 V N 3.050 122.995 119.914 0.051 0.000 2.383 52 V HA 0.711 4.830 4.120 -0.002 0.000 0.275 52 V C 0.379 176.475 176.094 0.004 0.000 1.036 52 V CA -0.748 61.583 62.300 0.052 0.000 0.889 52 V CB 0.733 32.614 31.823 0.097 0.000 0.985 52 V HN 1.069 nan 8.190 nan 0.000 0.459 53 A N 5.451 128.263 122.820 -0.013 0.000 2.356 53 A HA 0.833 5.152 4.320 -0.002 0.000 0.323 53 A C -0.379 177.186 177.584 -0.032 0.000 1.119 53 A CA -0.887 51.133 52.037 -0.028 0.000 0.790 53 A CB 1.300 20.269 19.000 -0.052 0.000 1.273 53 A HN 0.775 nan 8.150 nan 0.000 0.452 54 K N 1.268 121.665 120.400 -0.004 0.000 2.221 54 K HA 0.547 4.866 4.320 -0.002 0.000 0.258 54 K C -1.576 175.109 176.600 0.141 0.000 0.944 54 K CA -0.627 55.689 56.287 0.048 0.000 0.823 54 K CB 2.042 34.539 32.500 -0.005 0.000 1.113 54 K HN 0.434 nan 8.250 nan 0.000 0.431 55 L N 3.926 125.219 121.223 0.117 0.000 2.377 55 L HA 0.295 4.634 4.340 -0.002 0.000 0.270 55 L C -1.027 175.819 176.870 -0.039 0.000 0.991 55 L CA -0.349 54.484 54.840 -0.012 0.000 0.851 55 L CB 1.231 43.082 42.059 -0.346 0.000 1.218 55 L HN 0.728 nan 8.230 nan 0.000 0.420 56 N N 3.866 122.479 118.700 -0.145 0.000 2.420 56 N HA 0.032 4.771 4.740 -0.002 0.000 0.262 56 N C 1.217 176.535 175.510 -0.321 0.000 1.144 56 N CA 0.047 52.714 53.050 -0.639 0.000 0.952 56 N CB 1.692 39.787 38.487 -0.654 0.000 1.081 56 N HN 0.617 nan 8.380 nan 0.000 0.480 57 V N 1.339 121.090 119.914 -0.273 0.000 2.515 57 V HA -0.117 4.002 4.120 -0.002 0.000 0.250 57 V C 1.351 177.421 176.094 -0.040 0.000 1.058 57 V CA 1.404 63.665 62.300 -0.064 0.000 1.064 57 V CB -0.294 31.544 31.823 0.025 0.000 0.675 57 V HN 0.460 nan 8.190 nan 0.000 0.461 58 D N 0.889 121.246 120.400 -0.072 0.000 2.144 58 D HA -0.132 4.507 4.640 -0.002 0.000 0.200 58 D C 2.195 178.482 176.300 -0.023 0.000 0.978 58 D CA 1.901 55.906 54.000 0.007 0.000 0.833 58 D CB -0.091 40.736 40.800 0.045 0.000 0.961 58 D HN 0.694 nan 8.370 nan 0.000 0.470 59 E N -0.061 120.097 120.200 -0.071 0.000 2.385 59 E HA 0.056 4.405 4.350 -0.002 0.000 0.194 59 E C 0.092 176.680 176.600 -0.020 0.000 1.013 59 E CA 0.208 56.583 56.400 -0.042 0.000 0.866 59 E CB 0.331 29.997 29.700 -0.056 0.000 0.832 59 E HN 0.129 nan 8.360 nan 0.000 0.500 60 N N 1.036 119.722 118.700 -0.023 0.000 2.841 60 N HA 0.134 4.873 4.740 -0.002 0.000 0.257 60 N C -2.374 173.141 175.510 0.007 0.000 1.396 60 N CA -1.045 52.003 53.050 -0.003 0.000 0.823 60 N CB 1.543 40.026 38.487 -0.008 0.000 1.162 60 N HN -0.037 nan 8.380 nan 0.000 0.503 61 P HA -0.031 nan 4.420 nan 0.000 0.221 61 P C 1.079 178.386 177.300 0.013 0.000 1.150 61 P CA 1.025 64.134 63.100 0.014 0.000 0.800 61 P CB 0.704 32.410 31.700 0.010 0.000 0.787 62 E N -0.890 119.317 120.200 0.012 0.000 2.047 62 E HA -0.117 4.232 4.350 -0.002 0.000 0.191 62 E C 1.793 178.400 176.600 0.012 0.000 0.987 62 E CA 1.519 57.925 56.400 0.009 0.000 0.799 62 E CB -0.745 28.966 29.700 0.018 0.000 0.752 62 E HN 0.203 nan 8.360 nan 0.000 0.449 63 T N 0.592 115.153 114.554 0.011 0.000 2.746 63 T HA -0.126 4.223 4.350 -0.002 0.000 0.267 63 T C 2.014 176.797 174.700 0.138 0.000 1.039 63 T CA 1.630 63.738 62.100 0.014 0.000 1.142 63 T CB -0.401 68.308 68.868 -0.264 0.000 0.866 63 T HN 0.174 nan 8.240 nan 0.000 0.444 64 T N 1.984 116.594 114.554 0.093 0.000 2.720 64 T HA -0.111 4.238 4.350 -0.002 0.000 0.268 64 T C 2.419 177.123 174.700 0.008 0.000 1.037 64 T CA 1.556 63.696 62.100 0.067 0.000 1.144 64 T CB -0.399 68.504 68.868 0.057 0.000 0.864 64 T HN 0.341 nan 8.240 nan 0.000 0.444 65 S N 1.092 116.790 115.700 -0.002 0.000 2.345 65 S HA -0.135 4.334 4.470 -0.002 0.000 0.220 65 S C 2.136 176.687 174.600 -0.080 0.000 1.031 65 S CA 1.002 59.181 58.200 -0.035 0.000 0.996 65 S CB -0.459 62.723 63.200 -0.031 0.000 0.882 65 S HN 0.526 nan 8.310 nan 0.000 0.445 66 Q N 0.047 119.777 119.800 -0.117 0.000 2.133 66 Q HA -0.157 4.182 4.340 -0.002 0.000 0.208 66 Q C 0.698 176.399 176.000 -0.498 0.000 0.991 66 Q CA 1.588 57.203 55.803 -0.313 0.000 0.867 66 Q CB -0.156 28.342 28.738 -0.400 0.000 0.911 66 Q HN 0.576 nan 8.270 nan 0.000 0.417 67 F N -0.567 119.354 119.950 -0.048 0.000 2.645 67 F HA 0.304 4.830 4.527 -0.002 0.000 0.300 67 F C 1.177 176.888 175.800 -0.148 0.000 1.115 67 F CA 0.306 58.263 58.000 -0.072 0.000 1.355 67 F CB 0.487 39.450 39.000 -0.063 0.000 1.026 67 F HN 0.157 nan 8.300 nan 0.000 0.536 68 G N 1.728 110.499 108.800 -0.049 0.000 2.395 68 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.300 68 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.300 68 G C 0.116 174.965 174.900 -0.086 0.000 0.998 68 G CA -0.270 44.794 45.100 -0.060 0.000 1.046 68 G HN 0.182 nan 8.290 nan 0.000 0.513 69 I N 0.664 121.151 120.570 -0.138 0.000 2.436 69 I HA 0.199 4.368 4.170 -0.002 0.000 0.289 69 I C 1.268 177.339 176.117 -0.077 0.000 1.083 69 I CA -0.100 61.085 61.300 -0.192 0.000 1.372 69 I CB 0.908 38.700 38.000 -0.346 0.000 1.408 69 I HN 0.157 nan 8.210 nan 0.000 0.516 70 M N 3.254 122.826 119.600 -0.046 0.000 2.304 70 M HA 0.128 4.607 4.480 -0.002 0.000 0.281 70 M C 0.511 176.830 176.300 0.031 0.000 1.014 70 M CA 0.298 55.597 55.300 -0.002 0.000 1.054 70 M CB 0.081 32.678 32.600 -0.005 0.000 1.551 70 M HN 0.505 nan 8.290 nan 0.000 0.548 71 S N 1.763 117.476 115.700 0.022 0.000 2.614 71 S HA 0.783 5.252 4.470 -0.002 0.000 0.288 71 S C -0.847 173.785 174.600 0.054 0.000 1.137 71 S CA -0.748 57.483 58.200 0.052 0.000 0.992 71 S CB 1.212 64.433 63.200 0.035 0.000 1.026 71 S HN 0.302 nan 8.310 nan 0.000 0.486 72 I N 2.313 122.931 120.570 0.079 0.000 2.646 72 I HA 0.754 4.923 4.170 -0.002 0.000 0.299 72 I C -2.589 173.562 176.117 0.057 0.000 1.036 72 I CA -2.742 58.592 61.300 0.058 0.000 1.074 72 I CB 2.138 40.138 38.000 -0.000 0.000 1.258 72 I HN 0.365 nan 8.210 nan 0.000 0.430 73 P HA 0.260 nan 4.420 nan 0.000 0.275 73 P C -0.698 176.659 177.300 0.095 0.000 1.228 73 P CA 0.045 63.204 63.100 0.097 0.000 0.786 73 P CB 1.288 33.047 31.700 0.099 0.000 0.927 74 T N 2.364 117.007 114.554 0.148 0.000 2.916 74 T HA 0.524 4.873 4.350 -0.002 0.000 0.298 74 T C -0.424 174.416 174.700 0.234 0.000 1.031 74 T CA -0.411 61.767 62.100 0.130 0.000 0.993 74 T CB 0.864 69.763 68.868 0.052 0.000 1.045 74 T HN 0.212 nan 8.240 nan 0.000 0.454 75 L N 3.418 124.721 121.223 0.132 0.000 2.346 75 L HA 0.684 5.023 4.340 -0.002 0.000 0.276 75 L C -0.825 176.106 176.870 0.101 0.000 1.006 75 L CA -0.878 54.034 54.840 0.120 0.000 0.817 75 L CB 1.742 43.792 42.059 -0.015 0.000 1.272 75 L HN 0.503 nan 8.230 nan 0.000 0.421 76 I N 3.827 124.483 120.570 0.143 0.000 2.466 76 I HA 0.290 4.459 4.170 -0.002 0.000 0.289 76 I C -1.018 175.023 176.117 -0.126 0.000 1.026 76 I CA -0.683 60.591 61.300 -0.043 0.000 1.078 76 I CB 2.398 40.351 38.000 -0.078 0.000 1.249 76 I HN 0.324 nan 8.210 nan 0.000 0.429 77 L N 7.326 128.432 121.223 -0.194 0.000 2.264 77 L HA 0.536 4.875 4.340 -0.002 0.000 0.289 77 L C -1.296 175.445 176.870 -0.215 0.000 1.044 77 L CA 0.302 55.081 54.840 -0.102 0.000 0.807 77 L CB 0.522 42.550 42.059 -0.052 0.000 1.192 77 L HN 0.238 nan 8.230 nan 0.000 0.425 78 F N 4.786 124.739 119.950 0.006 0.000 2.443 78 F HA 0.592 5.118 4.527 -0.002 0.000 0.335 78 F C 0.192 175.993 175.800 0.003 0.000 1.104 78 F CA -0.431 57.573 58.000 0.007 0.000 1.013 78 F CB 1.521 40.506 39.000 -0.025 0.000 1.136 78 F HN 0.371 nan 8.300 nan 0.000 0.470 79 K N 0.987 121.499 120.400 0.186 0.000 2.501 79 K HA 0.509 4.828 4.320 -0.002 0.000 0.252 79 K C 0.306 176.973 176.600 0.111 0.000 0.934 79 K CA -0.310 56.044 56.287 0.112 0.000 0.797 79 K CB 1.893 34.431 32.500 0.064 0.000 1.270 79 K HN 0.786 nan 8.250 nan 0.000 0.431 80 G N 2.200 111.048 108.800 0.081 0.000 2.225 80 G HA2 -0.255 3.703 3.960 -0.002 0.000 0.267 80 G HA3 -0.255 3.703 3.960 -0.002 0.000 0.267 80 G C 0.739 175.694 174.900 0.091 0.000 1.024 80 G CA 0.742 45.884 45.100 0.069 0.000 0.784 80 G HN 1.497 nan 8.290 nan 0.000 0.507 81 G N -1.910 106.957 108.800 0.112 0.000 2.162 81 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.260 81 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.260 81 G C 0.305 175.360 174.900 0.259 0.000 0.976 81 G CA 1.017 46.191 45.100 0.123 0.000 0.655 81 G HN 1.071 nan 8.290 nan 0.000 0.533 82 R N 0.155 120.846 120.500 0.319 0.000 2.686 82 R HA 0.426 4.765 4.340 -0.002 0.000 0.283 82 R C -2.838 173.629 176.300 0.278 0.000 0.978 82 R CA -1.921 54.389 56.100 0.351 0.000 0.897 82 R CB 2.603 33.016 30.300 0.189 0.000 1.192 82 R HN 0.089 nan 8.270 nan 0.000 0.457 83 P HA -0.000 nan 4.420 nan 0.000 0.271 83 P C 0.652 177.868 177.300 -0.141 0.000 1.226 83 P CA 0.070 62.944 63.100 -0.376 0.000 0.765 83 P CB 0.935 32.429 31.700 -0.344 0.000 0.835 84 V N 0.551 120.373 119.914 -0.154 0.000 3.635 84 V HA 0.392 4.511 4.120 -0.002 0.000 0.266 84 V C 0.589 176.637 176.094 -0.077 0.000 1.316 84 V CA 0.621 62.879 62.300 -0.069 0.000 1.060 84 V CB -0.470 31.336 31.823 -0.028 0.000 0.820 84 V HN 0.419 nan 8.190 nan 0.000 0.447 85 K N 0.298 120.627 120.400 -0.118 0.000 2.542 85 K HA 0.518 4.837 4.320 -0.002 0.000 0.259 85 K C -1.548 174.987 176.600 -0.109 0.000 0.932 85 K CA -0.433 55.799 56.287 -0.091 0.000 0.820 85 K CB 2.514 34.974 32.500 -0.067 0.000 1.345 85 K HN 0.338 nan 8.250 nan 0.000 0.432 86 Q N 3.245 122.998 119.800 -0.079 0.000 2.353 86 Q HA 0.515 4.854 4.340 -0.002 0.000 0.268 86 Q C -1.267 174.703 176.000 -0.050 0.000 1.045 86 Q CA -0.929 54.835 55.803 -0.066 0.000 0.811 86 Q CB 2.085 30.788 28.738 -0.058 0.000 1.305 86 Q HN 0.460 nan 8.270 nan 0.000 0.447 87 L N 4.034 125.232 121.223 -0.041 0.000 2.349 87 L HA 0.569 4.908 4.340 -0.002 0.000 0.278 87 L C -0.716 176.139 176.870 -0.024 0.000 0.996 87 L CA -0.609 54.204 54.840 -0.045 0.000 0.825 87 L CB 1.561 43.575 42.059 -0.076 0.000 1.243 87 L HN 0.500 nan 8.230 nan 0.000 0.412 88 I N 2.804 123.364 120.570 -0.017 0.000 2.359 88 I HA 0.696 4.865 4.170 -0.002 0.000 0.294 88 I C 0.771 176.896 176.117 0.013 0.000 0.987 88 I CA -0.237 61.065 61.300 0.002 0.000 1.225 88 I CB 1.572 39.574 38.000 0.002 0.000 1.366 88 I HN 0.799 nan 8.210 nan 0.000 0.466 89 G N 4.391 113.211 108.800 0.034 0.000 2.712 89 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.683 89 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.683 89 G C -0.893 174.049 174.900 0.069 0.000 1.320 89 G CA -0.899 44.240 45.100 0.065 0.000 0.847 89 G HN 0.666 nan 8.290 nan 0.000 0.553 90 Y N 1.476 121.773 120.300 -0.005 0.000 2.721 90 Y HA 0.396 4.945 4.550 -0.002 0.000 0.329 90 Y C 0.576 176.458 175.900 -0.029 0.000 1.211 90 Y CA 0.645 58.736 58.100 -0.016 0.000 1.512 90 Y CB 0.596 39.051 38.460 -0.008 0.000 1.249 90 Y HN 0.489 nan 8.280 nan 0.000 0.549 91 Q N 9.082 128.449 119.800 -0.721 0.000 2.339 91 Q HA 0.343 4.682 4.340 -0.002 0.000 0.268 91 Q C -2.543 173.001 176.000 -0.761 0.000 1.027 91 Q CA -2.100 53.369 55.803 -0.556 0.000 0.759 91 Q CB 1.695 30.224 28.738 -0.349 0.000 1.244 91 Q HN 0.540 nan 8.270 nan 0.000 0.464 92 P HA 0.048 nan 4.420 nan 0.000 0.274 92 P C 0.648 177.836 177.300 -0.187 0.000 1.256 92 P CA -0.323 62.597 63.100 -0.301 0.000 0.795 92 P CB 1.521 33.204 31.700 -0.029 0.000 1.038 93 K N 1.024 121.376 120.400 -0.079 0.000 2.034 93 K HA -0.238 4.081 4.320 -0.002 0.000 0.214 93 K C 1.716 178.316 176.600 0.001 0.000 1.051 93 K CA 2.119 58.400 56.287 -0.011 0.000 0.931 93 K CB -0.269 32.264 32.500 0.055 0.000 0.715 93 K HN 0.370 nan 8.250 nan 0.000 0.446 94 E N -0.114 120.088 120.200 0.003 0.000 2.085 94 E HA -0.217 4.132 4.350 -0.002 0.000 0.194 94 E C 2.367 178.956 176.600 -0.018 0.000 0.994 94 E CA 1.087 57.493 56.400 0.009 0.000 0.801 94 E CB 0.002 29.709 29.700 0.013 0.000 0.743 94 E HN 0.364 nan 8.360 nan 0.000 0.453 95 Q N 0.579 120.346 119.800 -0.056 0.000 2.046 95 Q HA -0.089 4.250 4.340 -0.002 0.000 0.200 95 Q C 2.458 178.392 176.000 -0.110 0.000 0.975 95 Q CA 0.932 56.689 55.803 -0.077 0.000 0.836 95 Q CB -0.391 28.287 28.738 -0.100 0.000 0.896 95 Q HN 0.358 nan 8.270 nan 0.000 0.428 96 L N 0.756 121.872 121.223 -0.177 0.000 1.990 96 L HA -0.254 4.085 4.340 -0.002 0.000 0.213 96 L C 2.394 179.175 176.870 -0.147 0.000 1.072 96 L CA 1.477 56.147 54.840 -0.282 0.000 0.755 96 L CB -0.370 41.373 42.059 -0.525 0.000 0.889 96 L HN 0.323 nan 8.230 nan 0.000 0.432 97 E N -0.398 119.797 120.200 -0.008 0.000 2.038 97 E HA -0.274 4.075 4.350 -0.002 0.000 0.195 97 E C 2.202 178.819 176.600 0.029 0.000 1.000 97 E CA 1.375 57.828 56.400 0.088 0.000 0.803 97 E CB -0.188 29.585 29.700 0.120 0.000 0.750 97 E HN 0.537 nan 8.360 nan 0.000 0.448 98 A N 1.088 123.910 122.820 0.003 0.000 1.877 98 A HA -0.223 4.096 4.320 -0.002 0.000 0.216 98 A C 2.116 179.690 177.584 -0.018 0.000 1.186 98 A CA 1.277 53.312 52.037 -0.004 0.000 0.620 98 A CB -0.384 18.611 19.000 -0.008 0.000 0.822 98 A HN 0.128 nan 8.150 nan 0.000 0.443 99 Q N -0.375 119.400 119.800 -0.042 0.000 2.170 99 Q HA -0.019 4.320 4.340 -0.002 0.000 0.203 99 Q C 1.446 177.421 176.000 -0.043 0.000 0.976 99 Q CA 1.068 56.840 55.803 -0.050 0.000 0.858 99 Q CB -0.315 28.375 28.738 -0.080 0.000 0.907 99 Q HN 0.708 nan 8.270 nan 0.000 0.433 100 L N -0.127 121.073 121.223 -0.038 0.000 2.791 100 L HA 0.299 4.638 4.340 -0.002 0.000 0.239 100 L C 1.718 178.596 176.870 0.012 0.000 1.203 100 L CA -0.141 54.693 54.840 -0.010 0.000 1.002 100 L CB -0.174 41.887 42.059 0.004 0.000 1.295 100 L HN -0.039 nan 8.230 nan 0.000 0.504 101 A N 1.095 123.920 122.820 0.007 0.000 1.986 101 A HA -0.266 4.053 4.320 -0.002 0.000 0.220 101 A C 2.100 179.691 177.584 0.012 0.000 1.171 101 A CA 2.112 54.157 52.037 0.013 0.000 0.640 101 A CB -0.374 18.633 19.000 0.012 0.000 0.811 101 A HN 0.657 nan 8.150 nan 0.000 0.451 102 D N -0.167 120.237 120.400 0.007 0.000 2.095 102 D HA -0.162 4.477 4.640 -0.002 0.000 0.192 102 D C 1.888 178.195 176.300 0.012 0.000 0.990 102 D CA 1.830 55.835 54.000 0.008 0.000 0.836 102 D CB -1.112 39.690 40.800 0.003 0.000 0.979 102 D HN 0.225 nan 8.370 nan 0.000 0.447 103 V N 0.637 120.560 119.914 0.016 0.000 2.688 103 V HA -0.149 3.970 4.120 -0.002 0.000 0.256 103 V C 2.287 178.391 176.094 0.018 0.000 1.084 103 V CA 0.915 63.228 62.300 0.022 0.000 1.103 103 V CB -0.537 31.308 31.823 0.036 0.000 0.688 103 V HN 0.245 nan 8.190 nan 0.000 0.480 104 L N -0.035 121.196 121.223 0.013 0.000 2.675 104 L HA 0.070 4.409 4.340 -0.002 0.000 0.239 104 L C 1.114 177.999 176.870 0.024 0.000 1.151 104 L CA 0.264 55.111 54.840 0.012 0.000 0.905 104 L CB -0.547 41.514 42.059 0.003 0.000 1.057 104 L HN 0.465 nan 8.230 nan 0.000 0.435 105 Q N 0.000 119.810 119.800 0.017 0.000 2.315 105 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 105 Q CA 0.000 55.811 55.803 0.014 0.000 1.022 105 Q CB 0.000 28.745 28.738 0.011 0.000 1.108 105 Q HN 0.000 nan 8.270 nan 0.000 0.481