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 1ncn_1_A DATA FIRST_RESID 0 DATA SEQUENCE MLKIQAYFNE TADLPcQFAN SQNQSLSELV VFWQDQENLV LNEVYLGKEK DATA SEQUENCE FDSVHSKYMG RTSFDSDSWT LRLHNLQIKD KGLYQcIIHH KKPTGMIRIH DATA SEQUENCE QMNSELSVLA 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.328 176.300 0.047 0.000 1.140 0 M CA 0.000 55.321 55.300 0.035 0.000 0.988 0 M CB 0.000 32.618 32.600 0.030 0.000 1.302 1 L N 4.965 126.226 121.223 0.063 0.000 2.418 1 L HA 0.348 4.687 4.340 -0.001 0.000 0.274 1 L C -0.482 176.435 176.870 0.078 0.000 1.135 1 L CA 0.695 55.579 54.840 0.074 0.000 0.870 1 L CB 0.144 42.262 42.059 0.097 0.000 1.154 1 L HN 0.781 nan 8.230 nan 0.000 0.462 2 K N 6.007 126.445 120.400 0.063 0.000 2.307 2 K HA 0.541 4.861 4.320 -0.001 0.000 0.263 2 K C -0.762 175.871 176.600 0.054 0.000 0.973 2 K CA -0.669 55.654 56.287 0.059 0.000 0.846 2 K CB 2.117 34.643 32.500 0.044 0.000 1.100 2 K HN 0.369 nan 8.250 nan 0.000 0.438 3 I N 2.430 123.034 120.570 0.057 0.000 2.493 3 I HA 0.312 4.481 4.170 -0.001 0.000 0.298 3 I C -0.199 175.932 176.117 0.024 0.000 0.998 3 I CA -0.620 60.704 61.300 0.041 0.000 1.137 3 I CB 1.573 39.595 38.000 0.037 0.000 1.310 3 I HN 0.578 nan 8.210 nan 0.000 0.445 4 Q N 3.393 123.201 119.800 0.014 0.000 2.304 4 Q HA 0.792 5.131 4.340 -0.001 0.000 0.270 4 Q C -1.155 174.843 176.000 -0.004 0.000 1.035 4 Q CA -0.566 55.228 55.803 -0.016 0.000 0.781 4 Q CB 3.165 31.892 28.738 -0.018 0.000 1.261 4 Q HN 0.876 nan 8.270 nan 0.000 0.444 5 A N 2.298 125.089 122.820 -0.048 0.000 2.530 5 A HA 0.802 5.121 4.320 -0.001 0.000 0.288 5 A C -1.990 175.553 177.584 -0.069 0.000 1.172 5 A CA -0.473 51.586 52.037 0.035 0.000 0.733 5 A CB 1.086 20.105 19.000 0.031 0.000 1.320 5 A HN 0.606 nan 8.150 nan 0.000 0.419 6 Y N -0.830 119.493 120.300 0.039 0.000 2.496 6 Y HA 0.523 5.072 4.550 -0.001 0.000 0.331 6 Y C 0.204 176.163 175.900 0.098 0.000 1.140 6 Y CA -0.765 57.383 58.100 0.081 0.000 1.166 6 Y CB 1.086 39.591 38.460 0.074 0.000 1.249 6 Y HN 0.658 nan 8.280 nan 0.000 0.479 7 F N 3.273 123.306 119.950 0.139 0.000 2.642 7 F HA -0.085 4.441 4.527 -0.001 0.000 0.371 7 F C 1.283 177.140 175.800 0.095 0.000 1.120 7 F CA 1.094 59.148 58.000 0.090 0.000 1.331 7 F CB 0.125 39.173 39.000 0.080 0.000 1.044 7 F HN 0.817 nan 8.300 nan 0.000 0.594 8 N N 1.473 119.670 118.700 -0.838 0.000 2.778 8 N HA -0.243 4.496 4.740 -0.001 0.000 0.249 8 N C -0.190 175.155 175.510 -0.274 0.000 1.069 8 N CA 0.925 53.540 53.050 -0.725 0.000 0.831 8 N CB -0.486 37.386 38.487 -1.025 0.000 1.142 8 N HN 0.718 nan 8.380 nan 0.000 0.573 9 E N -0.326 119.795 120.200 -0.130 0.000 3.032 9 E HA 0.471 4.820 4.350 -0.001 0.000 0.229 9 E C 0.220 176.796 176.600 -0.039 0.000 0.857 9 E CA 0.068 56.442 56.400 -0.043 0.000 1.257 9 E CB 0.351 30.070 29.700 0.032 0.000 1.676 9 E HN 0.193 nan 8.360 nan 0.000 0.480 10 T N -0.242 114.287 114.554 -0.042 0.000 2.916 10 T HA 0.780 5.129 4.350 -0.001 0.000 0.292 10 T C -0.875 173.759 174.700 -0.111 0.000 1.064 10 T CA -0.803 61.229 62.100 -0.115 0.000 1.011 10 T CB 1.816 70.583 68.868 -0.169 0.000 1.152 10 T HN 0.546 nan 8.240 nan 0.000 0.510 11 A N 1.023 123.738 122.820 -0.176 0.000 2.515 11 A HA 0.692 5.011 4.320 -0.001 0.000 0.298 11 A C -1.798 175.668 177.584 -0.197 0.000 1.059 11 A CA -0.824 51.126 52.037 -0.145 0.000 0.698 11 A CB 1.315 20.240 19.000 -0.126 0.000 1.289 11 A HN 0.707 nan 8.150 nan 0.000 0.404 12 D N 1.928 122.243 120.400 -0.142 0.000 2.392 12 D HA 0.432 5.071 4.640 -0.001 0.000 0.228 12 D C -0.931 175.300 176.300 -0.114 0.000 1.074 12 D CA -0.078 53.833 54.000 -0.148 0.000 0.838 12 D CB 1.573 42.316 40.800 -0.095 0.000 1.067 12 D HN 0.210 nan 8.370 nan 0.000 0.511 13 L N 5.512 126.615 121.223 -0.199 0.000 2.283 13 L HA 0.278 4.617 4.340 -0.001 0.000 0.287 13 L C -1.990 174.932 176.870 0.087 0.000 1.073 13 L CA -1.989 52.783 54.840 -0.112 0.000 0.822 13 L CB 0.533 42.399 42.059 -0.323 0.000 1.186 13 L HN 0.087 nan 8.230 nan 0.000 0.436 14 P HA 0.026 nan 4.420 nan 0.000 0.276 14 P C 0.463 178.091 177.300 0.546 0.000 1.235 14 P CA -0.196 63.110 63.100 0.343 0.000 0.772 14 P CB 1.407 33.237 31.700 0.216 0.000 0.871 15 c N 2.948 121.907 118.600 0.599 0.000 2.563 15 c HA 0.078 4.647 4.570 -0.001 0.000 0.268 15 c C 1.356 175.636 174.090 0.315 0.000 1.365 15 c CA 0.423 57.022 56.329 0.449 0.000 1.754 15 c CB -1.754 41.086 42.510 0.549 0.000 1.932 15 c HN 0.713 nan 8.230 nan 0.000 0.536 16 Q N -0.824 119.150 119.800 0.289 0.000 2.451 16 Q HA -0.254 4.085 4.340 -0.001 0.000 0.305 16 Q C -0.584 175.537 176.000 0.202 0.000 1.345 16 Q CA 0.512 56.449 55.803 0.224 0.000 0.854 16 Q CB -1.553 27.315 28.738 0.217 0.000 1.162 16 Q HN 0.732 nan 8.270 nan 0.000 0.440 17 F N -0.664 119.158 119.950 -0.213 0.000 2.325 17 F HA 0.602 5.127 4.527 -0.002 0.000 0.369 17 F C 0.825 176.371 175.800 -0.423 0.000 1.095 17 F CA -0.433 57.203 58.000 -0.607 0.000 1.082 17 F CB 0.564 38.872 39.000 -1.153 0.000 1.289 17 F HN 0.078 nan 8.300 nan 0.000 0.462 18 A N 4.454 126.961 122.820 -0.522 0.000 2.015 18 A HA -0.086 4.233 4.320 -0.001 0.000 0.219 18 A C 1.258 178.372 177.584 -0.784 0.000 1.163 18 A CA 1.216 52.976 52.037 -0.461 0.000 0.646 18 A CB -0.681 18.166 19.000 -0.256 0.000 0.806 18 A HN 0.933 nan 8.150 nan 0.000 0.448 19 N N -1.468 116.278 118.700 -1.591 0.000 2.783 19 N HA -0.145 4.594 4.740 -0.001 0.000 0.247 19 N C 0.564 175.701 175.510 -0.621 0.000 1.089 19 N CA 0.929 53.013 53.050 -1.610 0.000 0.690 19 N CB -1.842 35.979 38.487 -1.111 0.000 0.991 19 N HN 0.266 nan 8.380 nan 0.000 0.552 20 S N -0.416 115.023 115.700 -0.436 0.000 2.442 20 S HA -0.149 4.320 4.470 -0.001 0.000 0.236 20 S C 1.442 175.953 174.600 -0.148 0.000 1.007 20 S CA 1.202 59.275 58.200 -0.212 0.000 0.965 20 S CB -0.032 63.087 63.200 -0.134 0.000 0.773 20 S HN 0.559 nan 8.310 nan 0.000 0.504 21 Q N 1.456 121.171 119.800 -0.142 0.000 2.364 21 Q HA 0.067 4.407 4.340 -0.001 0.000 0.207 21 Q C 0.669 176.625 176.000 -0.073 0.000 0.970 21 Q CA 0.158 55.923 55.803 -0.064 0.000 0.888 21 Q CB -0.597 28.149 28.738 0.014 0.000 0.951 21 Q HN 0.616 nan 8.270 nan 0.000 0.469 22 N N 0.504 119.141 118.700 -0.106 0.000 2.725 22 N HA -0.199 4.540 4.740 -0.001 0.000 0.251 22 N C -0.929 174.569 175.510 -0.019 0.000 1.031 22 N CA -0.415 52.598 53.050 -0.062 0.000 0.720 22 N CB -0.080 38.377 38.487 -0.050 0.000 0.930 22 N HN 0.200 nan 8.380 nan 0.000 0.543 23 Q N 0.259 120.068 119.800 0.015 0.000 2.249 23 Q HA 0.370 4.709 4.340 -0.001 0.000 0.226 23 Q C 0.293 176.366 176.000 0.122 0.000 0.983 23 Q CA -0.089 55.731 55.803 0.028 0.000 0.930 23 Q CB 1.556 30.306 28.738 0.019 0.000 1.193 23 Q HN 0.479 nan 8.270 nan 0.000 0.508 24 S N -0.401 115.361 115.700 0.104 0.000 2.537 24 S HA 0.310 4.779 4.470 -0.001 0.000 0.301 24 S C 0.787 175.487 174.600 0.166 0.000 1.092 24 S CA -0.757 57.524 58.200 0.135 0.000 1.048 24 S CB 1.192 64.437 63.200 0.075 0.000 1.053 24 S HN 0.545 nan 8.310 nan 0.000 0.501 25 L N 2.758 124.094 121.223 0.189 0.000 2.129 25 L HA -0.128 4.212 4.340 -0.001 0.000 0.212 25 L C 2.567 179.488 176.870 0.085 0.000 1.087 25 L CA 2.391 57.335 54.840 0.174 0.000 0.757 25 L CB -0.856 41.256 42.059 0.088 0.000 0.896 25 L HN 0.997 nan 8.230 nan 0.000 0.434 26 S N -1.747 113.989 115.700 0.059 0.000 2.500 26 S HA -0.136 4.333 4.470 -0.001 0.000 0.239 26 S C 1.419 176.029 174.600 0.016 0.000 0.989 26 S CA 1.172 59.389 58.200 0.029 0.000 0.951 26 S CB -0.491 62.729 63.200 0.033 0.000 0.759 26 S HN 0.691 nan 8.310 nan 0.000 0.523 27 E N 0.259 120.485 120.200 0.043 0.000 2.498 27 E HA 0.346 4.695 4.350 -0.001 0.000 0.203 27 E C -0.147 176.500 176.600 0.078 0.000 1.013 27 E CA -0.106 56.335 56.400 0.067 0.000 0.927 27 E CB 0.358 30.113 29.700 0.091 0.000 1.012 27 E HN 0.514 nan 8.360 nan 0.000 0.482 28 L N 0.737 121.977 121.223 0.028 0.000 2.303 28 L HA 0.521 4.861 4.340 -0.001 0.000 0.266 28 L C -0.408 176.382 176.870 -0.133 0.000 1.011 28 L CA -1.249 53.593 54.840 0.003 0.000 0.818 28 L CB 2.160 44.261 42.059 0.071 0.000 1.326 28 L HN -0.234 nan 8.230 nan 0.000 0.435 29 V N 2.075 121.894 119.914 -0.158 0.000 2.376 29 V HA 0.353 4.473 4.120 -0.001 0.000 0.287 29 V C -0.298 175.618 176.094 -0.296 0.000 1.015 29 V CA -0.600 61.510 62.300 -0.317 0.000 0.834 29 V CB 1.875 33.489 31.823 -0.348 0.000 1.001 29 V HN 0.406 nan 8.190 nan 0.000 0.428 30 V N 5.603 125.278 119.914 -0.400 0.000 2.398 30 V HA 0.580 4.699 4.120 -0.001 0.000 0.286 30 V C -0.542 175.250 176.094 -0.503 0.000 1.026 30 V CA -0.410 61.656 62.300 -0.390 0.000 0.868 30 V CB 1.212 32.792 31.823 -0.404 0.000 0.982 30 V HN 0.609 nan 8.190 nan 0.000 0.443 31 F N 2.673 122.510 119.950 -0.189 0.000 2.561 31 F HA 0.727 5.253 4.527 -0.002 0.000 0.321 31 F C -0.643 175.001 175.800 -0.261 0.000 1.065 31 F CA -1.124 56.806 58.000 -0.116 0.000 0.934 31 F CB 2.156 41.130 39.000 -0.043 0.000 1.215 31 F HN 0.413 nan 8.300 nan 0.000 0.471 32 W N 2.263 123.664 121.300 0.167 0.000 2.830 32 W HA 0.567 5.226 4.660 -0.001 0.000 0.335 32 W C -1.221 175.337 176.519 0.065 0.000 1.043 32 W CA -0.539 56.855 57.345 0.083 0.000 1.239 32 W CB 1.656 31.127 29.460 0.019 0.000 1.378 32 W HN 0.390 nan 8.180 nan 0.000 0.456 33 Q N 1.392 121.340 119.800 0.247 0.000 2.423 33 Q HA 0.544 4.884 4.340 -0.001 0.000 0.278 33 Q C -0.587 175.483 176.000 0.117 0.000 1.097 33 Q CA -1.019 54.868 55.803 0.140 0.000 0.809 33 Q CB 2.662 31.430 28.738 0.051 0.000 1.391 33 Q HN 0.401 nan 8.270 nan 0.000 0.428 34 D N 0.475 120.898 120.400 0.039 0.000 2.478 34 D HA -0.022 4.617 4.640 -0.001 0.000 0.274 34 D C 0.735 176.941 176.300 -0.157 0.000 1.234 34 D CA -0.263 53.628 54.000 -0.181 0.000 1.069 34 D CB 0.462 41.185 40.800 -0.128 0.000 1.113 34 D HN 0.673 nan 8.370 nan 0.000 0.571 35 Q N -0.820 118.837 119.800 -0.238 0.000 2.234 35 Q HA -0.158 4.181 4.340 -0.001 0.000 0.206 35 Q C 0.703 176.663 176.000 -0.067 0.000 0.980 35 Q CA 1.312 57.035 55.803 -0.135 0.000 0.869 35 Q CB -0.219 28.440 28.738 -0.132 0.000 0.912 35 Q HN 0.588 nan 8.270 nan 0.000 0.436 36 E N 0.554 120.728 120.200 -0.043 0.000 2.394 36 E HA 0.058 4.408 4.350 -0.001 0.000 0.191 36 E C -0.479 176.130 176.600 0.014 0.000 1.044 36 E CA -0.320 56.075 56.400 -0.008 0.000 0.939 36 E CB 0.247 29.950 29.700 0.004 0.000 1.089 36 E HN 0.236 nan 8.360 nan 0.000 0.456 37 N N 0.702 119.403 118.700 0.003 0.000 2.714 37 N HA -0.205 4.534 4.740 -0.001 0.000 0.250 37 N C -0.634 174.904 175.510 0.047 0.000 1.117 37 N CA 0.901 53.955 53.050 0.007 0.000 0.719 37 N CB -1.432 37.048 38.487 -0.012 0.000 1.081 37 N HN 0.323 nan 8.380 nan 0.000 0.557 38 L N 0.451 121.736 121.223 0.104 0.000 2.350 38 L HA 0.374 4.713 4.340 -0.001 0.000 0.275 38 L C 0.926 177.910 176.870 0.189 0.000 1.099 38 L CA -0.789 54.172 54.840 0.200 0.000 0.808 38 L CB 1.219 43.454 42.059 0.293 0.000 1.149 38 L HN -0.219 nan 8.230 nan 0.000 0.442 39 V N 4.314 124.352 119.914 0.206 0.000 2.555 39 V HA 0.038 4.157 4.120 -0.001 0.000 0.286 39 V C 1.120 177.315 176.094 0.169 0.000 1.044 39 V CA -0.090 62.318 62.300 0.179 0.000 1.026 39 V CB 1.536 33.468 31.823 0.183 0.000 0.981 39 V HN 0.626 nan 8.190 nan 0.000 0.480 40 L N 3.195 124.443 121.223 0.041 0.000 2.262 40 L HA 0.298 4.637 4.340 -0.001 0.000 0.197 40 L C 0.759 177.647 176.870 0.031 0.000 1.073 40 L CA 0.960 55.702 54.840 -0.164 0.000 0.800 40 L CB -0.227 41.657 42.059 -0.292 0.000 0.987 40 L HN 0.807 nan 8.230 nan 0.000 0.470 41 N N -0.663 118.096 118.700 0.098 0.000 2.484 41 N HA 0.238 4.977 4.740 -0.001 0.000 0.269 41 N C -1.491 174.060 175.510 0.068 0.000 1.237 41 N CA -0.459 52.606 53.050 0.025 0.000 0.838 41 N CB 2.303 40.771 38.487 -0.032 0.000 1.593 41 N HN 0.076 nan 8.380 nan 0.000 0.485 42 E N 2.047 122.178 120.200 -0.115 0.000 2.278 42 E HA 0.431 4.780 4.350 -0.001 0.000 0.272 42 E C -1.795 174.638 176.600 -0.278 0.000 0.890 42 E CA -0.727 55.549 56.400 -0.207 0.000 0.770 42 E CB 1.551 31.198 29.700 -0.088 0.000 1.212 42 E HN 0.277 nan 8.360 nan 0.000 0.415 43 V N 5.237 124.956 119.914 -0.326 0.000 2.266 43 V HA 0.187 4.306 4.120 -0.001 0.000 0.271 43 V C -0.854 175.136 176.094 -0.173 0.000 1.032 43 V CA -0.743 61.436 62.300 -0.201 0.000 0.806 43 V CB 0.156 31.873 31.823 -0.177 0.000 1.052 43 V HN 0.647 nan 8.190 nan 0.000 0.449 44 Y N 5.270 125.447 120.300 -0.206 0.000 2.531 44 Y HA 0.403 4.953 4.550 -0.001 0.000 0.347 44 Y C 1.096 176.952 175.900 -0.073 0.000 1.024 44 Y CA -0.555 57.450 58.100 -0.158 0.000 1.306 44 Y CB 0.367 38.759 38.460 -0.115 0.000 1.149 44 Y HN 0.627 nan 8.280 nan 0.000 0.527 45 L N 6.125 127.128 121.223 -0.368 0.000 3.829 45 L HA -0.391 3.948 4.340 -0.001 0.000 0.440 45 L C 1.219 178.071 176.870 -0.030 0.000 1.192 45 L CA 0.958 55.685 54.840 -0.189 0.000 0.848 45 L CB -1.965 39.983 42.059 -0.186 0.000 1.744 45 L HN 1.107 nan 8.230 nan 0.000 0.920 46 G N -0.792 108.001 108.800 -0.012 0.000 2.213 46 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.236 46 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.236 46 G C 0.161 175.090 174.900 0.047 0.000 0.991 46 G CA 0.450 45.566 45.100 0.028 0.000 0.629 46 G HN 0.539 nan 8.290 nan 0.000 0.517 47 K N 1.196 121.634 120.400 0.063 0.000 2.244 47 K HA 0.546 4.865 4.320 -0.001 0.000 0.260 47 K C -0.120 176.513 176.600 0.055 0.000 0.951 47 K CA -0.680 55.654 56.287 0.079 0.000 0.826 47 K CB 1.114 33.674 32.500 0.100 0.000 1.108 47 K HN 0.233 nan 8.250 nan 0.000 0.433 48 E N 2.825 123.054 120.200 0.049 0.000 2.384 48 E HA -0.005 4.344 4.350 -0.001 0.000 0.266 48 E C -0.800 175.746 176.600 -0.090 0.000 1.012 48 E CA 0.240 56.583 56.400 -0.095 0.000 0.901 48 E CB 1.026 30.654 29.700 -0.120 0.000 0.967 48 E HN 0.294 nan 8.360 nan 0.000 0.435 49 K N 3.741 123.995 120.400 -0.243 0.000 2.507 49 K HA 0.188 4.508 4.320 -0.001 0.000 0.253 49 K C -0.661 175.826 176.600 -0.189 0.000 0.969 49 K CA -0.397 55.838 56.287 -0.088 0.000 0.908 49 K CB 0.415 32.890 32.500 -0.042 0.000 1.127 49 K HN 0.379 nan 8.250 nan 0.000 0.437 50 F N 1.811 121.796 119.950 0.059 0.000 2.727 50 F HA 0.065 4.591 4.527 -0.001 0.000 0.302 50 F C 1.049 176.889 175.800 0.067 0.000 1.097 50 F CA -0.254 57.789 58.000 0.073 0.000 1.330 50 F CB 0.277 39.315 39.000 0.062 0.000 1.084 50 F HN 0.631 nan 8.300 nan 0.000 0.578 51 D N -2.218 118.294 120.400 0.186 0.000 2.336 51 D HA -0.019 4.620 4.640 -0.001 0.000 0.229 51 D C 1.671 178.030 176.300 0.099 0.000 1.061 51 D CA 0.499 54.572 54.000 0.122 0.000 0.875 51 D CB 0.121 40.967 40.800 0.077 0.000 0.904 51 D HN 0.055 nan 8.370 nan 0.000 0.525 52 S N -0.731 115.041 115.700 0.120 0.000 2.589 52 S HA 0.165 4.635 4.470 -0.001 0.000 0.235 52 S C 0.360 175.050 174.600 0.149 0.000 1.051 52 S CA -0.433 57.839 58.200 0.120 0.000 0.978 52 S CB 0.194 63.491 63.200 0.161 0.000 0.929 52 S HN 0.091 nan 8.310 nan 0.000 0.523 53 V N 4.351 124.371 119.914 0.177 0.000 2.585 53 V HA 0.145 4.265 4.120 -0.001 0.000 0.296 53 V C 0.501 176.753 176.094 0.264 0.000 1.035 53 V CA -0.223 62.221 62.300 0.240 0.000 1.084 53 V CB 0.319 32.303 31.823 0.269 0.000 0.953 53 V HN 0.498 nan 8.190 nan 0.000 0.483 54 H N 4.074 123.297 119.070 0.254 0.000 2.732 54 H HA 0.067 4.622 4.556 -0.001 0.000 0.351 54 H C 1.551 176.976 175.328 0.163 0.000 1.090 54 H CA 0.478 56.647 56.048 0.201 0.000 1.431 54 H CB 1.520 31.423 29.762 0.234 0.000 1.447 54 H HN 0.824 nan 8.280 nan 0.000 0.582 55 S N 3.869 119.671 115.700 0.170 0.000 2.402 55 S HA -0.237 4.233 4.470 -0.001 0.000 0.233 55 S C 1.926 176.681 174.600 0.259 0.000 1.030 55 S CA 1.490 59.807 58.200 0.194 0.000 1.003 55 S CB -0.237 62.999 63.200 0.060 0.000 0.813 55 S HN 0.768 nan 8.310 nan 0.000 0.477 56 K N 0.244 120.894 120.400 0.418 0.000 2.286 56 K HA -0.159 4.160 4.320 -0.001 0.000 0.203 56 K C 0.904 177.269 176.600 -0.392 0.000 1.045 56 K CA 1.538 57.698 56.287 -0.213 0.000 0.935 56 K CB -0.218 31.803 32.500 -0.799 0.000 0.737 56 K HN 0.694 nan 8.250 nan 0.000 0.460 57 Y N -0.825 119.585 120.300 0.184 0.000 2.426 57 Y HA 0.230 4.780 4.550 -0.001 0.000 0.249 57 Y C 0.242 176.239 175.900 0.162 0.000 1.103 57 Y CA -1.015 57.176 58.100 0.152 0.000 1.256 57 Y CB 0.493 39.049 38.460 0.159 0.000 1.208 57 Y HN -0.104 nan 8.280 nan 0.000 0.519 58 M N 1.161 120.930 119.600 0.282 0.000 2.338 58 M HA 0.016 4.495 4.480 -0.001 0.000 0.360 58 M C 1.400 177.799 176.300 0.164 0.000 1.547 58 M CA 1.313 56.751 55.300 0.230 0.000 1.001 58 M CB -0.655 32.042 32.600 0.162 0.000 2.008 58 M HN 0.689 nan 8.290 nan 0.000 0.464 59 G N 4.191 113.090 108.800 0.165 0.000 2.199 59 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.254 59 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.254 59 G C 1.000 175.959 174.900 0.098 0.000 0.982 59 G CA 0.253 45.407 45.100 0.091 0.000 0.632 59 G HN 0.663 nan 8.290 nan 0.000 0.529 60 R N 0.649 121.250 120.500 0.169 0.000 2.362 60 R HA 0.243 4.583 4.340 -0.001 0.000 0.227 60 R C 0.979 177.433 176.300 0.256 0.000 0.905 60 R CA 0.935 57.153 56.100 0.197 0.000 1.067 60 R CB 0.552 30.976 30.300 0.206 0.000 1.078 60 R HN 0.581 nan 8.270 nan 0.000 0.516 61 T N -2.709 111.978 114.554 0.222 0.000 2.942 61 T HA 0.553 4.902 4.350 -0.001 0.000 0.289 61 T C -0.335 174.473 174.700 0.179 0.000 1.044 61 T CA -0.794 61.400 62.100 0.156 0.000 1.023 61 T CB 2.364 71.264 68.868 0.053 0.000 1.123 61 T HN -0.105 nan 8.240 nan 0.000 0.512 62 S N 0.786 116.556 115.700 0.117 0.000 2.616 62 S HA 0.482 4.952 4.470 -0.001 0.000 0.276 62 S C -1.878 172.776 174.600 0.090 0.000 1.159 62 S CA -0.813 57.468 58.200 0.135 0.000 1.000 62 S CB 0.467 63.776 63.200 0.181 0.000 1.117 62 S HN 0.708 nan 8.310 nan 0.000 0.464 63 F N 4.099 124.017 119.950 -0.054 0.000 2.408 63 F HA 0.606 5.133 4.527 -0.002 0.000 0.344 63 F C -0.130 175.630 175.800 -0.067 0.000 1.112 63 F CA -0.813 57.145 58.000 -0.070 0.000 1.096 63 F CB 1.187 40.176 39.000 -0.018 0.000 1.129 63 F HN 0.581 nan 8.300 nan 0.000 0.486 64 D N 3.127 123.009 120.400 -0.862 0.000 2.441 64 D HA 0.185 4.825 4.640 -0.001 0.000 0.231 64 D C 0.627 176.264 176.300 -1.106 0.000 1.073 64 D CA -0.224 53.346 54.000 -0.718 0.000 0.850 64 D CB 1.252 41.814 40.800 -0.398 0.000 1.062 64 D HN 0.465 nan 8.370 nan 0.000 0.524 65 S N 2.502 117.616 115.700 -0.975 0.000 2.419 65 S HA -0.188 4.282 4.470 -0.001 0.000 0.233 65 S C 1.340 175.366 174.600 -0.958 0.000 1.016 65 S CA 0.712 58.259 58.200 -1.088 0.000 0.974 65 S CB -0.115 62.697 63.200 -0.646 0.000 0.786 65 S HN 0.432 nan 8.310 nan 0.000 0.492 66 D N 2.217 122.298 120.400 -0.533 0.000 2.104 66 D HA -0.078 4.561 4.640 -0.001 0.000 0.194 66 D C 2.250 178.410 176.300 -0.233 0.000 0.994 66 D CA 1.898 55.713 54.000 -0.307 0.000 0.830 66 D CB -0.284 40.401 40.800 -0.192 0.000 0.959 66 D HN 0.672 nan 8.370 nan 0.000 0.452 67 S N -2.118 113.432 115.700 -0.250 0.000 2.524 67 S HA 0.035 4.504 4.470 -0.001 0.000 0.215 67 S C 0.080 174.765 174.600 0.140 0.000 0.986 67 S CA -0.393 57.786 58.200 -0.036 0.000 0.911 67 S CB -0.600 62.571 63.200 -0.049 0.000 0.805 67 S HN 0.415 nan 8.310 nan 0.000 0.501 68 W N 1.542 122.780 121.300 -0.104 0.000 5.820 68 W HA -0.169 4.491 4.660 -0.000 0.000 0.415 68 W C -0.462 176.184 176.519 0.212 0.000 1.627 68 W CA 0.347 57.745 57.345 0.088 0.000 0.991 68 W CB -2.378 27.246 29.460 0.272 0.000 2.842 68 W HN 0.208 nan 8.180 nan 0.000 1.416 69 T N 1.195 115.800 114.554 0.086 0.000 2.916 69 T HA 0.563 4.912 4.350 -0.001 0.000 0.298 69 T C -0.883 173.793 174.700 -0.039 0.000 1.031 69 T CA -0.882 61.299 62.100 0.134 0.000 0.993 69 T CB 1.923 70.795 68.868 0.007 0.000 1.045 69 T HN 0.038 nan 8.240 nan 0.000 0.454 70 L N 3.010 124.084 121.223 -0.248 0.000 2.295 70 L HA 0.665 5.004 4.340 -0.001 0.000 0.285 70 L C 0.056 176.680 176.870 -0.410 0.000 1.035 70 L CA -0.538 54.014 54.840 -0.479 0.000 0.806 70 L CB 1.064 42.266 42.059 -1.429 0.000 1.214 70 L HN 0.573 nan 8.230 nan 0.000 0.426 71 R N 4.581 124.913 120.500 -0.281 0.000 2.295 71 R HA 0.526 4.865 4.340 -0.001 0.000 0.324 71 R C -1.533 174.566 176.300 -0.335 0.000 0.968 71 R CA -0.778 55.134 56.100 -0.314 0.000 0.837 71 R CB 1.013 31.142 30.300 -0.285 0.000 1.133 71 R HN 0.630 nan 8.270 nan 0.000 0.450 72 L N 4.973 125.980 121.223 -0.359 0.000 2.257 72 L HA 0.361 4.700 4.340 -0.001 0.000 0.290 72 L C -1.059 175.662 176.870 -0.247 0.000 1.044 72 L CA -0.205 54.491 54.840 -0.239 0.000 0.810 72 L CB 0.737 42.643 42.059 -0.255 0.000 1.193 72 L HN 0.713 nan 8.230 nan 0.000 0.425 73 H N 3.214 122.265 119.070 -0.032 0.000 2.495 73 H HA 0.352 4.908 4.556 -0.001 0.000 0.350 73 H C 0.404 175.723 175.328 -0.015 0.000 1.202 73 H CA 0.147 56.181 56.048 -0.024 0.000 1.322 73 H CB 0.477 30.230 29.762 -0.015 0.000 1.544 73 H HN 0.752 nan 8.280 nan 0.000 0.565 74 N N 0.723 119.486 118.700 0.104 0.000 2.688 74 N HA -0.199 4.540 4.740 -0.001 0.000 0.258 74 N C -1.041 174.466 175.510 -0.004 0.000 1.016 74 N CA -0.488 52.570 53.050 0.013 0.000 0.747 74 N CB -0.617 37.888 38.487 0.030 0.000 0.895 74 N HN 0.377 nan 8.380 nan 0.000 0.543 75 L N 0.941 122.151 121.223 -0.022 0.000 2.514 75 L HA -0.005 4.334 4.340 -0.001 0.000 0.280 75 L C 0.805 177.723 176.870 0.079 0.000 1.223 75 L CA 0.612 55.467 54.840 0.024 0.000 0.864 75 L CB 0.442 42.516 42.059 0.025 0.000 1.118 75 L HN 0.351 nan 8.230 nan 0.000 0.494 76 Q N 2.262 122.155 119.800 0.156 0.000 2.345 76 Q HA 0.316 4.656 4.340 -0.001 0.000 0.268 76 Q C 0.854 176.987 176.000 0.221 0.000 1.054 76 Q CA -0.819 55.134 55.803 0.251 0.000 0.835 76 Q CB 2.406 31.241 28.738 0.163 0.000 1.339 76 Q HN 0.495 nan 8.270 nan 0.000 0.447 77 I N 0.962 121.659 120.570 0.212 0.000 2.423 77 I HA -0.245 3.924 4.170 -0.001 0.000 0.254 77 I C 1.489 177.653 176.117 0.078 0.000 1.151 77 I CA 1.472 62.833 61.300 0.101 0.000 1.421 77 I CB -0.413 37.589 38.000 0.003 0.000 1.079 77 I HN 0.497 nan 8.210 nan 0.000 0.431 78 K N 0.380 120.829 120.400 0.082 0.000 2.439 78 K HA -0.098 4.221 4.320 -0.001 0.000 0.197 78 K C 1.177 177.838 176.600 0.101 0.000 1.041 78 K CA 0.570 56.896 56.287 0.065 0.000 0.970 78 K CB -0.001 32.524 32.500 0.042 0.000 0.773 78 K HN 0.280 nan 8.250 nan 0.000 0.479 79 D N 2.022 122.507 120.400 0.142 0.000 2.347 79 D HA -0.072 4.568 4.640 -0.001 0.000 0.215 79 D C 0.298 176.764 176.300 0.277 0.000 0.976 79 D CA 0.613 54.751 54.000 0.231 0.000 0.884 79 D CB 0.064 40.989 40.800 0.208 0.000 0.915 79 D HN 0.359 nan 8.370 nan 0.000 0.526 80 K N 0.390 120.894 120.400 0.173 0.000 2.440 80 K HA 0.319 4.638 4.320 -0.001 0.000 0.270 80 K C 0.657 177.348 176.600 0.152 0.000 0.980 80 K CA 0.040 56.422 56.287 0.158 0.000 0.953 80 K CB 0.817 33.366 32.500 0.081 0.000 0.925 80 K HN 0.009 nan 8.250 nan 0.000 0.497 81 G N 0.581 109.471 108.800 0.150 0.000 2.340 81 G HA2 0.168 4.127 3.960 -0.001 0.000 0.282 81 G HA3 0.168 4.127 3.960 -0.001 0.000 0.282 81 G C -2.148 172.763 174.900 0.017 0.000 1.312 81 G CA -0.790 44.327 45.100 0.028 0.000 0.942 81 G HN 0.565 nan 8.290 nan 0.000 0.495 82 L N 0.298 121.439 121.223 -0.136 0.000 2.295 82 L HA 0.863 5.202 4.340 -0.001 0.000 0.285 82 L C -1.000 175.697 176.870 -0.289 0.000 1.035 82 L CA -1.013 53.782 54.840 -0.075 0.000 0.806 82 L CB 0.894 42.929 42.059 -0.041 0.000 1.214 82 L HN 0.559 nan 8.230 nan 0.000 0.426 83 Y N 2.491 122.854 120.300 0.105 0.000 2.562 83 Y HA 0.652 5.201 4.550 -0.001 0.000 0.343 83 Y C -0.257 175.740 175.900 0.162 0.000 1.025 83 Y CA -0.623 57.568 58.100 0.152 0.000 1.082 83 Y CB 1.776 40.358 38.460 0.205 0.000 1.264 83 Y HN 0.549 nan 8.280 nan 0.000 0.478 84 Q N 1.140 121.121 119.800 0.301 0.000 2.331 84 Q HA 0.547 4.886 4.340 -0.001 0.000 0.272 84 Q C -1.888 174.016 176.000 -0.160 0.000 1.062 84 Q CA -0.651 55.202 55.803 0.084 0.000 0.806 84 Q CB 2.167 30.908 28.738 0.005 0.000 1.312 84 Q HN 0.879 nan 8.270 nan 0.000 0.431 85 c N 5.498 123.815 118.600 -0.472 0.000 2.319 85 c HA 0.686 5.256 4.570 -0.001 0.000 0.335 85 c C -0.557 173.245 174.090 -0.480 0.000 1.274 85 c CA -0.351 55.360 56.329 -1.030 0.000 1.806 85 c CB -0.438 41.401 42.510 -1.119 0.000 2.329 85 c HN 0.779 nan 8.230 nan 0.000 0.524 86 I N 7.324 127.646 120.570 -0.413 0.000 2.468 86 I HA 0.427 4.596 4.170 -0.001 0.000 0.285 86 I C -0.600 175.414 176.117 -0.173 0.000 1.039 86 I CA -0.235 60.945 61.300 -0.201 0.000 1.074 86 I CB 1.306 39.289 38.000 -0.027 0.000 1.228 86 I HN 0.480 nan 8.210 nan 0.000 0.436 87 I N 5.681 126.089 120.570 -0.270 0.000 2.389 87 I HA 0.336 4.505 4.170 -0.001 0.000 0.288 87 I C -0.643 175.299 176.117 -0.292 0.000 0.999 87 I CA -0.537 60.587 61.300 -0.292 0.000 1.129 87 I CB 1.256 38.911 38.000 -0.575 0.000 1.288 87 I HN 0.513 nan 8.210 nan 0.000 0.444 88 H N 3.428 122.436 119.070 -0.103 0.000 2.499 88 H HA 0.328 4.883 4.556 -0.001 0.000 0.340 88 H C -0.611 174.719 175.328 0.004 0.000 1.148 88 H CA -0.509 55.518 56.048 -0.035 0.000 1.215 88 H CB 1.247 31.008 29.762 -0.001 0.000 1.529 88 H HN 0.508 nan 8.280 nan 0.000 0.510 89 H N 2.401 121.495 119.070 0.040 0.000 2.597 89 H HA 0.211 4.766 4.556 -0.002 0.000 0.303 89 H C -0.476 174.864 175.328 0.020 0.000 1.057 89 H CA -0.912 55.142 56.048 0.010 0.000 1.261 89 H CB 0.590 30.357 29.762 0.007 0.000 1.397 89 H HN 0.493 nan 8.280 nan 0.000 0.461 90 K N 5.957 126.361 120.400 0.007 0.000 2.316 90 K HA 0.146 4.465 4.320 -0.001 0.000 0.289 90 K C -0.539 175.890 176.600 -0.284 0.000 1.070 90 K CA -0.560 55.644 56.287 -0.138 0.000 0.928 90 K CB 0.481 32.903 32.500 -0.130 0.000 1.039 90 K HN 0.563 nan 8.250 nan 0.000 0.480 91 K N 4.371 124.574 120.400 -0.329 0.000 2.132 91 K HA 0.194 4.514 4.320 -0.001 0.000 0.241 91 K C -1.708 174.823 176.600 -0.115 0.000 1.000 91 K CA -2.025 54.090 56.287 -0.286 0.000 0.911 91 K CB 1.036 33.376 32.500 -0.267 0.000 1.093 91 K HN 0.433 nan 8.250 nan 0.000 0.460 92 P HA -0.193 nan 4.420 nan 0.000 0.216 92 P C 0.901 178.188 177.300 -0.022 0.000 1.150 92 P CA 1.542 64.627 63.100 -0.025 0.000 0.843 92 P CB 0.066 31.760 31.700 -0.010 0.000 0.787 93 T N -0.974 113.561 114.554 -0.033 0.000 2.472 93 T HA 0.073 4.422 4.350 -0.001 0.000 0.249 93 T C 1.650 176.339 174.700 -0.018 0.000 1.205 93 T CA 1.651 63.738 62.100 -0.022 0.000 1.268 93 T CB -1.016 67.837 68.868 -0.025 0.000 0.872 93 T HN 0.282 nan 8.240 nan 0.000 0.393 94 G N -0.379 108.403 108.800 -0.030 0.000 3.324 94 G HA2 0.668 4.627 3.960 -0.001 0.000 0.188 94 G HA3 0.668 4.627 3.960 -0.001 0.000 0.188 94 G C -0.847 174.031 174.900 -0.038 0.000 1.384 94 G CA -0.496 44.593 45.100 -0.018 0.000 0.841 94 G HN 0.348 nan 8.290 nan 0.000 0.758 95 M N 0.262 119.854 119.600 -0.015 0.000 2.619 95 M HA 0.616 5.095 4.480 -0.001 0.000 0.297 95 M C -1.642 174.709 176.300 0.085 0.000 1.229 95 M CA -0.500 54.810 55.300 0.017 0.000 0.860 95 M CB 3.089 35.691 32.600 0.003 0.000 1.741 95 M HN 0.228 nan 8.290 nan 0.000 0.462 96 I N 1.139 121.783 120.570 0.123 0.000 2.534 96 I HA 0.421 4.590 4.170 -0.001 0.000 0.288 96 I C -0.501 175.655 176.117 0.064 0.000 1.077 96 I CA -0.731 60.626 61.300 0.096 0.000 1.051 96 I CB 2.270 40.289 38.000 0.033 0.000 1.234 96 I HN 0.633 nan 8.210 nan 0.000 0.425 97 R N 6.255 126.715 120.500 -0.066 0.000 2.316 97 R HA 0.336 4.675 4.340 -0.001 0.000 0.314 97 R C 0.674 176.859 176.300 -0.191 0.000 1.069 97 R CA 0.072 55.943 56.100 -0.382 0.000 0.959 97 R CB 0.524 30.588 30.300 -0.392 0.000 0.987 97 R HN 0.818 nan 8.270 nan 0.000 0.446 98 I N 0.040 120.498 120.570 -0.186 0.000 4.154 98 I HA 0.347 4.516 4.170 -0.001 0.000 0.334 98 I C -0.206 175.882 176.117 -0.049 0.000 1.371 98 I CA -0.357 60.897 61.300 -0.076 0.000 1.110 98 I CB 0.348 38.340 38.000 -0.012 0.000 1.085 98 I HN 0.488 nan 8.210 nan 0.000 0.398 99 H N 1.346 120.245 119.070 -0.284 0.000 3.068 99 H HA 0.535 5.091 4.556 -0.001 0.000 0.342 99 H C -1.930 173.231 175.328 -0.277 0.000 1.284 99 H CA -0.242 55.641 56.048 -0.274 0.000 1.181 99 H CB 2.348 31.839 29.762 -0.451 0.000 1.898 99 H HN 0.268 nan 8.280 nan 0.000 0.540 100 Q N 2.079 121.382 119.800 -0.829 0.000 2.386 100 Q HA 0.485 4.824 4.340 -0.001 0.000 0.274 100 Q C -1.698 174.019 176.000 -0.473 0.000 1.011 100 Q CA -0.785 54.736 55.803 -0.470 0.000 0.867 100 Q CB 3.112 31.673 28.738 -0.295 0.000 1.409 100 Q HN 0.532 nan 8.270 nan 0.000 0.395 101 M N 1.652 121.125 119.600 -0.212 0.000 2.490 101 M HA 0.442 4.921 4.480 -0.001 0.000 0.286 101 M C -2.173 174.120 176.300 -0.012 0.000 1.185 101 M CA -0.364 54.888 55.300 -0.080 0.000 0.912 101 M CB 2.405 35.044 32.600 0.065 0.000 1.744 101 M HN 0.524 nan 8.290 nan 0.000 0.494 102 N N 1.059 119.778 118.700 0.032 0.000 2.335 102 N HA 0.776 5.515 4.740 -0.001 0.000 0.304 102 N C -1.519 174.073 175.510 0.135 0.000 1.135 102 N CA -0.609 52.490 53.050 0.081 0.000 0.817 102 N CB 2.135 40.647 38.487 0.042 0.000 1.294 102 N HN 0.612 nan 8.380 nan 0.000 0.497 103 S N -0.037 115.783 115.700 0.200 0.000 2.536 103 S HA 0.252 4.721 4.470 -0.001 0.000 0.287 103 S C -0.732 173.995 174.600 0.212 0.000 1.101 103 S CA -0.822 57.504 58.200 0.209 0.000 0.950 103 S CB 2.330 65.690 63.200 0.267 0.000 1.056 103 S HN 0.526 nan 8.310 nan 0.000 0.481 104 E N 2.423 122.716 120.200 0.154 0.000 2.092 104 E HA 0.391 4.740 4.350 -0.001 0.000 0.271 104 E C -1.494 175.190 176.600 0.141 0.000 0.919 104 E CA -0.684 55.799 56.400 0.138 0.000 0.760 104 E CB 0.675 30.425 29.700 0.083 0.000 1.106 104 E HN 0.425 nan 8.360 nan 0.000 0.408 105 L N 3.891 125.233 121.223 0.198 0.000 2.272 105 L HA 0.374 4.713 4.340 -0.001 0.000 0.289 105 L C -1.011 175.922 176.870 0.105 0.000 1.032 105 L CA -0.052 54.874 54.840 0.143 0.000 0.810 105 L CB 1.630 43.786 42.059 0.162 0.000 1.205 105 L HN 0.316 nan 8.230 nan 0.000 0.422 106 S N 4.032 119.757 115.700 0.043 0.000 2.437 106 S HA 0.651 5.121 4.470 -0.001 0.000 0.305 106 S C -0.713 173.867 174.600 -0.035 0.000 1.109 106 S CA -0.580 57.624 58.200 0.006 0.000 1.099 106 S CB 1.505 64.692 63.200 -0.021 0.000 1.004 106 S HN 0.404 nan 8.310 nan 0.000 0.475 107 V N 5.401 125.301 119.914 -0.023 0.000 2.357 107 V HA 0.407 4.526 4.120 -0.001 0.000 0.284 107 V C -0.232 175.809 176.094 -0.088 0.000 1.018 107 V CA -0.649 61.629 62.300 -0.038 0.000 0.841 107 V CB 0.749 32.604 31.823 0.054 0.000 0.991 107 V HN 0.723 nan 8.190 nan 0.000 0.437 108 L N 3.859 124.931 121.223 -0.253 0.000 2.343 108 L HA 0.821 5.160 4.340 -0.001 0.000 0.275 108 L C 0.714 177.560 176.870 -0.040 0.000 1.056 108 L CA -0.390 54.292 54.840 -0.263 0.000 0.804 108 L CB 1.382 43.068 42.059 -0.622 0.000 1.203 108 L HN 0.686 nan 8.230 nan 0.000 0.440 109 A N 0.000 122.839 122.820 0.031 0.000 2.254 109 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 109 A CA 0.000 52.090 52.037 0.089 0.000 0.836 109 A CB 0.000 18.966 19.000 -0.056 0.000 0.831 109 A HN 0.000 nan 8.150 nan 0.000 0.486