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 3kfd_1_G DATA FIRST_RESID 20 DATA SEQUENCE GAVKFPQLcK FcDVRFSTcD NQKScMSNcS ITSIcEKPQE VcVAVWRKND DATA SEQUENCE ENITLETVcH DPKLPYHDFI LEDAASPKcI MKEKKKPGET FFMcScSSDE DATA SEQUENCE cNDNIIFSE 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 20 G HA2 0.000 nan 3.960 nan 0.000 0.244 20 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 20 G C 0.000 174.902 174.900 0.004 0.000 0.946 20 G CA 0.000 45.105 45.100 0.008 0.000 0.502 21 A N -0.218 122.606 122.820 0.007 0.000 2.574 21 A HA 0.578 4.898 4.320 -0.000 0.000 0.246 21 A C -0.215 177.364 177.584 -0.008 0.000 1.025 21 A CA 0.437 52.472 52.037 -0.003 0.000 1.043 21 A CB 0.216 19.217 19.000 0.002 0.000 1.177 21 A HN 1.523 nan 8.150 nan 0.000 0.526 22 V N 0.784 120.704 119.914 0.008 0.000 2.555 22 V HA 0.603 4.723 4.120 -0.000 0.000 0.302 22 V C -0.579 175.505 176.094 -0.017 0.000 1.038 22 V CA -0.576 61.737 62.300 0.022 0.000 0.887 22 V CB 1.563 33.467 31.823 0.135 0.000 0.991 22 V HN 0.364 nan 8.190 nan 0.000 0.434 23 K N 4.487 124.782 120.400 -0.176 0.000 2.581 23 K HA 0.688 5.008 4.320 -0.000 0.000 0.249 23 K C -1.793 174.551 176.600 -0.427 0.000 0.966 23 K CA -0.297 55.880 56.287 -0.183 0.000 0.811 23 K CB 2.171 34.570 32.500 -0.169 0.000 1.223 23 K HN 0.502 nan 8.250 nan 0.000 0.438 24 F N 2.553 122.503 119.950 0.000 0.000 2.569 24 F HA 0.381 4.908 4.527 -0.000 0.000 0.312 24 F C -2.009 173.792 175.800 0.003 0.000 1.109 24 F CA -1.899 56.102 58.000 0.002 0.000 0.919 24 F CB 1.817 40.819 39.000 0.002 0.000 1.211 24 F HN 0.343 nan 8.300 nan 0.000 0.446 25 P HA 0.093 nan 4.420 nan 0.000 0.268 25 P C -1.389 175.980 177.300 0.116 0.000 1.205 25 P CA -0.321 62.851 63.100 0.119 0.000 0.771 25 P CB 1.008 32.770 31.700 0.104 0.000 0.858 26 Q N 1.821 121.668 119.800 0.078 0.000 2.207 26 Q HA 0.576 4.916 4.340 -0.000 0.000 0.237 26 Q C -0.705 175.328 176.000 0.055 0.000 0.998 26 Q CA -1.122 54.716 55.803 0.059 0.000 0.951 26 Q CB 0.749 29.512 28.738 0.041 0.000 1.213 26 Q HN 0.334 nan 8.270 nan 0.000 0.499 27 L N 0.525 121.773 121.223 0.041 0.000 2.312 27 L HA 0.545 4.885 4.340 -0.000 0.000 0.281 27 L C -0.747 176.148 176.870 0.041 0.000 1.070 27 L CA -0.820 54.047 54.840 0.046 0.000 0.805 27 L CB 1.358 43.437 42.059 0.032 0.000 1.174 27 L HN 0.709 nan 8.230 nan 0.000 0.434 28 c N 1.413 120.051 118.600 0.063 0.000 2.994 28 c HA 0.418 4.987 4.570 -0.000 0.000 0.305 28 c C -0.307 173.825 174.090 0.071 0.000 1.251 28 c CA -1.420 54.933 56.329 0.040 0.000 1.478 28 c CB 2.257 44.770 42.510 0.006 0.000 1.922 28 c HN 0.604 nan 8.230 nan 0.000 0.472 29 K N 1.236 121.655 120.400 0.031 0.000 2.401 29 K HA 0.314 4.634 4.320 -0.000 0.000 0.278 29 K C -0.884 175.760 176.600 0.073 0.000 1.018 29 K CA 0.158 56.479 56.287 0.057 0.000 0.981 29 K CB 0.142 32.655 32.500 0.022 0.000 0.933 29 K HN 0.654 nan 8.250 nan 0.000 0.477 30 F N 2.212 122.169 119.950 0.013 0.000 2.708 30 F HA 0.159 4.685 4.527 -0.000 0.000 0.344 30 F C 0.041 175.856 175.800 0.026 0.000 1.447 30 F CA -0.926 57.084 58.000 0.017 0.000 1.140 30 F CB 0.284 39.294 39.000 0.017 0.000 1.657 30 F HN 0.448 nan 8.300 nan 0.000 0.598 31 c N 0.998 119.745 118.600 0.245 0.000 3.038 31 c HA 0.196 4.766 4.570 -0.000 0.000 0.279 31 c C 0.861 175.058 174.090 0.177 0.000 1.276 31 c CA 0.074 56.516 56.329 0.188 0.000 1.697 31 c CB -1.417 41.162 42.510 0.116 0.000 2.032 31 c HN 0.806 nan 8.230 nan 0.000 0.636 32 D N -0.039 120.470 120.400 0.183 0.000 3.775 32 D HA -0.185 4.455 4.640 -0.000 0.000 0.161 32 D C -0.278 176.076 176.300 0.091 0.000 1.031 32 D CA 1.339 55.426 54.000 0.145 0.000 1.081 32 D CB -1.022 39.889 40.800 0.185 0.000 0.557 32 D HN 0.170 nan 8.370 nan 0.000 0.607 33 V N 2.742 122.707 119.914 0.085 0.000 2.333 33 V HA 0.486 4.606 4.120 -0.000 0.000 0.274 33 V C 0.513 176.622 176.094 0.025 0.000 1.028 33 V CA -0.367 61.955 62.300 0.036 0.000 0.851 33 V CB 1.249 33.084 31.823 0.020 0.000 1.000 33 V HN 0.226 nan 8.190 nan 0.000 0.456 34 R N 2.785 123.295 120.500 0.018 0.000 2.854 34 R HA 0.543 4.883 4.340 -0.000 0.000 0.271 34 R C -0.724 175.586 176.300 0.017 0.000 0.996 34 R CA -0.940 55.196 56.100 0.059 0.000 0.961 34 R CB 1.664 32.019 30.300 0.091 0.000 1.182 34 R HN 0.458 nan 8.270 nan 0.000 0.479 35 F N 0.446 120.399 119.950 0.006 0.000 2.563 35 F HA 0.048 4.575 4.527 -0.000 0.000 0.363 35 F C 1.422 177.226 175.800 0.007 0.000 1.123 35 F CA 1.285 59.281 58.000 -0.006 0.000 1.307 35 F CB 0.814 39.812 39.000 -0.003 0.000 1.115 35 F HN 0.313 nan 8.300 nan 0.000 0.592 36 S N 0.496 116.289 115.700 0.155 0.000 2.715 36 S HA 0.582 5.052 4.470 -0.000 0.000 0.307 36 S C 0.429 175.119 174.600 0.151 0.000 1.119 36 S CA 0.064 58.343 58.200 0.132 0.000 0.937 36 S CB 1.550 64.812 63.200 0.103 0.000 1.150 36 S HN 0.745 nan 8.310 nan 0.000 0.521 37 T N -1.785 112.850 114.554 0.136 0.000 3.041 37 T HA 0.192 4.541 4.350 -0.000 0.000 0.276 37 T C 0.819 175.594 174.700 0.123 0.000 0.948 37 T CA 0.053 62.222 62.100 0.116 0.000 0.885 37 T CB -0.908 68.009 68.868 0.082 0.000 1.175 37 T HN 0.639 nan 8.240 nan 0.000 0.529 38 c N 3.133 121.831 118.600 0.164 0.000 2.590 38 c HA 0.553 5.123 4.570 -0.000 0.000 0.411 38 c C -0.268 173.925 174.090 0.172 0.000 1.420 38 c CA 0.256 56.672 56.329 0.145 0.000 1.643 38 c CB -1.347 41.272 42.510 0.181 0.000 2.528 38 c HN 0.725 nan 8.230 nan 0.000 0.606 39 D N 3.347 123.733 120.400 -0.022 0.000 2.720 39 D HA 0.203 4.843 4.640 -0.000 0.000 0.239 39 D C -0.220 175.953 176.300 -0.212 0.000 1.218 39 D CA -0.319 53.630 54.000 -0.086 0.000 0.748 39 D CB 0.555 41.402 40.800 0.078 0.000 1.387 39 D HN 0.627 nan 8.370 nan 0.000 0.438 40 N N 0.735 119.250 118.700 -0.307 0.000 2.701 40 N HA -0.228 4.512 4.740 -0.000 0.000 0.250 40 N C -1.050 174.309 175.510 -0.253 0.000 1.046 40 N CA 1.217 54.111 53.050 -0.261 0.000 0.733 40 N CB -0.541 37.869 38.487 -0.129 0.000 0.973 40 N HN 0.424 nan 8.380 nan 0.000 0.541 41 Q N -0.845 118.739 119.800 -0.359 0.000 2.394 41 Q HA 0.233 4.573 4.340 -0.000 0.000 0.273 41 Q C 1.010 176.888 176.000 -0.204 0.000 1.089 41 Q CA -0.791 54.877 55.803 -0.225 0.000 0.812 41 Q CB 1.450 30.103 28.738 -0.142 0.000 1.353 41 Q HN 0.371 nan 8.270 nan 0.000 0.438 42 K N -0.601 119.755 120.400 -0.074 0.000 2.209 42 K HA -0.053 4.267 4.320 -0.000 0.000 0.204 42 K C 0.397 177.068 176.600 0.119 0.000 1.048 42 K CA 1.091 57.385 56.287 0.012 0.000 0.940 42 K CB 0.129 32.629 32.500 0.000 0.000 0.729 42 K HN 0.402 nan 8.250 nan 0.000 0.451 43 S N -1.016 114.742 115.700 0.097 0.000 2.556 43 S HA 0.482 4.952 4.470 -0.000 0.000 0.280 43 S C -0.892 173.748 174.600 0.067 0.000 1.141 43 S CA -1.238 57.025 58.200 0.105 0.000 0.883 43 S CB 1.067 64.276 63.200 0.015 0.000 1.103 43 S HN 0.193 nan 8.310 nan 0.000 0.453 44 c N 2.482 121.128 118.600 0.077 0.000 2.719 44 c HA 0.776 5.346 4.570 -0.000 0.000 0.327 44 c C -0.232 173.871 174.090 0.023 0.000 1.238 44 c CA -0.633 55.726 56.329 0.050 0.000 1.727 44 c CB 1.398 43.958 42.510 0.082 0.000 2.256 44 c HN 0.963 nan 8.230 nan 0.000 0.489 45 M N 2.003 121.618 119.600 0.026 0.000 2.055 45 M HA 0.215 4.695 4.480 -0.000 0.000 0.346 45 M C 1.368 177.686 176.300 0.031 0.000 1.074 45 M CA -0.008 55.302 55.300 0.018 0.000 1.009 45 M CB 1.015 33.624 32.600 0.015 0.000 1.423 45 M HN 0.868 nan 8.290 nan 0.000 0.410 46 S N 3.187 118.903 115.700 0.026 0.000 2.402 46 S HA -0.155 4.315 4.470 -0.000 0.000 0.233 46 S C 0.880 175.504 174.600 0.041 0.000 1.030 46 S CA 1.164 59.388 58.200 0.039 0.000 1.003 46 S CB -0.626 62.587 63.200 0.021 0.000 0.813 46 S HN 0.812 nan 8.310 nan 0.000 0.477 47 N N 1.468 120.187 118.700 0.031 0.000 2.837 47 N HA -0.166 4.574 4.740 -0.000 0.000 0.293 47 N C -0.387 175.147 175.510 0.040 0.000 1.035 47 N CA 0.943 54.012 53.050 0.032 0.000 0.831 47 N CB -1.656 36.848 38.487 0.029 0.000 0.957 47 N HN 0.674 nan 8.380 nan 0.000 0.594 48 c N 1.388 120.013 118.600 0.043 0.000 2.285 48 c HA 0.379 4.949 4.570 -0.000 0.000 0.335 48 c C 1.705 175.825 174.090 0.051 0.000 1.267 48 c CA -0.641 55.720 56.329 0.053 0.000 1.762 48 c CB -0.127 42.420 42.510 0.063 0.000 2.365 48 c HN 0.574 nan 8.230 nan 0.000 0.527 49 S N 4.630 120.359 115.700 0.048 0.000 2.723 49 S HA 0.111 4.581 4.470 -0.000 0.000 0.231 49 S C 0.348 174.974 174.600 0.044 0.000 0.967 49 S CA 0.491 58.715 58.200 0.040 0.000 0.958 49 S CB -0.715 62.505 63.200 0.034 0.000 0.778 49 S HN 0.769 nan 8.310 nan 0.000 0.537 50 I N 1.574 122.179 120.570 0.059 0.000 2.382 50 I HA 0.245 4.415 4.170 -0.000 0.000 0.286 50 I C -0.460 175.707 176.117 0.083 0.000 1.002 50 I CA -0.217 61.124 61.300 0.068 0.000 1.135 50 I CB 1.911 39.962 38.000 0.084 0.000 1.288 50 I HN -0.153 nan 8.210 nan 0.000 0.448 51 T N 4.404 118.998 114.554 0.065 0.000 2.786 51 T HA 0.485 4.834 4.350 -0.000 0.000 0.283 51 T C -0.186 174.556 174.700 0.070 0.000 0.992 51 T CA -0.622 61.520 62.100 0.070 0.000 0.954 51 T CB 1.399 70.294 68.868 0.045 0.000 0.934 51 T HN 0.710 nan 8.240 nan 0.000 0.440 52 S N 2.795 118.557 115.700 0.104 0.000 2.599 52 S HA 0.744 5.214 4.470 -0.000 0.000 0.294 52 S C -0.521 174.136 174.600 0.095 0.000 1.094 52 S CA -1.031 57.221 58.200 0.086 0.000 0.931 52 S CB 0.954 64.201 63.200 0.079 0.000 1.093 52 S HN 0.594 nan 8.310 nan 0.000 0.488 53 I N 1.544 122.154 120.570 0.066 0.000 2.371 53 I HA 0.225 4.395 4.170 -0.000 0.000 0.290 53 I C -0.002 176.168 176.117 0.090 0.000 1.028 53 I CA -0.687 60.657 61.300 0.072 0.000 1.345 53 I CB 0.529 38.562 38.000 0.056 0.000 1.407 53 I HN 0.615 nan 8.210 nan 0.000 0.501 54 c N 6.252 124.917 118.600 0.109 0.000 2.648 54 c HA 0.014 4.584 4.570 -0.000 0.000 0.415 54 c C 1.932 176.072 174.090 0.083 0.000 1.366 54 c CA -0.485 55.919 56.329 0.125 0.000 1.756 54 c CB -0.688 41.886 42.510 0.107 0.000 2.549 54 c HN 0.871 nan 8.230 nan 0.000 0.597 55 E N 2.403 122.648 120.200 0.075 0.000 2.077 55 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 55 E C 0.108 176.728 176.600 0.035 0.000 0.989 55 E CA 0.882 57.309 56.400 0.045 0.000 0.800 55 E CB 0.003 29.723 29.700 0.033 0.000 0.746 55 E HN 0.659 nan 8.360 nan 0.000 0.452 56 K N 2.301 122.722 120.400 0.035 0.000 2.285 56 K HA 0.111 4.431 4.320 -0.000 0.000 0.286 56 K C -1.807 174.798 176.600 0.010 0.000 1.072 56 K CA -1.716 54.578 56.287 0.012 0.000 0.913 56 K CB 1.417 33.916 32.500 -0.002 0.000 1.067 56 K HN -0.024 nan 8.250 nan 0.000 0.479 57 P HA -0.247 nan 4.420 nan 0.000 0.221 57 P C 0.878 178.174 177.300 -0.005 0.000 1.145 57 P CA 1.357 64.455 63.100 -0.002 0.000 0.795 57 P CB 0.317 31.991 31.700 -0.044 0.000 0.775 58 Q N -0.092 119.697 119.800 -0.019 0.000 2.389 58 Q HA 0.015 4.355 4.340 -0.000 0.000 0.204 58 Q C 0.660 176.644 176.000 -0.027 0.000 0.944 58 Q CA 0.510 56.299 55.803 -0.024 0.000 0.908 58 Q CB -0.579 28.138 28.738 -0.035 0.000 1.002 58 Q HN 0.345 nan 8.270 nan 0.000 0.493 59 E N 1.249 121.434 120.200 -0.025 0.000 2.447 59 E HA 0.205 4.555 4.350 -0.000 0.000 0.259 59 E C 0.081 176.671 176.600 -0.018 0.000 1.196 59 E CA 0.265 56.644 56.400 -0.034 0.000 0.995 59 E CB 0.910 30.603 29.700 -0.011 0.000 0.974 59 E HN 0.211 nan 8.360 nan 0.000 0.465 60 V N -2.359 117.540 119.914 -0.026 0.000 3.105 60 V HA 0.485 4.605 4.120 -0.000 0.000 0.311 60 V C -0.393 175.674 176.094 -0.045 0.000 1.287 60 V CA -1.195 61.092 62.300 -0.022 0.000 1.066 60 V CB 1.257 33.070 31.823 -0.017 0.000 1.105 60 V HN 0.775 nan 8.190 nan 0.000 0.462 61 c N 0.509 119.077 118.600 -0.054 0.000 2.459 61 c HA 0.883 5.453 4.570 -0.000 0.000 0.374 61 c C 0.176 174.195 174.090 -0.119 0.000 1.241 61 c CA -0.225 56.047 56.329 -0.094 0.000 2.352 61 c CB 0.530 42.998 42.510 -0.071 0.000 2.490 61 c HN 0.746 nan 8.230 nan 0.000 0.583 62 V N 1.114 120.919 119.914 -0.181 0.000 2.925 62 V HA 0.858 4.978 4.120 -0.000 0.000 0.311 62 V C -0.326 175.669 176.094 -0.164 0.000 1.104 62 V CA -0.454 61.729 62.300 -0.196 0.000 0.954 62 V CB 1.889 33.499 31.823 -0.355 0.000 1.022 62 V HN 1.109 nan 8.190 nan 0.000 0.427 63 A N 2.866 125.620 122.820 -0.109 0.000 2.446 63 A HA 0.807 5.127 4.320 -0.000 0.000 0.282 63 A C -1.290 176.275 177.584 -0.033 0.000 1.102 63 A CA -0.432 51.564 52.037 -0.068 0.000 0.737 63 A CB 1.546 20.501 19.000 -0.074 0.000 1.212 63 A HN 0.733 nan 8.150 nan 0.000 0.434 64 V N 2.087 121.998 119.914 -0.004 0.000 2.357 64 V HA 0.422 4.542 4.120 -0.000 0.000 0.284 64 V C -0.771 175.306 176.094 -0.028 0.000 1.018 64 V CA -0.313 61.953 62.300 -0.056 0.000 0.841 64 V CB 1.166 33.021 31.823 0.052 0.000 0.991 64 V HN 0.892 nan 8.190 nan 0.000 0.437 65 W N 6.914 128.071 121.300 -0.239 0.000 2.278 65 W HA 0.593 5.252 4.660 -0.000 0.000 0.317 65 W C 0.129 176.550 176.519 -0.165 0.000 1.030 65 W CA -0.660 56.610 57.345 -0.126 0.000 1.334 65 W CB 0.839 30.304 29.460 0.009 0.000 1.215 65 W HN 0.440 nan 8.180 nan 0.000 0.405 66 R N 5.272 125.418 120.500 -0.590 0.000 2.310 66 R HA 0.202 4.542 4.340 -0.000 0.000 0.316 66 R C -0.575 175.278 176.300 -0.746 0.000 1.004 66 R CA -0.895 54.899 56.100 -0.511 0.000 0.900 66 R CB 1.569 31.720 30.300 -0.248 0.000 1.152 66 R HN 0.306 nan 8.270 nan 0.000 0.513 67 K N 3.226 123.088 120.400 -0.895 0.000 2.257 67 K HA 0.047 4.367 4.320 -0.000 0.000 0.270 67 K C 0.428 176.868 176.600 -0.267 0.000 1.098 67 K CA -0.318 55.571 56.287 -0.664 0.000 0.943 67 K CB 0.340 32.425 32.500 -0.693 0.000 1.316 67 K HN 0.349 nan 8.250 nan 0.000 0.447 68 N N 3.227 121.800 118.700 -0.212 0.000 2.024 68 N HA -0.155 4.585 4.740 -0.000 0.000 0.189 68 N C 0.425 175.900 175.510 -0.058 0.000 1.095 68 N CA 1.796 54.782 53.050 -0.107 0.000 0.890 68 N CB 0.142 38.568 38.487 -0.101 0.000 1.050 68 N HN 0.617 nan 8.380 nan 0.000 0.429 69 D N -1.086 119.289 120.400 -0.042 0.000 3.154 69 D HA 0.159 4.799 4.640 -0.000 0.000 0.278 69 D C 1.486 177.783 176.300 -0.005 0.000 1.460 69 D CA 0.565 54.558 54.000 -0.013 0.000 1.114 69 D CB 0.001 40.800 40.800 -0.002 0.000 1.151 69 D HN 0.406 nan 8.370 nan 0.000 0.376 70 E N 0.186 120.389 120.200 0.004 0.000 2.290 70 E HA 0.052 4.402 4.350 -0.000 0.000 0.197 70 E C 0.152 176.772 176.600 0.033 0.000 0.948 70 E CA -0.114 56.299 56.400 0.023 0.000 0.895 70 E CB 0.346 30.067 29.700 0.034 0.000 0.865 70 E HN 0.215 nan 8.360 nan 0.000 0.486 71 N N 0.991 119.706 118.700 0.025 0.000 2.487 71 N HA 0.280 5.019 4.740 -0.000 0.000 0.292 71 N C -0.791 174.638 175.510 -0.136 0.000 1.108 71 N CA -0.321 52.755 53.050 0.044 0.000 0.956 71 N CB 1.060 39.633 38.487 0.142 0.000 1.176 71 N HN -0.128 nan 8.380 nan 0.000 0.484 72 I N 0.391 120.865 120.570 -0.159 0.000 2.509 72 I HA 0.418 4.588 4.170 -0.000 0.000 0.293 72 I C -0.368 175.511 176.117 -0.397 0.000 1.020 72 I CA -0.940 60.155 61.300 -0.342 0.000 1.088 72 I CB 2.159 40.023 38.000 -0.226 0.000 1.267 72 I HN 0.755 nan 8.210 nan 0.000 0.430 73 T N 3.613 117.868 114.554 -0.498 0.000 2.881 73 T HA 0.658 5.008 4.350 -0.000 0.000 0.290 73 T C -1.018 173.518 174.700 -0.274 0.000 1.000 73 T CA -0.699 61.172 62.100 -0.381 0.000 0.978 73 T CB 1.890 70.522 68.868 -0.395 0.000 0.997 73 T HN 0.337 nan 8.240 nan 0.000 0.443 74 L N 1.948 123.109 121.223 -0.103 0.000 2.307 74 L HA 0.663 5.003 4.340 -0.000 0.000 0.284 74 L C -0.239 176.636 176.870 0.008 0.000 1.023 74 L CA -0.437 54.408 54.840 0.009 0.000 0.810 74 L CB 1.414 43.538 42.059 0.108 0.000 1.231 74 L HN 0.927 nan 8.230 nan 0.000 0.423 75 E N 2.755 122.967 120.200 0.019 0.000 2.165 75 E HA 0.511 4.861 4.350 -0.000 0.000 0.266 75 E C -1.463 175.130 176.600 -0.012 0.000 0.889 75 E CA -0.474 55.944 56.400 0.030 0.000 0.756 75 E CB 1.223 30.980 29.700 0.095 0.000 1.131 75 E HN 0.714 nan 8.360 nan 0.000 0.411 76 T N 0.989 115.516 114.554 -0.045 0.000 2.847 76 T HA 0.610 4.960 4.350 -0.000 0.000 0.291 76 T C -0.221 174.300 174.700 -0.299 0.000 0.998 76 T CA -0.704 61.320 62.100 -0.127 0.000 0.967 76 T CB 0.969 69.799 68.868 -0.063 0.000 0.954 76 T HN 0.278 nan 8.240 nan 0.000 0.441 77 V N -0.974 118.637 119.914 -0.504 0.000 3.232 77 V HA 0.771 4.891 4.120 -0.000 0.000 0.303 77 V C -0.234 175.369 176.094 -0.819 0.000 1.311 77 V CA -1.254 60.388 62.300 -1.097 0.000 1.061 77 V CB 1.141 32.426 31.823 -0.897 0.000 1.085 77 V HN 1.041 nan 8.190 nan 0.000 0.447 78 c N 2.367 120.406 118.600 -0.934 0.000 2.466 78 c HA 0.806 5.376 4.570 -0.000 0.000 0.379 78 c C -0.041 173.984 174.090 -0.109 0.000 1.251 78 c CA 0.342 56.520 56.329 -0.251 0.000 2.263 78 c CB -0.574 41.997 42.510 0.102 0.000 2.511 78 c HN 1.145 nan 8.230 nan 0.000 0.573 79 H N 0.967 119.935 119.070 -0.171 0.000 3.112 79 H HA 0.139 4.695 4.556 -0.000 0.000 0.347 79 H C -1.751 173.538 175.328 -0.065 0.000 1.188 79 H CA -0.394 55.569 56.048 -0.140 0.000 1.240 79 H CB 1.653 31.224 29.762 -0.318 0.000 1.920 79 H HN 0.638 nan 8.280 nan 0.000 0.535 80 D N 5.246 125.236 120.400 -0.684 0.000 2.339 80 D HA 0.072 4.712 4.640 -0.000 0.000 0.256 80 D C -1.419 174.627 176.300 -0.423 0.000 1.214 80 D CA -1.783 51.954 54.000 -0.439 0.000 0.877 80 D CB 1.771 42.382 40.800 -0.314 0.000 1.111 80 D HN 0.365 nan 8.370 nan 0.000 0.478 81 P HA -0.173 nan 4.420 nan 0.000 0.218 81 P C 0.600 177.903 177.300 0.004 0.000 1.146 81 P CA 1.093 64.183 63.100 -0.016 0.000 0.813 81 P CB 0.279 31.975 31.700 -0.006 0.000 0.778 82 K N -1.301 119.075 120.400 -0.040 0.000 2.574 82 K HA 0.021 4.341 4.320 -0.000 0.000 0.193 82 K C 0.546 177.159 176.600 0.022 0.000 1.035 82 K CA 0.320 56.602 56.287 -0.008 0.000 0.982 82 K CB -0.251 32.234 32.500 -0.024 0.000 0.795 82 K HN 0.169 nan 8.250 nan 0.000 0.491 83 L N 0.691 121.941 121.223 0.044 0.000 2.303 83 L HA 0.381 4.721 4.340 -0.000 0.000 0.266 83 L C -2.491 174.568 176.870 0.315 0.000 1.011 83 L CA -2.390 52.545 54.840 0.158 0.000 0.818 83 L CB 1.295 43.452 42.059 0.164 0.000 1.326 83 L HN -0.147 nan 8.230 nan 0.000 0.435 84 P HA 0.203 nan 4.420 nan 0.000 0.301 84 P C -1.693 175.709 177.300 0.169 0.000 1.338 84 P CA -0.405 62.812 63.100 0.196 0.000 0.834 84 P CB 0.764 32.510 31.700 0.078 0.000 0.967 85 Y N 3.547 123.839 120.300 -0.014 0.000 2.353 85 Y HA 0.230 4.780 4.550 -0.000 0.000 0.340 85 Y C 0.912 176.837 175.900 0.042 0.000 0.972 85 Y CA 0.377 58.345 58.100 -0.220 0.000 1.157 85 Y CB -0.004 38.183 38.460 -0.454 0.000 1.157 85 Y HN 0.641 nan 8.280 nan 0.000 0.495 86 H N 3.205 122.170 119.070 -0.174 0.000 2.862 86 H HA -0.215 4.341 4.556 -0.000 0.000 0.290 86 H C -0.602 174.603 175.328 -0.205 0.000 1.211 86 H CA 0.721 56.728 56.048 -0.068 0.000 1.140 86 H CB -0.981 28.902 29.762 0.201 0.000 1.341 86 H HN 0.765 nan 8.280 nan 0.000 0.392 87 D N -1.675 118.618 120.400 -0.179 0.000 2.737 87 D HA -0.165 4.475 4.640 -0.000 0.000 0.243 87 D C -0.869 174.964 176.300 -0.779 0.000 1.109 87 D CA 1.458 55.201 54.000 -0.429 0.000 0.702 87 D CB -1.283 39.203 40.800 -0.523 0.000 1.068 87 D HN 0.308 nan 8.370 nan 0.000 0.432 88 F N -0.264 119.713 119.950 0.044 0.000 2.604 88 F HA 0.413 4.940 4.527 -0.000 0.000 0.316 88 F C 0.618 176.471 175.800 0.089 0.000 1.136 88 F CA -0.918 57.120 58.000 0.065 0.000 0.989 88 F CB 1.095 40.158 39.000 0.105 0.000 1.258 88 F HN -0.201 nan 8.300 nan 0.000 0.451 89 I N 4.118 124.833 120.570 0.243 0.000 2.471 89 I HA 0.133 4.303 4.170 -0.000 0.000 0.286 89 I C 0.004 176.225 176.117 0.174 0.000 1.079 89 I CA -0.341 61.062 61.300 0.173 0.000 1.398 89 I CB 0.682 38.750 38.000 0.114 0.000 1.403 89 I HN 0.431 nan 8.210 nan 0.000 0.530 90 L N 7.345 128.663 121.223 0.159 0.000 2.415 90 L HA 0.078 4.418 4.340 -0.000 0.000 0.269 90 L C 1.290 178.209 176.870 0.082 0.000 1.244 90 L CA -0.057 54.858 54.840 0.125 0.000 1.113 90 L CB -0.299 41.840 42.059 0.132 0.000 1.352 90 L HN 0.655 nan 8.230 nan 0.000 0.433 91 E N 1.342 121.587 120.200 0.074 0.000 2.170 91 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 91 E C 0.992 177.613 176.600 0.034 0.000 0.981 91 E CA 0.833 57.264 56.400 0.051 0.000 0.830 91 E CB 0.164 29.894 29.700 0.051 0.000 0.775 91 E HN 0.742 nan 8.360 nan 0.000 0.470 92 D N 0.039 120.457 120.400 0.031 0.000 2.325 92 D HA 0.091 4.731 4.640 -0.000 0.000 0.225 92 D C 0.966 177.272 176.300 0.009 0.000 1.096 92 D CA 0.159 54.167 54.000 0.014 0.000 0.844 92 D CB -0.054 40.748 40.800 0.005 0.000 0.925 92 D HN -0.009 nan 8.370 nan 0.000 0.513 93 A N 0.082 122.913 122.820 0.019 0.000 2.236 93 A HA 0.471 4.791 4.320 -0.000 0.000 0.214 93 A C 1.662 179.249 177.584 0.005 0.000 1.287 93 A CA 0.526 52.570 52.037 0.013 0.000 0.909 93 A CB -0.459 18.557 19.000 0.027 0.000 0.839 93 A HN 0.355 nan 8.150 nan 0.000 0.486 94 A N -1.231 121.591 122.820 0.004 0.000 2.508 94 A HA 0.471 4.791 4.320 -0.000 0.000 0.250 94 A C 0.990 178.572 177.584 -0.002 0.000 1.208 94 A CA 0.513 52.551 52.037 0.002 0.000 0.960 94 A CB -0.100 18.903 19.000 0.005 0.000 1.099 94 A HN 0.406 nan 8.150 nan 0.000 0.542 95 S N 1.050 116.746 115.700 -0.007 0.000 2.584 95 S HA 0.379 4.849 4.470 -0.000 0.000 0.273 95 S C -1.242 173.349 174.600 -0.015 0.000 1.311 95 S CA -1.173 57.020 58.200 -0.012 0.000 1.034 95 S CB 1.030 64.220 63.200 -0.017 0.000 0.939 95 S HN 0.244 nan 8.310 nan 0.000 0.513 96 P HA 0.073 nan 4.420 nan 0.000 0.227 96 P C -0.315 176.971 177.300 -0.024 0.000 1.161 96 P CA 0.721 63.811 63.100 -0.016 0.000 0.788 96 P CB 0.256 31.949 31.700 -0.012 0.000 0.822 97 K N -1.073 119.309 120.400 -0.030 0.000 2.306 97 K HA 0.435 4.754 4.320 -0.000 0.000 0.236 97 K C -0.864 175.702 176.600 -0.056 0.000 1.013 97 K CA -0.781 55.481 56.287 -0.043 0.000 0.857 97 K CB 1.804 34.278 32.500 -0.043 0.000 1.214 97 K HN -0.207 nan 8.250 nan 0.000 0.449 98 c N 3.601 122.154 118.600 -0.079 0.000 2.170 98 c HA 0.433 5.003 4.570 -0.000 0.000 0.339 98 c C -0.162 173.839 174.090 -0.149 0.000 1.056 98 c CA -0.744 55.523 56.329 -0.103 0.000 1.535 98 c CB -1.807 40.637 42.510 -0.111 0.000 1.785 98 c HN 0.626 nan 8.230 nan 0.000 0.440 99 I N 3.265 123.760 120.570 -0.125 0.000 2.304 99 I HA 0.433 4.603 4.170 -0.000 0.000 0.291 99 I C 0.136 176.163 176.117 -0.150 0.000 1.018 99 I CA -0.364 60.848 61.300 -0.147 0.000 1.260 99 I CB 0.806 38.757 38.000 -0.081 0.000 1.390 99 I HN 0.255 nan 8.210 nan 0.000 0.475 100 M N 6.297 125.739 119.600 -0.264 0.000 2.513 100 M HA 0.127 4.607 4.480 -0.000 0.000 0.341 100 M C -0.053 176.280 176.300 0.056 0.000 1.689 100 M CA 0.804 56.013 55.300 -0.152 0.000 1.202 100 M CB -0.634 31.729 32.600 -0.396 0.000 1.996 100 M HN 0.581 nan 8.290 nan 0.000 0.458 101 K N 2.823 123.239 120.400 0.026 0.000 2.206 101 K HA 0.132 4.452 4.320 -0.000 0.000 0.268 101 K C 0.380 176.955 176.600 -0.041 0.000 1.111 101 K CA -0.360 55.934 56.287 0.012 0.000 0.955 101 K CB 0.724 33.220 32.500 -0.006 0.000 1.406 101 K HN 0.472 nan 8.250 nan 0.000 0.427 102 E N 3.929 124.046 120.200 -0.138 0.000 2.452 102 E HA -0.070 4.280 4.350 -0.000 0.000 0.261 102 E C -0.398 176.049 176.600 -0.256 0.000 0.987 102 E CA 0.689 56.802 56.400 -0.477 0.000 0.926 102 E CB 0.584 29.572 29.700 -1.186 0.000 0.934 102 E HN 0.257 nan 8.360 nan 0.000 0.452 103 K N 3.256 123.553 120.400 -0.172 0.000 2.303 103 K HA 0.437 4.757 4.320 -0.000 0.000 0.233 103 K C -0.419 176.142 176.600 -0.066 0.000 1.046 103 K CA -0.811 55.389 56.287 -0.145 0.000 0.895 103 K CB 0.738 32.957 32.500 -0.468 0.000 1.220 103 K HN 0.340 nan 8.250 nan 0.000 0.470 104 K N 1.541 121.940 120.400 -0.002 0.000 2.367 104 K HA 0.324 4.644 4.320 -0.000 0.000 0.263 104 K C -0.567 176.047 176.600 0.023 0.000 1.000 104 K CA -0.404 55.892 56.287 0.015 0.000 0.891 104 K CB 1.549 34.060 32.500 0.018 0.000 1.117 104 K HN 0.334 nan 8.250 nan 0.000 0.443 105 K N 3.441 123.844 120.400 0.005 0.000 2.468 105 K HA 0.386 4.706 4.320 -0.000 0.000 0.252 105 K C -2.765 173.835 176.600 0.000 0.000 0.932 105 K CA -2.085 54.185 56.287 -0.028 0.000 0.794 105 K CB 1.693 34.111 32.500 -0.136 0.000 1.241 105 K HN 0.173 nan 8.250 nan 0.000 0.428 106 P HA 0.007 nan 4.420 nan 0.000 0.266 106 P C 0.198 177.501 177.300 0.005 0.000 1.193 106 P CA 0.804 63.901 63.100 -0.006 0.000 0.770 106 P CB 0.476 32.164 31.700 -0.020 0.000 0.836 107 G N 1.078 109.884 108.800 0.010 0.000 2.269 107 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.277 107 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.277 107 G C -0.155 174.756 174.900 0.018 0.000 1.008 107 G CA 0.844 45.950 45.100 0.011 0.000 0.774 107 G HN 0.841 nan 8.290 nan 0.000 0.511 108 E N -1.943 118.281 120.200 0.040 0.000 2.419 108 E HA 0.449 4.799 4.350 -0.000 0.000 0.285 108 E C -0.268 176.406 176.600 0.124 0.000 1.079 108 E CA -0.523 55.912 56.400 0.058 0.000 0.864 108 E CB -0.100 29.619 29.700 0.033 0.000 1.216 108 E HN 0.370 nan 8.360 nan 0.000 0.428 109 T N 0.300 114.957 114.554 0.171 0.000 2.898 109 T HA 0.499 4.849 4.350 -0.000 0.000 0.301 109 T C -0.439 174.508 174.700 0.412 0.000 1.049 109 T CA -0.380 61.908 62.100 0.314 0.000 1.095 109 T CB 0.482 69.662 68.868 0.520 0.000 0.976 109 T HN 0.440 nan 8.240 nan 0.000 0.539 110 F N 2.295 122.386 119.950 0.235 0.000 2.915 110 F HA 0.528 5.055 4.527 -0.000 0.000 0.350 110 F C -2.161 173.711 175.800 0.120 0.000 1.248 110 F CA -1.810 56.315 58.000 0.208 0.000 1.084 110 F CB 0.762 39.781 39.000 0.031 0.000 1.391 110 F HN 0.521 nan 8.300 nan 0.000 0.548 111 F N 6.376 126.355 119.950 0.048 0.000 2.458 111 F HA 0.719 5.246 4.527 -0.000 0.000 0.330 111 F C -0.120 175.552 175.800 -0.214 0.000 1.082 111 F CA -0.877 57.150 58.000 0.044 0.000 0.995 111 F CB 2.076 41.206 39.000 0.217 0.000 1.170 111 F HN 0.393 nan 8.300 nan 0.000 0.478 112 M N 4.485 124.106 119.600 0.035 0.000 2.238 112 M HA 0.520 5.000 4.480 -0.000 0.000 0.278 112 M C -1.672 174.622 176.300 -0.010 0.000 1.040 112 M CA -0.367 54.921 55.300 -0.020 0.000 0.969 112 M CB 1.236 33.869 32.600 0.055 0.000 1.694 112 M HN 0.888 nan 8.290 nan 0.000 0.472 113 c N 1.807 120.382 118.600 -0.041 0.000 2.719 113 c HA 1.054 5.624 4.570 -0.000 0.000 0.327 113 c C -0.346 173.713 174.090 -0.053 0.000 1.238 113 c CA -0.550 55.745 56.329 -0.057 0.000 1.727 113 c CB 1.477 43.921 42.510 -0.111 0.000 2.256 113 c HN 0.960 nan 8.230 nan 0.000 0.489 114 S N 0.276 115.950 115.700 -0.043 0.000 2.543 114 S HA 0.838 5.308 4.470 -0.000 0.000 0.271 114 S C -0.567 174.011 174.600 -0.035 0.000 1.148 114 S CA -0.287 57.887 58.200 -0.042 0.000 0.914 114 S CB 0.551 63.740 63.200 -0.019 0.000 1.096 114 S HN 2.210 nan 8.310 nan 0.000 0.471 115 c N 0.342 118.919 118.600 -0.040 0.000 3.213 115 c HA 0.993 5.563 4.570 -0.000 0.000 0.319 115 c C -0.033 174.043 174.090 -0.023 0.000 1.386 115 c CA -0.404 55.907 56.329 -0.031 0.000 1.494 115 c CB 1.010 43.496 42.510 -0.039 0.000 1.905 115 c HN 1.353 nan 8.230 nan 0.000 0.456 116 S N 0.305 115.996 115.700 -0.015 0.000 2.130 116 S HA 0.642 5.112 4.470 -0.000 0.000 0.165 116 S C -0.667 173.931 174.600 -0.004 0.000 1.677 116 S CA -0.017 58.178 58.200 -0.007 0.000 1.227 116 S CB 0.160 63.359 63.200 -0.002 0.000 1.115 116 S HN 1.750 nan 8.310 nan 0.000 0.452 117 S N 1.790 117.486 115.700 -0.006 0.000 2.590 117 S HA 0.252 4.722 4.470 -0.000 0.000 0.286 117 S C -1.676 172.922 174.600 -0.004 0.000 1.147 117 S CA -0.606 57.592 58.200 -0.004 0.000 0.963 117 S CB 0.667 63.861 63.200 -0.010 0.000 1.124 117 S HN 0.525 nan 8.310 nan 0.000 0.458 118 D N 4.171 124.572 120.400 0.002 0.000 3.061 118 D HA -0.000 4.639 4.640 -0.000 0.000 0.226 118 D C 0.565 176.865 176.300 0.001 0.000 1.168 118 D CA 1.528 55.531 54.000 0.005 0.000 0.822 118 D CB -0.135 40.667 40.800 0.004 0.000 1.152 118 D HN 0.769 nan 8.370 nan 0.000 0.555 119 E N -0.095 120.107 120.200 0.003 0.000 2.513 119 E HA -0.270 4.080 4.350 -0.000 0.000 0.257 119 E C 1.031 177.623 176.600 -0.013 0.000 1.098 119 E CA 0.490 56.889 56.400 -0.001 0.000 0.752 119 E CB -1.934 27.768 29.700 0.004 0.000 1.324 119 E HN 0.772 nan 8.360 nan 0.000 0.403 120 c N -0.509 118.079 118.600 -0.021 0.000 2.481 120 c HA 0.019 4.589 4.570 -0.000 0.000 0.275 120 c C 1.850 175.913 174.090 -0.046 0.000 1.419 120 c CA 0.401 56.711 56.329 -0.032 0.000 1.773 120 c CB -0.700 41.791 42.510 -0.032 0.000 1.862 120 c HN 0.573 nan 8.230 nan 0.000 0.530 121 N N 0.844 119.516 118.700 -0.047 0.000 2.322 121 N HA -0.052 4.688 4.740 -0.000 0.000 0.194 121 N C 0.826 176.310 175.510 -0.043 0.000 1.126 121 N CA 0.801 53.816 53.050 -0.059 0.000 0.845 121 N CB -0.658 37.785 38.487 -0.074 0.000 0.976 121 N HN 0.525 nan 8.380 nan 0.000 0.475 122 D N 0.724 121.106 120.400 -0.029 0.000 2.249 122 D HA -0.028 4.612 4.640 -0.000 0.000 0.205 122 D C -0.409 175.878 176.300 -0.021 0.000 0.962 122 D CA 0.426 54.417 54.000 -0.015 0.000 0.860 122 D CB -0.066 40.730 40.800 -0.005 0.000 0.955 122 D HN 0.370 nan 8.370 nan 0.000 0.505 123 N N 0.486 119.163 118.700 -0.038 0.000 2.696 123 N HA 0.193 4.933 4.740 -0.000 0.000 0.246 123 N C -0.304 175.153 175.510 -0.089 0.000 1.057 123 N CA -0.430 52.591 53.050 -0.048 0.000 0.867 123 N CB 0.643 39.107 38.487 -0.039 0.000 1.141 123 N HN 0.082 nan 8.380 nan 0.000 0.517 124 I N 0.952 121.451 120.570 -0.118 0.000 2.581 124 I HA 0.490 4.660 4.170 -0.000 0.000 0.288 124 I C -0.546 175.379 176.117 -0.321 0.000 1.047 124 I CA -0.450 60.707 61.300 -0.239 0.000 1.374 124 I CB 0.986 38.814 38.000 -0.287 0.000 1.423 124 I HN 0.230 nan 8.210 nan 0.000 0.549 125 I N 4.152 124.452 120.570 -0.451 0.000 2.646 125 I HA 0.351 4.521 4.170 -0.000 0.000 0.299 125 I C -0.578 175.168 176.117 -0.619 0.000 1.036 125 I CA -0.318 60.760 61.300 -0.370 0.000 1.074 125 I CB 2.168 40.055 38.000 -0.188 0.000 1.258 125 I HN 0.676 nan 8.210 nan 0.000 0.430 126 F N 1.371 121.246 119.950 -0.124 0.000 2.819 126 F HA 0.124 4.651 4.527 -0.000 0.000 0.325 126 F C 1.069 176.829 175.800 -0.066 0.000 1.041 126 F CA -0.085 57.839 58.000 -0.126 0.000 1.184 126 F CB 0.719 39.563 39.000 -0.261 0.000 1.019 126 F HN 0.559 nan 8.300 nan 0.000 0.590 127 S N -1.091 114.666 115.700 0.095 0.000 2.903 127 S HA 0.817 5.287 4.470 -0.000 0.000 0.314 127 S C -0.946 173.666 174.600 0.020 0.000 1.177 127 S CA -0.527 57.706 58.200 0.054 0.000 0.859 127 S CB 3.075 66.300 63.200 0.042 0.000 1.265 127 S HN 0.075 nan 8.310 nan 0.000 0.584 128 E N 0.000 120.208 120.200 0.013 0.000 2.725 128 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 128 E CA 0.000 56.402 56.400 0.004 0.000 0.976 128 E CB 0.000 29.701 29.700 0.001 0.000 0.812 128 E HN 0.000 nan 8.360 nan 0.000 0.440