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 1u74_1_D DATA FIRST_RESID 1 DATA SEQUENCE TEFKAGSAKK GATLFKTRCL QCHTVEKGGP HKVGPNLHGI FGRHSGQAEG DATA SEQUENCE YSYTDANIKK NVLWDENNMS EYLTNPKKYI PGTKMAFGGL KKEKDRNDLI DATA SEQUENCE TYLKKASE 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.715 174.700 0.025 0.000 1.109 1 T CA 0.000 62.124 62.100 0.041 0.000 1.349 1 T CB 0.000 68.972 68.868 0.174 0.000 0.612 2 E N 0.967 121.217 120.200 0.083 0.000 2.106 2 E HA 0.103 4.453 4.350 -0.000 0.000 0.192 2 E C 0.651 177.305 176.600 0.089 0.000 0.984 2 E CA 0.830 57.273 56.400 0.071 0.000 0.806 2 E CB -0.431 29.317 29.700 0.080 0.000 0.750 2 E HN 0.629 nan 8.360 nan 0.000 0.458 3 F N 0.542 120.491 119.950 -0.002 0.000 2.412 3 F HA 0.459 4.985 4.527 -0.000 0.000 0.348 3 F C 0.822 176.617 175.800 -0.008 0.000 1.102 3 F CA -1.161 56.839 58.000 -0.000 0.000 1.196 3 F CB 1.252 40.252 39.000 0.001 0.000 1.144 3 F HN -0.227 nan 8.300 nan 0.000 0.541 4 K N 4.015 124.031 120.400 -0.640 0.000 2.260 4 K HA 0.732 5.051 4.320 -0.000 0.000 0.191 4 K C -0.945 174.959 176.600 -1.161 0.000 1.076 4 K CA 0.676 56.565 56.287 -0.663 0.000 1.077 4 K CB -0.331 31.981 32.500 -0.313 0.000 1.423 4 K HN 1.038 nan 8.250 nan 0.000 0.462 5 A N -1.411 120.988 122.820 -0.701 0.000 2.538 5 A HA 0.507 4.827 4.320 -0.000 0.000 0.306 5 A C -0.364 177.124 177.584 -0.160 0.000 0.999 5 A CA -0.430 51.348 52.037 -0.432 0.000 0.829 5 A CB 0.054 18.868 19.000 -0.310 0.000 1.143 5 A HN 0.582 nan 8.150 nan 0.000 0.378 6 G N -0.071 108.711 108.800 -0.031 0.000 3.257 6 G HA2 0.725 4.684 3.960 -0.000 0.000 0.205 6 G HA3 0.725 4.684 3.960 -0.000 0.000 0.205 6 G C 0.156 175.071 174.900 0.026 0.000 1.234 6 G CA 0.341 45.441 45.100 -0.001 0.000 0.918 6 G HN 1.840 nan 8.290 nan 0.000 0.602 7 S N -0.336 115.384 115.700 0.033 0.000 2.505 7 S HA 0.439 4.909 4.470 -0.000 0.000 0.276 7 S C 1.192 175.830 174.600 0.063 0.000 1.274 7 S CA 0.367 58.589 58.200 0.036 0.000 1.053 7 S CB 0.979 64.192 63.200 0.022 0.000 0.919 7 S HN 1.181 nan 8.310 nan 0.000 0.490 8 A N 4.798 127.662 122.820 0.073 0.000 2.251 8 A HA 0.264 4.584 4.320 -0.000 0.000 0.209 8 A C 1.694 179.322 177.584 0.074 0.000 1.187 8 A CA 0.267 52.380 52.037 0.127 0.000 0.823 8 A CB -0.116 18.969 19.000 0.142 0.000 0.846 8 A HN 0.778 nan 8.150 nan 0.000 0.486 9 K N -0.239 120.173 120.400 0.020 0.000 2.242 9 K HA 0.098 4.417 4.320 -0.000 0.000 0.200 9 K C 1.861 178.428 176.600 -0.056 0.000 1.050 9 K CA 1.003 57.276 56.287 -0.023 0.000 0.981 9 K CB 0.040 32.536 32.500 -0.006 0.000 0.795 9 K HN 0.208 nan 8.250 nan 0.000 0.477 10 K N 0.550 120.935 120.400 -0.024 0.000 2.076 10 K HA 0.046 4.366 4.320 -0.000 0.000 0.204 10 K C 1.845 178.424 176.600 -0.035 0.000 1.051 10 K CA 1.519 57.793 56.287 -0.021 0.000 0.949 10 K CB -0.754 31.750 32.500 0.007 0.000 0.726 10 K HN 0.137 nan 8.250 nan 0.000 0.443 11 G N -0.242 108.548 108.800 -0.016 0.000 2.509 11 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.218 11 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.218 11 G C 1.502 176.242 174.900 -0.267 0.000 1.124 11 G CA 0.834 45.938 45.100 0.006 0.000 0.776 11 G HN 0.406 nan 8.290 nan 0.000 0.547 12 A N 0.927 123.419 122.820 -0.546 0.000 1.897 12 A HA 0.010 4.329 4.320 -0.000 0.000 0.215 12 A C 2.647 180.007 177.584 -0.372 0.000 1.181 12 A CA 2.399 53.856 52.037 -0.968 0.000 0.620 12 A CB -0.886 17.721 19.000 -0.656 0.000 0.821 12 A HN 0.476 nan 8.150 nan 0.000 0.443 13 T N -2.657 111.788 114.554 -0.182 0.000 2.904 13 T HA -0.012 4.337 4.350 -0.000 0.000 0.267 13 T C 1.647 176.333 174.700 -0.022 0.000 1.059 13 T CA 1.297 63.354 62.100 -0.071 0.000 1.137 13 T CB -0.290 68.551 68.868 -0.045 0.000 0.879 13 T HN 0.061 nan 8.240 nan 0.000 0.467 14 L N -0.117 121.101 121.223 -0.008 0.000 2.156 14 L HA 0.295 4.634 4.340 -0.000 0.000 0.208 14 L C 2.109 179.032 176.870 0.089 0.000 1.095 14 L CA 1.148 56.018 54.840 0.050 0.000 0.770 14 L CB -0.983 41.123 42.059 0.077 0.000 0.914 14 L HN 0.346 nan 8.230 nan 0.000 0.439 15 F N 0.680 120.595 119.950 -0.059 0.000 2.149 15 F HA -0.175 4.352 4.527 -0.001 0.000 0.294 15 F C 2.523 178.325 175.800 0.003 0.000 1.095 15 F CA 1.677 59.680 58.000 0.004 0.000 1.276 15 F CB -0.169 38.887 39.000 0.092 0.000 1.023 15 F HN 0.082 nan 8.300 nan 0.000 0.480 16 K N -0.201 120.296 120.400 0.161 0.000 2.209 16 K HA -0.154 4.165 4.320 -0.000 0.000 0.204 16 K C 1.643 178.236 176.600 -0.011 0.000 1.048 16 K CA 1.933 58.270 56.287 0.083 0.000 0.940 16 K CB -0.739 31.812 32.500 0.085 0.000 0.729 16 K HN 0.431 nan 8.250 nan 0.000 0.451 17 T N -1.917 112.629 114.554 -0.012 0.000 3.031 17 T HA 0.140 4.489 4.350 -0.000 0.000 0.254 17 T C 1.815 176.508 174.700 -0.012 0.000 1.060 17 T CA -0.007 62.086 62.100 -0.011 0.000 1.135 17 T CB 0.071 68.941 68.868 0.004 0.000 0.896 17 T HN 0.258 nan 8.240 nan 0.000 0.472 18 R N -0.512 119.977 120.500 -0.018 0.000 2.373 18 R HA 0.369 4.709 4.340 -0.000 0.000 0.221 18 R C 1.239 177.500 176.300 -0.065 0.000 0.893 18 R CA 0.404 56.536 56.100 0.053 0.000 1.049 18 R CB 0.277 30.699 30.300 0.204 0.000 1.119 18 R HN 0.429 nan 8.270 nan 0.000 0.535 19 C N -0.824 118.267 119.300 -0.350 0.000 3.480 19 C HA 0.210 4.670 4.460 -0.000 0.000 0.480 19 C C 1.913 176.547 174.990 -0.593 0.000 1.410 19 C CA -0.473 58.197 59.018 -0.580 0.000 2.172 19 C CB -0.455 26.640 27.740 -1.075 0.000 3.162 19 C HN 0.248 nan 8.230 nan 0.000 0.635 20 L N 2.192 123.059 121.223 -0.593 0.000 2.127 20 L HA -0.173 4.167 4.340 -0.000 0.000 0.211 20 L C 2.413 179.207 176.870 -0.127 0.000 1.089 20 L CA 2.069 56.747 54.840 -0.269 0.000 0.757 20 L CB -0.603 41.414 42.059 -0.071 0.000 0.899 20 L HN 0.336 nan 8.230 nan 0.000 0.434 21 Q N -1.831 117.895 119.800 -0.122 0.000 2.234 21 Q HA -0.173 4.167 4.340 -0.000 0.000 0.206 21 Q C 2.117 178.054 176.000 -0.106 0.000 0.980 21 Q CA 2.119 57.873 55.803 -0.081 0.000 0.869 21 Q CB -0.615 28.088 28.738 -0.059 0.000 0.912 21 Q HN 0.556 nan 8.270 nan 0.000 0.436 22 C N -1.862 117.332 119.300 -0.177 0.000 3.270 22 C HA 0.266 4.726 4.460 -0.000 0.000 0.369 22 C C 0.320 175.039 174.990 -0.452 0.000 1.326 22 C CA -0.464 58.372 59.018 -0.305 0.000 1.846 22 C CB 0.000 27.506 27.740 -0.391 0.000 2.534 22 C HN 0.433 nan 8.230 nan 0.000 0.649 23 H N -0.170 118.812 119.070 -0.148 0.000 2.690 23 H HA 0.466 5.022 4.556 -0.000 0.000 0.368 23 H C -0.667 174.701 175.328 0.066 0.000 1.150 23 H CA 0.261 56.261 56.048 -0.081 0.000 1.174 23 H CB 1.994 31.711 29.762 -0.074 0.000 1.684 23 H HN 0.026 nan 8.280 nan 0.000 0.538 24 T N 0.614 115.300 114.554 0.221 0.000 2.932 24 T HA 0.376 4.726 4.350 -0.000 0.000 0.289 24 T C 0.930 175.731 174.700 0.168 0.000 1.039 24 T CA -0.522 61.701 62.100 0.205 0.000 1.024 24 T CB 0.938 69.851 68.868 0.076 0.000 1.090 24 T HN 0.436 nan 8.240 nan 0.000 0.496 25 V N -0.365 119.605 119.914 0.094 0.000 3.604 25 V HA 0.461 4.581 4.120 -0.000 0.000 0.277 25 V C 0.656 176.796 176.094 0.076 0.000 1.399 25 V CA -0.300 61.992 62.300 -0.012 0.000 1.034 25 V CB -0.134 31.534 31.823 -0.258 0.000 0.824 25 V HN 0.674 nan 8.190 nan 0.000 0.439 26 E N 2.186 122.399 120.200 0.022 0.000 2.418 26 E HA 0.173 4.523 4.350 -0.000 0.000 0.261 26 E C -0.239 176.223 176.600 -0.230 0.000 1.070 26 E CA -0.137 56.230 56.400 -0.054 0.000 0.931 26 E CB 1.154 30.822 29.700 -0.053 0.000 0.954 26 E HN 0.445 nan 8.360 nan 0.000 0.439 27 K N -0.108 119.962 120.400 -0.551 0.000 2.401 27 K HA 0.184 4.503 4.320 -0.000 0.000 0.278 27 K C 0.947 177.389 176.600 -0.263 0.000 1.018 27 K CA 0.961 56.848 56.287 -0.668 0.000 0.981 27 K CB 0.161 32.252 32.500 -0.682 0.000 0.933 27 K HN 0.629 nan 8.250 nan 0.000 0.477 28 G N 2.420 111.119 108.800 -0.168 0.000 2.212 28 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.266 28 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.266 28 G C 0.525 175.389 174.900 -0.060 0.000 0.978 28 G CA 0.097 45.151 45.100 -0.077 0.000 0.632 28 G HN 1.045 nan 8.290 nan 0.000 0.537 29 G N 1.518 110.264 108.800 -0.090 0.000 2.349 29 G HA2 0.384 4.344 3.960 -0.000 0.000 0.232 29 G HA3 0.384 4.344 3.960 -0.000 0.000 0.232 29 G C -1.073 173.778 174.900 -0.082 0.000 1.240 29 G CA 0.460 45.517 45.100 -0.070 0.000 0.870 29 G HN 0.492 nan 8.290 nan 0.000 0.528 30 P HA 0.129 nan 4.420 nan 0.000 0.275 30 P C -0.595 176.671 177.300 -0.057 0.000 1.228 30 P CA -0.235 62.866 63.100 0.001 0.000 0.786 30 P CB 0.888 32.608 31.700 0.033 0.000 0.927 31 H N 0.897 119.963 119.070 -0.006 0.000 2.582 31 H HA 0.269 4.825 4.556 -0.000 0.000 0.345 31 H C 1.039 176.350 175.328 -0.028 0.000 1.104 31 H CA 0.403 56.421 56.048 -0.051 0.000 1.390 31 H CB 0.958 30.727 29.762 0.011 0.000 1.461 31 H HN 0.372 nan 8.280 nan 0.000 0.551 32 K N 1.088 121.500 120.400 0.020 0.000 4.563 32 K HA 0.221 4.541 4.320 -0.000 0.000 0.275 32 K C 1.236 177.840 176.600 0.007 0.000 1.045 32 K CA -0.320 55.966 56.287 -0.002 0.000 1.901 32 K CB 0.080 32.547 32.500 -0.056 0.000 3.095 32 K HN 0.180 nan 8.250 nan 0.000 0.770 33 V N 0.917 120.785 119.914 -0.076 0.000 2.649 33 V HA 0.080 4.199 4.120 -0.000 0.000 0.248 33 V C 1.026 177.087 176.094 -0.055 0.000 1.054 33 V CA 1.337 63.615 62.300 -0.037 0.000 1.073 33 V CB 0.087 31.866 31.823 -0.074 0.000 0.699 33 V HN 0.562 nan 8.190 nan 0.000 0.463 34 G N -0.497 108.092 108.800 -0.351 0.000 2.644 34 G HA2 0.620 4.579 3.960 -0.000 0.000 0.307 34 G HA3 0.620 4.579 3.960 -0.000 0.000 0.307 34 G C -3.103 171.390 174.900 -0.678 0.000 1.250 34 G CA -1.498 43.246 45.100 -0.592 0.000 0.996 34 G HN 0.086 nan 8.290 nan 0.000 0.489 35 P HA 0.072 nan 4.420 nan 0.000 0.272 35 P C -0.237 176.927 177.300 -0.226 0.000 1.240 35 P CA -0.636 62.160 63.100 -0.506 0.000 0.791 35 P CB 0.592 32.071 31.700 -0.369 0.000 0.978 36 N N 1.547 119.944 118.700 -0.506 0.000 2.475 36 N HA 0.032 4.772 4.740 -0.000 0.000 0.267 36 N C 0.406 175.827 175.510 -0.147 0.000 1.169 36 N CA -0.194 52.667 53.050 -0.316 0.000 0.947 36 N CB 0.186 38.411 38.487 -0.437 0.000 1.061 36 N HN 0.338 nan 8.380 nan 0.000 0.466 37 L N 2.639 123.811 121.223 -0.085 0.000 2.645 37 L HA 0.034 4.374 4.340 -0.000 0.000 0.235 37 L C 0.538 177.318 176.870 -0.151 0.000 1.150 37 L CA -0.077 54.666 54.840 -0.161 0.000 0.911 37 L CB -0.907 41.018 42.059 -0.223 0.000 1.077 37 L HN 0.585 nan 8.230 nan 0.000 0.438 38 H N 0.203 119.185 119.070 -0.147 0.000 2.767 38 H HA 0.311 4.867 4.556 -0.000 0.000 0.316 38 H C 1.133 176.410 175.328 -0.085 0.000 1.059 38 H CA 0.673 56.651 56.048 -0.116 0.000 1.461 38 H CB 0.830 30.539 29.762 -0.088 0.000 1.475 38 H HN 0.244 nan 8.280 nan 0.000 0.531 39 G N 5.176 113.760 108.800 -0.360 0.000 2.198 39 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.257 39 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.257 39 G C 1.017 175.850 174.900 -0.111 0.000 1.042 39 G CA 0.388 45.389 45.100 -0.166 0.000 0.791 39 G HN 0.598 nan 8.290 nan 0.000 0.502 40 I N -0.653 119.776 120.570 -0.235 0.000 2.286 40 I HA 0.086 4.256 4.170 -0.000 0.000 0.245 40 I C 1.303 177.260 176.117 -0.268 0.000 1.104 40 I CA 0.941 62.042 61.300 -0.332 0.000 1.397 40 I CB -0.465 37.164 38.000 -0.619 0.000 1.072 40 I HN 0.188 nan 8.210 nan 0.000 0.417 41 F N 1.074 120.969 119.950 -0.091 0.000 2.506 41 F HA 0.390 4.917 4.527 -0.000 0.000 0.371 41 F C 1.424 177.212 175.800 -0.021 0.000 1.078 41 F CA 0.705 58.682 58.000 -0.039 0.000 1.195 41 F CB 0.419 39.363 39.000 -0.094 0.000 1.099 41 F HN 0.264 nan 8.300 nan 0.000 0.548 42 G N 2.396 111.309 108.800 0.187 0.000 2.195 42 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.224 42 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.224 42 G C 0.338 175.253 174.900 0.025 0.000 0.990 42 G CA -0.296 44.848 45.100 0.073 0.000 0.639 42 G HN 0.646 nan 8.290 nan 0.000 0.514 43 R N 0.027 120.571 120.500 0.073 0.000 2.720 43 R HA 0.661 5.001 4.340 -0.000 0.000 0.272 43 R C -0.056 176.291 176.300 0.079 0.000 0.991 43 R CA -0.659 55.496 56.100 0.092 0.000 1.010 43 R CB 0.665 31.043 30.300 0.130 0.000 1.141 43 R HN 0.391 nan 8.270 nan 0.000 0.494 44 H N -0.580 118.503 119.070 0.022 0.000 2.508 44 H HA 0.126 4.682 4.556 -0.000 0.000 0.358 44 H C -0.155 175.120 175.328 -0.088 0.000 1.212 44 H CA 0.188 56.160 56.048 -0.126 0.000 1.356 44 H CB 1.250 30.931 29.762 -0.135 0.000 1.525 44 H HN 0.588 nan 8.280 nan 0.000 0.578 45 S N 1.019 116.612 115.700 -0.178 0.000 2.498 45 S HA 0.307 4.777 4.470 -0.000 0.000 0.281 45 S C 1.163 175.682 174.600 -0.134 0.000 1.265 45 S CA -0.017 58.156 58.200 -0.046 0.000 1.071 45 S CB 0.035 63.020 63.200 -0.358 0.000 0.894 45 S HN 1.117 nan 8.310 nan 0.000 0.491 46 G N 2.713 111.336 108.800 -0.296 0.000 2.130 46 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.216 46 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.216 46 G C 0.531 175.021 174.900 -0.683 0.000 0.999 46 G CA 0.114 44.614 45.100 -1.001 0.000 0.686 46 G HN 0.622 nan 8.290 nan 0.000 0.515 47 Q N -0.513 119.146 119.800 -0.236 0.000 2.396 47 Q HA 0.449 4.789 4.340 -0.000 0.000 0.209 47 Q C 1.581 177.679 176.000 0.164 0.000 0.906 47 Q CA 0.778 56.578 55.803 -0.005 0.000 0.927 47 Q CB 0.421 29.192 28.738 0.055 0.000 1.069 47 Q HN 1.143 nan 8.270 nan 0.000 0.523 48 A N 2.843 125.861 122.820 0.330 0.000 2.546 48 A HA 0.101 4.421 4.320 -0.000 0.000 0.243 48 A C 0.328 178.182 177.584 0.451 0.000 1.063 48 A CA -0.136 52.149 52.037 0.413 0.000 0.757 48 A CB -0.171 19.117 19.000 0.481 0.000 0.991 48 A HN 0.276 nan 8.150 nan 0.000 0.503 49 E N 1.992 122.379 120.200 0.312 0.000 2.343 49 E HA 0.481 4.831 4.350 -0.000 0.000 0.269 49 E C 0.742 177.419 176.600 0.129 0.000 1.047 49 E CA -0.323 56.206 56.400 0.214 0.000 0.874 49 E CB 0.584 30.373 29.700 0.149 0.000 1.033 49 E HN 1.632 nan 8.360 nan 0.000 0.409 50 G N 1.319 110.142 108.800 0.039 0.000 2.147 50 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.244 50 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.244 50 G C -0.807 173.942 174.900 -0.252 0.000 1.005 50 G CA 0.630 45.680 45.100 -0.084 0.000 0.713 50 G HN 0.588 nan 8.290 nan 0.000 0.515 51 Y N 0.267 120.380 120.300 -0.312 0.000 2.512 51 Y HA 0.684 5.234 4.550 -0.000 0.000 0.348 51 Y C -0.156 175.650 175.900 -0.158 0.000 0.990 51 Y CA -0.943 56.931 58.100 -0.377 0.000 1.033 51 Y CB 2.182 40.343 38.460 -0.499 0.000 1.259 51 Y HN 0.275 nan 8.280 nan 0.000 0.461 52 S N 5.300 120.435 115.700 -0.940 0.000 2.404 52 S HA 0.462 4.931 4.470 -0.000 0.000 0.309 52 S C -1.455 172.726 174.600 -0.697 0.000 1.076 52 S CA -0.216 57.634 58.200 -0.583 0.000 1.095 52 S CB -0.462 62.480 63.200 -0.430 0.000 0.972 52 S HN 0.520 nan 8.310 nan 0.000 0.484 53 Y N 2.285 122.484 120.300 -0.169 0.000 2.352 53 Y HA 0.345 4.895 4.550 -0.000 0.000 0.326 53 Y C 1.320 177.223 175.900 0.005 0.000 1.166 53 Y CA -0.439 57.687 58.100 0.043 0.000 1.182 53 Y CB 1.153 39.715 38.460 0.169 0.000 1.216 53 Y HN 0.467 nan 8.280 nan 0.000 0.474 54 T N 1.159 115.842 114.554 0.214 0.000 2.926 54 T HA -0.041 4.309 4.350 -0.000 0.000 0.307 54 T C 1.045 175.818 174.700 0.122 0.000 1.059 54 T CA -0.327 61.846 62.100 0.123 0.000 1.122 54 T CB 0.301 69.238 68.868 0.116 0.000 0.972 54 T HN 0.706 nan 8.240 nan 0.000 0.545 55 D N 2.858 123.299 120.400 0.067 0.000 2.228 55 D HA -0.089 4.551 4.640 -0.000 0.000 0.203 55 D C 2.024 178.340 176.300 0.028 0.000 0.988 55 D CA 1.384 55.408 54.000 0.039 0.000 0.864 55 D CB -0.219 40.591 40.800 0.017 0.000 0.928 55 D HN 0.677 nan 8.370 nan 0.000 0.469 56 A N 0.169 123.016 122.820 0.045 0.000 1.969 56 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 56 A C 2.057 179.658 177.584 0.028 0.000 1.169 56 A CA 1.619 53.675 52.037 0.031 0.000 0.635 56 A CB -0.638 18.392 19.000 0.050 0.000 0.810 56 A HN 0.276 nan 8.150 nan 0.000 0.445 57 N N -0.585 118.167 118.700 0.087 0.000 2.270 57 N HA 0.002 4.741 4.740 -0.000 0.000 0.181 57 N C 1.504 176.992 175.510 -0.036 0.000 1.016 57 N CA 1.136 54.245 53.050 0.098 0.000 0.870 57 N CB -0.188 38.483 38.487 0.307 0.000 0.979 57 N HN 0.522 nan 8.380 nan 0.000 0.431 58 I N 0.256 120.794 120.570 -0.054 0.000 2.400 58 I HA -0.122 4.047 4.170 -0.000 0.000 0.248 58 I C 1.788 177.837 176.117 -0.113 0.000 1.109 58 I CA 0.800 62.027 61.300 -0.121 0.000 1.425 58 I CB -0.114 37.835 38.000 -0.084 0.000 1.094 58 I HN 0.045 nan 8.210 nan 0.000 0.425 59 K N 0.744 121.095 120.400 -0.081 0.000 2.362 59 K HA -0.106 4.213 4.320 -0.000 0.000 0.200 59 K C 1.985 178.515 176.600 -0.117 0.000 1.046 59 K CA 0.634 56.869 56.287 -0.087 0.000 0.952 59 K CB 0.034 32.498 32.500 -0.059 0.000 0.753 59 K HN 0.149 nan 8.250 nan 0.000 0.466 60 K N 0.875 121.187 120.400 -0.146 0.000 2.116 60 K HA -0.060 4.260 4.320 -0.000 0.000 0.203 60 K C 0.370 176.832 176.600 -0.230 0.000 1.052 60 K CA 0.207 56.368 56.287 -0.210 0.000 0.952 60 K CB -0.352 31.984 32.500 -0.274 0.000 0.729 60 K HN 0.224 nan 8.250 nan 0.000 0.446 61 N N 1.588 120.156 118.700 -0.220 0.000 2.684 61 N HA -0.182 4.558 4.740 -0.000 0.000 0.284 61 N C -0.843 174.590 175.510 -0.128 0.000 1.067 61 N CA 0.541 53.479 53.050 -0.186 0.000 0.791 61 N CB -0.542 37.828 38.487 -0.195 0.000 0.934 61 N HN -0.037 nan 8.380 nan 0.000 0.566 62 V N 0.058 119.781 119.914 -0.318 0.000 2.628 62 V HA 0.587 4.707 4.120 -0.000 0.000 0.306 62 V C 0.573 176.322 176.094 -0.574 0.000 1.045 62 V CA -1.121 60.951 62.300 -0.380 0.000 0.905 62 V CB 2.026 33.558 31.823 -0.485 0.000 0.997 62 V HN 0.154 nan 8.190 nan 0.000 0.436 63 L N 3.738 124.676 121.223 -0.475 0.000 2.410 63 L HA 0.315 4.655 4.340 -0.000 0.000 0.273 63 L C -0.407 176.298 176.870 -0.274 0.000 1.144 63 L CA 0.307 54.834 54.840 -0.522 0.000 0.863 63 L CB 0.502 42.310 42.059 -0.418 0.000 1.140 63 L HN 0.741 nan 8.230 nan 0.000 0.463 64 W N 3.727 124.957 121.300 -0.117 0.000 2.507 64 W HA 0.244 4.904 4.660 -0.001 0.000 0.334 64 W C -0.031 176.558 176.519 0.116 0.000 1.165 64 W CA -0.803 56.510 57.345 -0.053 0.000 1.460 64 W CB 0.096 29.442 29.460 -0.190 0.000 1.404 64 W HN 0.471 nan 8.180 nan 0.000 0.435 65 D N 0.024 120.631 120.400 0.345 0.000 2.340 65 D HA 0.123 4.763 4.640 -0.000 0.000 0.240 65 D C 1.189 177.613 176.300 0.207 0.000 1.001 65 D CA -0.776 53.372 54.000 0.247 0.000 0.888 65 D CB 0.940 41.787 40.800 0.079 0.000 1.310 65 D HN 0.516 nan 8.370 nan 0.000 0.474 66 E N 1.313 121.470 120.200 -0.072 0.000 2.301 66 E HA -0.351 3.998 4.350 -0.000 0.000 0.202 66 E C 0.413 176.810 176.600 -0.339 0.000 1.017 66 E CA 1.113 57.269 56.400 -0.408 0.000 0.831 66 E CB -0.369 28.774 29.700 -0.928 0.000 0.742 66 E HN 0.441 nan 8.360 nan 0.000 0.491 67 N N 1.558 120.197 118.700 -0.101 0.000 2.349 67 N HA -0.080 4.660 4.740 -0.000 0.000 0.180 67 N C 1.567 177.082 175.510 0.007 0.000 1.024 67 N CA 1.347 54.389 53.050 -0.014 0.000 0.869 67 N CB -0.308 38.202 38.487 0.038 0.000 1.022 67 N HN 0.364 nan 8.380 nan 0.000 0.433 68 N N 1.103 119.827 118.700 0.040 0.000 2.457 68 N HA -0.081 4.659 4.740 -0.000 0.000 0.180 68 N C 1.566 177.086 175.510 0.018 0.000 1.050 68 N CA 0.526 53.577 53.050 0.002 0.000 0.906 68 N CB -0.397 38.140 38.487 0.083 0.000 0.968 68 N HN 0.152 nan 8.380 nan 0.000 0.445 69 M N 0.100 119.810 119.600 0.182 0.000 2.200 69 M HA 0.117 4.597 4.480 -0.000 0.000 0.265 69 M C 2.075 178.453 176.300 0.131 0.000 1.066 69 M CA 1.105 56.563 55.300 0.263 0.000 1.127 69 M CB -0.442 32.321 32.600 0.272 0.000 1.379 69 M HN 0.167 nan 8.290 nan 0.000 0.420 70 S N -0.340 115.382 115.700 0.036 0.000 2.406 70 S HA -0.167 4.303 4.470 -0.000 0.000 0.228 70 S C 1.964 176.569 174.600 0.008 0.000 1.020 70 S CA 1.606 59.823 58.200 0.028 0.000 0.965 70 S CB -0.444 62.778 63.200 0.037 0.000 0.798 70 S HN 0.724 nan 8.310 nan 0.000 0.488 71 E N -0.991 119.164 120.200 -0.075 0.000 2.152 71 E HA -0.145 4.204 4.350 -0.000 0.000 0.192 71 E C 1.739 178.240 176.600 -0.164 0.000 0.983 71 E CA 0.851 57.157 56.400 -0.156 0.000 0.818 71 E CB -0.300 29.221 29.700 -0.297 0.000 0.758 71 E HN 0.820 nan 8.360 nan 0.000 0.467 72 Y N 0.118 120.217 120.300 -0.336 0.000 2.153 72 Y HA -0.190 4.360 4.550 -0.001 0.000 0.289 72 Y C 1.805 177.753 175.900 0.080 0.000 1.127 72 Y CA 0.651 58.711 58.100 -0.066 0.000 1.131 72 Y CB 0.078 38.634 38.460 0.160 0.000 0.995 72 Y HN 0.084 nan 8.280 nan 0.000 0.505 73 L N 0.285 121.483 121.223 -0.042 0.000 2.191 73 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 73 L C 2.318 179.233 176.870 0.076 0.000 1.103 73 L CA 1.856 56.661 54.840 -0.058 0.000 0.769 73 L CB -1.663 40.401 42.059 0.007 0.000 0.908 73 L HN 0.301 nan 8.230 nan 0.000 0.438 74 T N -0.646 113.940 114.554 0.054 0.000 2.821 74 T HA -0.089 4.260 4.350 -0.000 0.000 0.267 74 T C 1.079 175.814 174.700 0.057 0.000 1.046 74 T CA 1.062 63.197 62.100 0.060 0.000 1.139 74 T CB -0.074 68.823 68.868 0.047 0.000 0.871 74 T HN 0.161 nan 8.240 nan 0.000 0.454 75 N N -0.132 118.608 118.700 0.067 0.000 2.969 75 N HA 0.181 4.921 4.740 -0.000 0.000 0.230 75 N C -2.821 172.763 175.510 0.123 0.000 1.397 75 N CA -1.013 52.087 53.050 0.082 0.000 0.762 75 N CB 1.665 40.206 38.487 0.090 0.000 1.495 75 N HN -0.114 nan 8.380 nan 0.000 0.583 76 P HA -0.126 nan 4.420 nan 0.000 0.218 76 P C 0.576 178.036 177.300 0.266 0.000 1.148 76 P CA 1.524 64.645 63.100 0.035 0.000 0.822 76 P CB 0.472 32.109 31.700 -0.106 0.000 0.784 77 K N -1.161 119.352 120.400 0.188 0.000 2.305 77 K HA 0.031 4.351 4.320 -0.000 0.000 0.199 77 K C 1.941 178.642 176.600 0.168 0.000 1.047 77 K CA 0.827 57.219 56.287 0.176 0.000 0.976 77 K CB -0.201 32.371 32.500 0.121 0.000 0.765 77 K HN -0.033 nan 8.250 nan 0.000 0.474 78 K N 0.059 120.569 120.400 0.182 0.000 2.168 78 K HA 0.058 4.378 4.320 -0.000 0.000 0.201 78 K C 1.898 178.627 176.600 0.215 0.000 1.049 78 K CA 0.589 56.975 56.287 0.164 0.000 0.974 78 K CB -0.146 32.428 32.500 0.124 0.000 0.792 78 K HN 0.199 nan 8.250 nan 0.000 0.463 79 Y N 0.669 121.075 120.300 0.175 0.000 2.069 79 Y HA -0.191 4.359 4.550 -0.000 0.000 0.278 79 Y C 0.958 176.962 175.900 0.173 0.000 1.175 79 Y CA 1.147 59.369 58.100 0.203 0.000 1.134 79 Y CB 0.318 38.994 38.460 0.359 0.000 0.965 79 Y HN -0.076 nan 8.280 nan 0.000 0.498 80 I N 2.266 122.951 120.570 0.192 0.000 2.495 80 I HA 0.343 4.513 4.170 -0.000 0.000 0.277 80 I C -2.997 173.197 176.117 0.127 0.000 1.045 80 I CA -2.853 58.483 61.300 0.059 0.000 1.135 80 I CB 1.013 39.057 38.000 0.074 0.000 1.241 80 I HN -0.083 nan 8.210 nan 0.000 0.469 81 P HA 0.383 nan 4.420 nan 0.000 0.275 81 P C 0.623 177.967 177.300 0.073 0.000 1.227 81 P CA 0.550 63.697 63.100 0.078 0.000 0.781 81 P CB 0.863 32.593 31.700 0.051 0.000 0.906 82 G N 0.907 109.756 108.800 0.083 0.000 2.175 82 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.244 82 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.244 82 G C 0.502 175.465 174.900 0.104 0.000 0.982 82 G CA 0.180 45.326 45.100 0.077 0.000 0.641 82 G HN 0.767 nan 8.290 nan 0.000 0.527 83 T N 0.801 115.441 114.554 0.144 0.000 2.926 83 T HA 0.413 4.763 4.350 -0.000 0.000 0.307 83 T C 1.489 176.288 174.700 0.164 0.000 1.059 83 T CA 0.910 63.124 62.100 0.191 0.000 1.122 83 T CB 0.659 69.698 68.868 0.285 0.000 0.972 83 T HN 0.448 nan 8.240 nan 0.000 0.545 84 K N 4.955 125.454 120.400 0.166 0.000 2.387 84 K HA 0.095 4.414 4.320 -0.000 0.000 0.198 84 K C 0.692 177.373 176.600 0.135 0.000 1.022 84 K CA -0.218 56.145 56.287 0.128 0.000 1.128 84 K CB -0.191 32.367 32.500 0.096 0.000 0.853 84 K HN 0.673 nan 8.250 nan 0.000 0.523 85 M N 2.392 122.099 119.600 0.178 0.000 2.522 85 M HA 0.118 4.598 4.480 -0.000 0.000 0.333 85 M C -0.326 176.067 176.300 0.155 0.000 1.632 85 M CA 0.104 55.507 55.300 0.171 0.000 1.293 85 M CB 0.397 33.128 32.600 0.219 0.000 1.857 85 M HN 0.197 nan 8.290 nan 0.000 0.456 86 A N 6.380 129.278 122.820 0.130 0.000 2.922 86 A HA 0.404 4.724 4.320 -0.000 0.000 0.298 86 A C -1.030 176.661 177.584 0.180 0.000 1.588 86 A CA -0.320 51.788 52.037 0.118 0.000 1.288 86 A CB -0.704 18.340 19.000 0.073 0.000 1.130 86 A HN 0.815 nan 8.150 nan 0.000 0.557 87 F N 0.783 120.725 119.950 -0.015 0.000 2.565 87 F HA 0.586 5.113 4.527 -0.001 0.000 0.313 87 F C 0.946 176.723 175.800 -0.037 0.000 1.091 87 F CA -0.212 57.765 58.000 -0.038 0.000 0.915 87 F CB 1.718 40.680 39.000 -0.063 0.000 1.208 87 F HN 0.291 nan 8.300 nan 0.000 0.453 88 G N 1.805 110.231 108.800 -0.624 0.000 2.426 88 G HA2 0.402 4.362 3.960 -0.000 0.000 0.214 88 G HA3 0.402 4.362 3.960 -0.000 0.000 0.214 88 G C 0.419 175.098 174.900 -0.368 0.000 1.156 88 G CA 0.376 45.227 45.100 -0.414 0.000 0.802 88 G HN 1.602 nan 8.290 nan 0.000 0.534 89 G N -1.059 107.344 108.800 -0.661 0.000 2.653 89 G HA2 0.097 4.057 3.960 -0.000 0.000 0.656 89 G HA3 0.097 4.057 3.960 -0.000 0.000 0.656 89 G C -0.853 173.973 174.900 -0.124 0.000 1.419 89 G CA -0.946 44.052 45.100 -0.170 0.000 0.862 89 G HN 0.434 nan 8.290 nan 0.000 0.639 90 L N 1.690 122.982 121.223 0.115 0.000 2.282 90 L HA 0.384 4.724 4.340 -0.000 0.000 0.287 90 L C 1.290 178.194 176.870 0.057 0.000 1.075 90 L CA -0.422 54.478 54.840 0.100 0.000 0.839 90 L CB 0.940 43.110 42.059 0.185 0.000 1.219 90 L HN 0.613 nan 8.230 nan 0.000 0.434 91 K N 2.132 122.542 120.400 0.017 0.000 2.504 91 K HA 0.145 4.465 4.320 -0.000 0.000 0.199 91 K C -0.183 176.433 176.600 0.026 0.000 1.028 91 K CA 0.200 56.498 56.287 0.017 0.000 1.164 91 K CB 0.186 32.684 32.500 -0.003 0.000 0.877 91 K HN 0.367 nan 8.250 nan 0.000 0.508 92 K N 0.427 120.849 120.400 0.037 0.000 2.376 92 K HA 0.130 4.450 4.320 -0.000 0.000 0.257 92 K C 0.155 176.789 176.600 0.055 0.000 0.939 92 K CA -0.346 55.964 56.287 0.038 0.000 0.809 92 K CB 1.868 34.387 32.500 0.032 0.000 1.121 92 K HN -0.042 nan 8.250 nan 0.000 0.425 93 E N 2.567 122.798 120.200 0.052 0.000 2.085 93 E HA -0.235 4.114 4.350 -0.000 0.000 0.194 93 E C 0.672 177.317 176.600 0.074 0.000 0.994 93 E CA 1.713 58.153 56.400 0.066 0.000 0.801 93 E CB 0.321 30.052 29.700 0.051 0.000 0.743 93 E HN 0.396 nan 8.360 nan 0.000 0.453 94 K N 0.442 120.875 120.400 0.054 0.000 2.026 94 K HA -0.154 4.165 4.320 -0.000 0.000 0.208 94 K C 1.881 178.525 176.600 0.074 0.000 1.048 94 K CA 1.503 57.821 56.287 0.051 0.000 0.929 94 K CB -0.096 32.424 32.500 0.034 0.000 0.713 94 K HN 0.110 nan 8.250 nan 0.000 0.439 95 D N 0.769 121.213 120.400 0.073 0.000 2.116 95 D HA -0.157 4.483 4.640 -0.000 0.000 0.193 95 D C 2.003 178.374 176.300 0.117 0.000 0.998 95 D CA 1.331 55.383 54.000 0.087 0.000 0.836 95 D CB -0.104 40.743 40.800 0.079 0.000 0.951 95 D HN 0.220 nan 8.370 nan 0.000 0.449 96 R N 0.218 120.794 120.500 0.126 0.000 2.119 96 R HA 0.025 4.365 4.340 -0.000 0.000 0.222 96 R C 1.927 178.347 176.300 0.200 0.000 1.088 96 R CA 0.542 56.730 56.100 0.147 0.000 0.984 96 R CB -0.083 30.296 30.300 0.132 0.000 0.884 96 R HN 0.134 nan 8.270 nan 0.000 0.447 97 N N 0.997 119.832 118.700 0.225 0.000 2.142 97 N HA -0.127 4.613 4.740 -0.000 0.000 0.186 97 N C 1.155 176.815 175.510 0.251 0.000 1.023 97 N CA 1.285 54.528 53.050 0.323 0.000 0.852 97 N CB -0.295 38.288 38.487 0.160 0.000 0.998 97 N HN 0.144 nan 8.380 nan 0.000 0.424 98 D N 0.774 121.270 120.400 0.159 0.000 2.144 98 D HA -0.097 4.543 4.640 -0.000 0.000 0.199 98 D C 1.942 178.347 176.300 0.176 0.000 0.984 98 D CA 0.248 54.328 54.000 0.133 0.000 0.834 98 D CB -0.121 40.733 40.800 0.089 0.000 0.955 98 D HN 0.122 nan 8.370 nan 0.000 0.465 99 L N 0.740 122.076 121.223 0.189 0.000 2.044 99 L HA -0.096 4.244 4.340 -0.000 0.000 0.205 99 L C 1.965 178.976 176.870 0.236 0.000 1.075 99 L CA 1.019 55.998 54.840 0.232 0.000 0.747 99 L CB -0.482 41.697 42.059 0.200 0.000 0.903 99 L HN -0.060 nan 8.230 nan 0.000 0.435 100 I N 0.192 120.874 120.570 0.186 0.000 2.226 100 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 100 I C 2.563 178.730 176.117 0.084 0.000 1.100 100 I CA 1.289 62.656 61.300 0.111 0.000 1.374 100 I CB -1.884 36.052 38.000 -0.107 0.000 1.057 100 I HN 0.222 nan 8.210 nan 0.000 0.413 101 T N 0.308 114.973 114.554 0.184 0.000 2.720 101 T HA -0.255 4.095 4.350 -0.000 0.000 0.268 101 T C 1.870 176.628 174.700 0.097 0.000 1.037 101 T CA 1.757 63.946 62.100 0.148 0.000 1.144 101 T CB -0.549 68.416 68.868 0.162 0.000 0.864 101 T HN 0.451 nan 8.240 nan 0.000 0.444 102 Y N 1.110 121.423 120.300 0.022 0.000 2.220 102 Y HA 0.080 4.629 4.550 -0.001 0.000 0.291 102 Y C 2.090 177.953 175.900 -0.062 0.000 1.129 102 Y CA 0.865 58.951 58.100 -0.024 0.000 1.161 102 Y CB -0.317 38.129 38.460 -0.022 0.000 0.997 102 Y HN 0.051 nan 8.280 nan 0.000 0.522 103 L N 0.440 121.512 121.223 -0.251 0.000 2.083 103 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 103 L C 2.369 179.193 176.870 -0.076 0.000 1.083 103 L CA 1.430 56.105 54.840 -0.276 0.000 0.752 103 L CB -0.555 41.526 42.059 0.036 0.000 0.899 103 L HN 0.276 nan 8.230 nan 0.000 0.433 104 K N 0.193 120.553 120.400 -0.067 0.000 2.032 104 K HA -0.232 4.088 4.320 -0.000 0.000 0.209 104 K C 2.003 178.510 176.600 -0.155 0.000 1.048 104 K CA 1.298 57.465 56.287 -0.199 0.000 0.927 104 K CB -0.252 32.074 32.500 -0.290 0.000 0.712 104 K HN 0.249 nan 8.250 nan 0.000 0.441 105 K N 0.317 120.612 120.400 -0.176 0.000 2.116 105 K HA 0.003 4.322 4.320 -0.000 0.000 0.203 105 K C 1.894 178.361 176.600 -0.223 0.000 1.052 105 K CA 0.983 57.175 56.287 -0.159 0.000 0.952 105 K CB 0.102 32.540 32.500 -0.104 0.000 0.729 105 K HN 0.050 nan 8.250 nan 0.000 0.446 106 A N 0.851 123.422 122.820 -0.415 0.000 1.975 106 A HA -0.042 4.278 4.320 -0.000 0.000 0.215 106 A C 1.602 178.999 177.584 -0.312 0.000 1.170 106 A CA 1.324 53.086 52.037 -0.458 0.000 0.656 106 A CB -0.135 18.284 19.000 -0.969 0.000 0.821 106 A HN 0.394 nan 8.150 nan 0.000 0.449 107 S N -0.037 115.458 115.700 -0.341 0.000 2.506 107 S HA 0.290 4.760 4.470 -0.000 0.000 0.245 107 S C 0.033 174.297 174.600 -0.560 0.000 1.088 107 S CA -0.580 57.344 58.200 -0.461 0.000 1.099 107 S CB -0.254 62.725 63.200 -0.369 0.000 0.805 107 S HN 0.518 nan 8.310 nan 0.000 0.461 108 E N 0.000 119.976 120.200 -0.373 0.000 2.725 108 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 108 E CA 0.000 56.274 56.400 -0.209 0.000 0.976 108 E CB 0.000 29.651 29.700 -0.081 0.000 0.812 108 E HN 0.000 nan 8.360 nan 0.000 0.440