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 3kma_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFNDRVIVKK SPLGGYGVFA RKSFEKGELV EECLCIVRHN DDWGTALEDY DATA SEQUENCE LFSRKNMSAM ALGFGAIFNH SKDPNARHEL TAGLKRMRIF TIKPIAIGEE DATA SEQUENCE ITISY 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.411 176.300 0.186 0.000 1.140 1 M CA 0.000 55.224 55.300 -0.126 0.000 0.988 1 M CB 0.000 32.509 32.600 -0.152 0.000 1.302 2 F N 2.079 122.188 119.950 0.265 0.000 2.900 2 F HA 0.784 5.311 4.527 -0.001 0.000 0.321 2 F C -1.463 174.495 175.800 0.264 0.000 1.160 2 F CA -0.841 57.337 58.000 0.296 0.000 0.890 2 F CB 0.454 39.529 39.000 0.126 0.000 1.334 2 F HN 0.638 nan 8.300 nan 0.000 0.459 3 N N -1.571 117.423 118.700 0.490 0.000 3.513 3 N HA 0.336 5.075 4.740 -0.001 0.000 0.351 3 N C -0.452 175.206 175.510 0.246 0.000 1.624 3 N CA -0.353 52.896 53.050 0.333 0.000 0.712 3 N CB 0.101 38.716 38.487 0.214 0.000 2.106 3 N HN 0.537 nan 8.380 nan 0.000 0.649 4 D N -1.221 119.266 120.400 0.144 0.000 2.347 4 D HA 0.065 4.705 4.640 -0.001 0.000 0.215 4 D C 1.230 177.556 176.300 0.043 0.000 0.976 4 D CA 0.961 55.009 54.000 0.081 0.000 0.884 4 D CB 0.281 41.118 40.800 0.062 0.000 0.915 4 D HN 0.634 nan 8.370 nan 0.000 0.526 5 R N 0.167 120.709 120.500 0.070 0.000 2.435 5 R HA 0.340 4.679 4.340 -0.001 0.000 0.221 5 R C 0.920 177.322 176.300 0.170 0.000 0.885 5 R CA 0.680 56.851 56.100 0.119 0.000 1.018 5 R CB 0.056 30.530 30.300 0.290 0.000 1.259 5 R HN 0.148 nan 8.270 nan 0.000 0.597 6 V N -2.755 117.176 119.914 0.029 0.000 3.078 6 V HA 0.829 4.948 4.120 -0.001 0.000 0.311 6 V C -0.535 175.545 176.094 -0.023 0.000 1.138 6 V CA -1.301 60.976 62.300 -0.038 0.000 1.007 6 V CB 2.124 33.785 31.823 -0.271 0.000 1.045 6 V HN 0.340 nan 8.190 nan 0.000 0.432 7 I N 1.660 122.276 120.570 0.077 0.000 2.722 7 I HA 0.691 4.860 4.170 -0.001 0.000 0.295 7 I C -1.335 174.941 176.117 0.265 0.000 1.161 7 I CA -0.896 60.536 61.300 0.219 0.000 1.032 7 I CB 2.351 40.440 38.000 0.147 0.000 1.244 7 I HN 0.640 nan 8.210 nan 0.000 0.421 8 V N 7.298 127.395 119.914 0.305 0.000 2.407 8 V HA 0.517 4.636 4.120 -0.001 0.000 0.278 8 V C -0.092 176.178 176.094 0.294 0.000 1.037 8 V CA -0.256 62.210 62.300 0.278 0.000 0.900 8 V CB 1.292 33.195 31.823 0.132 0.000 0.983 8 V HN 0.708 nan 8.190 nan 0.000 0.459 9 K N 2.266 122.921 120.400 0.426 0.000 2.469 9 K HA 0.698 5.018 4.320 -0.001 0.000 0.268 9 K C -0.410 176.446 176.600 0.426 0.000 1.027 9 K CA -1.031 55.444 56.287 0.314 0.000 0.893 9 K CB 1.338 33.781 32.500 -0.095 0.000 1.460 9 K HN 0.482 nan 8.250 nan 0.000 0.449 10 K N 0.895 121.399 120.400 0.172 0.000 2.416 10 K HA 0.153 4.472 4.320 -0.001 0.000 0.283 10 K C -0.059 176.626 176.600 0.142 0.000 1.037 10 K CA 0.045 56.342 56.287 0.017 0.000 0.995 10 K CB 0.859 33.309 32.500 -0.083 0.000 0.938 10 K HN 0.509 nan 8.250 nan 0.000 0.475 11 S N 2.963 118.778 115.700 0.191 0.000 2.509 11 S HA 0.545 5.015 4.470 -0.001 0.000 0.297 11 S C -1.790 172.897 174.600 0.145 0.000 1.118 11 S CA -1.554 56.819 58.200 0.289 0.000 1.074 11 S CB 1.468 64.819 63.200 0.252 0.000 1.038 11 S HN 0.481 nan 8.310 nan 0.000 0.498 12 P HA -0.005 nan 4.420 nan 0.000 0.219 12 P C 0.868 178.210 177.300 0.070 0.000 1.146 12 P CA 0.946 64.100 63.100 0.089 0.000 0.808 12 P CB 0.034 31.792 31.700 0.097 0.000 0.779 13 L N -2.356 118.915 121.223 0.079 0.000 2.622 13 L HA 0.169 4.509 4.340 -0.001 0.000 0.233 13 L C 0.913 177.814 176.870 0.052 0.000 1.156 13 L CA 0.264 55.142 54.840 0.062 0.000 0.866 13 L CB -1.216 40.877 42.059 0.055 0.000 0.980 13 L HN 0.074 nan 8.230 nan 0.000 0.448 14 G N -0.981 107.846 108.800 0.045 0.000 2.784 14 G HA2 0.259 4.218 3.960 -0.001 0.000 0.686 14 G HA3 0.259 4.218 3.960 -0.001 0.000 0.686 14 G C 0.178 175.089 174.900 0.018 0.000 1.156 14 G CA -0.585 44.529 45.100 0.023 0.000 0.757 14 G HN 0.564 nan 8.290 nan 0.000 0.642 15 G N 0.822 109.605 108.800 -0.028 0.000 2.566 15 G HA2 0.054 4.013 3.960 -0.001 0.000 0.280 15 G HA3 0.054 4.013 3.960 -0.001 0.000 0.280 15 G C 0.205 175.045 174.900 -0.100 0.000 1.225 15 G CA 0.924 45.989 45.100 -0.058 0.000 0.966 15 G HN 1.866 nan 8.290 nan 0.000 0.560 16 Y N 0.886 121.250 120.300 0.107 0.000 2.453 16 Y HA 0.611 5.161 4.550 -0.001 0.000 0.326 16 Y C 1.132 177.096 175.900 0.107 0.000 1.186 16 Y CA 0.421 58.594 58.100 0.121 0.000 1.200 16 Y CB 1.894 40.415 38.460 0.101 0.000 1.247 16 Y HN 1.045 nan 8.280 nan 0.000 0.482 17 G N -0.107 108.905 108.800 0.355 0.000 2.695 17 G HA2 0.554 4.514 3.960 -0.001 0.000 0.290 17 G HA3 0.554 4.514 3.960 -0.001 0.000 0.290 17 G C -2.180 172.736 174.900 0.026 0.000 1.410 17 G CA -0.801 44.356 45.100 0.095 0.000 0.844 17 G HN 0.419 nan 8.290 nan 0.000 0.478 18 V N 0.512 120.248 119.914 -0.297 0.000 2.394 18 V HA 0.616 4.736 4.120 -0.001 0.000 0.282 18 V C -0.883 174.990 176.094 -0.369 0.000 1.031 18 V CA -0.387 61.731 62.300 -0.302 0.000 0.881 18 V CB 0.721 32.077 31.823 -0.780 0.000 0.982 18 V HN 0.509 nan 8.190 nan 0.000 0.451 19 F N 2.028 121.971 119.950 -0.011 0.000 2.546 19 F HA 0.744 5.270 4.527 -0.001 0.000 0.320 19 F C 0.620 176.463 175.800 0.072 0.000 1.076 19 F CA -0.820 57.206 58.000 0.043 0.000 0.928 19 F CB 1.679 40.706 39.000 0.045 0.000 1.189 19 F HN 0.550 nan 8.300 nan 0.000 0.465 20 A N 1.409 124.407 122.820 0.296 0.000 2.450 20 A HA 0.553 4.872 4.320 -0.001 0.000 0.255 20 A C 1.001 178.695 177.584 0.183 0.000 1.096 20 A CA 0.148 52.382 52.037 0.327 0.000 0.778 20 A CB 0.359 19.594 19.000 0.391 0.000 1.031 20 A HN 1.050 nan 8.150 nan 0.000 0.494 21 R N 1.935 122.502 120.500 0.111 0.000 2.308 21 R HA 0.277 4.617 4.340 -0.001 0.000 0.202 21 R C 0.708 176.964 176.300 -0.074 0.000 0.898 21 R CA 1.450 57.553 56.100 0.005 0.000 1.046 21 R CB -0.548 29.745 30.300 -0.012 0.000 1.026 21 R HN 0.972 nan 8.270 nan 0.000 0.512 22 K N -1.335 118.965 120.400 -0.167 0.000 2.499 22 K HA 0.484 4.803 4.320 -0.001 0.000 0.277 22 K C -0.737 175.597 176.600 -0.444 0.000 1.025 22 K CA -0.096 56.014 56.287 -0.295 0.000 0.900 22 K CB 1.342 33.626 32.500 -0.359 0.000 1.494 22 K HN 0.073 nan 8.250 nan 0.000 0.442 23 S N 0.059 115.535 115.700 -0.374 0.000 2.584 23 S HA 0.546 5.015 4.470 -0.001 0.000 0.273 23 S C -0.693 173.621 174.600 -0.477 0.000 1.311 23 S CA -0.548 57.484 58.200 -0.280 0.000 1.034 23 S CB -0.206 62.917 63.200 -0.127 0.000 0.939 23 S HN 0.367 nan 8.310 nan 0.000 0.513 24 F N -0.331 119.628 119.950 0.014 0.000 2.540 24 F HA 0.636 5.163 4.527 -0.001 0.000 0.317 24 F C 0.640 176.449 175.800 0.015 0.000 1.104 24 F CA -0.452 57.557 58.000 0.015 0.000 0.913 24 F CB 1.393 40.403 39.000 0.016 0.000 1.170 24 F HN 0.871 nan 8.300 nan 0.000 0.450 25 E N 2.035 122.364 120.200 0.215 0.000 2.283 25 E HA 0.370 4.720 4.350 -0.001 0.000 0.267 25 E C -0.452 176.217 176.600 0.116 0.000 1.045 25 E CA -1.126 55.348 56.400 0.123 0.000 0.884 25 E CB 0.883 30.632 29.700 0.082 0.000 1.106 25 E HN 0.648 nan 8.360 nan 0.000 0.408 26 K N -0.166 120.275 120.400 0.068 0.000 2.489 26 K HA 0.280 4.599 4.320 -0.001 0.000 0.278 26 K C 1.075 177.695 176.600 0.034 0.000 1.000 26 K CA 1.457 57.769 56.287 0.041 0.000 1.012 26 K CB -0.113 32.397 32.500 0.017 0.000 0.903 26 K HN 1.201 nan 8.250 nan 0.000 0.485 27 G N 2.488 111.304 108.800 0.027 0.000 2.176 27 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.253 27 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.253 27 G C -0.014 174.950 174.900 0.107 0.000 0.979 27 G CA 0.400 45.502 45.100 0.003 0.000 0.641 27 G HN 0.705 nan 8.290 nan 0.000 0.530 28 E N -0.026 120.264 120.200 0.150 0.000 2.354 28 E HA 0.470 4.819 4.350 -0.001 0.000 0.269 28 E C 0.266 177.000 176.600 0.222 0.000 1.036 28 E CA -0.917 55.605 56.400 0.203 0.000 0.876 28 E CB 0.515 30.363 29.700 0.247 0.000 1.009 28 E HN 0.277 nan 8.360 nan 0.000 0.416 29 L N 5.361 126.711 121.223 0.212 0.000 2.361 29 L HA 0.042 4.381 4.340 -0.001 0.000 0.278 29 L C 0.209 176.980 176.870 -0.165 0.000 1.113 29 L CA 0.399 55.195 54.840 -0.073 0.000 0.849 29 L CB 1.258 43.283 42.059 -0.057 0.000 1.155 29 L HN 0.561 nan 8.230 nan 0.000 0.452 30 V N 2.983 122.679 119.914 -0.362 0.000 2.672 30 V HA 0.248 4.368 4.120 -0.001 0.000 0.242 30 V C 0.316 176.294 176.094 -0.193 0.000 1.059 30 V CA 0.762 62.831 62.300 -0.386 0.000 1.081 30 V CB -0.178 31.317 31.823 -0.546 0.000 0.752 30 V HN 0.869 nan 8.190 nan 0.000 0.472 31 E N -0.233 119.827 120.200 -0.234 0.000 2.352 31 E HA 0.432 4.782 4.350 -0.001 0.000 0.280 31 E C -1.076 175.433 176.600 -0.152 0.000 0.930 31 E CA -0.545 55.809 56.400 -0.077 0.000 0.765 31 E CB 2.016 31.802 29.700 0.144 0.000 1.219 31 E HN 0.289 nan 8.360 nan 0.000 0.434 32 E N 3.503 123.667 120.200 -0.060 0.000 2.241 32 E HA 0.597 4.947 4.350 -0.001 0.000 0.263 32 E C -1.411 175.187 176.600 -0.003 0.000 0.882 32 E CA -0.800 55.553 56.400 -0.078 0.000 0.769 32 E CB 0.761 30.417 29.700 -0.074 0.000 1.185 32 E HN 0.779 nan 8.360 nan 0.000 0.415 33 C N 2.603 121.897 119.300 -0.010 0.000 3.090 33 C HA 0.671 5.131 4.460 -0.001 0.000 0.305 33 C C -0.448 174.541 174.990 -0.001 0.000 1.292 33 C CA -1.101 57.927 59.018 0.016 0.000 1.482 33 C CB -0.004 27.765 27.740 0.049 0.000 1.897 33 C HN 0.718 nan 8.230 nan 0.000 0.469 34 L N 0.842 122.069 121.223 0.008 0.000 2.421 34 L HA 0.638 4.977 4.340 -0.001 0.000 0.263 34 L C -0.023 176.861 176.870 0.023 0.000 1.122 34 L CA -0.072 54.775 54.840 0.011 0.000 0.804 34 L CB 1.041 43.108 42.059 0.013 0.000 1.150 34 L HN 0.845 nan 8.230 nan 0.000 0.457 35 C N 1.910 121.231 119.300 0.035 0.000 2.707 35 C HA 0.564 5.023 4.460 -0.001 0.000 0.313 35 C C 0.018 175.066 174.990 0.096 0.000 1.209 35 C CA -0.843 58.215 59.018 0.066 0.000 1.635 35 C CB 1.522 29.298 27.740 0.059 0.000 2.206 35 C HN 0.517 nan 8.230 nan 0.000 0.485 36 I N 2.381 123.042 120.570 0.151 0.000 2.321 36 I HA 0.410 4.580 4.170 -0.001 0.000 0.291 36 I C -0.531 175.771 176.117 0.307 0.000 0.998 36 I CA -0.121 61.294 61.300 0.192 0.000 1.227 36 I CB 0.982 39.105 38.000 0.206 0.000 1.368 36 I HN 0.316 nan 8.210 nan 0.000 0.466 37 V N 7.327 127.385 119.914 0.241 0.000 2.459 37 V HA 0.622 4.742 4.120 -0.001 0.000 0.295 37 V C 0.065 176.325 176.094 0.277 0.000 1.029 37 V CA -0.684 61.790 62.300 0.291 0.000 0.874 37 V CB 1.633 33.556 31.823 0.167 0.000 0.985 37 V HN 0.668 nan 8.190 nan 0.000 0.438 38 R N 1.152 121.909 120.500 0.429 0.000 2.739 38 R HA 0.376 4.716 4.340 -0.001 0.000 0.271 38 R C -0.726 175.797 176.300 0.372 0.000 1.010 38 R CA -0.915 55.325 56.100 0.233 0.000 0.897 38 R CB 1.520 31.700 30.300 -0.200 0.000 1.236 38 R HN 0.898 nan 8.270 nan 0.000 0.466 39 H N 2.356 121.506 119.070 0.134 0.000 3.038 39 H HA -0.012 4.544 4.556 -0.001 0.000 0.338 39 H C 0.568 176.048 175.328 0.254 0.000 1.041 39 H CA 0.796 56.933 56.048 0.148 0.000 1.394 39 H CB 0.811 30.610 29.762 0.063 0.000 1.357 39 H HN 0.396 nan 8.280 nan 0.000 0.600 40 N N 3.700 122.405 118.700 0.007 0.000 2.132 40 N HA -0.183 4.557 4.740 -0.001 0.000 0.191 40 N C 0.837 176.586 175.510 0.398 0.000 1.015 40 N CA 1.418 54.615 53.050 0.245 0.000 0.864 40 N CB -0.079 38.414 38.487 0.010 0.000 1.006 40 N HN 0.632 nan 8.380 nan 0.000 0.430 41 D N 0.499 121.208 120.400 0.515 0.000 2.371 41 D HA -0.056 4.583 4.640 -0.001 0.000 0.221 41 D C 0.637 177.030 176.300 0.155 0.000 0.986 41 D CA 0.552 54.736 54.000 0.306 0.000 0.899 41 D CB -0.130 40.806 40.800 0.227 0.000 0.902 41 D HN 0.232 nan 8.370 nan 0.000 0.530 42 D N -0.851 119.607 120.400 0.096 0.000 2.348 42 D HA -0.015 4.625 4.640 -0.001 0.000 0.211 42 D C 0.130 176.285 176.300 -0.241 0.000 0.998 42 D CA 0.106 54.013 54.000 -0.155 0.000 0.873 42 D CB 0.075 40.672 40.800 -0.339 0.000 0.925 42 D HN 0.254 nan 8.370 nan 0.000 0.524 43 W N 1.224 122.558 121.300 0.056 0.000 2.365 43 W HA 0.561 5.221 4.660 -0.000 0.000 0.316 43 W C 1.169 177.709 176.519 0.035 0.000 1.164 43 W CA -0.856 56.513 57.345 0.040 0.000 1.204 43 W CB 0.957 30.439 29.460 0.036 0.000 1.213 43 W HN -0.240 nan 8.180 nan 0.000 0.539 44 G N 0.156 109.107 108.800 0.252 0.000 2.543 44 G HA2 0.326 4.286 3.960 -0.001 0.000 0.267 44 G HA3 0.326 4.286 3.960 -0.001 0.000 0.267 44 G C 0.815 175.811 174.900 0.161 0.000 1.406 44 G CA 0.042 45.237 45.100 0.158 0.000 1.048 44 G HN 0.483 nan 8.290 nan 0.000 0.548 45 T N -2.930 111.690 114.554 0.110 0.000 3.067 45 T HA 0.222 4.572 4.350 -0.001 0.000 0.261 45 T C 2.409 177.170 174.700 0.100 0.000 1.110 45 T CA 1.348 63.502 62.100 0.089 0.000 1.113 45 T CB -0.135 68.770 68.868 0.062 0.000 0.917 45 T HN 0.680 nan 8.240 nan 0.000 0.499 46 A N 2.335 125.226 122.820 0.118 0.000 1.915 46 A HA 0.003 4.323 4.320 -0.001 0.000 0.220 46 A C 2.038 179.720 177.584 0.163 0.000 1.198 46 A CA 1.666 53.779 52.037 0.127 0.000 0.647 46 A CB -0.821 18.253 19.000 0.123 0.000 0.825 46 A HN 0.616 nan 8.150 nan 0.000 0.456 47 L N -0.950 120.380 121.223 0.179 0.000 2.965 47 L HA 0.150 4.490 4.340 -0.001 0.000 0.254 47 L C 1.360 178.290 176.870 0.101 0.000 1.220 47 L CA -0.154 54.812 54.840 0.210 0.000 1.023 47 L CB -0.068 42.082 42.059 0.151 0.000 1.355 47 L HN 0.423 nan 8.230 nan 0.000 0.545 48 E N 0.689 120.918 120.200 0.048 0.000 2.114 48 E HA -0.242 4.107 4.350 -0.001 0.000 0.199 48 E C 0.720 177.256 176.600 -0.107 0.000 1.008 48 E CA 1.578 57.956 56.400 -0.037 0.000 0.810 48 E CB 0.033 29.724 29.700 -0.016 0.000 0.739 48 E HN 0.523 nan 8.360 nan 0.000 0.456 49 D N -0.875 119.443 120.400 -0.137 0.000 2.363 49 D HA -0.057 4.582 4.640 -0.001 0.000 0.226 49 D C 0.874 176.904 176.300 -0.450 0.000 1.020 49 D CA 0.784 54.610 54.000 -0.290 0.000 0.892 49 D CB 0.136 40.717 40.800 -0.366 0.000 0.900 49 D HN 0.339 nan 8.370 nan 0.000 0.531 50 Y N 0.025 120.220 120.300 -0.174 0.000 2.535 50 Y HA 0.237 4.787 4.550 -0.001 0.000 0.264 50 Y C 1.200 176.763 175.900 -0.561 0.000 1.087 50 Y CA -0.337 57.603 58.100 -0.266 0.000 1.285 50 Y CB 0.335 38.709 38.460 -0.143 0.000 1.200 50 Y HN -0.210 nan 8.280 nan 0.000 0.514 51 L N 0.983 121.987 121.223 -0.365 0.000 2.483 51 L HA 0.045 4.385 4.340 -0.001 0.000 0.276 51 L C -1.061 175.396 176.870 -0.688 0.000 1.213 51 L CA 0.343 54.865 54.840 -0.530 0.000 0.843 51 L CB 0.148 41.868 42.059 -0.566 0.000 1.107 51 L HN -0.017 nan 8.230 nan 0.000 0.487 52 F N 0.355 120.189 119.950 -0.193 0.000 2.482 52 F HA 0.426 4.953 4.527 -0.001 0.000 0.331 52 F C 0.287 175.992 175.800 -0.159 0.000 1.115 52 F CA -0.361 57.547 58.000 -0.153 0.000 0.955 52 F CB 1.892 40.778 39.000 -0.190 0.000 1.136 52 F HN 0.314 nan 8.300 nan 0.000 0.452 53 S N 1.573 117.289 115.700 0.027 0.000 2.566 53 S HA 1.002 5.471 4.470 -0.001 0.000 0.298 53 S C -0.380 174.230 174.600 0.018 0.000 1.083 53 S CA -0.987 57.205 58.200 -0.013 0.000 0.978 53 S CB 2.026 65.193 63.200 -0.057 0.000 1.073 53 S HN 0.798 nan 8.310 nan 0.000 0.491 54 R N 1.559 122.063 120.500 0.005 0.000 2.518 54 R HA 0.693 5.033 4.340 -0.001 0.000 0.287 54 R C 0.039 176.337 176.300 -0.003 0.000 1.135 54 R CA -0.678 55.429 56.100 0.010 0.000 0.967 54 R CB -0.416 29.895 30.300 0.019 0.000 1.212 54 R HN 0.864 nan 8.270 nan 0.000 0.422 55 K N 0.395 120.792 120.400 -0.005 0.000 1.751 55 K HA -0.252 4.067 4.320 -0.001 0.000 0.134 55 K C 0.490 177.063 176.600 -0.045 0.000 1.167 55 K CA 1.988 58.267 56.287 -0.014 0.000 0.330 55 K CB -0.737 31.761 32.500 -0.004 0.000 0.663 55 K HN 0.884 nan 8.250 nan 0.000 0.817 56 N N 1.667 120.323 118.700 -0.073 0.000 2.268 56 N HA 0.055 4.795 4.740 -0.001 0.000 0.204 56 N C -0.222 175.122 175.510 -0.276 0.000 1.124 56 N CA 0.494 53.422 53.050 -0.203 0.000 0.838 56 N CB 0.287 38.654 38.487 -0.201 0.000 0.994 56 N HN 0.188 nan 8.380 nan 0.000 0.489 57 M N 0.075 119.616 119.600 -0.097 0.000 2.602 57 M HA 0.431 4.911 4.480 -0.001 0.000 0.312 57 M C -0.702 175.611 176.300 0.022 0.000 1.181 57 M CA -0.493 54.804 55.300 -0.004 0.000 0.910 57 M CB 1.958 34.584 32.600 0.044 0.000 1.723 57 M HN -0.168 nan 8.290 nan 0.000 0.459 58 S N 0.853 116.612 115.700 0.099 0.000 2.548 58 S HA 0.926 5.395 4.470 -0.001 0.000 0.286 58 S C -1.110 173.457 174.600 -0.054 0.000 1.098 58 S CA -0.755 57.379 58.200 -0.111 0.000 0.930 58 S CB 2.334 65.244 63.200 -0.484 0.000 1.070 58 S HN 0.766 nan 8.310 nan 0.000 0.480 59 A N 1.892 124.619 122.820 -0.154 0.000 2.393 59 A HA 0.818 5.138 4.320 -0.001 0.000 0.306 59 A C -1.026 176.492 177.584 -0.110 0.000 1.050 59 A CA -0.655 51.372 52.037 -0.017 0.000 0.724 59 A CB 1.332 20.382 19.000 0.084 0.000 1.248 59 A HN 0.674 nan 8.150 nan 0.000 0.424 60 M N 2.827 122.409 119.600 -0.029 0.000 2.101 60 M HA 0.653 5.132 4.480 -0.001 0.000 0.340 60 M C 0.048 176.414 176.300 0.111 0.000 1.057 60 M CA -0.700 54.602 55.300 0.002 0.000 0.984 60 M CB 0.745 33.390 32.600 0.074 0.000 1.560 60 M HN 0.995 nan 8.290 nan 0.000 0.435 61 A N 6.349 129.267 122.820 0.162 0.000 2.450 61 A HA 0.562 4.882 4.320 -0.001 0.000 0.255 61 A C -0.282 177.346 177.584 0.073 0.000 1.096 61 A CA -0.420 51.696 52.037 0.131 0.000 0.778 61 A CB -0.067 19.047 19.000 0.191 0.000 1.031 61 A HN 0.987 nan 8.150 nan 0.000 0.494 62 L N 2.201 123.447 121.223 0.039 0.000 2.891 62 L HA 0.645 4.984 4.340 -0.001 0.000 0.216 62 L C 1.722 178.577 176.870 -0.025 0.000 1.209 62 L CA 0.069 54.903 54.840 -0.010 0.000 0.957 62 L CB -0.400 41.651 42.059 -0.014 0.000 1.876 62 L HN 1.096 nan 8.230 nan 0.000 0.532 63 G N -0.282 108.463 108.800 -0.093 0.000 2.596 63 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.295 63 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.295 63 G C 0.095 174.853 174.900 -0.237 0.000 1.240 63 G CA 0.799 45.815 45.100 -0.140 0.000 0.985 63 G HN 0.480 nan 8.290 nan 0.000 0.555 64 F N 2.488 122.444 119.950 0.010 0.000 2.749 64 F HA 0.326 4.853 4.527 -0.000 0.000 0.300 64 F C 2.698 178.540 175.800 0.070 0.000 1.103 64 F CA 1.000 58.974 58.000 -0.044 0.000 1.342 64 F CB -0.021 38.925 39.000 -0.091 0.000 1.098 64 F HN 0.608 nan 8.300 nan 0.000 0.586 65 G N 0.666 109.674 108.800 0.346 0.000 2.556 65 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.220 65 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.220 65 G C 1.826 176.983 174.900 0.428 0.000 1.156 65 G CA 1.061 46.391 45.100 0.384 0.000 0.766 65 G HN 0.417 nan 8.290 nan 0.000 0.583 66 A N -0.258 122.732 122.820 0.283 0.000 2.208 66 A HA 0.397 4.716 4.320 -0.001 0.000 0.209 66 A C 2.178 179.936 177.584 0.289 0.000 1.161 66 A CA 0.379 52.605 52.037 0.313 0.000 0.782 66 A CB -0.132 18.956 19.000 0.145 0.000 0.816 66 A HN 0.422 nan 8.150 nan 0.000 0.477 67 I N -1.569 119.087 120.570 0.144 0.000 2.716 67 I HA 0.017 4.186 4.170 -0.001 0.000 0.259 67 I C -0.037 176.065 176.117 -0.026 0.000 1.172 67 I CA -0.056 61.274 61.300 0.049 0.000 1.478 67 I CB -0.218 37.740 38.000 -0.070 0.000 1.104 67 I HN 0.163 nan 8.210 nan 0.000 0.439 68 F N 2.461 122.445 119.950 0.058 0.000 2.608 68 F HA -0.007 4.520 4.527 -0.001 0.000 0.380 68 F C 0.868 176.576 175.800 -0.152 0.000 1.083 68 F CA 0.408 58.377 58.000 -0.051 0.000 1.266 68 F CB -0.425 38.538 39.000 -0.061 0.000 1.076 68 F HN 0.043 nan 8.300 nan 0.000 0.574 69 N N 1.875 120.556 118.700 -0.032 0.000 2.445 69 N HA 0.155 4.894 4.740 -0.001 0.000 0.264 69 N C -0.420 174.931 175.510 -0.265 0.000 1.227 69 N CA -0.747 52.213 53.050 -0.149 0.000 0.963 69 N CB 0.579 39.021 38.487 -0.074 0.000 1.188 69 N HN 0.487 nan 8.380 nan 0.000 0.491 70 H N -0.111 118.842 119.070 -0.196 0.000 2.495 70 H HA 0.496 5.051 4.556 -0.001 0.000 0.350 70 H C -0.358 174.675 175.328 -0.491 0.000 1.202 70 H CA -0.126 55.616 56.048 -0.511 0.000 1.322 70 H CB 1.781 30.902 29.762 -1.068 0.000 1.544 70 H HN 0.365 nan 8.280 nan 0.000 0.565 71 S N -1.105 114.357 115.700 -0.395 0.000 2.552 71 S HA 0.395 4.864 4.470 -0.001 0.000 0.272 71 S C 0.591 175.232 174.600 0.069 0.000 1.150 71 S CA -0.067 58.091 58.200 -0.071 0.000 0.849 71 S CB 0.978 64.163 63.200 -0.025 0.000 1.113 71 S HN 0.773 nan 8.310 nan 0.000 0.458 72 K N 0.828 121.348 120.400 0.200 0.000 2.366 72 K HA 0.168 4.487 4.320 -0.001 0.000 0.198 72 K C 0.445 177.096 176.600 0.086 0.000 1.044 72 K CA 1.609 58.004 56.287 0.180 0.000 0.973 72 K CB -0.460 32.127 32.500 0.145 0.000 0.767 72 K HN 0.682 nan 8.250 nan 0.000 0.475 73 D N 0.202 120.635 120.400 0.056 0.000 2.513 73 D HA 0.208 4.848 4.640 -0.001 0.000 0.295 73 D C -2.790 173.515 176.300 0.008 0.000 1.202 73 D CA -2.053 51.964 54.000 0.028 0.000 0.849 73 D CB 1.096 41.914 40.800 0.029 0.000 1.116 73 D HN 0.202 nan 8.370 nan 0.000 0.502 74 P HA 0.229 nan 4.420 nan 0.000 0.276 74 P C -0.163 177.117 177.300 -0.034 0.000 1.244 74 P CA -0.363 62.717 63.100 -0.034 0.000 0.801 74 P CB 1.051 32.717 31.700 -0.057 0.000 1.006 75 N N -0.611 118.063 118.700 -0.043 0.000 2.177 75 N HA 0.408 5.147 4.740 -0.001 0.000 0.218 75 N C -0.219 175.251 175.510 -0.066 0.000 1.182 75 N CA -0.548 52.480 53.050 -0.037 0.000 0.882 75 N CB 0.556 39.032 38.487 -0.017 0.000 1.052 75 N HN 0.477 nan 8.380 nan 0.000 0.519 76 A N 0.430 123.191 122.820 -0.097 0.000 2.602 76 A HA 0.851 5.171 4.320 -0.001 0.000 0.290 76 A C -1.174 176.319 177.584 -0.151 0.000 1.114 76 A CA -1.017 50.935 52.037 -0.142 0.000 0.683 76 A CB 1.623 20.480 19.000 -0.238 0.000 1.281 76 A HN 0.343 nan 8.150 nan 0.000 0.416 77 R N -0.041 120.367 120.500 -0.154 0.000 2.808 77 R HA 0.770 5.110 4.340 -0.001 0.000 0.272 77 R C -1.188 175.015 176.300 -0.161 0.000 0.995 77 R CA -0.726 55.269 56.100 -0.175 0.000 0.917 77 R CB 1.225 31.459 30.300 -0.109 0.000 1.217 77 R HN 1.032 nan 8.270 nan 0.000 0.471 78 H N -0.963 118.029 119.070 -0.130 0.000 2.616 78 H HA 0.618 5.174 4.556 -0.001 0.000 0.353 78 H C -1.258 173.995 175.328 -0.125 0.000 1.170 78 H CA -1.137 54.786 56.048 -0.209 0.000 1.212 78 H CB 1.754 31.325 29.762 -0.318 0.000 1.653 78 H HN 0.828 nan 8.280 nan 0.000 0.537 79 E N 2.250 122.517 120.200 0.112 0.000 2.290 79 E HA 0.455 4.805 4.350 -0.001 0.000 0.274 79 E C -1.745 174.831 176.600 -0.040 0.000 0.889 79 E CA -0.719 55.741 56.400 0.100 0.000 0.760 79 E CB 1.728 31.537 29.700 0.182 0.000 1.206 79 E HN 0.654 nan 8.360 nan 0.000 0.419 80 L N 2.974 124.165 121.223 -0.054 0.000 2.346 80 L HA 0.485 4.824 4.340 -0.001 0.000 0.274 80 L C 0.457 177.307 176.870 -0.033 0.000 1.007 80 L CA -0.832 53.949 54.840 -0.099 0.000 0.818 80 L CB 2.052 44.016 42.059 -0.158 0.000 1.284 80 L HN 0.689 nan 8.230 nan 0.000 0.424 81 T N -0.979 113.559 114.554 -0.027 0.000 2.766 81 T HA 0.281 4.630 4.350 -0.001 0.000 0.295 81 T C 1.331 176.031 174.700 -0.000 0.000 1.024 81 T CA -0.029 62.068 62.100 -0.004 0.000 1.018 81 T CB 1.218 70.087 68.868 0.000 0.000 1.002 81 T HN 0.667 nan 8.240 nan 0.000 0.532 82 A N 1.314 124.138 122.820 0.008 0.000 1.881 82 A HA 0.015 4.334 4.320 -0.001 0.000 0.219 82 A C 2.353 179.946 177.584 0.014 0.000 1.215 82 A CA 1.981 54.025 52.037 0.011 0.000 0.648 82 A CB -1.712 17.296 19.000 0.013 0.000 0.832 82 A HN 1.199 nan 8.150 nan 0.000 0.455 83 G N -1.807 107.003 108.800 0.017 0.000 3.124 83 G HA2 0.346 4.306 3.960 -0.001 0.000 0.212 83 G HA3 0.346 4.306 3.960 -0.001 0.000 0.212 83 G C 0.621 175.538 174.900 0.028 0.000 1.181 83 G CA 0.354 45.469 45.100 0.025 0.000 0.803 83 G HN 0.735 nan 8.290 nan 0.000 0.529 84 L N -2.844 118.388 121.223 0.014 0.000 4.429 84 L HA -0.305 4.035 4.340 -0.001 0.000 0.422 84 L C 2.356 179.235 176.870 0.015 0.000 1.149 84 L CA 0.867 55.711 54.840 0.007 0.000 0.972 84 L CB -2.009 40.067 42.059 0.028 0.000 2.059 84 L HN 0.415 nan 8.230 nan 0.000 0.870 85 K N 0.595 121.005 120.400 0.016 0.000 2.296 85 K HA 0.128 4.448 4.320 -0.001 0.000 0.200 85 K C 1.118 177.723 176.600 0.007 0.000 1.048 85 K CA 1.490 57.790 56.287 0.022 0.000 0.966 85 K CB 0.071 32.585 32.500 0.024 0.000 0.754 85 K HN 0.485 nan 8.250 nan 0.000 0.466 86 R N -0.684 119.808 120.500 -0.014 0.000 2.621 86 R HA 0.601 4.940 4.340 -0.001 0.000 0.284 86 R C -1.553 174.705 176.300 -0.069 0.000 0.998 86 R CA -0.659 55.424 56.100 -0.029 0.000 0.895 86 R CB 1.545 31.834 30.300 -0.017 0.000 1.195 86 R HN 0.342 nan 8.270 nan 0.000 0.450 87 M N 3.650 123.193 119.600 -0.095 0.000 2.465 87 M HA 0.533 5.013 4.480 -0.001 0.000 0.316 87 M C -1.412 174.786 176.300 -0.170 0.000 1.121 87 M CA -0.619 54.581 55.300 -0.167 0.000 0.934 87 M CB 1.930 34.384 32.600 -0.243 0.000 1.692 87 M HN 0.587 nan 8.290 nan 0.000 0.444 88 R N 3.429 123.799 120.500 -0.216 0.000 2.686 88 R HA 0.680 5.020 4.340 -0.001 0.000 0.286 88 R C -1.739 174.290 176.300 -0.452 0.000 0.969 88 R CA -0.756 55.122 56.100 -0.370 0.000 0.898 88 R CB 2.257 32.300 30.300 -0.427 0.000 1.183 88 R HN 0.621 nan 8.270 nan 0.000 0.456 89 I N 3.046 123.243 120.570 -0.621 0.000 2.389 89 I HA 0.371 4.541 4.170 -0.001 0.000 0.288 89 I C -0.922 174.786 176.117 -0.681 0.000 0.999 89 I CA -0.153 60.781 61.300 -0.611 0.000 1.129 89 I CB 1.073 38.548 38.000 -0.874 0.000 1.288 89 I HN 0.372 nan 8.210 nan 0.000 0.444 90 F N 2.797 122.587 119.950 -0.266 0.000 2.522 90 F HA 0.601 5.127 4.527 -0.001 0.000 0.324 90 F C 0.719 176.383 175.800 -0.226 0.000 1.077 90 F CA -0.852 57.020 58.000 -0.212 0.000 0.944 90 F CB 1.956 40.872 39.000 -0.140 0.000 1.175 90 F HN 0.426 nan 8.300 nan 0.000 0.468 91 T N -0.060 114.496 114.554 0.003 0.000 2.910 91 T HA 0.442 4.792 4.350 -0.001 0.000 0.293 91 T C 0.515 175.210 174.700 -0.007 0.000 1.015 91 T CA -0.511 61.556 62.100 -0.053 0.000 1.094 91 T CB 0.724 69.564 68.868 -0.047 0.000 0.968 91 T HN 0.644 nan 8.240 nan 0.000 0.521 92 I N -1.233 119.321 120.570 -0.026 0.000 3.936 92 I HA 0.467 4.637 4.170 -0.001 0.000 0.330 92 I C -0.047 176.062 176.117 -0.014 0.000 1.509 92 I CA -0.975 60.309 61.300 -0.025 0.000 1.126 92 I CB -0.334 37.642 38.000 -0.040 0.000 1.115 92 I HN 0.790 nan 8.210 nan 0.000 0.424 93 K N -0.462 119.938 120.400 0.000 0.000 2.660 93 K HA 0.538 4.857 4.320 -0.001 0.000 0.285 93 K C -3.375 173.247 176.600 0.037 0.000 0.997 93 K CA -1.484 54.811 56.287 0.013 0.000 0.861 93 K CB 0.451 32.956 32.500 0.008 0.000 1.469 93 K HN -0.330 nan 8.250 nan 0.000 0.395 94 P HA 0.120 nan 4.420 nan 0.000 0.267 94 P C -0.856 176.497 177.300 0.088 0.000 1.200 94 P CA 0.110 63.252 63.100 0.071 0.000 0.772 94 P CB 0.349 32.079 31.700 0.051 0.000 0.855 95 I N 1.315 121.970 120.570 0.142 0.000 2.499 95 I HA 0.521 4.691 4.170 -0.001 0.000 0.288 95 I C -0.046 176.165 176.117 0.156 0.000 1.048 95 I CA -0.941 60.460 61.300 0.168 0.000 1.062 95 I CB 2.106 40.257 38.000 0.252 0.000 1.238 95 I HN 0.292 nan 8.210 nan 0.000 0.426 96 A N 6.668 129.554 122.820 0.110 0.000 2.282 96 A HA 0.732 5.052 4.320 -0.001 0.000 0.319 96 A C -0.083 177.552 177.584 0.085 0.000 1.121 96 A CA -0.619 51.461 52.037 0.070 0.000 0.836 96 A CB 0.632 19.662 19.000 0.050 0.000 1.146 96 A HN 0.684 nan 8.150 nan 0.000 0.494 97 I N 0.914 121.508 120.570 0.041 0.000 2.845 97 I HA 0.180 4.350 4.170 -0.001 0.000 0.296 97 I C 1.579 177.745 176.117 0.081 0.000 1.216 97 I CA 1.887 63.215 61.300 0.046 0.000 1.438 97 I CB 0.090 38.088 38.000 -0.003 0.000 1.342 97 I HN 1.090 nan 8.210 nan 0.000 0.577 98 G N 2.834 111.709 108.800 0.125 0.000 2.253 98 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.251 98 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.251 98 G C 0.240 175.314 174.900 0.291 0.000 0.998 98 G CA 0.273 45.464 45.100 0.152 0.000 0.621 98 G HN 0.935 nan 8.290 nan 0.000 0.524 99 E N 0.879 121.225 120.200 0.242 0.000 2.366 99 E HA 0.629 4.979 4.350 -0.001 0.000 0.266 99 E C 0.145 176.856 176.600 0.186 0.000 1.051 99 E CA 0.286 56.816 56.400 0.217 0.000 0.884 99 E CB 0.531 30.310 29.700 0.133 0.000 1.006 99 E HN 0.676 nan 8.360 nan 0.000 0.417 100 E N 0.711 120.910 120.200 -0.001 0.000 2.331 100 E HA 0.369 4.719 4.350 -0.001 0.000 0.272 100 E C -0.600 175.867 176.600 -0.221 0.000 1.036 100 E CA -0.314 55.785 56.400 -0.502 0.000 0.864 100 E CB 0.623 29.915 29.700 -0.680 0.000 1.035 100 E HN 0.579 nan 8.360 nan 0.000 0.408 101 I N 4.068 124.518 120.570 -0.200 0.000 2.304 101 I HA 0.183 4.353 4.170 -0.001 0.000 0.291 101 I C 0.235 176.371 176.117 0.031 0.000 1.018 101 I CA -0.335 60.951 61.300 -0.023 0.000 1.260 101 I CB 1.182 39.246 38.000 0.106 0.000 1.390 101 I HN 0.479 nan 8.210 nan 0.000 0.475 102 T N 4.682 119.220 114.554 -0.027 0.000 2.916 102 T HA 0.814 5.163 4.350 -0.001 0.000 0.292 102 T C -0.354 174.298 174.700 -0.081 0.000 1.055 102 T CA -0.796 61.280 62.100 -0.040 0.000 1.009 102 T CB 2.306 71.133 68.868 -0.068 0.000 1.118 102 T HN 0.494 nan 8.240 nan 0.000 0.497 103 I N -1.450 119.063 120.570 -0.094 0.000 3.067 103 I HA 0.762 4.932 4.170 -0.001 0.000 0.312 103 I C -0.045 176.034 176.117 -0.064 0.000 1.073 103 I CA -1.206 60.035 61.300 -0.098 0.000 1.016 103 I CB 1.981 39.932 38.000 -0.082 0.000 1.227 103 I HN 0.578 nan 8.210 nan 0.000 0.456 104 S N 0.540 116.198 115.700 -0.069 0.000 2.617 104 S HA 0.343 4.812 4.470 -0.001 0.000 0.259 104 S C -0.501 174.089 174.600 -0.017 0.000 1.301 104 S CA -0.173 57.999 58.200 -0.046 0.000 0.984 104 S CB 0.242 63.417 63.200 -0.042 0.000 0.954 104 S HN 0.443 nan 8.310 nan 0.000 0.572 105 Y N 0.000 120.304 120.300 0.007 0.000 2.660 105 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 105 Y CA 0.000 58.017 58.100 -0.139 0.000 1.940 105 Y CB 0.000 38.383 38.460 -0.127 0.000 1.050 105 Y HN 0.000 nan 8.280 nan 0.000 0.758