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 3gtq_1_I DATA FIRST_RESID 2 DATA SEQUENCE TTFRFCRDcN NMLYPREDKE NNRLLFECRT cSYVEEAGSP LVYRHELITN DATA SEQUENCE IGETAGVVQD IGSDPTLPRS DRECPKcHSR ENVFFQSQQR RKDTSMVLFF DATA SEQUENCE VCLScSHIFT SDQKNKRTQ 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.753 174.700 0.089 0.000 1.109 2 T CA 0.000 62.142 62.100 0.070 0.000 1.349 2 T CB 0.000 68.926 68.868 0.096 0.000 0.612 3 T N 2.803 117.419 114.554 0.103 0.000 3.716 3 T HA -0.093 4.257 4.350 0.000 0.000 0.395 3 T C -0.545 174.181 174.700 0.043 0.000 0.763 3 T CA 0.653 62.780 62.100 0.045 0.000 2.091 3 T CB -2.204 66.677 68.868 0.022 0.000 1.750 3 T HN 0.683 nan 8.240 nan 0.000 0.788 4 F N -0.284 119.573 119.950 -0.155 0.000 2.399 4 F HA 0.855 5.382 4.527 -0.000 0.000 0.328 4 F C 0.255 175.822 175.800 -0.388 0.000 1.084 4 F CA -1.603 56.224 58.000 -0.289 0.000 1.053 4 F CB 1.084 39.855 39.000 -0.382 0.000 1.209 4 F HN 0.221 nan 8.300 nan 0.000 0.502 5 R N 2.323 122.443 120.500 -0.633 0.000 2.720 5 R HA 0.596 4.936 4.340 0.000 0.000 0.272 5 R C -1.310 174.591 176.300 -0.664 0.000 0.991 5 R CA -0.681 55.059 56.100 -0.599 0.000 1.010 5 R CB 1.258 31.430 30.300 -0.214 0.000 1.141 5 R HN 0.772 nan 8.270 nan 0.000 0.494 6 F N -0.036 119.717 119.950 -0.327 0.000 2.362 6 F HA 0.432 4.959 4.527 -0.000 0.000 0.340 6 F C 0.662 176.302 175.800 -0.266 0.000 1.088 6 F CA -0.552 57.299 58.000 -0.249 0.000 1.096 6 F CB 0.741 39.606 39.000 -0.225 0.000 1.486 6 F HN 0.403 nan 8.300 nan 0.000 0.500 7 C N 0.433 119.679 119.300 -0.090 0.000 2.354 7 C HA 0.475 4.935 4.460 0.000 0.000 0.381 7 C C 1.422 176.210 174.990 -0.337 0.000 1.240 7 C CA -0.675 58.025 59.018 -0.530 0.000 2.089 7 C CB 1.288 28.584 27.740 -0.740 0.000 2.234 7 C HN 0.875 nan 8.230 nan 0.000 0.544 8 R N 0.482 120.751 120.500 -0.386 0.000 2.087 8 R HA 0.064 4.404 4.340 0.000 0.000 0.216 8 R C 1.351 177.594 176.300 -0.094 0.000 1.114 8 R CA 1.154 57.177 56.100 -0.128 0.000 1.002 8 R CB -0.337 29.972 30.300 0.015 0.000 0.903 8 R HN 0.700 nan 8.270 nan 0.000 0.445 9 D N 0.970 121.326 120.400 -0.074 0.000 2.084 9 D HA -0.121 4.519 4.640 0.000 0.000 0.196 9 D C 1.975 178.272 176.300 -0.005 0.000 0.985 9 D CA 1.393 55.410 54.000 0.028 0.000 0.826 9 D CB -0.301 40.599 40.800 0.167 0.000 0.978 9 D HN 0.394 nan 8.370 nan 0.000 0.456 10 c N -0.814 117.766 118.600 -0.034 0.000 2.799 10 c HA 0.315 4.885 4.570 0.000 0.000 0.267 10 c C 0.777 174.841 174.090 -0.043 0.000 1.257 10 c CA -0.961 55.360 56.329 -0.013 0.000 1.702 10 c CB -1.701 40.826 42.510 0.029 0.000 1.934 10 c HN 0.209 nan 8.230 nan 0.000 0.594 11 N N 2.581 121.227 118.700 -0.090 0.000 2.725 11 N HA -0.211 4.529 4.740 0.000 0.000 0.280 11 N C -0.513 174.924 175.510 -0.121 0.000 1.017 11 N CA 0.699 53.666 53.050 -0.137 0.000 0.813 11 N CB -0.895 37.487 38.487 -0.176 0.000 0.931 11 N HN 0.809 nan 8.380 nan 0.000 0.570 12 N N -0.010 118.680 118.700 -0.016 0.000 3.038 12 N HA 0.381 5.121 4.740 0.000 0.000 0.307 12 N C -0.704 174.995 175.510 0.315 0.000 1.441 12 N CA -0.813 52.292 53.050 0.091 0.000 0.772 12 N CB 1.004 39.565 38.487 0.123 0.000 1.651 12 N HN 0.134 nan 8.380 nan 0.000 0.593 13 M N 2.049 121.846 119.600 0.329 0.000 2.228 13 M HA 0.224 4.704 4.480 0.000 0.000 0.351 13 M C -0.729 175.543 176.300 -0.046 0.000 1.233 13 M CA 0.060 55.469 55.300 0.181 0.000 1.129 13 M CB 0.438 33.021 32.600 -0.028 0.000 1.604 13 M HN 0.306 nan 8.290 nan 0.000 0.457 14 L N 4.788 125.892 121.223 -0.198 0.000 2.360 14 L HA 0.444 4.784 4.340 0.000 0.000 0.271 14 L C -1.305 175.337 176.870 -0.380 0.000 1.057 14 L CA -0.662 54.103 54.840 -0.125 0.000 0.803 14 L CB 1.152 43.170 42.059 -0.069 0.000 1.207 14 L HN 0.671 nan 8.230 nan 0.000 0.445 15 Y N 1.089 121.446 120.300 0.095 0.000 2.512 15 Y HA 0.451 5.001 4.550 -0.000 0.000 0.348 15 Y C -2.221 173.857 175.900 0.297 0.000 0.990 15 Y CA -2.451 55.727 58.100 0.129 0.000 1.033 15 Y CB 1.775 40.286 38.460 0.086 0.000 1.259 15 Y HN 0.375 nan 8.280 nan 0.000 0.461 16 P HA 0.498 nan 4.420 nan 0.000 0.284 16 P C -0.829 176.585 177.300 0.190 0.000 1.258 16 P CA -0.488 62.848 63.100 0.393 0.000 0.824 16 P CB 2.342 34.251 31.700 0.348 0.000 1.038 17 R N 0.330 120.884 120.500 0.090 0.000 2.756 17 R HA 0.306 4.646 4.340 0.000 0.000 0.273 17 R C -1.026 175.263 176.300 -0.018 0.000 1.030 17 R CA -0.637 55.486 56.100 0.038 0.000 0.887 17 R CB 1.419 31.750 30.300 0.051 0.000 1.274 17 R HN 0.458 nan 8.270 nan 0.000 0.461 18 E N 0.478 120.670 120.200 -0.014 0.000 2.214 18 E HA 0.179 4.529 4.350 0.000 0.000 0.274 18 E C -1.218 175.368 176.600 -0.024 0.000 0.977 18 E CA -0.730 55.651 56.400 -0.031 0.000 0.827 18 E CB 1.347 31.035 29.700 -0.020 0.000 1.130 18 E HN 0.266 nan 8.360 nan 0.000 0.394 19 D N 2.152 122.532 120.400 -0.033 0.000 2.374 19 D HA 0.027 4.667 4.640 0.000 0.000 0.240 19 D C 0.352 176.641 176.300 -0.019 0.000 1.229 19 D CA 0.101 54.087 54.000 -0.023 0.000 0.895 19 D CB 0.782 41.566 40.800 -0.026 0.000 1.046 19 D HN 0.368 nan 8.370 nan 0.000 0.498 20 K N 2.079 122.472 120.400 -0.012 0.000 2.217 20 K HA -0.096 4.224 4.320 0.000 0.000 0.202 20 K C 1.400 177.994 176.600 -0.009 0.000 1.051 20 K CA 0.550 56.832 56.287 -0.009 0.000 0.952 20 K CB 0.494 32.991 32.500 -0.005 0.000 0.736 20 K HN 0.232 nan 8.250 nan 0.000 0.453 21 E N 1.627 121.822 120.200 -0.009 0.000 1.998 21 E HA -0.170 4.180 4.350 0.000 0.000 0.195 21 E C 1.364 177.958 176.600 -0.009 0.000 0.994 21 E CA 1.191 57.586 56.400 -0.008 0.000 0.835 21 E CB -0.664 29.031 29.700 -0.008 0.000 0.786 21 E HN 0.338 nan 8.360 nan 0.000 0.467 22 N N 0.691 119.384 118.700 -0.011 0.000 2.398 22 N HA -0.062 4.678 4.740 0.000 0.000 0.188 22 N C -0.800 174.702 175.510 -0.013 0.000 1.122 22 N CA -0.029 53.014 53.050 -0.011 0.000 0.866 22 N CB 0.130 38.610 38.487 -0.012 0.000 0.970 22 N HN 0.026 nan 8.380 nan 0.000 0.462 23 N N 1.555 120.246 118.700 -0.015 0.000 2.471 23 N HA -0.170 4.570 4.740 0.000 0.000 0.286 23 N C -1.169 174.327 175.510 -0.024 0.000 1.327 23 N CA 0.840 53.879 53.050 -0.018 0.000 0.657 23 N CB -0.560 37.919 38.487 -0.013 0.000 0.901 23 N HN 0.578 nan 8.380 nan 0.000 0.531 24 R N -0.204 120.276 120.500 -0.034 0.000 2.756 24 R HA 0.598 4.938 4.340 0.000 0.000 0.273 24 R C -0.938 175.319 176.300 -0.073 0.000 1.030 24 R CA -0.953 55.118 56.100 -0.048 0.000 0.887 24 R CB 0.818 31.091 30.300 -0.045 0.000 1.274 24 R HN 0.176 nan 8.270 nan 0.000 0.461 25 L N -0.865 120.289 121.223 -0.114 0.000 2.344 25 L HA 0.706 5.046 4.340 0.000 0.000 0.272 25 L C -0.529 176.192 176.870 -0.250 0.000 1.035 25 L CA -1.184 53.545 54.840 -0.185 0.000 0.807 25 L CB 1.412 43.328 42.059 -0.239 0.000 1.237 25 L HN 0.405 nan 8.230 nan 0.000 0.442 26 L N 3.213 124.275 121.223 -0.268 0.000 2.534 26 L HA 0.452 4.792 4.340 0.000 0.000 0.259 26 L C -0.825 176.021 176.870 -0.040 0.000 1.108 26 L CA -0.087 54.671 54.840 -0.136 0.000 0.905 26 L CB 1.127 43.157 42.059 -0.049 0.000 1.138 26 L HN 0.689 nan 8.230 nan 0.000 0.475 27 F N 2.239 122.243 119.950 0.090 0.000 2.490 27 F HA 0.219 4.746 4.527 0.000 0.000 0.336 27 F C 0.813 176.711 175.800 0.163 0.000 1.178 27 F CA 0.038 58.112 58.000 0.123 0.000 1.301 27 F CB 1.018 40.092 39.000 0.124 0.000 1.175 27 F HN 0.508 nan 8.300 nan 0.000 0.593 28 E N -0.354 120.104 120.200 0.429 0.000 2.432 28 E HA 0.475 4.825 4.350 0.000 0.000 0.279 28 E C -1.839 174.974 176.600 0.355 0.000 1.099 28 E CA -1.149 55.460 56.400 0.348 0.000 0.859 28 E CB 1.271 31.119 29.700 0.248 0.000 1.402 28 E HN 0.645 nan 8.360 nan 0.000 0.451 29 C N 1.124 120.604 119.300 0.299 0.000 2.707 29 C HA 0.788 5.248 4.460 0.000 0.000 0.313 29 C C -0.205 174.892 174.990 0.179 0.000 1.209 29 C CA -0.538 58.649 59.018 0.281 0.000 1.635 29 C CB 1.435 29.302 27.740 0.211 0.000 2.206 29 C HN 0.884 nan 8.230 nan 0.000 0.485 30 R N 2.276 122.856 120.500 0.133 0.000 2.791 30 R HA 0.201 4.541 4.340 0.000 0.000 0.357 30 R C 0.503 176.832 176.300 0.048 0.000 1.173 30 R CA 0.660 56.782 56.100 0.037 0.000 1.060 30 R CB -0.733 29.522 30.300 -0.076 0.000 1.406 30 R HN 0.922 nan 8.270 nan 0.000 0.580 31 T N -3.256 111.344 114.554 0.076 0.000 3.056 31 T HA 0.040 4.390 4.350 0.000 0.000 0.243 31 T C 1.839 176.576 174.700 0.061 0.000 0.995 31 T CA 0.666 62.801 62.100 0.059 0.000 1.091 31 T CB -0.246 68.657 68.868 0.059 0.000 0.990 31 T HN 0.422 nan 8.240 nan 0.000 0.464 32 c N 1.594 120.245 118.600 0.085 0.000 3.102 32 c HA 0.866 5.436 4.570 0.000 0.000 0.102 32 c C 1.715 175.867 174.090 0.103 0.000 2.375 32 c CA 0.792 57.178 56.329 0.095 0.000 1.250 32 c CB 0.690 43.273 42.510 0.122 0.000 2.109 32 c HN 0.782 nan 8.230 nan 0.000 0.467 33 S N -2.345 113.443 115.700 0.146 0.000 3.446 33 S HA 0.070 4.540 4.470 0.000 0.000 0.129 33 S C -0.199 174.505 174.600 0.173 0.000 0.819 33 S CA -0.115 58.163 58.200 0.131 0.000 1.474 33 S CB -1.687 61.562 63.200 0.081 0.000 1.037 33 S HN 0.889 nan 8.310 nan 0.000 0.680 34 Y N 2.731 123.073 120.300 0.071 0.000 3.149 34 Y HA 0.232 4.782 4.550 0.000 0.000 0.347 34 Y C -0.157 175.801 175.900 0.096 0.000 1.272 34 Y CA 1.112 59.258 58.100 0.077 0.000 1.539 34 Y CB 0.369 38.879 38.460 0.083 0.000 1.244 34 Y HN 0.264 nan 8.280 nan 0.000 0.636 35 V N 5.811 125.654 119.914 -0.118 0.000 2.971 35 V HA 0.353 4.473 4.120 0.000 0.000 0.309 35 V C -0.898 175.175 176.094 -0.035 0.000 1.130 35 V CA -1.138 61.194 62.300 0.053 0.000 0.964 35 V CB 2.227 34.059 31.823 0.015 0.000 1.029 35 V HN 0.786 nan 8.190 nan 0.000 0.427 36 E N 1.230 121.535 120.200 0.176 0.000 2.277 36 E HA 0.472 4.822 4.350 0.000 0.000 0.266 36 E C -1.014 175.628 176.600 0.071 0.000 0.901 36 E CA -0.816 55.680 56.400 0.161 0.000 0.782 36 E CB 2.542 32.456 29.700 0.357 0.000 1.228 36 E HN 0.882 nan 8.360 nan 0.000 0.424 37 E N 0.515 120.734 120.200 0.031 0.000 2.366 37 E HA 0.464 4.814 4.350 0.000 0.000 0.266 37 E C -0.785 175.812 176.600 -0.004 0.000 1.051 37 E CA -0.766 55.621 56.400 -0.021 0.000 0.884 37 E CB 0.914 30.605 29.700 -0.014 0.000 1.006 37 E HN 0.386 nan 8.360 nan 0.000 0.417 38 A N 2.727 125.470 122.820 -0.129 0.000 2.409 38 A HA 0.383 4.703 4.320 0.000 0.000 0.262 38 A C 1.333 178.952 177.584 0.058 0.000 1.113 38 A CA -0.024 51.954 52.037 -0.098 0.000 0.790 38 A CB 0.525 19.261 19.000 -0.441 0.000 1.046 38 A HN 0.861 nan 8.150 nan 0.000 0.496 39 G N 1.211 110.115 108.800 0.173 0.000 2.499 39 G HA2 0.108 4.068 3.960 0.000 0.000 0.221 39 G HA3 0.108 4.068 3.960 0.000 0.000 0.221 39 G C 0.718 175.669 174.900 0.085 0.000 1.109 39 G CA 1.475 46.647 45.100 0.120 0.000 0.749 39 G HN 1.792 nan 8.290 nan 0.000 0.568 40 S N -2.133 113.622 115.700 0.091 0.000 2.611 40 S HA 0.523 4.993 4.470 0.000 0.000 0.268 40 S C -2.507 172.117 174.600 0.040 0.000 1.156 40 S CA -0.527 57.707 58.200 0.058 0.000 0.817 40 S CB 1.699 64.938 63.200 0.063 0.000 1.122 40 S HN -0.105 nan 8.310 nan 0.000 0.466 41 P HA 0.140 nan 4.420 nan 0.000 0.234 41 P C 0.257 177.577 177.300 0.034 0.000 1.167 41 P CA 0.265 63.367 63.100 0.004 0.000 0.763 41 P CB -0.191 31.512 31.700 0.005 0.000 0.835 42 L N 0.543 121.808 121.223 0.071 0.000 2.290 42 L HA 0.147 4.487 4.340 0.000 0.000 0.284 42 L C 0.903 177.866 176.870 0.156 0.000 1.078 42 L CA 0.163 55.058 54.840 0.092 0.000 0.815 42 L CB 0.959 43.061 42.059 0.071 0.000 1.162 42 L HN -0.311 nan 8.230 nan 0.000 0.435 43 V N 5.379 125.387 119.914 0.157 0.000 3.484 43 V HA 0.209 4.329 4.120 0.000 0.000 0.252 43 V C -0.803 175.414 176.094 0.205 0.000 1.282 43 V CA -0.115 62.312 62.300 0.212 0.000 1.104 43 V CB 0.086 32.030 31.823 0.201 0.000 0.868 43 V HN 0.745 nan 8.190 nan 0.000 0.457 44 Y N 1.361 121.677 120.300 0.027 0.000 2.298 44 Y HA 0.644 5.194 4.550 -0.000 0.000 0.322 44 Y C -0.668 175.242 175.900 0.016 0.000 1.138 44 Y CA -1.279 56.818 58.100 -0.005 0.000 1.127 44 Y CB 1.040 39.494 38.460 -0.010 0.000 1.178 44 Y HN 0.090 nan 8.280 nan 0.000 0.428 45 R N 4.745 124.906 120.500 -0.565 0.000 2.494 45 R HA 0.295 4.635 4.340 0.000 0.000 0.305 45 R C -0.188 175.722 176.300 -0.651 0.000 0.959 45 R CA -0.384 55.409 56.100 -0.511 0.000 0.864 45 R CB 0.805 30.985 30.300 -0.199 0.000 1.159 45 R HN 0.914 nan 8.270 nan 0.000 0.446 46 H N 3.096 121.798 119.070 -0.613 0.000 2.337 46 H HA 0.189 4.745 4.556 -0.000 0.000 0.311 46 H C -0.582 174.652 175.328 -0.157 0.000 1.054 46 H CA 1.338 57.170 56.048 -0.360 0.000 1.385 46 H CB 0.674 30.331 29.762 -0.176 0.000 1.437 46 H HN 0.665 nan 8.280 nan 0.000 0.553 47 E N -0.426 119.858 120.200 0.141 0.000 7.516 47 E HA -0.184 4.166 4.350 0.000 0.000 0.417 47 E C 0.088 176.760 176.600 0.120 0.000 0.487 47 E CA 0.846 57.297 56.400 0.085 0.000 0.890 47 E CB -0.781 28.950 29.700 0.051 0.000 0.951 47 E HN 0.443 nan 8.360 nan 0.000 0.265 48 L N 2.138 123.363 121.223 0.003 0.000 2.691 48 L HA 0.300 4.640 4.340 0.000 0.000 0.185 48 L C 1.048 177.918 176.870 0.000 0.000 1.081 48 L CA -0.008 54.818 54.840 -0.023 0.000 0.865 48 L CB 0.331 42.318 42.059 -0.120 0.000 1.370 48 L HN 0.425 nan 8.230 nan 0.000 0.488 49 I N 1.353 121.918 120.570 -0.007 0.000 2.260 49 I HA 0.103 4.273 4.170 0.000 0.000 0.297 49 I C -0.569 175.556 176.117 0.014 0.000 1.143 49 I CA 0.227 61.529 61.300 0.005 0.000 1.271 49 I CB 0.520 38.520 38.000 0.001 0.000 1.461 49 I HN 0.115 nan 8.210 nan 0.000 0.530 50 T N 3.548 118.115 114.554 0.021 0.000 2.855 50 T HA 0.284 4.634 4.350 0.000 0.000 0.281 50 T C 0.724 175.440 174.700 0.027 0.000 1.007 50 T CA -0.654 61.461 62.100 0.024 0.000 1.009 50 T CB 1.891 70.775 68.868 0.026 0.000 0.983 50 T HN 0.341 nan 8.240 nan 0.000 0.455 51 N N 0.878 119.596 118.700 0.030 0.000 2.305 51 N HA 0.108 4.848 4.740 0.000 0.000 0.179 51 N C 0.639 176.159 175.510 0.017 0.000 1.019 51 N CA -0.019 53.054 53.050 0.039 0.000 0.869 51 N CB -0.223 38.298 38.487 0.056 0.000 1.000 51 N HN 0.694 nan 8.380 nan 0.000 0.431 52 I N 0.485 121.063 120.570 0.013 0.000 2.752 52 I HA 0.219 4.389 4.170 0.000 0.000 0.286 52 I C 1.102 177.210 176.117 -0.014 0.000 1.180 52 I CA 0.835 62.136 61.300 0.000 0.000 1.404 52 I CB -0.274 37.730 38.000 0.007 0.000 1.389 52 I HN 0.410 nan 8.210 nan 0.000 0.549 53 G N 4.384 113.162 108.800 -0.036 0.000 2.480 53 G HA2 -0.197 3.763 3.960 0.000 0.000 0.193 53 G HA3 -0.197 3.763 3.960 0.000 0.000 0.193 53 G C 0.679 175.523 174.900 -0.093 0.000 1.004 53 G CA 0.206 45.277 45.100 -0.049 0.000 0.696 53 G HN 0.583 nan 8.290 nan 0.000 0.478 54 E N 0.463 120.581 120.200 -0.137 0.000 1.949 54 E HA 0.061 4.411 4.350 0.000 0.000 0.205 54 E C 1.220 177.554 176.600 -0.443 0.000 0.957 54 E CA 1.212 57.414 56.400 -0.329 0.000 0.886 54 E CB -0.304 29.184 29.700 -0.353 0.000 0.824 54 E HN 0.206 nan 8.360 nan 0.000 0.555 55 T N 0.206 114.425 114.554 -0.558 0.000 2.738 55 T HA 0.229 4.579 4.350 0.000 0.000 0.277 55 T C -0.819 173.833 174.700 -0.081 0.000 0.981 55 T CA 0.077 62.069 62.100 -0.180 0.000 1.211 55 T CB -0.315 68.538 68.868 -0.025 0.000 0.932 55 T HN 0.347 nan 8.240 nan 0.000 0.522 56 A N 4.034 126.810 122.820 -0.074 0.000 2.475 56 A HA 0.757 5.077 4.320 0.000 0.000 0.301 56 A C 0.884 178.380 177.584 -0.146 0.000 1.059 56 A CA -0.277 51.700 52.037 -0.099 0.000 0.710 56 A CB 1.220 20.162 19.000 -0.098 0.000 1.288 56 A HN 1.771 nan 8.150 nan 0.000 0.408 57 G N 0.449 109.185 108.800 -0.105 0.000 2.395 57 G HA2 -0.028 3.932 3.960 0.000 0.000 0.292 57 G HA3 -0.028 3.932 3.960 0.000 0.000 0.292 57 G C 0.033 174.847 174.900 -0.145 0.000 0.953 57 G CA 0.473 45.505 45.100 -0.112 0.000 1.207 57 G HN 1.415 nan 8.290 nan 0.000 0.503 58 V N 1.009 120.867 119.914 -0.094 0.000 2.353 58 V HA 0.366 4.486 4.120 0.000 0.000 0.264 58 V C 0.987 177.064 176.094 -0.030 0.000 1.049 58 V CA -0.484 61.777 62.300 -0.066 0.000 0.896 58 V CB 1.122 32.959 31.823 0.023 0.000 1.025 58 V HN 0.359 nan 8.190 nan 0.000 0.475 59 V N 4.356 124.246 119.914 -0.041 0.000 3.406 59 V HA 0.263 4.383 4.120 0.000 0.000 0.305 59 V C 1.018 177.115 176.094 0.004 0.000 1.136 59 V CA -0.563 61.725 62.300 -0.019 0.000 1.011 59 V CB 1.659 33.462 31.823 -0.034 0.000 1.221 59 V HN 0.758 nan 8.190 nan 0.000 0.454 60 Q N -0.273 119.533 119.800 0.010 0.000 2.398 60 Q HA -0.024 4.316 4.340 0.000 0.000 0.204 60 Q C 1.173 177.181 176.000 0.013 0.000 0.932 60 Q CA 1.359 57.174 55.803 0.021 0.000 0.916 60 Q CB -0.089 28.663 28.738 0.024 0.000 1.024 60 Q HN 0.845 nan 8.270 nan 0.000 0.504 61 D N -0.946 119.453 120.400 -0.002 0.000 2.323 61 D HA -0.004 4.636 4.640 0.000 0.000 0.209 61 D C 1.155 177.445 176.300 -0.017 0.000 0.973 61 D CA 0.122 54.117 54.000 -0.008 0.000 0.874 61 D CB 0.169 40.959 40.800 -0.016 0.000 0.930 61 D HN 0.213 nan 8.370 nan 0.000 0.521 62 I N 0.837 121.392 120.570 -0.025 0.000 2.229 62 I HA -0.231 3.939 4.170 0.000 0.000 0.250 62 I C 2.121 178.225 176.117 -0.021 0.000 1.096 62 I CA 1.315 62.589 61.300 -0.043 0.000 1.358 62 I CB -0.319 37.649 38.000 -0.053 0.000 1.047 62 I HN 0.095 nan 8.210 nan 0.000 0.422 63 G N -1.526 107.277 108.800 0.006 0.000 2.807 63 G HA2 -0.148 3.812 3.960 0.000 0.000 0.207 63 G HA3 -0.148 3.812 3.960 0.000 0.000 0.207 63 G C 1.468 176.370 174.900 0.003 0.000 1.151 63 G CA 0.912 46.022 45.100 0.016 0.000 0.800 63 G HN 0.543 nan 8.290 nan 0.000 0.523 64 S N -1.227 114.467 115.700 -0.010 0.000 2.575 64 S HA 0.087 4.557 4.470 0.000 0.000 0.230 64 S C 0.494 175.079 174.600 -0.025 0.000 1.062 64 S CA -0.068 58.123 58.200 -0.014 0.000 0.913 64 S CB 0.234 63.427 63.200 -0.012 0.000 0.837 64 S HN 0.093 nan 8.310 nan 0.000 0.487 65 D N 3.861 124.239 120.400 -0.037 0.000 2.472 65 D HA 0.165 4.805 4.640 0.000 0.000 0.248 65 D C -1.741 174.531 176.300 -0.047 0.000 1.174 65 D CA -1.078 52.893 54.000 -0.048 0.000 0.883 65 D CB 1.665 42.424 40.800 -0.070 0.000 1.149 65 D HN 0.200 nan 8.370 nan 0.000 0.488 66 P HA 0.019 nan 4.420 nan 0.000 0.239 66 P C 0.850 178.121 177.300 -0.047 0.000 1.188 66 P CA 0.525 63.602 63.100 -0.038 0.000 0.794 66 P CB 0.129 31.813 31.700 -0.028 0.000 0.937 67 T N -3.168 111.355 114.554 -0.052 0.000 3.194 67 T HA 0.211 4.561 4.350 0.000 0.000 0.251 67 T C 0.404 175.059 174.700 -0.074 0.000 1.132 67 T CA 0.059 62.127 62.100 -0.053 0.000 1.028 67 T CB -0.700 68.141 68.868 -0.046 0.000 0.976 67 T HN -0.046 nan 8.240 nan 0.000 0.535 68 L N 2.239 123.403 121.223 -0.098 0.000 2.341 68 L HA 0.545 4.885 4.340 0.000 0.000 0.278 68 L C -2.444 174.290 176.870 -0.228 0.000 1.005 68 L CA -2.634 52.115 54.840 -0.151 0.000 0.818 68 L CB 2.097 44.080 42.059 -0.126 0.000 1.259 68 L HN -0.027 nan 8.230 nan 0.000 0.418 69 P HA 0.370 nan 4.420 nan 0.000 0.282 69 P C -1.315 175.626 177.300 -0.598 0.000 1.249 69 P CA -0.647 62.168 63.100 -0.475 0.000 0.806 69 P CB 0.844 32.231 31.700 -0.521 0.000 0.984 70 R N 0.888 121.265 120.500 -0.205 0.000 2.393 70 R HA 0.514 4.854 4.340 0.000 0.000 0.315 70 R C 0.376 176.793 176.300 0.195 0.000 0.952 70 R CA -0.529 55.565 56.100 -0.011 0.000 0.842 70 R CB 1.471 31.780 30.300 0.015 0.000 1.163 70 R HN 0.591 nan 8.270 nan 0.000 0.450 71 S N -0.025 115.898 115.700 0.371 0.000 2.730 71 S HA 0.163 4.633 4.470 0.000 0.000 0.284 71 S C 0.348 175.053 174.600 0.175 0.000 1.153 71 S CA -0.784 57.637 58.200 0.368 0.000 0.995 71 S CB 1.331 64.824 63.200 0.488 0.000 1.058 71 S HN 0.679 nan 8.310 nan 0.000 0.552 72 D N -0.747 119.713 120.400 0.101 0.000 2.460 72 D HA 0.190 4.830 4.640 0.000 0.000 0.229 72 D C 0.610 176.903 176.300 -0.011 0.000 1.170 72 D CA -0.502 53.523 54.000 0.040 0.000 0.827 72 D CB 0.002 40.818 40.800 0.026 0.000 0.973 72 D HN 0.149 nan 8.370 nan 0.000 0.496 73 R N 0.657 121.143 120.500 -0.023 0.000 2.840 73 R HA 0.351 4.691 4.340 0.000 0.000 0.282 73 R C 0.277 176.512 176.300 -0.109 0.000 1.133 73 R CA 0.039 56.082 56.100 -0.095 0.000 1.208 73 R CB 0.260 30.476 30.300 -0.141 0.000 1.160 73 R HN 0.343 nan 8.270 nan 0.000 0.576 74 E N -0.057 120.009 120.200 -0.225 0.000 2.288 74 E HA 0.237 4.587 4.350 0.000 0.000 0.268 74 E C -0.769 175.442 176.600 -0.648 0.000 0.885 74 E CA -0.714 55.484 56.400 -0.337 0.000 0.767 74 E CB 2.057 31.500 29.700 -0.430 0.000 1.220 74 E HN 0.640 nan 8.360 nan 0.000 0.427 75 C N 1.628 120.553 119.300 -0.625 0.000 2.246 75 C HA 0.362 4.822 4.460 0.000 0.000 0.329 75 C C -1.328 173.479 174.990 -0.305 0.000 1.221 75 C CA -1.947 56.495 59.018 -0.960 0.000 1.697 75 C CB 0.070 27.531 27.740 -0.464 0.000 2.312 75 C HN 0.589 nan 8.230 nan 0.000 0.509 76 P HA -0.310 nan 4.420 nan 0.000 0.233 76 P C 1.341 178.678 177.300 0.061 0.000 1.146 76 P CA 3.008 66.098 63.100 -0.017 0.000 0.931 76 P CB 0.097 31.832 31.700 0.058 0.000 0.777 77 K N -2.370 118.018 120.400 -0.021 0.000 2.102 77 K HA 0.064 4.384 4.320 0.000 0.000 0.208 77 K C 2.268 178.870 176.600 0.003 0.000 1.027 77 K CA 0.907 57.150 56.287 -0.074 0.000 0.958 77 K CB -1.325 31.061 32.500 -0.190 0.000 0.819 77 K HN -0.013 nan 8.250 nan 0.000 0.453 78 c N 0.624 119.254 118.600 0.050 0.000 2.353 78 c HA -0.177 4.393 4.570 0.000 0.000 0.272 78 c C 0.838 175.010 174.090 0.137 0.000 1.165 78 c CA 1.999 58.372 56.329 0.075 0.000 1.786 78 c CB -1.342 41.230 42.510 0.104 0.000 2.071 78 c HN 0.845 nan 8.230 nan 0.000 0.451 79 H N -0.803 118.234 119.070 -0.056 0.000 3.642 79 H HA -0.151 4.405 4.556 0.000 0.000 0.185 79 H C 0.720 176.024 175.328 -0.041 0.000 0.992 79 H CA 0.861 56.870 56.048 -0.065 0.000 1.216 79 H CB -1.681 28.049 29.762 -0.052 0.000 1.055 79 H HN 0.650 nan 8.280 nan 0.000 0.351 80 S N 0.173 115.914 115.700 0.069 0.000 2.576 80 S HA 0.305 4.775 4.470 0.000 0.000 0.276 80 S C 1.087 175.701 174.600 0.023 0.000 1.339 80 S CA -0.427 57.801 58.200 0.047 0.000 1.039 80 S CB 1.544 64.784 63.200 0.067 0.000 0.902 80 S HN 0.420 nan 8.310 nan 0.000 0.516 81 R N 0.954 121.469 120.500 0.025 0.000 2.568 81 R HA 0.181 4.521 4.340 0.000 0.000 0.288 81 R C -0.395 175.949 176.300 0.074 0.000 1.077 81 R CA -0.080 56.037 56.100 0.029 0.000 1.102 81 R CB 0.073 30.377 30.300 0.008 0.000 1.278 81 R HN 0.661 nan 8.270 nan 0.000 0.560 82 E N 2.004 122.263 120.200 0.097 0.000 2.151 82 E HA 0.223 4.573 4.350 0.000 0.000 0.275 82 E C -0.288 176.421 176.600 0.182 0.000 0.936 82 E CA -0.310 56.160 56.400 0.117 0.000 0.777 82 E CB 1.589 31.344 29.700 0.092 0.000 1.108 82 E HN 0.342 nan 8.360 nan 0.000 0.401 83 N N 0.063 118.882 118.700 0.199 0.000 3.344 83 N HA 0.590 5.330 4.740 0.000 0.000 0.296 83 N C -1.348 174.284 175.510 0.204 0.000 1.571 83 N CA -0.796 52.414 53.050 0.267 0.000 0.844 83 N CB 2.204 40.917 38.487 0.377 0.000 1.718 83 N HN 0.210 nan 8.380 nan 0.000 0.589 84 V N 0.535 120.588 119.914 0.232 0.000 2.903 84 V HA 0.610 4.730 4.120 0.000 0.000 0.289 84 V C -2.005 174.203 176.094 0.190 0.000 1.355 84 V CA -0.742 61.615 62.300 0.094 0.000 0.953 84 V CB 1.266 33.119 31.823 0.050 0.000 1.102 84 V HN 0.772 nan 8.190 nan 0.000 0.435 85 F N 5.335 125.360 119.950 0.125 0.000 2.620 85 F HA 1.025 5.552 4.527 -0.000 0.000 0.320 85 F C -1.208 174.643 175.800 0.086 0.000 1.069 85 F CA -2.081 55.839 58.000 -0.134 0.000 0.953 85 F CB 1.947 40.563 39.000 -0.640 0.000 1.322 85 F HN 0.569 nan 8.300 nan 0.000 0.479 86 F N -0.915 119.118 119.950 0.138 0.000 2.911 86 F HA 0.379 4.906 4.527 -0.000 0.000 0.349 86 F C -1.135 174.717 175.800 0.087 0.000 1.222 86 F CA -1.232 56.819 58.000 0.084 0.000 1.164 86 F CB 0.666 39.661 39.000 -0.008 0.000 1.454 86 F HN 0.669 nan 8.300 nan 0.000 0.616 87 Q N 2.292 122.171 119.800 0.133 0.000 2.269 87 Q HA 0.060 4.400 4.340 0.000 0.000 0.300 87 Q C 0.657 176.747 176.000 0.151 0.000 1.070 87 Q CA 0.603 56.465 55.803 0.098 0.000 0.957 87 Q CB 0.945 29.722 28.738 0.065 0.000 1.131 87 Q HN 0.890 nan 8.270 nan 0.000 0.377 88 S N 2.766 118.562 115.700 0.161 0.000 4.273 88 S HA -0.194 4.276 4.470 0.000 0.000 0.512 88 S C 1.167 175.780 174.600 0.022 0.000 1.063 88 S CA 0.043 58.248 58.200 0.008 0.000 0.904 88 S CB 0.359 63.596 63.200 0.062 0.000 0.778 88 S HN 0.609 nan 8.310 nan 0.000 0.467 89 Q N 2.755 122.557 119.800 0.002 0.000 2.226 89 Q HA -0.115 4.225 4.340 0.000 0.000 0.204 89 Q C 1.170 177.152 176.000 -0.029 0.000 0.975 89 Q CA 1.029 56.827 55.803 -0.008 0.000 0.866 89 Q CB -0.144 28.560 28.738 -0.056 0.000 0.915 89 Q HN 0.917 nan 8.270 nan 0.000 0.440 90 Q N 1.866 121.640 119.800 -0.044 0.000 2.613 90 Q HA -0.005 4.335 4.340 0.000 0.000 0.228 90 Q C -0.656 175.340 176.000 -0.007 0.000 1.318 90 Q CA -0.035 55.751 55.803 -0.028 0.000 0.907 90 Q CB 0.044 28.765 28.738 -0.030 0.000 1.593 90 Q HN 0.067 nan 8.270 nan 0.000 0.559 91 R N 3.461 123.959 120.500 -0.004 0.000 2.878 91 R HA 0.121 4.461 4.340 0.000 0.000 0.239 91 R C 0.168 176.471 176.300 0.006 0.000 1.515 91 R CA 0.072 56.175 56.100 0.005 0.000 1.210 91 R CB 0.183 30.486 30.300 0.004 0.000 1.209 91 R HN 0.455 nan 8.270 nan 0.000 0.610 92 R N 1.037 121.543 120.500 0.010 0.000 2.603 92 R HA 0.174 4.514 4.340 0.000 0.000 0.231 92 R C 0.780 177.087 176.300 0.012 0.000 1.263 92 R CA -0.419 55.688 56.100 0.011 0.000 1.102 92 R CB 0.757 31.066 30.300 0.014 0.000 1.527 92 R HN 0.187 nan 8.270 nan 0.000 0.554 93 K N -0.478 119.929 120.400 0.012 0.000 2.242 93 K HA 0.005 4.325 4.320 0.000 0.000 0.200 93 K C 0.436 177.042 176.600 0.011 0.000 1.050 93 K CA 1.142 57.435 56.287 0.011 0.000 0.981 93 K CB 0.395 32.900 32.500 0.009 0.000 0.795 93 K HN 0.536 nan 8.250 nan 0.000 0.477 94 D N -0.145 120.262 120.400 0.012 0.000 2.433 94 D HA -0.036 4.604 4.640 0.000 0.000 0.211 94 D C 0.155 176.463 176.300 0.015 0.000 1.114 94 D CA -0.058 53.949 54.000 0.011 0.000 0.837 94 D CB -0.513 40.292 40.800 0.009 0.000 0.984 94 D HN -0.060 nan 8.370 nan 0.000 0.505 95 T N 0.415 114.980 114.554 0.019 0.000 2.939 95 T HA 0.223 4.573 4.350 0.000 0.000 0.319 95 T C 0.862 175.578 174.700 0.028 0.000 1.082 95 T CA -0.343 61.774 62.100 0.028 0.000 1.133 95 T CB 0.668 69.556 68.868 0.033 0.000 1.019 95 T HN 0.216 nan 8.240 nan 0.000 0.548 96 S N 1.951 117.672 115.700 0.035 0.000 2.624 96 S HA 0.311 4.781 4.470 0.000 0.000 0.263 96 S C 0.692 175.307 174.600 0.025 0.000 1.287 96 S CA -1.033 57.180 58.200 0.022 0.000 0.990 96 S CB 0.363 63.571 63.200 0.012 0.000 0.950 96 S HN 0.717 nan 8.310 nan 0.000 0.561 97 M N 1.373 120.972 119.600 -0.001 0.000 2.626 97 M HA 0.175 4.655 4.480 0.000 0.000 0.262 97 M C -0.747 175.521 176.300 -0.054 0.000 1.256 97 M CA -0.255 55.037 55.300 -0.013 0.000 0.981 97 M CB -0.146 32.442 32.600 -0.020 0.000 1.492 97 M HN 0.443 nan 8.290 nan 0.000 0.474 98 V N 0.895 120.771 119.914 -0.064 0.000 2.881 98 V HA 0.206 4.326 4.120 0.000 0.000 0.303 98 V C 0.386 176.314 176.094 -0.277 0.000 1.070 98 V CA -0.531 61.660 62.300 -0.182 0.000 1.074 98 V CB 0.868 32.544 31.823 -0.245 0.000 1.012 98 V HN 0.300 nan 8.190 nan 0.000 0.482 99 L N 2.702 123.649 121.223 -0.460 0.000 2.357 99 L HA 0.537 4.877 4.340 0.000 0.000 0.273 99 L C -0.884 175.371 176.870 -1.025 0.000 1.080 99 L CA -0.059 54.351 54.840 -0.716 0.000 0.803 99 L CB 1.020 42.499 42.059 -0.967 0.000 1.174 99 L HN 0.480 nan 8.230 nan 0.000 0.443 100 F N 1.837 121.125 119.950 -1.103 0.000 2.499 100 F HA 0.454 4.981 4.527 -0.000 0.000 0.333 100 F C -0.511 174.547 175.800 -1.237 0.000 1.138 100 F CA -0.346 57.029 58.000 -1.043 0.000 0.945 100 F CB 1.234 39.544 39.000 -1.149 0.000 1.181 100 F HN 0.099 nan 8.300 nan 0.000 0.435 101 F N 2.919 122.485 119.950 -0.641 0.000 2.436 101 F HA 0.630 5.157 4.527 0.000 0.000 0.340 101 F C -0.212 175.310 175.800 -0.463 0.000 1.113 101 F CA -1.263 56.302 58.000 -0.725 0.000 1.022 101 F CB 1.413 39.399 39.000 -1.689 0.000 1.128 101 F HN -0.017 nan 8.300 nan 0.000 0.466 102 V N 3.079 123.059 119.914 0.110 0.000 2.394 102 V HA 0.191 4.311 4.120 0.000 0.000 0.282 102 V C 0.105 176.354 176.094 0.259 0.000 1.031 102 V CA -1.018 61.403 62.300 0.202 0.000 0.881 102 V CB 1.395 33.362 31.823 0.240 0.000 0.982 102 V HN 1.008 nan 8.190 nan 0.000 0.451 103 C N 5.751 125.245 119.300 0.324 0.000 2.657 103 C HA 0.217 4.677 4.460 0.000 0.000 0.404 103 C C 1.726 176.842 174.990 0.210 0.000 1.291 103 C CA -0.355 58.858 59.018 0.323 0.000 2.218 103 C CB -0.080 27.850 27.740 0.318 0.000 2.687 103 C HN 0.890 nan 8.230 nan 0.000 0.634 104 L N 3.855 125.181 121.223 0.171 0.000 2.509 104 L HA 0.080 4.420 4.340 0.000 0.000 0.222 104 L C 2.107 179.038 176.870 0.103 0.000 1.123 104 L CA 1.110 56.022 54.840 0.120 0.000 0.856 104 L CB -0.353 41.764 42.059 0.097 0.000 0.985 104 L HN 0.865 nan 8.230 nan 0.000 0.456 105 S N -1.171 114.597 115.700 0.114 0.000 2.514 105 S HA -0.024 4.446 4.470 0.000 0.000 0.223 105 S C 1.464 176.121 174.600 0.096 0.000 1.046 105 S CA 0.331 58.586 58.200 0.091 0.000 0.914 105 S CB 0.236 63.485 63.200 0.082 0.000 0.807 105 S HN 0.612 nan 8.310 nan 0.000 0.497 106 c N 0.276 118.955 118.600 0.132 0.000 3.491 106 c HA 0.569 5.139 4.570 0.000 0.000 0.298 106 c C 1.048 175.238 174.090 0.166 0.000 1.424 106 c CA -0.637 55.773 56.329 0.135 0.000 1.772 106 c CB -0.837 41.757 42.510 0.140 0.000 2.447 106 c HN 0.281 nan 8.230 nan 0.000 0.670 107 S N 1.230 117.032 115.700 0.170 0.000 3.477 107 S HA -0.256 4.214 4.470 0.000 0.000 0.357 107 S C 0.070 174.808 174.600 0.231 0.000 1.083 107 S CA 1.224 59.527 58.200 0.172 0.000 1.042 107 S CB -1.787 61.486 63.200 0.121 0.000 0.911 107 S HN 1.016 nan 8.310 nan 0.000 0.490 108 H N 0.293 119.476 119.070 0.188 0.000 2.580 108 H HA 0.555 5.111 4.556 0.000 0.000 0.322 108 H C -0.267 175.259 175.328 0.330 0.000 1.082 108 H CA -0.484 55.691 56.048 0.212 0.000 1.383 108 H CB 0.285 30.148 29.762 0.168 0.000 1.450 108 H HN 0.213 nan 8.280 nan 0.000 0.505 109 I N 8.166 128.726 120.570 -0.016 0.000 2.291 109 I HA 0.180 4.350 4.170 0.000 0.000 0.290 109 I C -0.385 175.714 176.117 -0.030 0.000 1.050 109 I CA -0.284 61.027 61.300 0.018 0.000 1.245 109 I CB -0.399 37.703 38.000 0.168 0.000 1.405 109 I HN 0.487 nan 8.210 nan 0.000 0.478 110 F N 2.569 122.398 119.950 -0.202 0.000 2.585 110 F HA 0.951 5.478 4.527 0.000 0.000 0.350 110 F C 0.043 175.881 175.800 0.064 0.000 1.074 110 F CA -0.687 57.269 58.000 -0.074 0.000 1.032 110 F CB 1.078 40.014 39.000 -0.107 0.000 1.330 110 F HN 0.194 nan 8.300 nan 0.000 0.495 111 T N -0.690 113.968 114.554 0.173 0.000 2.883 111 T HA 0.303 4.653 4.350 0.000 0.000 0.296 111 T C 0.111 174.883 174.700 0.119 0.000 1.117 111 T CA -0.232 61.826 62.100 -0.071 0.000 1.006 111 T CB 1.586 70.280 68.868 -0.290 0.000 1.191 111 T HN 0.751 nan 8.240 nan 0.000 0.508 112 S N -0.779 114.930 115.700 0.016 0.000 2.540 112 S HA 0.142 4.612 4.470 0.000 0.000 0.218 112 S C 0.234 174.808 174.600 -0.042 0.000 0.977 112 S CA -0.289 57.951 58.200 0.066 0.000 0.918 112 S CB -0.061 63.166 63.200 0.045 0.000 0.806 112 S HN 0.631 nan 8.310 nan 0.000 0.496 113 D N 2.308 122.650 120.400 -0.096 0.000 2.358 113 D HA 0.154 4.794 4.640 0.000 0.000 0.258 113 D C 0.682 176.954 176.300 -0.046 0.000 1.223 113 D CA 0.264 54.210 54.000 -0.091 0.000 0.886 113 D CB 0.975 41.699 40.800 -0.127 0.000 1.120 113 D HN 0.368 nan 8.370 nan 0.000 0.482 114 Q N 2.161 121.939 119.800 -0.038 0.000 2.398 114 Q HA 0.044 4.384 4.340 0.000 0.000 0.204 114 Q C 0.381 176.368 176.000 -0.020 0.000 0.932 114 Q CA 0.554 56.343 55.803 -0.024 0.000 0.916 114 Q CB 0.692 29.416 28.738 -0.022 0.000 1.024 114 Q HN 0.330 nan 8.270 nan 0.000 0.504 115 K N 0.135 120.520 120.400 -0.025 0.000 2.400 115 K HA 0.272 4.592 4.320 0.000 0.000 0.249 115 K C -0.374 176.215 176.600 -0.019 0.000 1.069 115 K CA -0.898 55.377 56.287 -0.019 0.000 0.965 115 K CB 0.813 33.302 32.500 -0.018 0.000 1.365 115 K HN -0.105 nan 8.250 nan 0.000 0.539 116 N N 0.579 119.273 118.700 -0.011 0.000 6.190 116 N HA -0.175 4.565 4.740 0.000 0.000 0.396 116 N C -1.462 174.049 175.510 0.002 0.000 1.008 116 N CA 0.807 53.854 53.050 -0.005 0.000 2.116 116 N CB -0.336 38.146 38.487 -0.009 0.000 0.691 116 N HN 0.421 nan 8.380 nan 0.000 0.575 117 K N 1.135 121.541 120.400 0.011 0.000 2.324 117 K HA 0.506 4.826 4.320 0.000 0.000 0.253 117 K C -0.630 175.990 176.600 0.032 0.000 0.932 117 K CA -0.773 55.526 56.287 0.020 0.000 0.799 117 K CB 2.112 34.624 32.500 0.020 0.000 1.154 117 K HN 0.303 nan 8.250 nan 0.000 0.425 118 R N 1.401 121.926 120.500 0.042 0.000 2.513 118 R HA 0.334 4.674 4.340 0.000 0.000 0.301 118 R C -0.029 176.318 176.300 0.078 0.000 0.968 118 R CA -0.460 55.678 56.100 0.063 0.000 0.872 118 R CB 1.948 32.283 30.300 0.059 0.000 1.177 118 R HN 0.694 nan 8.270 nan 0.000 0.444 119 T N 0.448 115.054 114.554 0.087 0.000 3.174 119 T HA 0.188 4.538 4.350 0.000 0.000 0.252 119 T C -0.321 174.446 174.700 0.112 0.000 0.984 119 T CA -0.029 62.126 62.100 0.091 0.000 1.113 119 T CB 0.618 69.528 68.868 0.069 0.000 1.088 119 T HN 0.572 nan 8.240 nan 0.000 0.442 120 Q N 0.000 119.866 119.800 0.110 0.000 2.315 120 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 120 Q CA 0.000 55.876 55.803 0.122 0.000 1.022 120 Q CB 0.000 28.834 28.738 0.159 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481