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 3hou_1_U 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 0.000 174.746 174.700 0.076 0.000 1.109 2 T CA 0.000 62.138 62.100 0.064 0.000 1.349 2 T CB 0.000 68.903 68.868 0.059 0.000 0.612 3 T N 3.903 118.500 114.554 0.073 0.000 2.466 3 T HA 0.167 4.517 4.350 0.000 0.000 0.234 3 T C 0.121 174.857 174.700 0.059 0.000 1.069 3 T CA 0.795 62.935 62.100 0.067 0.000 1.271 3 T CB -0.893 67.986 68.868 0.018 0.000 1.048 3 T HN 0.490 nan 8.240 nan 0.000 0.487 4 F N 3.167 122.981 119.950 -0.227 0.000 2.461 4 F HA 0.845 5.372 4.527 0.000 0.000 0.337 4 F C 0.380 175.892 175.800 -0.481 0.000 1.079 4 F CA -1.692 56.084 58.000 -0.373 0.000 1.032 4 F CB 1.354 40.061 39.000 -0.489 0.000 1.327 4 F HN 0.457 nan 8.300 nan 0.000 0.491 5 R N 0.002 119.997 120.500 -0.841 0.000 2.846 5 R HA 0.663 5.003 4.340 0.000 0.000 0.263 5 R C -2.094 173.539 176.300 -1.113 0.000 1.080 5 R CA -0.889 54.578 56.100 -1.056 0.000 0.961 5 R CB 1.422 31.466 30.300 -0.426 0.000 1.231 5 R HN 0.647 nan 8.270 nan 0.000 0.465 6 F N -0.162 119.603 119.950 -0.307 0.000 2.594 6 F HA 0.584 5.111 4.527 0.000 0.000 0.335 6 F C 0.729 176.345 175.800 -0.306 0.000 1.058 6 F CA -1.054 56.798 58.000 -0.246 0.000 0.981 6 F CB 0.937 39.806 39.000 -0.219 0.000 1.289 6 F HN 0.715 nan 8.300 nan 0.000 0.490 7 C N 0.877 120.060 119.300 -0.194 0.000 2.500 7 C HA 0.629 5.089 4.460 0.000 0.000 0.367 7 C C 1.027 175.832 174.990 -0.308 0.000 1.283 7 C CA -0.920 57.682 59.018 -0.693 0.000 2.456 7 C CB 0.622 27.925 27.740 -0.729 0.000 2.457 7 C HN 0.959 nan 8.230 nan 0.000 0.632 8 R N 1.453 121.827 120.500 -0.211 0.000 1.523 8 R HA 0.292 4.632 4.340 0.000 0.000 0.081 8 R C 1.028 177.373 176.300 0.075 0.000 0.519 8 R CA 0.372 56.509 56.100 0.063 0.000 2.012 8 R CB -0.441 29.991 30.300 0.220 0.000 0.617 8 R HN 0.852 nan 8.270 nan 0.000 0.747 9 D N -0.355 120.120 120.400 0.125 0.000 4.401 9 D HA -0.291 4.349 4.640 0.000 0.000 0.275 9 D C 0.767 177.099 176.300 0.052 0.000 0.559 9 D CA 2.156 56.218 54.000 0.103 0.000 1.014 9 D CB -1.140 39.759 40.800 0.165 0.000 0.502 9 D HN 0.724 nan 8.370 nan 0.000 0.351 10 C N 0.351 119.680 119.300 0.048 0.000 2.339 10 C HA 0.476 4.936 4.460 0.000 0.000 0.361 10 C C 0.591 175.576 174.990 -0.008 0.000 1.378 10 C CA -0.870 58.161 59.018 0.020 0.000 1.763 10 C CB -1.394 26.368 27.740 0.036 0.000 2.632 10 C HN 0.473 nan 8.230 nan 0.000 0.576 11 N N 2.978 121.656 118.700 -0.035 0.000 3.096 11 N HA -0.214 4.526 4.740 0.000 0.000 0.305 11 N C -0.072 175.367 175.510 -0.119 0.000 1.112 11 N CA 1.010 54.006 53.050 -0.090 0.000 0.852 11 N CB -0.777 37.612 38.487 -0.163 0.000 0.946 11 N HN 0.865 nan 8.380 nan 0.000 0.628 12 N N 0.160 118.861 118.700 0.002 0.000 3.255 12 N HA 0.431 5.171 4.740 0.000 0.000 0.359 12 N C -0.313 175.363 175.510 0.276 0.000 1.463 12 N CA -0.861 52.230 53.050 0.067 0.000 0.695 12 N CB 0.786 39.338 38.487 0.108 0.000 1.581 12 N HN 0.232 nan 8.380 nan 0.000 0.622 13 M N 1.502 121.264 119.600 0.269 0.000 2.528 13 M HA 0.450 4.930 4.480 0.000 0.000 0.318 13 M C -1.679 174.655 176.300 0.056 0.000 1.195 13 M CA -0.555 54.893 55.300 0.247 0.000 1.000 13 M CB 1.054 33.700 32.600 0.077 0.000 1.615 13 M HN 0.346 nan 8.290 nan 0.000 0.469 14 L N 3.940 125.130 121.223 -0.055 0.000 2.305 14 L HA 0.381 4.721 4.340 0.000 0.000 0.284 14 L C -1.638 175.180 176.870 -0.088 0.000 1.013 14 L CA -0.772 54.077 54.840 0.015 0.000 0.819 14 L CB 1.094 43.160 42.059 0.011 0.000 1.227 14 L HN 0.603 nan 8.230 nan 0.000 0.417 15 Y N 4.091 124.432 120.300 0.068 0.000 2.385 15 Y HA 0.326 4.876 4.550 0.000 0.000 0.341 15 Y C -1.954 174.058 175.900 0.187 0.000 0.965 15 Y CA -3.603 54.541 58.100 0.073 0.000 1.180 15 Y CB 0.031 38.521 38.460 0.050 0.000 1.139 15 Y HN 0.381 nan 8.280 nan 0.000 0.502 16 P HA -0.005 nan 4.420 nan 0.000 0.263 16 P C -0.116 177.318 177.300 0.223 0.000 1.175 16 P CA 0.335 63.701 63.100 0.443 0.000 0.761 16 P CB 1.046 33.026 31.700 0.465 0.000 0.794 17 R N 1.458 122.040 120.500 0.137 0.000 2.905 17 R HA 0.509 4.849 4.340 0.000 0.000 0.260 17 R C -0.203 176.111 176.300 0.023 0.000 1.086 17 R CA -0.858 55.287 56.100 0.076 0.000 0.978 17 R CB 1.603 31.947 30.300 0.074 0.000 1.215 17 R HN 0.544 nan 8.270 nan 0.000 0.480 18 E N 0.893 121.102 120.200 0.015 0.000 2.248 18 E HA 0.110 4.460 4.350 0.000 0.000 0.267 18 E C -1.210 175.386 176.600 -0.006 0.000 0.877 18 E CA -0.475 55.922 56.400 -0.005 0.000 0.759 18 E CB 1.680 31.380 29.700 0.001 0.000 1.182 18 E HN 0.326 nan 8.360 nan 0.000 0.418 19 D N 4.553 124.943 120.400 -0.018 0.000 2.435 19 D HA 0.052 4.692 4.640 0.000 0.000 0.230 19 D C 0.699 176.993 176.300 -0.010 0.000 1.215 19 D CA 0.218 54.210 54.000 -0.013 0.000 0.947 19 D CB 0.660 41.447 40.800 -0.021 0.000 1.048 19 D HN 0.430 nan 8.370 nan 0.000 0.512 20 K N 2.399 122.796 120.400 -0.004 0.000 1.991 20 K HA -0.195 4.125 4.320 0.000 0.000 0.212 20 K C 1.706 178.304 176.600 -0.004 0.000 1.049 20 K CA 1.017 57.302 56.287 -0.003 0.000 0.932 20 K CB 0.072 32.573 32.500 0.000 0.000 0.717 20 K HN 0.479 nan 8.250 nan 0.000 0.441 21 E N 0.924 121.121 120.200 -0.004 0.000 2.033 21 E HA -0.220 4.130 4.350 0.000 0.000 0.199 21 E C 1.550 178.146 176.600 -0.006 0.000 1.011 21 E CA 1.406 57.804 56.400 -0.004 0.000 0.815 21 E CB 0.033 29.731 29.700 -0.004 0.000 0.755 21 E HN 0.275 nan 8.360 nan 0.000 0.451 22 N N 0.794 119.489 118.700 -0.008 0.000 2.412 22 N HA -0.046 4.694 4.740 0.000 0.000 0.184 22 N C -0.478 175.024 175.510 -0.012 0.000 1.101 22 N CA 0.322 53.366 53.050 -0.010 0.000 0.881 22 N CB 0.014 38.494 38.487 -0.012 0.000 0.969 22 N HN 0.147 nan 8.380 nan 0.000 0.459 23 N N 1.031 119.723 118.700 -0.013 0.000 2.621 23 N HA -0.171 4.569 4.740 0.000 0.000 0.269 23 N C -0.932 174.565 175.510 -0.022 0.000 1.154 23 N CA 0.577 53.619 53.050 -0.014 0.000 0.696 23 N CB -0.791 37.690 38.487 -0.010 0.000 0.878 23 N HN 0.529 nan 8.380 nan 0.000 0.550 24 R N -1.367 119.114 120.500 -0.031 0.000 2.664 24 R HA 0.587 4.927 4.340 0.000 0.000 0.266 24 R C -1.539 174.717 176.300 -0.074 0.000 1.046 24 R CA -1.150 54.921 56.100 -0.049 0.000 0.885 24 R CB 0.884 31.156 30.300 -0.047 0.000 1.254 24 R HN 0.040 nan 8.270 nan 0.000 0.465 25 L N 2.300 123.453 121.223 -0.117 0.000 2.319 25 L HA 0.448 4.788 4.340 0.000 0.000 0.280 25 L C -1.099 175.597 176.870 -0.289 0.000 1.099 25 L CA -0.135 54.587 54.840 -0.196 0.000 0.828 25 L CB 0.795 42.706 42.059 -0.248 0.000 1.150 25 L HN 0.597 nan 8.230 nan 0.000 0.442 26 L N 6.127 127.201 121.223 -0.248 0.000 2.381 26 L HA 0.451 4.791 4.340 0.000 0.000 0.274 26 L C -0.950 175.855 176.870 -0.108 0.000 0.988 26 L CA -0.425 54.298 54.840 -0.194 0.000 0.824 26 L CB 1.580 43.612 42.059 -0.045 0.000 1.263 26 L HN 0.486 nan 8.230 nan 0.000 0.410 27 F N 2.197 122.207 119.950 0.101 0.000 2.411 27 F HA 0.362 4.889 4.527 0.000 0.000 0.350 27 F C 0.607 176.505 175.800 0.163 0.000 1.114 27 F CA -0.578 57.491 58.000 0.116 0.000 1.135 27 F CB 1.410 40.466 39.000 0.093 0.000 1.120 27 F HN 0.511 nan 8.300 nan 0.000 0.495 28 E N 1.903 122.328 120.200 0.375 0.000 2.392 28 E HA 0.542 4.892 4.350 0.000 0.000 0.269 28 E C -1.645 175.141 176.600 0.309 0.000 0.924 28 E CA -1.168 55.419 56.400 0.312 0.000 0.784 28 E CB 1.909 31.743 29.700 0.223 0.000 1.292 28 E HN 0.571 nan 8.360 nan 0.000 0.447 29 C N 0.935 120.391 119.300 0.261 0.000 2.370 29 C HA 0.514 4.974 4.460 0.000 0.000 0.354 29 C C 0.564 175.639 174.990 0.143 0.000 1.218 29 C CA -0.491 58.666 59.018 0.232 0.000 2.154 29 C CB 0.111 27.956 27.740 0.176 0.000 2.391 29 C HN 0.888 nan 8.230 nan 0.000 0.540 30 R N 2.526 123.076 120.500 0.083 0.000 2.546 30 R HA 0.155 4.495 4.340 0.000 0.000 0.320 30 R C 0.910 177.206 176.300 -0.006 0.000 1.021 30 R CA 0.084 56.145 56.100 -0.064 0.000 1.088 30 R CB 0.378 30.462 30.300 -0.360 0.000 1.278 30 R HN 0.820 nan 8.270 nan 0.000 0.557 31 T N -0.713 113.876 114.554 0.058 0.000 3.056 31 T HA 0.044 4.394 4.350 0.000 0.000 0.243 31 T C 1.214 175.947 174.700 0.056 0.000 0.995 31 T CA 0.327 62.460 62.100 0.054 0.000 1.091 31 T CB 0.175 69.085 68.868 0.071 0.000 0.990 31 T HN 0.418 nan 8.240 nan 0.000 0.464 32 C N 0.091 119.440 119.300 0.081 0.000 3.363 32 C HA 0.791 5.251 4.460 0.000 0.000 0.364 32 C C 1.404 176.454 174.990 0.100 0.000 2.827 32 C CA -0.518 58.552 59.018 0.088 0.000 1.656 32 C CB 0.867 28.674 27.740 0.111 0.000 3.126 32 C HN 0.167 nan 8.230 nan 0.000 0.506 33 S N -1.158 114.610 115.700 0.113 0.000 2.578 33 S HA 0.211 4.681 4.470 0.000 0.000 0.231 33 S C -0.078 174.610 174.600 0.147 0.000 0.994 33 S CA -0.286 57.975 58.200 0.103 0.000 0.956 33 S CB -0.618 62.617 63.200 0.058 0.000 0.870 33 S HN 0.663 nan 8.310 nan 0.000 0.494 34 Y N 2.149 122.484 120.300 0.058 0.000 2.757 34 Y HA 0.169 4.719 4.550 0.000 0.000 0.344 34 Y C -0.309 175.639 175.900 0.079 0.000 1.263 34 Y CA 0.661 58.801 58.100 0.068 0.000 1.493 34 Y CB 0.398 38.907 38.460 0.081 0.000 1.342 34 Y HN -0.035 nan 8.280 nan 0.000 0.627 35 V N 5.099 125.139 119.914 0.209 0.000 2.882 35 V HA 0.248 4.368 4.120 0.000 0.000 0.295 35 V C -1.379 174.808 176.094 0.154 0.000 1.273 35 V CA -0.864 61.595 62.300 0.265 0.000 0.949 35 V CB 1.939 33.819 31.823 0.095 0.000 1.071 35 V HN 0.780 nan 8.190 nan 0.000 0.432 36 E N 2.940 123.333 120.200 0.323 0.000 2.331 36 E HA 0.601 4.951 4.350 0.000 0.000 0.275 36 E C -0.719 175.956 176.600 0.124 0.000 0.895 36 E CA -1.010 55.529 56.400 0.231 0.000 0.753 36 E CB 2.430 32.382 29.700 0.420 0.000 1.216 36 E HN 0.764 nan 8.360 nan 0.000 0.434 37 E N 1.782 122.007 120.200 0.041 0.000 2.437 37 E HA 0.288 4.638 4.350 0.000 0.000 0.263 37 E C -0.218 176.325 176.600 -0.094 0.000 1.030 37 E CA -0.480 55.893 56.400 -0.046 0.000 0.934 37 E CB 0.525 30.208 29.700 -0.028 0.000 0.943 37 E HN 0.587 nan 8.360 nan 0.000 0.444 38 A N 2.486 125.131 122.820 -0.290 0.000 2.445 38 A HA 0.321 4.641 4.320 0.000 0.000 0.242 38 A C 1.170 178.714 177.584 -0.068 0.000 1.075 38 A CA 0.155 51.934 52.037 -0.429 0.000 0.777 38 A CB 0.522 19.146 19.000 -0.627 0.000 1.013 38 A HN 0.820 nan 8.150 nan 0.000 0.493 39 G N -0.134 108.733 108.800 0.112 0.000 2.539 39 G HA2 0.338 4.298 3.960 0.000 0.000 0.215 39 G HA3 0.338 4.298 3.960 0.000 0.000 0.215 39 G C 0.612 175.564 174.900 0.086 0.000 1.141 39 G CA 1.089 46.256 45.100 0.112 0.000 0.806 39 G HN 1.071 nan 8.290 nan 0.000 0.533 40 S N -0.934 114.830 115.700 0.106 0.000 2.570 40 S HA 0.543 5.013 4.470 0.000 0.000 0.270 40 S C -2.204 172.439 174.600 0.071 0.000 1.149 40 S CA -0.813 57.435 58.200 0.081 0.000 0.837 40 S CB 2.061 65.319 63.200 0.097 0.000 1.124 40 S HN -0.078 nan 8.310 nan 0.000 0.465 41 P HA 0.149 nan 4.420 nan 0.000 0.241 41 P C 0.312 177.654 177.300 0.071 0.000 1.191 41 P CA 0.089 63.212 63.100 0.038 0.000 0.771 41 P CB -0.094 31.618 31.700 0.021 0.000 0.929 42 L N 1.206 122.482 121.223 0.089 0.000 2.462 42 L HA 0.073 4.413 4.340 0.000 0.000 0.283 42 L C 1.210 178.164 176.870 0.141 0.000 1.166 42 L CA 0.180 55.075 54.840 0.092 0.000 0.964 42 L CB -0.087 42.015 42.059 0.071 0.000 1.294 42 L HN -0.312 nan 8.230 nan 0.000 0.449 43 V N 5.178 125.184 119.914 0.154 0.000 2.591 43 V HA -0.049 4.071 4.120 0.000 0.000 0.249 43 V C 0.068 176.273 176.094 0.185 0.000 1.053 43 V CA 0.874 63.290 62.300 0.193 0.000 1.068 43 V CB -0.718 31.223 31.823 0.196 0.000 0.689 43 V HN 0.750 nan 8.190 nan 0.000 0.462 44 Y N 0.588 120.892 120.300 0.007 0.000 2.519 44 Y HA 0.695 5.245 4.550 0.000 0.000 0.336 44 Y C -0.843 175.056 175.900 -0.001 0.000 1.089 44 Y CA -2.428 55.657 58.100 -0.025 0.000 1.025 44 Y CB 1.413 39.853 38.460 -0.033 0.000 1.318 44 Y HN 0.131 nan 8.280 nan 0.000 0.452 45 R N 4.097 124.609 120.500 0.020 0.000 2.538 45 R HA 0.351 4.691 4.340 0.000 0.000 0.292 45 R C -0.652 175.561 176.300 -0.145 0.000 1.008 45 R CA -0.334 55.643 56.100 -0.205 0.000 0.896 45 R CB 0.832 31.121 30.300 -0.018 0.000 1.187 45 R HN 0.908 nan 8.270 nan 0.000 0.440 46 H N 3.038 121.913 119.070 -0.324 0.000 2.316 46 H HA 0.158 4.714 4.556 0.000 0.000 0.314 46 H C -0.638 174.677 175.328 -0.020 0.000 1.057 46 H CA 1.716 57.707 56.048 -0.095 0.000 1.402 46 H CB 0.434 30.109 29.762 -0.146 0.000 1.443 46 H HN 0.801 nan 8.280 nan 0.000 0.559 47 E N 0.125 120.438 120.200 0.190 0.000 2.807 47 E HA -0.156 4.194 4.350 0.000 0.000 0.169 47 E C 0.451 177.143 176.600 0.153 0.000 1.548 47 E CA 0.240 56.710 56.400 0.116 0.000 0.697 47 E CB -1.024 28.724 29.700 0.080 0.000 1.106 47 E HN 0.451 nan 8.360 nan 0.000 0.382 48 L N 2.780 124.038 121.223 0.059 0.000 2.007 48 L HA 0.011 4.351 4.340 0.000 0.000 0.205 48 L C 1.567 178.454 176.870 0.028 0.000 1.073 48 L CA 1.250 56.101 54.840 0.019 0.000 0.744 48 L CB -0.109 41.890 42.059 -0.100 0.000 0.898 48 L HN 0.492 nan 8.230 nan 0.000 0.435 49 I N 0.497 121.074 120.570 0.011 0.000 2.206 49 I HA 0.055 4.225 4.170 0.000 0.000 0.292 49 I C 0.308 176.442 176.117 0.027 0.000 1.156 49 I CA -0.376 60.934 61.300 0.016 0.000 1.356 49 I CB -0.106 37.899 38.000 0.008 0.000 1.494 49 I HN 0.124 nan 8.210 nan 0.000 0.601 50 T N 3.091 117.666 114.554 0.036 0.000 2.667 50 T HA 0.092 4.442 4.350 0.000 0.000 0.305 50 T C 0.865 175.589 174.700 0.040 0.000 1.022 50 T CA 0.101 62.225 62.100 0.039 0.000 0.995 50 T CB 0.764 69.655 68.868 0.039 0.000 1.026 50 T HN 0.532 nan 8.240 nan 0.000 0.527 51 N N -1.127 117.600 118.700 0.045 0.000 1.952 51 N HA 0.156 4.896 4.740 0.000 0.000 0.231 51 N C -0.075 175.471 175.510 0.059 0.000 1.378 51 N CA -0.199 52.887 53.050 0.060 0.000 0.828 51 N CB 0.232 38.761 38.487 0.070 0.000 1.097 51 N HN 0.693 nan 8.380 nan 0.000 0.476 52 I N -0.817 119.780 120.570 0.044 0.000 2.483 52 I HA 0.530 4.700 4.170 0.000 0.000 0.291 52 I C 0.880 177.006 176.117 0.014 0.000 1.112 52 I CA 0.501 61.824 61.300 0.037 0.000 1.350 52 I CB -0.089 37.932 38.000 0.035 0.000 1.419 52 I HN 0.198 nan 8.210 nan 0.000 0.523 53 G N 3.976 112.779 108.800 0.006 0.000 3.033 53 G HA2 -0.193 3.767 3.960 0.000 0.000 0.208 53 G HA3 -0.193 3.767 3.960 0.000 0.000 0.208 53 G C 0.658 175.506 174.900 -0.088 0.000 1.006 53 G CA 0.030 45.106 45.100 -0.041 0.000 0.808 53 G HN 0.615 nan 8.290 nan 0.000 0.499 54 E N 0.452 120.629 120.200 -0.037 0.000 2.324 54 E HA -0.174 4.176 4.350 0.000 0.000 0.205 54 E C 1.514 177.959 176.600 -0.259 0.000 1.031 54 E CA 1.703 58.054 56.400 -0.081 0.000 0.836 54 E CB -0.107 29.731 29.700 0.229 0.000 0.742 54 E HN 0.650 nan 8.360 nan 0.000 0.491 55 T N -2.823 111.683 114.554 -0.080 0.000 3.541 55 T HA 0.497 4.847 4.350 0.000 0.000 0.309 55 T C 0.063 174.744 174.700 -0.031 0.000 0.973 55 T CA -0.073 62.006 62.100 -0.034 0.000 0.993 55 T CB 0.585 69.636 68.868 0.305 0.000 1.206 55 T HN 0.189 nan 8.240 nan 0.000 0.489 56 A N 1.111 123.868 122.820 -0.105 0.000 2.639 56 A HA 0.475 4.795 4.320 0.000 0.000 0.229 56 A C 1.395 178.952 177.584 -0.044 0.000 1.062 56 A CA 0.626 52.623 52.037 -0.065 0.000 0.761 56 A CB -1.038 17.905 19.000 -0.095 0.000 0.988 56 A HN 1.805 nan 8.150 nan 0.000 0.510 57 G N -0.642 108.155 108.800 -0.005 0.000 2.527 57 G HA2 0.129 4.089 3.960 0.000 0.000 0.183 57 G HA3 0.129 4.089 3.960 0.000 0.000 0.183 57 G C -0.135 174.806 174.900 0.069 0.000 0.167 57 G CA 0.167 45.278 45.100 0.019 0.000 1.085 57 G HN 1.869 nan 8.290 nan 0.000 0.502 58 V N 4.502 124.470 119.914 0.089 0.000 2.793 58 V HA 0.154 4.274 4.120 0.000 0.000 0.361 58 V C 0.957 177.099 176.094 0.081 0.000 1.298 58 V CA -0.042 62.332 62.300 0.123 0.000 1.343 58 V CB 0.316 32.238 31.823 0.164 0.000 1.410 58 V HN 1.057 nan 8.190 nan 0.000 0.656 59 V N -0.425 119.525 119.914 0.059 0.000 3.239 59 V HA -0.096 4.024 4.120 0.000 0.000 0.297 59 V C 1.618 177.738 176.094 0.044 0.000 1.206 59 V CA 0.281 62.608 62.300 0.044 0.000 1.325 59 V CB 0.236 32.078 31.823 0.032 0.000 0.981 59 V HN 0.668 nan 8.190 nan 0.000 0.513 60 Q N 0.562 120.385 119.800 0.038 0.000 2.547 60 Q HA -0.046 4.294 4.340 0.000 0.000 0.217 60 Q C 0.933 176.951 176.000 0.030 0.000 0.978 60 Q CA 1.235 57.060 55.803 0.036 0.000 0.962 60 Q CB -0.392 28.366 28.738 0.033 0.000 0.990 60 Q HN 0.868 nan 8.270 nan 0.000 0.538 61 D N -0.899 119.518 120.400 0.028 0.000 2.441 61 D HA 0.028 4.668 4.640 0.000 0.000 0.210 61 D C 0.968 177.279 176.300 0.019 0.000 1.102 61 D CA -0.098 53.915 54.000 0.021 0.000 0.840 61 D CB 0.287 41.097 40.800 0.017 0.000 0.990 61 D HN 0.344 nan 8.370 nan 0.000 0.505 62 I N 1.413 121.999 120.570 0.027 0.000 3.387 62 I HA -0.092 4.078 4.170 0.000 0.000 0.298 62 I C 1.373 177.490 176.117 -0.001 0.000 1.311 62 I CA 0.572 61.886 61.300 0.024 0.000 1.318 62 I CB -0.074 37.955 38.000 0.048 0.000 1.023 62 I HN -0.089 nan 8.210 nan 0.000 0.540 63 G N -0.619 108.184 108.800 0.005 0.000 2.781 63 G HA2 -0.071 3.889 3.960 0.000 0.000 0.208 63 G HA3 -0.071 3.889 3.960 0.000 0.000 0.208 63 G C 1.242 176.143 174.900 0.001 0.000 1.099 63 G CA 0.536 45.637 45.100 0.002 0.000 0.776 63 G HN 0.498 nan 8.290 nan 0.000 0.532 64 S N 0.017 115.719 115.700 0.003 0.000 2.605 64 S HA 0.127 4.597 4.470 0.000 0.000 0.217 64 S C 0.169 174.766 174.600 -0.005 0.000 0.958 64 S CA -0.217 57.984 58.200 0.001 0.000 0.919 64 S CB 0.336 63.539 63.200 0.005 0.000 0.780 64 S HN 0.101 nan 8.310 nan 0.000 0.507 65 D N 3.579 123.973 120.400 -0.010 0.000 2.441 65 D HA 0.237 4.877 4.640 0.000 0.000 0.221 65 D C -1.105 175.178 176.300 -0.029 0.000 1.156 65 D CA -2.241 51.749 54.000 -0.017 0.000 0.896 65 D CB 1.487 42.279 40.800 -0.014 0.000 1.028 65 D HN 0.102 nan 8.370 nan 0.000 0.509 66 P HA -0.229 nan 4.420 nan 0.000 0.217 66 P C 1.320 178.596 177.300 -0.041 0.000 1.148 66 P CA 1.417 64.501 63.100 -0.027 0.000 0.828 66 P CB -0.134 31.556 31.700 -0.018 0.000 0.783 67 T N -2.189 112.339 114.554 -0.043 0.000 2.822 67 T HA -0.122 4.228 4.350 0.000 0.000 0.270 67 T C 1.098 175.745 174.700 -0.089 0.000 1.064 67 T CA 0.579 62.647 62.100 -0.055 0.000 1.131 67 T CB -1.127 67.713 68.868 -0.046 0.000 0.858 67 T HN 0.009 nan 8.240 nan 0.000 0.483 68 L N 3.247 124.407 121.223 -0.106 0.000 2.397 68 L HA 0.361 4.701 4.340 0.000 0.000 0.271 68 L C -1.777 174.946 176.870 -0.245 0.000 1.148 68 L CA -2.323 52.404 54.840 -0.188 0.000 0.825 68 L CB 0.426 42.381 42.059 -0.173 0.000 1.117 68 L HN 0.135 nan 8.230 nan 0.000 0.456 69 P HA 0.182 nan 4.420 nan 0.000 0.274 69 P C -1.269 175.839 177.300 -0.320 0.000 1.231 69 P CA -0.462 62.363 63.100 -0.458 0.000 0.790 69 P CB 0.865 32.058 31.700 -0.845 0.000 0.951 70 R N 0.952 121.493 120.500 0.069 0.000 2.561 70 R HA 0.487 4.827 4.340 0.000 0.000 0.297 70 R C -0.046 176.492 176.300 0.397 0.000 0.969 70 R CA -0.636 55.601 56.100 0.229 0.000 0.879 70 R CB 1.717 32.086 30.300 0.115 0.000 1.178 70 R HN 0.616 nan 8.270 nan 0.000 0.445 71 S N -0.300 115.657 115.700 0.429 0.000 2.568 71 S HA 0.220 4.691 4.470 0.000 0.000 0.302 71 S C 0.450 175.165 174.600 0.191 0.000 1.082 71 S CA -0.809 57.551 58.200 0.267 0.000 1.009 71 S CB 1.923 65.228 63.200 0.175 0.000 1.069 71 S HN 0.626 nan 8.310 nan 0.000 0.500 72 D N 0.732 121.204 120.400 0.121 0.000 2.319 72 D HA -0.003 4.637 4.640 0.000 0.000 0.230 72 D C 0.220 176.560 176.300 0.066 0.000 1.094 72 D CA -0.352 53.701 54.000 0.088 0.000 0.856 72 D CB -0.067 40.768 40.800 0.059 0.000 0.915 72 D HN 0.435 nan 8.370 nan 0.000 0.517 73 R N 1.100 121.642 120.500 0.069 0.000 2.734 73 R HA 0.139 4.479 4.340 0.000 0.000 0.266 73 R C 0.502 176.838 176.300 0.060 0.000 1.044 73 R CA 0.124 56.237 56.100 0.023 0.000 1.128 73 R CB 0.460 30.727 30.300 -0.055 0.000 1.010 73 R HN 0.376 nan 8.270 nan 0.000 0.461 74 E N 1.634 121.822 120.200 -0.019 0.000 2.166 74 E HA 0.253 4.603 4.350 0.000 0.000 0.275 74 E C -0.173 176.314 176.600 -0.189 0.000 0.941 74 E CA -1.083 55.301 56.400 -0.027 0.000 0.784 74 E CB 0.928 30.606 29.700 -0.036 0.000 1.115 74 E HN 0.651 nan 8.360 nan 0.000 0.399 75 C N 2.024 121.210 119.300 -0.190 0.000 2.741 75 C HA 0.115 4.575 4.460 0.000 0.000 0.403 75 C C -1.146 173.594 174.990 -0.417 0.000 1.282 75 C CA -0.973 57.706 59.018 -0.566 0.000 2.053 75 C CB -0.152 27.531 27.740 -0.094 0.000 2.731 75 C HN 0.717 nan 8.230 nan 0.000 0.680 76 P HA -0.062 nan 4.420 nan 0.000 0.220 76 P C 0.975 178.171 177.300 -0.173 0.000 1.148 76 P CA 1.695 64.651 63.100 -0.241 0.000 0.803 76 P CB 0.102 31.721 31.700 -0.134 0.000 0.782 77 K N -0.736 119.514 120.400 -0.250 0.000 3.623 77 K HA 0.076 4.396 4.320 0.000 0.000 0.187 77 K C 1.747 178.081 176.600 -0.442 0.000 1.136 77 K CA 0.787 56.875 56.287 -0.331 0.000 1.555 77 K CB -1.089 31.208 32.500 -0.339 0.000 2.144 77 K HN 0.058 nan 8.250 nan 0.000 0.483 78 C N 2.201 121.339 119.300 -0.270 0.000 2.438 78 C HA 0.008 4.468 4.460 0.000 0.000 0.309 78 C C 0.232 175.142 174.990 -0.134 0.000 1.523 78 C CA -0.173 58.715 59.018 -0.217 0.000 1.686 78 C CB -2.406 25.283 27.740 -0.085 0.000 1.530 78 C HN 0.538 nan 8.230 nan 0.000 0.607 79 H N -0.057 118.969 119.070 -0.074 0.000 2.806 79 H HA -0.163 4.393 4.556 0.000 0.000 0.303 79 H C 0.599 175.906 175.328 -0.036 0.000 1.089 79 H CA 1.289 57.293 56.048 -0.073 0.000 1.165 79 H CB -2.151 27.573 29.762 -0.064 0.000 1.350 79 H HN 0.754 nan 8.280 nan 0.000 0.373 80 S N 1.407 117.159 115.700 0.086 0.000 2.533 80 S HA 0.153 4.623 4.470 0.000 0.000 0.282 80 S C 1.381 176.034 174.600 0.088 0.000 1.304 80 S CA -0.666 57.581 58.200 0.079 0.000 1.063 80 S CB 1.088 64.335 63.200 0.078 0.000 0.881 80 S HN 0.228 nan 8.310 nan 0.000 0.493 81 R N 1.962 122.507 120.500 0.075 0.000 2.788 81 R HA 0.189 4.529 4.340 0.000 0.000 0.264 81 R C -0.249 176.112 176.300 0.102 0.000 1.267 81 R CA 0.082 56.228 56.100 0.077 0.000 1.213 81 R CB -0.755 29.576 30.300 0.051 0.000 1.256 81 R HN 0.657 nan 8.270 nan 0.000 0.556 82 E N 1.377 121.649 120.200 0.120 0.000 2.102 82 E HA 0.262 4.612 4.350 0.000 0.000 0.263 82 E C -0.674 176.031 176.600 0.176 0.000 0.894 82 E CA -0.376 56.101 56.400 0.128 0.000 0.746 82 E CB 0.959 30.717 29.700 0.097 0.000 1.129 82 E HN 0.052 nan 8.360 nan 0.000 0.416 83 N N 1.601 120.424 118.700 0.205 0.000 2.262 83 N HA 0.353 5.093 4.740 0.000 0.000 0.295 83 N C -1.513 174.126 175.510 0.216 0.000 1.161 83 N CA -0.506 52.702 53.050 0.262 0.000 0.767 83 N CB 2.467 41.208 38.487 0.424 0.000 1.499 83 N HN 0.200 nan 8.380 nan 0.000 0.476 84 V N 3.547 123.532 119.914 0.118 0.000 2.558 84 V HA 0.398 4.518 4.120 0.000 0.000 0.261 84 V C -1.030 174.913 176.094 -0.252 0.000 0.958 84 V CA -0.644 61.618 62.300 -0.063 0.000 0.852 84 V CB -0.832 30.938 31.823 -0.087 0.000 1.067 84 V HN 0.569 nan 8.190 nan 0.000 0.468 85 F N 5.183 124.900 119.950 -0.389 0.000 2.362 85 F HA 0.972 5.499 4.527 0.000 0.000 0.311 85 F C -0.234 175.302 175.800 -0.439 0.000 1.161 85 F CA -0.459 57.144 58.000 -0.661 0.000 1.085 85 F CB 0.657 39.072 39.000 -0.974 0.000 1.311 85 F HN 0.386 nan 8.300 nan 0.000 0.524 86 F N -2.318 117.545 119.950 -0.143 0.000 3.698 86 F HA 0.604 5.131 4.527 0.000 0.000 0.330 86 F C -1.458 174.262 175.800 -0.133 0.000 1.176 86 F CA -1.840 56.045 58.000 -0.191 0.000 0.899 86 F CB 0.174 39.042 39.000 -0.221 0.000 1.645 86 F HN 0.515 nan 8.300 nan 0.000 0.522 87 Q N -0.431 119.423 119.800 0.091 0.000 2.587 87 Q HA 0.442 4.782 4.340 0.000 0.000 0.293 87 Q C -1.003 174.661 176.000 -0.561 0.000 1.083 87 Q CA -1.326 54.392 55.803 -0.142 0.000 0.792 87 Q CB 2.330 31.021 28.738 -0.079 0.000 1.484 87 Q HN 0.694 nan 8.270 nan 0.000 0.446 88 S N 1.162 116.558 115.700 -0.506 0.000 2.670 88 S HA -0.074 4.396 4.470 0.000 0.000 0.308 88 S C 0.764 175.096 174.600 -0.446 0.000 1.232 88 S CA 0.055 57.927 58.200 -0.548 0.000 1.126 88 S CB 0.177 63.255 63.200 -0.204 0.000 0.897 88 S HN 0.369 nan 8.310 nan 0.000 0.508 89 Q N 2.916 122.389 119.800 -0.545 0.000 2.515 89 Q HA -0.032 4.308 4.340 0.000 0.000 0.214 89 Q C 0.603 176.456 176.000 -0.245 0.000 0.971 89 Q CA 0.385 55.937 55.803 -0.417 0.000 0.952 89 Q CB -0.183 28.277 28.738 -0.463 0.000 0.999 89 Q HN 0.800 nan 8.270 nan 0.000 0.524 90 Q N 1.623 121.303 119.800 -0.201 0.000 2.389 90 Q HA 0.061 4.401 4.340 0.000 0.000 0.244 90 Q C -0.398 175.543 176.000 -0.099 0.000 1.056 90 Q CA -0.370 55.364 55.803 -0.114 0.000 0.908 90 Q CB 0.523 29.218 28.738 -0.071 0.000 1.273 90 Q HN -0.131 nan 8.270 nan 0.000 0.471 91 R N 3.815 124.263 120.500 -0.087 0.000 4.576 91 R HA 0.146 4.486 4.340 0.000 0.000 0.185 91 R C -0.321 175.952 176.300 -0.045 0.000 1.837 91 R CA 0.168 56.225 56.100 -0.071 0.000 1.520 91 R CB -0.809 29.450 30.300 -0.068 0.000 1.403 91 R HN 0.531 nan 8.270 nan 0.000 0.831 92 R N 1.087 121.564 120.500 -0.038 0.000 2.778 92 R HA 0.182 4.522 4.340 0.000 0.000 0.277 92 R C 1.069 177.358 176.300 -0.018 0.000 0.977 92 R CA -0.718 55.369 56.100 -0.021 0.000 0.950 92 R CB 1.096 31.389 30.300 -0.012 0.000 1.165 92 R HN 0.021 nan 8.270 nan 0.000 0.474 93 K N 2.041 122.435 120.400 -0.011 0.000 2.002 93 K HA -0.157 4.163 4.320 0.000 0.000 0.209 93 K C 0.767 177.365 176.600 -0.003 0.000 1.048 93 K CA 1.732 58.014 56.287 -0.008 0.000 0.930 93 K CB -0.439 32.058 32.500 -0.005 0.000 0.714 93 K HN 0.708 nan 8.250 nan 0.000 0.438 94 D N 1.445 121.846 120.400 0.001 0.000 2.351 94 D HA -0.069 4.571 4.640 0.000 0.000 0.216 94 D C 0.048 176.355 176.300 0.011 0.000 0.968 94 D CA 0.331 54.335 54.000 0.006 0.000 0.899 94 D CB -0.878 39.927 40.800 0.008 0.000 0.907 94 D HN 0.063 nan 8.370 nan 0.000 0.514 95 T N 1.383 115.941 114.554 0.007 0.000 2.934 95 T HA 0.102 4.452 4.350 0.000 0.000 0.321 95 T C 0.802 175.517 174.700 0.026 0.000 1.080 95 T CA 0.265 62.373 62.100 0.013 0.000 1.132 95 T CB 0.738 69.601 68.868 -0.009 0.000 1.039 95 T HN 0.342 nan 8.240 nan 0.000 0.543 96 S N 2.120 117.849 115.700 0.048 0.000 2.693 96 S HA 0.488 4.958 4.470 0.000 0.000 0.276 96 S C 0.363 175.007 174.600 0.073 0.000 1.192 96 S CA -1.062 57.175 58.200 0.060 0.000 0.994 96 S CB 0.819 64.064 63.200 0.075 0.000 1.012 96 S HN 0.630 nan 8.310 nan 0.000 0.550 97 M N 1.957 121.601 119.600 0.074 0.000 3.179 97 M HA 0.273 4.753 4.480 0.000 0.000 0.267 97 M C -0.983 175.388 176.300 0.118 0.000 1.212 97 M CA -0.309 55.040 55.300 0.081 0.000 1.105 97 M CB 0.156 32.790 32.600 0.058 0.000 1.211 97 M HN 0.364 nan 8.290 nan 0.000 0.541 98 V N 1.350 121.370 119.914 0.177 0.000 2.686 98 V HA 0.375 4.495 4.120 0.000 0.000 0.295 98 V C 0.327 176.625 176.094 0.340 0.000 1.057 98 V CA -0.650 61.780 62.300 0.217 0.000 1.012 98 V CB 1.649 33.590 31.823 0.197 0.000 1.006 98 V HN 0.429 nan 8.190 nan 0.000 0.477 99 L N 3.367 124.742 121.223 0.254 0.000 2.360 99 L HA 0.567 4.907 4.340 0.000 0.000 0.271 99 L C -1.032 176.034 176.870 0.327 0.000 1.057 99 L CA -0.315 54.642 54.840 0.195 0.000 0.803 99 L CB 1.002 42.881 42.059 -0.301 0.000 1.207 99 L HN 0.420 nan 8.230 nan 0.000 0.445 100 F N 1.285 121.129 119.950 -0.177 0.000 2.477 100 F HA 0.539 5.066 4.527 0.000 0.000 0.335 100 F C -0.252 175.261 175.800 -0.478 0.000 1.130 100 F CA -0.919 57.019 58.000 -0.103 0.000 0.948 100 F CB 1.274 40.396 39.000 0.204 0.000 1.154 100 F HN 0.071 nan 8.300 nan 0.000 0.439 101 F N 1.656 121.328 119.950 -0.463 0.000 2.483 101 F HA 0.796 5.323 4.527 0.000 0.000 0.329 101 F C -0.208 175.332 175.800 -0.434 0.000 1.064 101 F CA -1.524 56.143 58.000 -0.555 0.000 0.986 101 F CB 1.490 39.883 39.000 -1.012 0.000 1.218 101 F HN 0.000 nan 8.300 nan 0.000 0.484 102 V N 1.292 121.181 119.914 -0.042 0.000 2.524 102 V HA 0.186 4.306 4.120 0.000 0.000 0.297 102 V C -0.572 175.609 176.094 0.144 0.000 1.035 102 V CA -1.119 61.197 62.300 0.028 0.000 0.867 102 V CB 1.649 33.433 31.823 -0.064 0.000 1.004 102 V HN 1.002 nan 8.190 nan 0.000 0.426 103 C N 5.796 125.239 119.300 0.239 0.000 2.634 103 C HA 0.235 4.695 4.460 0.000 0.000 0.418 103 C C 1.813 176.886 174.990 0.138 0.000 1.373 103 C CA -0.003 59.150 59.018 0.226 0.000 1.756 103 C CB -0.717 27.166 27.740 0.238 0.000 2.589 103 C HN 0.896 nan 8.230 nan 0.000 0.602 104 L N 4.368 125.660 121.223 0.114 0.000 2.558 104 L HA 0.116 4.456 4.340 0.000 0.000 0.225 104 L C 1.502 178.413 176.870 0.068 0.000 1.128 104 L CA 0.581 55.468 54.840 0.078 0.000 0.868 104 L CB -0.335 41.765 42.059 0.069 0.000 1.006 104 L HN 0.673 nan 8.230 nan 0.000 0.454 105 S N -0.644 115.101 115.700 0.076 0.000 2.383 105 S HA 0.237 4.707 4.470 0.000 0.000 0.227 105 S C 0.410 175.042 174.600 0.053 0.000 1.261 105 S CA 0.011 58.244 58.200 0.055 0.000 1.262 105 S CB 0.294 63.522 63.200 0.047 0.000 0.992 105 S HN 0.609 nan 8.310 nan 0.000 0.491 106 C N -1.737 117.603 119.300 0.066 0.000 6.159 106 C HA 0.072 4.532 4.460 0.000 0.000 0.219 106 C C 0.316 175.364 174.990 0.097 0.000 0.715 106 C CA 0.363 59.421 59.018 0.067 0.000 2.314 106 C CB -0.965 26.809 27.740 0.056 0.000 1.330 106 C HN 0.553 nan 8.230 nan 0.000 0.352 107 S N 0.874 116.648 115.700 0.124 0.000 3.909 107 S HA -0.133 4.337 4.470 0.000 0.000 0.326 107 S C -0.499 174.215 174.600 0.189 0.000 1.083 107 S CA 1.129 59.408 58.200 0.131 0.000 0.939 107 S CB -2.093 61.165 63.200 0.096 0.000 0.886 107 S HN 1.541 nan 8.310 nan 0.000 0.496 108 H N 1.202 120.350 119.070 0.130 0.000 2.640 108 H HA 0.548 5.104 4.556 0.000 0.000 0.297 108 H C 0.208 175.691 175.328 0.259 0.000 1.073 108 H CA -0.653 55.492 56.048 0.161 0.000 1.305 108 H CB 0.179 30.016 29.762 0.125 0.000 1.404 108 H HN 0.447 nan 8.280 nan 0.000 0.459 109 I N 8.461 128.944 120.570 -0.146 0.000 2.453 109 I HA 0.031 4.201 4.170 0.000 0.000 0.300 109 I C -0.261 175.707 176.117 -0.248 0.000 1.159 109 I CA 0.073 61.304 61.300 -0.116 0.000 1.379 109 I CB -1.006 37.021 38.000 0.045 0.000 1.460 109 I HN 0.429 nan 8.210 nan 0.000 0.601 110 F N 3.561 123.308 119.950 -0.338 0.000 2.557 110 F HA 0.785 5.312 4.527 0.000 0.000 0.336 110 F C 0.075 175.850 175.800 -0.042 0.000 1.058 110 F CA -0.598 57.251 58.000 -0.252 0.000 0.988 110 F CB 1.015 39.878 39.000 -0.228 0.000 1.275 110 F HN -0.026 nan 8.300 nan 0.000 0.488 111 T N -0.255 114.308 114.554 0.016 0.000 2.905 111 T HA 0.378 4.728 4.350 0.000 0.000 0.283 111 T C 0.307 175.050 174.700 0.071 0.000 1.031 111 T CA -0.108 61.959 62.100 -0.054 0.000 1.002 111 T CB 1.464 70.173 68.868 -0.265 0.000 1.200 111 T HN 0.761 nan 8.240 nan 0.000 0.560 112 S N -0.577 115.198 115.700 0.126 0.000 2.650 112 S HA 0.216 4.686 4.470 0.000 0.000 0.240 112 S C 0.070 174.706 174.600 0.059 0.000 1.007 112 S CA -0.505 57.760 58.200 0.108 0.000 0.984 112 S CB 0.001 63.346 63.200 0.242 0.000 0.910 112 S HN 0.593 nan 8.310 nan 0.000 0.509 113 D N 2.116 122.532 120.400 0.025 0.000 2.423 113 D HA 0.149 4.789 4.640 0.000 0.000 0.238 113 D C -0.018 176.290 176.300 0.014 0.000 1.142 113 D CA 0.634 54.642 54.000 0.013 0.000 0.884 113 D CB 0.742 41.532 40.800 -0.016 0.000 1.199 113 D HN 0.370 nan 8.370 nan 0.000 0.438 114 Q N 1.728 121.537 119.800 0.015 0.000 2.141 114 Q HA 0.175 4.515 4.340 0.000 0.000 0.295 114 Q C 0.227 176.234 176.000 0.010 0.000 0.870 114 Q CA -0.142 55.667 55.803 0.011 0.000 1.096 114 Q CB 0.892 29.637 28.738 0.011 0.000 1.288 114 Q HN 0.327 nan 8.270 nan 0.000 0.418 115 K N -0.977 119.429 120.400 0.010 0.000 2.645 115 K HA 0.212 4.532 4.320 0.000 0.000 0.203 115 K C -0.074 176.531 176.600 0.009 0.000 1.653 115 K CA 0.070 56.363 56.287 0.010 0.000 1.138 115 K CB 1.020 33.528 32.500 0.014 0.000 1.515 115 K HN 0.058 nan 8.250 nan 0.000 0.592 116 N N 0.925 119.629 118.700 0.007 0.000 2.509 116 N HA 0.350 5.090 4.740 0.000 0.000 0.280 116 N C -1.447 174.063 175.510 -0.000 0.000 1.306 116 N CA -0.592 52.461 53.050 0.005 0.000 0.782 116 N CB 2.034 40.525 38.487 0.006 0.000 1.493 116 N HN -0.219 nan 8.380 nan 0.000 0.498 117 K N 0.959 121.360 120.400 0.001 0.000 2.541 117 K HA 0.451 4.771 4.320 0.000 0.000 0.250 117 K C -0.752 175.851 176.600 0.004 0.000 0.950 117 K CA -0.328 55.961 56.287 0.003 0.000 0.805 117 K CB 2.269 34.775 32.500 0.011 0.000 1.166 117 K HN 0.327 nan 8.250 nan 0.000 0.430 118 R N 0.448 120.945 120.500 -0.005 0.000 2.828 118 R HA 0.531 4.871 4.340 0.000 0.000 0.264 118 R C 0.002 176.318 176.300 0.027 0.000 1.022 118 R CA -0.761 55.340 56.100 0.003 0.000 1.021 118 R CB 1.611 31.895 30.300 -0.026 0.000 1.163 118 R HN 0.545 nan 8.270 nan 0.000 0.494 119 T N 0.223 114.804 114.554 0.044 0.000 3.003 119 T HA 0.098 4.448 4.350 0.000 0.000 0.261 119 T C -0.050 174.698 174.700 0.080 0.000 1.003 119 T CA -0.031 62.111 62.100 0.070 0.000 0.917 119 T CB 0.438 69.344 68.868 0.064 0.000 1.084 119 T HN 0.338 nan 8.240 nan 0.000 0.522 120 Q N 0.000 119.843 119.800 0.071 0.000 2.315 120 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 120 Q CA 0.000 55.860 55.803 0.096 0.000 1.022 120 Q CB 0.000 28.800 28.738 0.104 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481