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_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 0.000 174.743 174.700 0.071 0.000 1.109 2 T CA 0.000 62.149 62.100 0.081 0.000 1.349 2 T CB 0.000 68.935 68.868 0.112 0.000 0.612 3 T N 4.150 118.712 114.554 0.013 0.000 2.466 3 T HA 0.163 4.513 4.350 -0.000 0.000 0.234 3 T C 0.071 174.743 174.700 -0.047 0.000 1.069 3 T CA 0.760 62.819 62.100 -0.068 0.000 1.271 3 T CB -0.889 67.940 68.868 -0.064 0.000 1.048 3 T HN 0.463 nan 8.240 nan 0.000 0.487 4 F N 3.138 122.988 119.950 -0.166 0.000 2.461 4 F HA 0.849 5.376 4.527 -0.000 0.000 0.337 4 F C 0.295 175.859 175.800 -0.393 0.000 1.079 4 F CA -1.826 56.006 58.000 -0.280 0.000 1.032 4 F CB 1.193 39.948 39.000 -0.408 0.000 1.327 4 F HN 0.505 nan 8.300 nan 0.000 0.491 5 R N -0.179 120.324 120.500 0.005 0.000 2.846 5 R HA 0.721 5.061 4.340 -0.000 0.000 0.263 5 R C -2.003 174.033 176.300 -0.440 0.000 1.080 5 R CA -0.853 55.053 56.100 -0.323 0.000 0.961 5 R CB 1.335 31.600 30.300 -0.059 0.000 1.231 5 R HN 0.603 nan 8.270 nan 0.000 0.465 6 F N -0.139 119.866 119.950 0.092 0.000 2.594 6 F HA 0.590 5.117 4.527 -0.000 0.000 0.335 6 F C 0.694 176.396 175.800 -0.163 0.000 1.058 6 F CA -1.137 56.863 58.000 -0.000 0.000 0.981 6 F CB 0.822 39.829 39.000 0.012 0.000 1.289 6 F HN 0.744 nan 8.300 nan 0.000 0.490 7 C N 0.567 119.804 119.300 -0.105 0.000 2.500 7 C HA 0.685 5.145 4.460 -0.000 0.000 0.367 7 C C 0.947 175.728 174.990 -0.348 0.000 1.283 7 C CA -1.033 57.585 59.018 -0.667 0.000 2.456 7 C CB 0.583 27.893 27.740 -0.718 0.000 2.457 7 C HN 0.975 nan 8.230 nan 0.000 0.632 8 R N 1.392 121.669 120.500 -0.371 0.000 1.523 8 R HA 0.332 4.672 4.340 -0.000 0.000 0.081 8 R C 0.908 177.202 176.300 -0.010 0.000 0.519 8 R CA 0.202 56.277 56.100 -0.042 0.000 2.012 8 R CB -0.501 29.866 30.300 0.112 0.000 0.617 8 R HN 0.789 nan 8.270 nan 0.000 0.747 9 D N -0.278 120.161 120.400 0.065 0.000 4.401 9 D HA -0.288 4.352 4.640 -0.000 0.000 0.275 9 D C 0.848 177.164 176.300 0.027 0.000 0.559 9 D CA 2.091 56.130 54.000 0.067 0.000 1.014 9 D CB -1.214 39.658 40.800 0.120 0.000 0.502 9 D HN 0.747 nan 8.370 nan 0.000 0.351 10 C N 0.874 120.188 119.300 0.023 0.000 2.365 10 C HA 0.521 4.981 4.460 -0.000 0.000 0.386 10 C C 0.596 175.581 174.990 -0.009 0.000 1.357 10 C CA -0.634 58.389 59.018 0.008 0.000 1.747 10 C CB -1.637 26.116 27.740 0.021 0.000 2.487 10 C HN 0.477 nan 8.230 nan 0.000 0.585 11 N N 2.713 121.394 118.700 -0.032 0.000 3.096 11 N HA -0.222 4.518 4.740 -0.000 0.000 0.305 11 N C -0.088 175.388 175.510 -0.057 0.000 1.112 11 N CA 1.004 54.017 53.050 -0.062 0.000 0.852 11 N CB -0.814 37.590 38.487 -0.139 0.000 0.946 11 N HN 0.882 nan 8.380 nan 0.000 0.628 12 N N 0.237 118.973 118.700 0.060 0.000 3.255 12 N HA 0.457 5.197 4.740 -0.000 0.000 0.359 12 N C -0.516 175.196 175.510 0.336 0.000 1.463 12 N CA -0.935 52.192 53.050 0.128 0.000 0.695 12 N CB 0.716 39.268 38.487 0.109 0.000 1.581 12 N HN 0.250 nan 8.380 nan 0.000 0.622 13 M N 1.548 121.321 119.600 0.288 0.000 2.598 13 M HA 0.460 4.940 4.480 -0.000 0.000 0.317 13 M C -1.684 174.683 176.300 0.112 0.000 1.201 13 M CA -0.592 54.823 55.300 0.192 0.000 0.971 13 M CB 1.195 33.775 32.600 -0.032 0.000 1.657 13 M HN 0.330 nan 8.290 nan 0.000 0.470 14 L N 3.916 125.060 121.223 -0.131 0.000 2.305 14 L HA 0.388 4.728 4.340 -0.000 0.000 0.284 14 L C -1.631 175.160 176.870 -0.133 0.000 1.013 14 L CA -0.839 53.998 54.840 -0.005 0.000 0.819 14 L CB 1.067 43.113 42.059 -0.022 0.000 1.227 14 L HN 0.610 nan 8.230 nan 0.000 0.417 15 Y N 4.047 124.274 120.300 -0.121 0.000 2.385 15 Y HA 0.301 4.851 4.550 -0.000 0.000 0.341 15 Y C -1.879 174.061 175.900 0.066 0.000 0.965 15 Y CA -3.604 54.442 58.100 -0.090 0.000 1.180 15 Y CB 0.125 38.552 38.460 -0.055 0.000 1.139 15 Y HN 0.376 nan 8.280 nan 0.000 0.502 16 P HA 0.008 nan 4.420 nan 0.000 0.264 16 P C -0.157 177.282 177.300 0.232 0.000 1.179 16 P CA 0.297 63.663 63.100 0.444 0.000 0.763 16 P CB 1.171 33.158 31.700 0.479 0.000 0.806 17 R N 1.399 122.000 120.500 0.168 0.000 2.905 17 R HA 0.494 4.834 4.340 -0.000 0.000 0.260 17 R C -0.281 176.046 176.300 0.044 0.000 1.086 17 R CA -0.828 55.325 56.100 0.089 0.000 0.978 17 R CB 1.831 32.175 30.300 0.073 0.000 1.215 17 R HN 0.572 nan 8.270 nan 0.000 0.480 18 E N 0.922 121.138 120.200 0.026 0.000 2.234 18 E HA 0.113 4.463 4.350 -0.000 0.000 0.266 18 E C -1.244 175.354 176.600 -0.003 0.000 0.877 18 E CA -0.483 55.920 56.400 0.005 0.000 0.758 18 E CB 1.647 31.353 29.700 0.011 0.000 1.170 18 E HN 0.307 nan 8.360 nan 0.000 0.415 19 D N 4.472 124.863 120.400 -0.015 0.000 2.383 19 D HA 0.054 4.694 4.640 -0.000 0.000 0.245 19 D C 0.712 177.005 176.300 -0.011 0.000 1.263 19 D CA 0.218 54.209 54.000 -0.015 0.000 0.936 19 D CB 0.714 41.500 40.800 -0.024 0.000 1.053 19 D HN 0.436 nan 8.370 nan 0.000 0.507 20 K N 2.296 122.692 120.400 -0.005 0.000 1.978 20 K HA -0.195 4.125 4.320 -0.000 0.000 0.214 20 K C 1.710 178.307 176.600 -0.005 0.000 1.049 20 K CA 0.966 57.251 56.287 -0.003 0.000 0.939 20 K CB 0.077 32.576 32.500 -0.001 0.000 0.721 20 K HN 0.456 nan 8.250 nan 0.000 0.441 21 E N 0.930 121.126 120.200 -0.006 0.000 2.033 21 E HA -0.217 4.133 4.350 -0.000 0.000 0.199 21 E C 1.497 178.092 176.600 -0.008 0.000 1.011 21 E CA 1.424 57.820 56.400 -0.007 0.000 0.815 21 E CB 0.021 29.717 29.700 -0.007 0.000 0.755 21 E HN 0.314 nan 8.360 nan 0.000 0.451 22 N N 0.651 119.344 118.700 -0.011 0.000 2.412 22 N HA -0.043 4.697 4.740 -0.000 0.000 0.184 22 N C -0.426 175.075 175.510 -0.014 0.000 1.101 22 N CA 0.216 53.258 53.050 -0.013 0.000 0.881 22 N CB 0.141 38.618 38.487 -0.016 0.000 0.969 22 N HN 0.113 nan 8.380 nan 0.000 0.459 23 N N 1.255 119.946 118.700 -0.014 0.000 2.621 23 N HA -0.161 4.579 4.740 -0.000 0.000 0.269 23 N C -0.928 174.568 175.510 -0.022 0.000 1.154 23 N CA 0.619 53.661 53.050 -0.014 0.000 0.696 23 N CB -0.774 37.707 38.487 -0.010 0.000 0.878 23 N HN 0.553 nan 8.380 nan 0.000 0.550 24 R N -1.409 119.073 120.500 -0.030 0.000 2.663 24 R HA 0.607 4.947 4.340 -0.000 0.000 0.267 24 R C -1.465 174.795 176.300 -0.067 0.000 1.038 24 R CA -1.147 54.924 56.100 -0.047 0.000 0.886 24 R CB 0.918 31.188 30.300 -0.050 0.000 1.249 24 R HN 0.030 nan 8.270 nan 0.000 0.463 25 L N 2.175 123.335 121.223 -0.105 0.000 2.305 25 L HA 0.459 4.799 4.340 -0.000 0.000 0.281 25 L C -1.110 175.606 176.870 -0.256 0.000 1.085 25 L CA -0.241 54.500 54.840 -0.165 0.000 0.813 25 L CB 0.922 42.856 42.059 -0.208 0.000 1.157 25 L HN 0.601 nan 8.230 nan 0.000 0.436 26 L N 6.085 127.188 121.223 -0.199 0.000 2.376 26 L HA 0.452 4.791 4.340 -0.000 0.000 0.275 26 L C -0.917 175.938 176.870 -0.025 0.000 0.987 26 L CA -0.385 54.361 54.840 -0.156 0.000 0.828 26 L CB 1.524 43.559 42.059 -0.040 0.000 1.249 26 L HN 0.493 nan 8.230 nan 0.000 0.409 27 F N 2.352 122.348 119.950 0.077 0.000 2.404 27 F HA 0.355 4.882 4.527 -0.000 0.000 0.345 27 F C 0.593 176.479 175.800 0.143 0.000 1.110 27 F CA -0.632 57.423 58.000 0.091 0.000 1.130 27 F CB 1.472 40.518 39.000 0.078 0.000 1.129 27 F HN 0.514 nan 8.300 nan 0.000 0.500 28 E N 1.999 122.404 120.200 0.343 0.000 2.392 28 E HA 0.522 4.872 4.350 -0.000 0.000 0.269 28 E C -1.634 175.103 176.600 0.228 0.000 0.924 28 E CA -1.146 55.416 56.400 0.270 0.000 0.784 28 E CB 1.930 31.729 29.700 0.166 0.000 1.292 28 E HN 0.584 nan 8.360 nan 0.000 0.447 29 C N 1.113 120.533 119.300 0.199 0.000 2.370 29 C HA 0.528 4.988 4.460 -0.000 0.000 0.354 29 C C 0.565 175.556 174.990 0.002 0.000 1.218 29 C CA -0.502 58.589 59.018 0.121 0.000 2.154 29 C CB 0.206 28.024 27.740 0.131 0.000 2.391 29 C HN 0.905 nan 8.230 nan 0.000 0.540 30 R N 2.410 122.842 120.500 -0.113 0.000 2.546 30 R HA 0.153 4.493 4.340 -0.000 0.000 0.320 30 R C 0.907 177.147 176.300 -0.099 0.000 1.021 30 R CA 0.089 56.072 56.100 -0.196 0.000 1.088 30 R CB 0.386 30.395 30.300 -0.486 0.000 1.278 30 R HN 0.829 nan 8.270 nan 0.000 0.557 31 T N -0.657 113.880 114.554 -0.028 0.000 3.056 31 T HA 0.044 4.394 4.350 -0.000 0.000 0.243 31 T C 1.220 175.929 174.700 0.015 0.000 0.995 31 T CA 0.333 62.431 62.100 -0.002 0.000 1.091 31 T CB 0.188 69.067 68.868 0.019 0.000 0.990 31 T HN 0.409 nan 8.240 nan 0.000 0.464 32 C N -0.118 119.207 119.300 0.040 0.000 3.319 32 C HA 0.800 5.260 4.460 -0.000 0.000 0.344 32 C C 1.428 176.459 174.990 0.068 0.000 3.068 32 C CA -0.549 58.504 59.018 0.058 0.000 1.790 32 C CB 0.865 28.657 27.740 0.087 0.000 3.186 32 C HN 0.153 nan 8.230 nan 0.000 0.483 33 S N -1.078 114.674 115.700 0.087 0.000 2.650 33 S HA 0.230 4.700 4.470 -0.000 0.000 0.240 33 S C -0.123 174.542 174.600 0.108 0.000 1.007 33 S CA -0.288 57.956 58.200 0.073 0.000 0.984 33 S CB -0.627 62.595 63.200 0.036 0.000 0.910 33 S HN 0.650 nan 8.310 nan 0.000 0.509 34 Y N 2.237 122.558 120.300 0.035 0.000 2.757 34 Y HA 0.188 4.738 4.550 -0.000 0.000 0.344 34 Y C -0.342 175.592 175.900 0.056 0.000 1.263 34 Y CA 0.749 58.878 58.100 0.049 0.000 1.493 34 Y CB 0.410 38.910 38.460 0.067 0.000 1.342 34 Y HN -0.025 nan 8.280 nan 0.000 0.627 35 V N 4.824 124.578 119.914 -0.266 0.000 2.882 35 V HA 0.271 4.391 4.120 -0.000 0.000 0.295 35 V C -1.403 174.594 176.094 -0.162 0.000 1.273 35 V CA -0.964 61.331 62.300 -0.007 0.000 0.949 35 V CB 1.875 33.679 31.823 -0.033 0.000 1.071 35 V HN 0.773 nan 8.190 nan 0.000 0.432 36 E N 2.352 122.632 120.200 0.134 0.000 2.356 36 E HA 0.613 4.963 4.350 -0.000 0.000 0.275 36 E C -0.838 175.789 176.600 0.044 0.000 0.904 36 E CA -1.078 55.382 56.400 0.100 0.000 0.757 36 E CB 2.471 32.365 29.700 0.323 0.000 1.232 36 E HN 0.766 nan 8.360 nan 0.000 0.442 37 E N 1.608 121.796 120.200 -0.020 0.000 2.415 37 E HA 0.323 4.673 4.350 -0.000 0.000 0.262 37 E C -0.211 176.290 176.600 -0.165 0.000 1.038 37 E CA -0.583 55.760 56.400 -0.094 0.000 0.921 37 E CB 0.511 30.172 29.700 -0.065 0.000 0.950 37 E HN 0.584 nan 8.360 nan 0.000 0.438 38 A N 2.432 125.042 122.820 -0.351 0.000 2.462 38 A HA 0.301 4.621 4.320 -0.000 0.000 0.243 38 A C 1.191 178.670 177.584 -0.175 0.000 1.076 38 A CA 0.180 51.896 52.037 -0.534 0.000 0.773 38 A CB 0.473 19.075 19.000 -0.664 0.000 1.010 38 A HN 0.819 nan 8.150 nan 0.000 0.493 39 G N 0.033 108.814 108.800 -0.031 0.000 2.603 39 G HA2 0.326 4.286 3.960 -0.000 0.000 0.214 39 G HA3 0.326 4.286 3.960 -0.000 0.000 0.214 39 G C 0.640 175.562 174.900 0.037 0.000 1.140 39 G CA 1.105 46.231 45.100 0.044 0.000 0.800 39 G HN 1.221 nan 8.290 nan 0.000 0.533 40 S N -0.843 114.884 115.700 0.046 0.000 2.570 40 S HA 0.553 5.023 4.470 -0.000 0.000 0.270 40 S C -2.241 172.385 174.600 0.042 0.000 1.149 40 S CA -0.804 57.425 58.200 0.050 0.000 0.837 40 S CB 2.083 65.333 63.200 0.083 0.000 1.124 40 S HN -0.088 nan 8.310 nan 0.000 0.465 41 P HA 0.163 nan 4.420 nan 0.000 0.240 41 P C 0.311 177.655 177.300 0.075 0.000 1.190 41 P CA 0.059 63.180 63.100 0.035 0.000 0.781 41 P CB -0.110 31.601 31.700 0.020 0.000 0.931 42 L N 1.284 122.562 121.223 0.093 0.000 2.462 42 L HA 0.070 4.410 4.340 -0.000 0.000 0.283 42 L C 1.246 178.213 176.870 0.162 0.000 1.166 42 L CA 0.172 55.074 54.840 0.104 0.000 0.964 42 L CB -0.140 41.968 42.059 0.082 0.000 1.294 42 L HN -0.309 nan 8.230 nan 0.000 0.449 43 V N 5.244 125.263 119.914 0.176 0.000 2.488 43 V HA -0.073 4.047 4.120 -0.000 0.000 0.246 43 V C 0.087 176.314 176.094 0.222 0.000 1.046 43 V CA 0.962 63.392 62.300 0.216 0.000 1.053 43 V CB -0.699 31.247 31.823 0.205 0.000 0.679 43 V HN 0.752 nan 8.190 nan 0.000 0.458 44 Y N 0.507 120.834 120.300 0.044 0.000 2.519 44 Y HA 0.693 5.243 4.550 -0.000 0.000 0.336 44 Y C -0.808 175.115 175.900 0.038 0.000 1.089 44 Y CA -2.347 55.766 58.100 0.023 0.000 1.025 44 Y CB 1.391 39.854 38.460 0.006 0.000 1.318 44 Y HN 0.127 nan 8.280 nan 0.000 0.452 45 R N 4.123 124.579 120.500 -0.074 0.000 2.574 45 R HA 0.359 4.699 4.340 -0.000 0.000 0.288 45 R C -0.673 175.463 176.300 -0.273 0.000 1.004 45 R CA -0.324 55.617 56.100 -0.265 0.000 0.895 45 R CB 0.832 31.113 30.300 -0.032 0.000 1.191 45 R HN 0.916 nan 8.270 nan 0.000 0.444 46 H N 2.939 121.763 119.070 -0.410 0.000 2.297 46 H HA 0.172 4.728 4.556 -0.000 0.000 0.317 46 H C -0.629 174.671 175.328 -0.046 0.000 1.062 46 H CA 1.664 57.613 56.048 -0.165 0.000 1.431 46 H CB 0.440 30.087 29.762 -0.192 0.000 1.452 46 H HN 0.797 nan 8.280 nan 0.000 0.565 47 E N 0.164 120.463 120.200 0.165 0.000 2.807 47 E HA -0.152 4.198 4.350 -0.000 0.000 0.169 47 E C 0.535 177.217 176.600 0.135 0.000 1.548 47 E CA 0.223 56.683 56.400 0.099 0.000 0.697 47 E CB -1.020 28.719 29.700 0.066 0.000 1.106 47 E HN 0.435 nan 8.360 nan 0.000 0.382 48 L N 2.595 123.856 121.223 0.063 0.000 1.973 48 L HA -0.010 4.330 4.340 -0.000 0.000 0.208 48 L C 1.563 178.452 176.870 0.031 0.000 1.073 48 L CA 1.333 56.193 54.840 0.033 0.000 0.746 48 L CB -0.169 41.846 42.059 -0.072 0.000 0.891 48 L HN 0.480 nan 8.230 nan 0.000 0.433 49 I N 0.487 121.064 120.570 0.012 0.000 2.213 49 I HA 0.060 4.230 4.170 -0.000 0.000 0.295 49 I C 0.331 176.462 176.117 0.024 0.000 1.172 49 I CA -0.357 60.953 61.300 0.016 0.000 1.443 49 I CB -0.172 37.832 38.000 0.008 0.000 1.491 49 I HN 0.110 nan 8.210 nan 0.000 0.652 50 T N 2.928 117.501 114.554 0.031 0.000 2.667 50 T HA 0.084 4.434 4.350 -0.000 0.000 0.305 50 T C 0.869 175.589 174.700 0.033 0.000 1.022 50 T CA 0.084 62.204 62.100 0.032 0.000 0.995 50 T CB 0.770 69.657 68.868 0.031 0.000 1.026 50 T HN 0.535 nan 8.240 nan 0.000 0.527 51 N N -1.125 117.597 118.700 0.037 0.000 1.952 51 N HA 0.156 4.896 4.740 -0.000 0.000 0.231 51 N C -0.024 175.515 175.510 0.048 0.000 1.378 51 N CA -0.205 52.876 53.050 0.051 0.000 0.828 51 N CB 0.224 38.748 38.487 0.061 0.000 1.097 51 N HN 0.708 nan 8.380 nan 0.000 0.476 52 I N -0.756 119.834 120.570 0.034 0.000 2.483 52 I HA 0.515 4.685 4.170 -0.000 0.000 0.291 52 I C 0.869 176.988 176.117 0.003 0.000 1.112 52 I CA 0.536 61.851 61.300 0.026 0.000 1.350 52 I CB -0.110 37.903 38.000 0.022 0.000 1.419 52 I HN 0.206 nan 8.210 nan 0.000 0.523 53 G N 3.970 112.765 108.800 -0.007 0.000 3.033 53 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.208 53 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.208 53 G C 0.668 175.505 174.900 -0.105 0.000 1.006 53 G CA 0.046 45.114 45.100 -0.054 0.000 0.808 53 G HN 0.614 nan 8.290 nan 0.000 0.499 54 E N 0.378 120.543 120.200 -0.058 0.000 2.324 54 E HA -0.168 4.182 4.350 -0.000 0.000 0.205 54 E C 1.343 177.757 176.600 -0.311 0.000 1.031 54 E CA 1.700 58.031 56.400 -0.115 0.000 0.836 54 E CB -0.085 29.734 29.700 0.198 0.000 0.742 54 E HN 0.599 nan 8.360 nan 0.000 0.491 55 T N -2.196 112.289 114.554 -0.115 0.000 3.541 55 T HA 0.454 4.804 4.350 -0.000 0.000 0.309 55 T C -0.017 174.652 174.700 -0.051 0.000 0.973 55 T CA -0.045 62.008 62.100 -0.078 0.000 0.993 55 T CB 0.682 69.724 68.868 0.290 0.000 1.206 55 T HN 0.192 nan 8.240 nan 0.000 0.489 56 A N 1.155 123.903 122.820 -0.119 0.000 2.615 56 A HA 0.472 4.792 4.320 -0.000 0.000 0.230 56 A C 1.372 178.930 177.584 -0.043 0.000 1.062 56 A CA 0.671 52.665 52.037 -0.072 0.000 0.758 56 A CB -0.972 17.968 19.000 -0.100 0.000 0.995 56 A HN 1.680 nan 8.150 nan 0.000 0.511 57 G N -0.552 108.245 108.800 -0.004 0.000 2.527 57 G HA2 0.124 4.084 3.960 -0.000 0.000 0.183 57 G HA3 0.124 4.084 3.960 -0.000 0.000 0.183 57 G C -0.150 174.795 174.900 0.074 0.000 0.167 57 G CA 0.165 45.278 45.100 0.021 0.000 1.085 57 G HN 1.841 nan 8.290 nan 0.000 0.502 58 V N 4.678 124.645 119.914 0.090 0.000 2.793 58 V HA 0.141 4.261 4.120 -0.000 0.000 0.361 58 V C 0.951 177.091 176.094 0.077 0.000 1.298 58 V CA -0.006 62.367 62.300 0.122 0.000 1.343 58 V CB 0.407 32.330 31.823 0.167 0.000 1.410 58 V HN 1.060 nan 8.190 nan 0.000 0.656 59 V N -0.207 119.740 119.914 0.055 0.000 3.393 59 V HA -0.098 4.022 4.120 -0.000 0.000 0.296 59 V C 1.687 177.804 176.094 0.038 0.000 1.204 59 V CA 0.361 62.685 62.300 0.040 0.000 1.323 59 V CB 0.256 32.096 31.823 0.028 0.000 1.017 59 V HN 0.701 nan 8.190 nan 0.000 0.511 60 Q N 0.408 120.227 119.800 0.033 0.000 2.547 60 Q HA -0.074 4.266 4.340 -0.000 0.000 0.217 60 Q C 0.998 177.012 176.000 0.023 0.000 0.978 60 Q CA 1.465 57.286 55.803 0.030 0.000 0.962 60 Q CB -0.414 28.341 28.738 0.028 0.000 0.990 60 Q HN 0.871 nan 8.270 nan 0.000 0.538 61 D N -0.782 119.631 120.400 0.021 0.000 2.441 61 D HA 0.041 4.680 4.640 -0.000 0.000 0.210 61 D C 0.892 177.198 176.300 0.010 0.000 1.102 61 D CA -0.085 53.923 54.000 0.013 0.000 0.840 61 D CB 0.297 41.104 40.800 0.011 0.000 0.990 61 D HN 0.351 nan 8.370 nan 0.000 0.505 62 I N 1.337 121.916 120.570 0.015 0.000 3.330 62 I HA -0.097 4.073 4.170 -0.000 0.000 0.298 62 I C 1.421 177.525 176.117 -0.021 0.000 1.317 62 I CA 0.572 61.876 61.300 0.008 0.000 1.334 62 I CB -0.052 37.965 38.000 0.028 0.000 1.031 62 I HN -0.079 nan 8.210 nan 0.000 0.547 63 G N -0.737 108.057 108.800 -0.011 0.000 2.833 63 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.214 63 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.214 63 G C 1.247 176.139 174.900 -0.014 0.000 1.075 63 G CA 0.535 45.626 45.100 -0.015 0.000 0.799 63 G HN 0.491 nan 8.290 nan 0.000 0.541 64 S N -0.089 115.606 115.700 -0.009 0.000 2.605 64 S HA 0.135 4.605 4.470 -0.000 0.000 0.217 64 S C 0.110 174.701 174.600 -0.014 0.000 0.958 64 S CA -0.218 57.977 58.200 -0.008 0.000 0.919 64 S CB 0.352 63.550 63.200 -0.002 0.000 0.780 64 S HN 0.061 nan 8.310 nan 0.000 0.507 65 D N 3.700 124.086 120.400 -0.022 0.000 2.441 65 D HA 0.261 4.901 4.640 -0.000 0.000 0.221 65 D C -1.068 175.207 176.300 -0.040 0.000 1.156 65 D CA -2.275 51.709 54.000 -0.027 0.000 0.896 65 D CB 1.503 42.288 40.800 -0.025 0.000 1.028 65 D HN 0.110 nan 8.370 nan 0.000 0.509 66 P HA -0.229 nan 4.420 nan 0.000 0.217 66 P C 1.287 178.556 177.300 -0.052 0.000 1.148 66 P CA 1.384 64.462 63.100 -0.037 0.000 0.828 66 P CB -0.095 31.590 31.700 -0.026 0.000 0.783 67 T N -2.148 112.376 114.554 -0.051 0.000 2.822 67 T HA -0.122 4.228 4.350 -0.000 0.000 0.270 67 T C 1.109 175.752 174.700 -0.095 0.000 1.064 67 T CA 0.593 62.657 62.100 -0.061 0.000 1.131 67 T CB -1.136 67.703 68.868 -0.049 0.000 0.858 67 T HN 0.013 nan 8.240 nan 0.000 0.483 68 L N 3.261 124.414 121.223 -0.117 0.000 2.397 68 L HA 0.365 4.705 4.340 -0.000 0.000 0.271 68 L C -1.765 174.944 176.870 -0.268 0.000 1.148 68 L CA -2.325 52.394 54.840 -0.202 0.000 0.825 68 L CB 0.396 42.337 42.059 -0.197 0.000 1.117 68 L HN 0.132 nan 8.230 nan 0.000 0.456 69 P HA 0.188 nan 4.420 nan 0.000 0.274 69 P C -1.263 175.757 177.300 -0.468 0.000 1.231 69 P CA -0.475 62.320 63.100 -0.508 0.000 0.790 69 P CB 0.899 32.102 31.700 -0.828 0.000 0.951 70 R N 0.962 121.418 120.500 -0.073 0.000 2.534 70 R HA 0.486 4.826 4.340 -0.000 0.000 0.301 70 R C -0.042 176.479 176.300 0.368 0.000 0.961 70 R CA -0.634 55.547 56.100 0.135 0.000 0.871 70 R CB 1.745 32.088 30.300 0.072 0.000 1.170 70 R HN 0.625 nan 8.270 nan 0.000 0.446 71 S N -0.295 115.687 115.700 0.469 0.000 2.532 71 S HA 0.209 4.679 4.470 -0.000 0.000 0.301 71 S C 0.432 175.171 174.600 0.230 0.000 1.083 71 S CA -0.797 57.603 58.200 0.333 0.000 1.025 71 S CB 1.905 65.259 63.200 0.256 0.000 1.056 71 S HN 0.618 nan 8.310 nan 0.000 0.494 72 D N 0.918 121.412 120.400 0.155 0.000 2.319 72 D HA 0.001 4.641 4.640 -0.000 0.000 0.230 72 D C 0.256 176.618 176.300 0.103 0.000 1.094 72 D CA -0.331 53.739 54.000 0.116 0.000 0.856 72 D CB -0.135 40.714 40.800 0.080 0.000 0.915 72 D HN 0.450 nan 8.370 nan 0.000 0.517 73 R N 0.972 121.545 120.500 0.123 0.000 2.734 73 R HA 0.157 4.497 4.340 -0.000 0.000 0.266 73 R C 0.425 176.792 176.300 0.111 0.000 1.044 73 R CA 0.102 56.252 56.100 0.082 0.000 1.128 73 R CB 0.445 30.766 30.300 0.035 0.000 1.010 73 R HN 0.370 nan 8.270 nan 0.000 0.461 74 E N 1.615 121.832 120.200 0.030 0.000 2.175 74 E HA 0.259 4.609 4.350 -0.000 0.000 0.278 74 E C -0.158 176.332 176.600 -0.182 0.000 0.969 74 E CA -1.083 55.321 56.400 0.007 0.000 0.796 74 E CB 0.899 30.615 29.700 0.027 0.000 1.104 74 E HN 0.629 nan 8.360 nan 0.000 0.395 75 C N 1.889 121.035 119.300 -0.256 0.000 2.741 75 C HA 0.108 4.568 4.460 -0.000 0.000 0.403 75 C C -1.138 173.537 174.990 -0.524 0.000 1.282 75 C CA -0.993 57.583 59.018 -0.738 0.000 2.053 75 C CB -0.159 27.425 27.740 -0.260 0.000 2.731 75 C HN 0.709 nan 8.230 nan 0.000 0.680 76 P HA -0.065 nan 4.420 nan 0.000 0.220 76 P C 0.975 178.117 177.300 -0.263 0.000 1.148 76 P CA 1.696 64.631 63.100 -0.275 0.000 0.803 76 P CB 0.095 31.720 31.700 -0.126 0.000 0.782 77 K N -0.728 119.465 120.400 -0.345 0.000 3.623 77 K HA 0.083 4.403 4.320 -0.000 0.000 0.187 77 K C 1.765 177.987 176.600 -0.629 0.000 1.136 77 K CA 0.801 56.826 56.287 -0.437 0.000 1.555 77 K CB -1.096 31.176 32.500 -0.380 0.000 2.144 77 K HN 0.060 nan 8.250 nan 0.000 0.483 78 C N 2.339 121.418 119.300 -0.368 0.000 2.438 78 C HA 0.005 4.465 4.460 -0.000 0.000 0.309 78 C C 0.332 175.198 174.990 -0.207 0.000 1.523 78 C CA -0.170 58.681 59.018 -0.277 0.000 1.686 78 C CB -2.445 25.227 27.740 -0.113 0.000 1.530 78 C HN 0.537 nan 8.230 nan 0.000 0.607 79 H N -0.203 118.821 119.070 -0.077 0.000 2.806 79 H HA -0.165 4.391 4.556 -0.000 0.000 0.303 79 H C 0.576 175.883 175.328 -0.035 0.000 1.089 79 H CA 1.382 57.386 56.048 -0.074 0.000 1.165 79 H CB -2.071 27.654 29.762 -0.062 0.000 1.350 79 H HN 0.745 nan 8.280 nan 0.000 0.373 80 S N 1.523 117.258 115.700 0.059 0.000 2.533 80 S HA 0.149 4.619 4.470 -0.000 0.000 0.282 80 S C 1.399 176.052 174.600 0.089 0.000 1.304 80 S CA -0.670 57.571 58.200 0.070 0.000 1.063 80 S CB 1.059 64.299 63.200 0.066 0.000 0.881 80 S HN 0.240 nan 8.310 nan 0.000 0.493 81 R N 1.955 122.504 120.500 0.083 0.000 2.547 81 R HA 0.193 4.533 4.340 -0.000 0.000 0.258 81 R C -0.276 176.093 176.300 0.115 0.000 1.115 81 R CA 0.073 56.228 56.100 0.092 0.000 1.152 81 R CB -0.788 29.552 30.300 0.067 0.000 1.221 81 R HN 0.649 nan 8.270 nan 0.000 0.539 82 E N 1.430 121.708 120.200 0.129 0.000 2.102 82 E HA 0.269 4.619 4.350 -0.000 0.000 0.263 82 E C -0.667 176.043 176.600 0.183 0.000 0.894 82 E CA -0.377 56.103 56.400 0.134 0.000 0.746 82 E CB 1.000 30.758 29.700 0.097 0.000 1.129 82 E HN 0.062 nan 8.360 nan 0.000 0.416 83 N N 1.549 120.376 118.700 0.212 0.000 2.265 83 N HA 0.360 5.100 4.740 -0.000 0.000 0.300 83 N C -1.489 174.129 175.510 0.180 0.000 1.148 83 N CA -0.505 52.702 53.050 0.261 0.000 0.772 83 N CB 2.502 41.257 38.487 0.447 0.000 1.434 83 N HN 0.195 nan 8.380 nan 0.000 0.481 84 V N 3.555 123.510 119.914 0.068 0.000 2.564 84 V HA 0.383 4.503 4.120 -0.000 0.000 0.259 84 V C -1.046 174.848 176.094 -0.333 0.000 0.936 84 V CA -0.635 61.582 62.300 -0.139 0.000 0.867 84 V CB -0.819 30.924 31.823 -0.132 0.000 1.076 84 V HN 0.566 nan 8.190 nan 0.000 0.476 85 F N 5.104 124.795 119.950 -0.432 0.000 2.362 85 F HA 0.970 5.497 4.527 -0.000 0.000 0.311 85 F C -0.228 175.307 175.800 -0.442 0.000 1.161 85 F CA -0.497 57.094 58.000 -0.682 0.000 1.085 85 F CB 0.590 38.974 39.000 -1.026 0.000 1.311 85 F HN 0.372 nan 8.300 nan 0.000 0.524 86 F N -2.285 117.604 119.950 -0.102 0.000 3.698 86 F HA 0.618 5.145 4.527 -0.000 0.000 0.330 86 F C -1.426 174.311 175.800 -0.105 0.000 1.176 86 F CA -1.923 55.988 58.000 -0.148 0.000 0.899 86 F CB 0.203 39.087 39.000 -0.193 0.000 1.645 86 F HN 0.521 nan 8.300 nan 0.000 0.522 87 Q N -0.463 119.372 119.800 0.059 0.000 2.587 87 Q HA 0.461 4.801 4.340 -0.000 0.000 0.293 87 Q C -0.990 174.665 176.000 -0.573 0.000 1.083 87 Q CA -1.369 54.342 55.803 -0.154 0.000 0.792 87 Q CB 2.377 31.067 28.738 -0.079 0.000 1.484 87 Q HN 0.695 nan 8.270 nan 0.000 0.446 88 S N 1.201 116.596 115.700 -0.509 0.000 2.811 88 S HA -0.076 4.394 4.470 -0.000 0.000 0.325 88 S C 0.712 175.038 174.600 -0.456 0.000 1.224 88 S CA 0.043 57.908 58.200 -0.558 0.000 1.125 88 S CB 0.191 63.260 63.200 -0.219 0.000 0.867 88 S HN 0.373 nan 8.310 nan 0.000 0.512 89 Q N 2.864 122.331 119.800 -0.555 0.000 2.515 89 Q HA -0.024 4.316 4.340 -0.000 0.000 0.214 89 Q C 0.608 176.460 176.000 -0.246 0.000 0.971 89 Q CA 0.381 55.935 55.803 -0.414 0.000 0.952 89 Q CB -0.206 28.259 28.738 -0.454 0.000 0.999 89 Q HN 0.790 nan 8.270 nan 0.000 0.524 90 Q N 1.693 121.369 119.800 -0.207 0.000 2.389 90 Q HA 0.066 4.406 4.340 -0.000 0.000 0.244 90 Q C -0.430 175.509 176.000 -0.102 0.000 1.056 90 Q CA -0.403 55.329 55.803 -0.120 0.000 0.908 90 Q CB 0.528 29.217 28.738 -0.081 0.000 1.273 90 Q HN -0.113 nan 8.270 nan 0.000 0.471 91 R N 3.837 124.284 120.500 -0.088 0.000 4.576 91 R HA 0.161 4.501 4.340 -0.000 0.000 0.185 91 R C -0.290 175.983 176.300 -0.046 0.000 1.837 91 R CA 0.154 56.212 56.100 -0.071 0.000 1.520 91 R CB -0.807 29.453 30.300 -0.067 0.000 1.403 91 R HN 0.517 nan 8.270 nan 0.000 0.831 92 R N 1.225 121.702 120.500 -0.039 0.000 2.778 92 R HA 0.177 4.517 4.340 -0.000 0.000 0.277 92 R C 1.127 177.415 176.300 -0.019 0.000 0.977 92 R CA -0.710 55.376 56.100 -0.023 0.000 0.950 92 R CB 1.153 31.444 30.300 -0.015 0.000 1.165 92 R HN 0.052 nan 8.270 nan 0.000 0.474 93 K N 2.050 122.443 120.400 -0.012 0.000 2.002 93 K HA -0.163 4.157 4.320 -0.000 0.000 0.209 93 K C 0.738 177.335 176.600 -0.004 0.000 1.048 93 K CA 1.779 58.060 56.287 -0.009 0.000 0.930 93 K CB -0.443 32.054 32.500 -0.006 0.000 0.714 93 K HN 0.696 nan 8.250 nan 0.000 0.438 94 D N 1.378 121.777 120.400 -0.001 0.000 2.351 94 D HA -0.069 4.571 4.640 -0.000 0.000 0.216 94 D C 0.073 176.378 176.300 0.009 0.000 0.968 94 D CA 0.337 54.340 54.000 0.005 0.000 0.899 94 D CB -0.874 39.930 40.800 0.006 0.000 0.907 94 D HN 0.070 nan 8.370 nan 0.000 0.514 95 T N 1.230 115.786 114.554 0.003 0.000 2.934 95 T HA 0.081 4.431 4.350 -0.000 0.000 0.321 95 T C 0.724 175.436 174.700 0.020 0.000 1.080 95 T CA 0.292 62.397 62.100 0.008 0.000 1.132 95 T CB 0.841 69.701 68.868 -0.014 0.000 1.039 95 T HN 0.339 nan 8.240 nan 0.000 0.543 96 S N 2.195 117.920 115.700 0.041 0.000 2.693 96 S HA 0.453 4.923 4.470 -0.000 0.000 0.276 96 S C 0.415 175.054 174.600 0.065 0.000 1.192 96 S CA -0.999 57.233 58.200 0.054 0.000 0.994 96 S CB 0.758 63.999 63.200 0.069 0.000 1.012 96 S HN 0.627 nan 8.310 nan 0.000 0.550 97 M N 2.283 121.924 119.600 0.067 0.000 3.007 97 M HA 0.288 4.768 4.480 -0.000 0.000 0.288 97 M C -0.921 175.446 176.300 0.111 0.000 1.246 97 M CA -0.294 55.050 55.300 0.074 0.000 1.040 97 M CB 0.316 32.948 32.600 0.053 0.000 1.254 97 M HN 0.354 nan 8.290 nan 0.000 0.517 98 V N 1.456 121.471 119.914 0.168 0.000 2.686 98 V HA 0.377 4.497 4.120 -0.000 0.000 0.295 98 V C 0.346 176.642 176.094 0.337 0.000 1.057 98 V CA -0.607 61.821 62.300 0.214 0.000 1.012 98 V CB 1.698 33.642 31.823 0.201 0.000 1.006 98 V HN 0.423 nan 8.190 nan 0.000 0.477 99 L N 3.464 124.855 121.223 0.280 0.000 2.360 99 L HA 0.576 4.916 4.340 -0.000 0.000 0.271 99 L C -1.037 176.098 176.870 0.442 0.000 1.057 99 L CA -0.376 54.617 54.840 0.254 0.000 0.803 99 L CB 1.024 42.941 42.059 -0.236 0.000 1.207 99 L HN 0.414 nan 8.230 nan 0.000 0.445 100 F N 1.099 121.019 119.950 -0.050 0.000 2.493 100 F HA 0.557 5.084 4.527 -0.000 0.000 0.329 100 F C -0.245 175.357 175.800 -0.331 0.000 1.126 100 F CA -0.900 57.121 58.000 0.036 0.000 0.937 100 F CB 1.409 40.609 39.000 0.333 0.000 1.146 100 F HN 0.073 nan 8.300 nan 0.000 0.442 101 F N 1.626 121.310 119.950 -0.444 0.000 2.523 101 F HA 0.798 5.325 4.527 -0.000 0.000 0.329 101 F C -0.264 175.255 175.800 -0.468 0.000 1.061 101 F CA -1.606 56.050 58.000 -0.574 0.000 0.967 101 F CB 1.529 39.879 39.000 -1.083 0.000 1.218 101 F HN 0.002 nan 8.300 nan 0.000 0.480 102 V N 1.337 121.214 119.914 -0.061 0.000 2.524 102 V HA 0.189 4.308 4.120 -0.000 0.000 0.297 102 V C -0.597 175.586 176.094 0.148 0.000 1.035 102 V CA -1.119 61.196 62.300 0.025 0.000 0.867 102 V CB 1.709 33.488 31.823 -0.074 0.000 1.004 102 V HN 1.008 nan 8.190 nan 0.000 0.426 103 C N 5.866 125.320 119.300 0.257 0.000 2.634 103 C HA 0.233 4.692 4.460 -0.000 0.000 0.418 103 C C 1.806 176.877 174.990 0.136 0.000 1.373 103 C CA -0.002 59.157 59.018 0.235 0.000 1.756 103 C CB -0.762 27.118 27.740 0.234 0.000 2.589 103 C HN 0.896 nan 8.230 nan 0.000 0.602 104 L N 4.447 125.736 121.223 0.110 0.000 2.558 104 L HA 0.105 4.445 4.340 -0.000 0.000 0.225 104 L C 1.488 178.395 176.870 0.062 0.000 1.128 104 L CA 0.588 55.471 54.840 0.072 0.000 0.868 104 L CB -0.313 41.783 42.059 0.062 0.000 1.006 104 L HN 0.701 nan 8.230 nan 0.000 0.454 105 S N -0.606 115.135 115.700 0.069 0.000 2.383 105 S HA 0.245 4.715 4.470 -0.000 0.000 0.227 105 S C 0.442 175.069 174.600 0.044 0.000 1.261 105 S CA -0.004 58.225 58.200 0.048 0.000 1.262 105 S CB 0.286 63.510 63.200 0.041 0.000 0.992 105 S HN 0.610 nan 8.310 nan 0.000 0.491 106 C N -1.913 117.421 119.300 0.056 0.000 6.170 106 C HA 0.065 4.525 4.460 -0.000 0.000 0.216 106 C C 0.327 175.369 174.990 0.086 0.000 0.605 106 C CA 0.279 59.330 59.018 0.055 0.000 2.348 106 C CB -0.970 26.793 27.740 0.039 0.000 1.326 106 C HN 0.603 nan 8.230 nan 0.000 0.329 107 S N 0.762 116.533 115.700 0.117 0.000 3.909 107 S HA -0.126 4.344 4.470 -0.000 0.000 0.326 107 S C -0.495 174.220 174.600 0.191 0.000 1.083 107 S CA 1.091 59.368 58.200 0.128 0.000 0.939 107 S CB -2.170 61.085 63.200 0.092 0.000 0.886 107 S HN 1.551 nan 8.310 nan 0.000 0.496 108 H N 1.312 120.458 119.070 0.127 0.000 2.640 108 H HA 0.544 5.100 4.556 -0.000 0.000 0.297 108 H C 0.209 175.702 175.328 0.275 0.000 1.073 108 H CA -0.684 55.459 56.048 0.159 0.000 1.305 108 H CB 0.162 29.988 29.762 0.106 0.000 1.404 108 H HN 0.456 nan 8.280 nan 0.000 0.459 109 I N 8.522 129.039 120.570 -0.089 0.000 2.357 109 I HA 0.029 4.199 4.170 -0.000 0.000 0.300 109 I C -0.242 175.740 176.117 -0.225 0.000 1.159 109 I CA 0.075 61.327 61.300 -0.081 0.000 1.339 109 I CB -0.995 37.045 38.000 0.067 0.000 1.458 109 I HN 0.427 nan 8.210 nan 0.000 0.577 110 F N 3.360 123.101 119.950 -0.349 0.000 2.541 110 F HA 0.777 5.304 4.527 -0.000 0.000 0.331 110 F C 0.120 175.859 175.800 -0.102 0.000 1.057 110 F CA -0.635 57.186 58.000 -0.298 0.000 0.975 110 F CB 0.975 39.791 39.000 -0.307 0.000 1.246 110 F HN -0.034 nan 8.300 nan 0.000 0.484 111 T N -0.315 114.204 114.554 -0.058 0.000 2.905 111 T HA 0.376 4.726 4.350 -0.000 0.000 0.283 111 T C 0.309 174.986 174.700 -0.038 0.000 1.031 111 T CA -0.128 61.905 62.100 -0.112 0.000 1.002 111 T CB 1.470 70.170 68.868 -0.281 0.000 1.200 111 T HN 0.765 nan 8.240 nan 0.000 0.560 112 S N -0.490 115.243 115.700 0.055 0.000 2.650 112 S HA 0.223 4.693 4.470 -0.000 0.000 0.240 112 S C 0.038 174.655 174.600 0.030 0.000 1.007 112 S CA -0.521 57.703 58.200 0.040 0.000 0.984 112 S CB 0.009 63.314 63.200 0.176 0.000 0.910 112 S HN 0.592 nan 8.310 nan 0.000 0.509 113 D N 2.061 122.464 120.400 0.005 0.000 2.399 113 D HA 0.167 4.807 4.640 -0.000 0.000 0.241 113 D C -0.048 176.253 176.300 0.002 0.000 1.133 113 D CA 0.585 54.587 54.000 0.003 0.000 0.890 113 D CB 0.798 41.586 40.800 -0.021 0.000 1.201 113 D HN 0.366 nan 8.370 nan 0.000 0.432 114 Q N 1.762 121.566 119.800 0.007 0.000 2.139 114 Q HA 0.177 4.517 4.340 -0.000 0.000 0.301 114 Q C 0.264 176.267 176.000 0.005 0.000 0.874 114 Q CA -0.154 55.651 55.803 0.004 0.000 1.116 114 Q CB 0.940 29.681 28.738 0.005 0.000 1.278 114 Q HN 0.322 nan 8.270 nan 0.000 0.426 115 K N -0.993 119.411 120.400 0.006 0.000 2.645 115 K HA 0.219 4.539 4.320 -0.000 0.000 0.203 115 K C -0.083 176.521 176.600 0.005 0.000 1.653 115 K CA 0.084 56.376 56.287 0.007 0.000 1.138 115 K CB 1.017 33.523 32.500 0.011 0.000 1.515 115 K HN 0.064 nan 8.250 nan 0.000 0.592 116 N N 0.908 119.610 118.700 0.003 0.000 2.509 116 N HA 0.346 5.086 4.740 -0.000 0.000 0.280 116 N C -1.488 174.018 175.510 -0.006 0.000 1.306 116 N CA -0.561 52.490 53.050 0.001 0.000 0.782 116 N CB 2.041 40.530 38.487 0.003 0.000 1.493 116 N HN -0.200 nan 8.380 nan 0.000 0.498 117 K N 0.909 121.306 120.400 -0.004 0.000 2.541 117 K HA 0.455 4.775 4.320 -0.000 0.000 0.250 117 K C -0.729 175.869 176.600 -0.003 0.000 0.950 117 K CA -0.354 55.930 56.287 -0.004 0.000 0.805 117 K CB 2.433 34.935 32.500 0.004 0.000 1.166 117 K HN 0.298 nan 8.250 nan 0.000 0.430 118 R N 0.382 120.873 120.500 -0.014 0.000 2.828 118 R HA 0.514 4.854 4.340 -0.000 0.000 0.264 118 R C 0.010 176.320 176.300 0.017 0.000 1.022 118 R CA -0.693 55.404 56.100 -0.005 0.000 1.021 118 R CB 1.621 31.902 30.300 -0.032 0.000 1.163 118 R HN 0.570 nan 8.270 nan 0.000 0.494 119 T N 0.346 114.921 114.554 0.036 0.000 3.003 119 T HA 0.103 4.453 4.350 -0.000 0.000 0.261 119 T C -0.132 174.612 174.700 0.074 0.000 1.003 119 T CA -0.034 62.103 62.100 0.062 0.000 0.917 119 T CB 0.473 69.375 68.868 0.057 0.000 1.084 119 T HN 0.343 nan 8.240 nan 0.000 0.522 120 Q N 0.000 119.839 119.800 0.065 0.000 2.315 120 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 120 Q CA 0.000 55.858 55.803 0.091 0.000 1.022 120 Q CB 0.000 28.797 28.738 0.099 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481