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 3i1s_1_L DATA FIRST_RESID 1 DATA SEQUENCE ATVNQLVRKP RARKVAKSNV PALEACPQKR GVCTRVYTTT PKKPNSALRK DATA SEQUENCE VCRVRLTNGF EVTSYIGGEG HNLQEHSVIL IRGGRVKDLP GVRYHTVRGA DATA SEQUENCE LDCSGVKDRK QARSKYGVKR PKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 T N 0.736 115.290 114.554 -0.000 0.000 2.868 2 T HA 0.419 4.769 4.350 -0.000 0.000 0.292 2 T C 1.957 176.657 174.700 -0.000 0.000 1.028 2 T CA -0.079 62.020 62.100 -0.000 0.000 1.059 2 T CB 1.318 70.186 68.868 -0.000 0.000 0.991 2 T HN 1.269 nan 8.240 nan 0.000 0.531 3 V N 0.140 120.054 119.914 -0.000 0.000 2.261 3 V HA -0.178 3.942 4.120 -0.000 0.000 0.246 3 V C 2.407 178.501 176.094 0.000 0.000 1.047 3 V CA 1.565 63.865 62.300 -0.000 0.000 1.015 3 V CB -1.040 30.783 31.823 -0.000 0.000 0.642 3 V HN 0.784 nan 8.190 nan 0.000 0.446 4 N N 0.546 119.246 118.700 0.000 0.000 2.036 4 N HA -0.296 4.444 4.740 -0.000 0.000 0.195 4 N C 2.078 177.588 175.510 0.000 0.000 1.037 4 N CA 2.468 55.518 53.050 0.000 0.000 0.855 4 N CB -0.456 38.031 38.487 0.000 0.000 1.033 4 N HN 0.712 nan 8.380 nan 0.000 0.423 5 Q N 0.307 120.107 119.800 0.000 0.000 2.142 5 Q HA -0.133 4.207 4.340 -0.000 0.000 0.213 5 Q C 2.217 178.217 176.000 0.000 0.000 1.004 5 Q CA 1.776 57.579 55.803 0.000 0.000 0.883 5 Q CB -0.234 28.504 28.738 0.000 0.000 0.939 5 Q HN 0.429 nan 8.270 nan 0.000 0.413 6 L N -1.224 119.999 121.223 0.000 0.000 2.179 6 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 6 L C 2.123 178.993 176.870 0.000 0.000 1.096 6 L CA 0.326 55.166 54.840 0.000 0.000 0.779 6 L CB -0.064 41.995 42.059 0.000 0.000 0.922 6 L HN 0.133 nan 8.230 nan 0.000 0.443 7 V N -0.384 119.531 119.914 0.000 0.000 2.469 7 V HA -0.293 3.827 4.120 -0.000 0.000 0.251 7 V C 2.550 178.644 176.094 0.000 0.000 1.064 7 V CA 1.500 63.800 62.300 0.000 0.000 1.066 7 V CB -0.688 31.136 31.823 0.000 0.000 0.667 7 V HN 0.366 nan 8.190 nan 0.000 0.461 8 R N 1.183 121.683 120.500 0.000 0.000 2.127 8 R HA -0.060 4.280 4.340 -0.000 0.000 0.219 8 R C 0.597 176.898 176.300 0.001 0.000 1.133 8 R CA 1.369 57.469 56.100 0.000 0.000 0.890 8 R CB -0.175 30.126 30.300 0.000 0.000 0.804 8 R HN 0.423 nan 8.270 nan 0.000 0.443 9 K N 1.380 121.780 120.400 0.001 0.000 2.213 9 K HA 0.320 4.640 4.320 -0.000 0.000 0.270 9 K C -2.385 174.215 176.600 0.000 0.000 1.002 9 K CA -2.006 54.282 56.287 0.001 0.000 0.868 9 K CB 1.444 33.945 32.500 0.001 0.000 1.093 9 K HN 0.157 nan 8.250 nan 0.000 0.454 10 P HA 0.200 nan 4.420 nan 0.000 0.276 10 P C -0.612 176.688 177.300 0.000 0.000 1.252 10 P CA -0.679 62.421 63.100 0.000 0.000 0.802 10 P CB 0.700 32.400 31.700 0.001 0.000 1.035 11 R N 0.408 120.908 120.500 0.000 0.000 2.698 11 R HA 0.301 4.641 4.340 -0.000 0.000 0.266 11 R C 0.225 176.525 176.300 0.000 0.000 1.026 11 R CA 0.106 56.206 56.100 -0.000 0.000 1.102 11 R CB -0.578 29.722 30.300 -0.000 0.000 0.978 11 R HN 0.557 nan 8.270 nan 0.000 0.436 12 A N 3.913 126.733 122.820 0.000 0.000 2.508 12 A HA 0.267 4.587 4.320 -0.000 0.000 0.336 12 A C 0.219 177.803 177.584 -0.000 0.000 1.360 12 A CA -0.645 51.392 52.037 0.000 0.000 0.841 12 A CB 0.287 19.288 19.000 0.000 0.000 1.136 12 A HN 0.633 nan 8.150 nan 0.000 0.489 13 R N 2.203 122.703 120.500 -0.000 0.000 2.298 13 R HA 0.355 4.695 4.340 -0.000 0.000 0.310 13 R C -0.116 176.184 176.300 -0.000 0.000 1.068 13 R CA -0.253 55.847 56.100 -0.001 0.000 0.957 13 R CB 0.492 30.792 30.300 -0.001 0.000 1.003 13 R HN 0.682 nan 8.270 nan 0.000 0.454 14 K N 2.550 122.949 120.400 -0.001 0.000 2.110 14 K HA 0.309 4.628 4.320 -0.000 0.000 0.263 14 K C -0.606 175.993 176.600 -0.001 0.000 0.975 14 K CA -0.980 55.307 56.287 -0.000 0.000 0.895 14 K CB 1.748 34.248 32.500 -0.000 0.000 1.060 14 K HN 0.293 nan 8.250 nan 0.000 0.448 15 V N 0.651 120.565 119.914 0.000 0.000 2.427 15 V HA 0.479 4.599 4.120 -0.000 0.000 0.268 15 V C 0.565 176.658 176.094 -0.001 0.000 1.046 15 V CA -0.854 61.446 62.300 -0.000 0.000 0.970 15 V CB -0.124 31.700 31.823 0.001 0.000 1.001 15 V HN 0.935 nan 8.190 nan 0.000 0.476 16 A N 5.233 128.051 122.820 -0.003 0.000 2.492 16 A HA 0.372 4.692 4.320 -0.000 0.000 0.236 16 A C 0.626 178.206 177.584 -0.006 0.000 1.078 16 A CA -0.155 51.878 52.037 -0.005 0.000 0.773 16 A CB 0.098 19.093 19.000 -0.008 0.000 1.023 16 A HN 1.112 nan 8.150 nan 0.000 0.504 17 K N 1.051 121.446 120.400 -0.008 0.000 2.156 17 K HA 0.506 4.826 4.320 -0.000 0.000 0.271 17 K C -0.033 176.557 176.600 -0.016 0.000 0.995 17 K CA -0.225 56.056 56.287 -0.009 0.000 0.890 17 K CB 1.264 33.759 32.500 -0.008 0.000 1.073 17 K HN 0.389 nan 8.250 nan 0.000 0.454 18 S N 1.220 116.909 115.700 -0.017 0.000 2.560 18 S HA -0.045 4.425 4.470 -0.000 0.000 0.284 18 S C 0.707 175.285 174.600 -0.036 0.000 1.327 18 S CA -0.450 57.735 58.200 -0.025 0.000 1.055 18 S CB -0.152 63.034 63.200 -0.024 0.000 0.868 18 S HN 0.890 nan 8.310 nan 0.000 0.506 19 N N 2.057 120.728 118.700 -0.047 0.000 2.336 19 N HA 0.039 4.779 4.740 -0.000 0.000 0.189 19 N C 0.213 175.656 175.510 -0.113 0.000 1.113 19 N CA 0.138 53.145 53.050 -0.071 0.000 0.858 19 N CB 0.121 38.565 38.487 -0.072 0.000 0.970 19 N HN 0.381 nan 8.380 nan 0.000 0.471 20 V N -2.789 117.077 119.914 -0.080 0.000 2.724 20 V HA 0.378 4.498 4.120 -0.000 0.000 0.341 20 V C -2.950 173.168 176.094 0.040 0.000 1.254 20 V CA -1.569 60.698 62.300 -0.055 0.000 1.261 20 V CB 0.274 32.075 31.823 -0.037 0.000 1.445 20 V HN -0.024 nan 8.190 nan 0.000 0.652 21 P HA 0.424 nan 4.420 nan 0.000 0.263 21 P C 0.522 177.615 177.300 -0.345 0.000 1.345 21 P CA 1.365 64.390 63.100 -0.124 0.000 1.119 21 P CB 1.106 32.749 31.700 -0.094 0.000 1.363 22 A N 3.104 125.685 122.820 -0.398 0.000 2.031 22 A HA 0.010 4.330 4.320 -0.000 0.000 0.159 22 A C 1.366 178.739 177.584 -0.351 0.000 2.021 22 A CA -0.047 51.490 52.037 -0.834 0.000 1.557 22 A CB -0.786 17.805 19.000 -0.680 0.000 1.617 22 A HN 0.328 nan 8.150 nan 0.000 0.297 23 L N 1.107 122.239 121.223 -0.151 0.000 2.492 23 L HA 0.167 4.507 4.340 -0.000 0.000 0.223 23 L C 0.080 176.937 176.870 -0.022 0.000 1.132 23 L CA 0.829 55.635 54.840 -0.056 0.000 0.850 23 L CB -0.380 41.687 42.059 0.013 0.000 0.966 23 L HN 0.454 nan 8.230 nan 0.000 0.454 24 E N 0.093 120.274 120.200 -0.032 0.000 2.222 24 E HA -0.312 4.038 4.350 -0.000 0.000 0.189 24 E C 0.915 177.521 176.600 0.009 0.000 1.415 24 E CA 0.181 56.583 56.400 0.002 0.000 0.689 24 E CB -1.304 28.419 29.700 0.038 0.000 1.107 24 E HN 0.528 nan 8.360 nan 0.000 0.350 25 A N -1.926 120.897 122.820 0.006 0.000 3.132 25 A HA -0.333 3.987 4.320 -0.000 0.000 0.266 25 A C 0.675 178.265 177.584 0.010 0.000 1.216 25 A CA 1.442 53.484 52.037 0.008 0.000 0.985 25 A CB -2.179 16.826 19.000 0.009 0.000 1.102 25 A HN 0.647 nan 8.150 nan 0.000 0.833 26 C N 0.603 119.909 119.300 0.011 0.000 2.365 26 C HA 0.544 5.004 4.460 -0.000 0.000 0.351 26 C C 0.389 175.387 174.990 0.014 0.000 1.240 26 C CA -0.581 58.444 59.018 0.011 0.000 2.062 26 C CB 0.906 28.652 27.740 0.010 0.000 2.387 26 C HN 0.589 nan 8.230 nan 0.000 0.537 27 P HA -0.140 nan 4.420 nan 0.000 0.214 27 P C 0.043 177.355 177.300 0.020 0.000 1.163 27 P CA 1.900 65.008 63.100 0.014 0.000 0.889 27 P CB 0.236 31.941 31.700 0.008 0.000 0.790 28 Q N -2.041 117.768 119.800 0.015 0.000 2.687 28 Q HA 0.563 4.903 4.340 -0.000 0.000 0.305 28 Q C -0.679 175.321 176.000 0.000 0.000 1.006 28 Q CA -0.873 54.939 55.803 0.014 0.000 0.763 28 Q CB 1.681 30.428 28.738 0.015 0.000 1.506 28 Q HN -0.181 nan 8.270 nan 0.000 0.459 29 K N 0.318 120.712 120.400 -0.011 0.000 2.512 29 K HA 0.484 4.804 4.320 -0.000 0.000 0.263 29 K C -1.156 175.432 176.600 -0.020 0.000 0.966 29 K CA -0.735 55.540 56.287 -0.021 0.000 0.851 29 K CB 3.030 35.504 32.500 -0.044 0.000 1.395 29 K HN 0.658 nan 8.250 nan 0.000 0.440 30 R N 0.114 120.605 120.500 -0.016 0.000 2.368 30 R HA 0.538 4.878 4.340 -0.000 0.000 0.302 30 R C -0.257 176.029 176.300 -0.023 0.000 1.002 30 R CA -0.335 55.756 56.100 -0.014 0.000 0.929 30 R CB 1.027 31.323 30.300 -0.006 0.000 1.073 30 R HN 0.715 nan 8.270 nan 0.000 0.464 31 G N 1.530 110.314 108.800 -0.026 0.000 2.416 31 G HA2 0.346 4.306 3.960 -0.000 0.000 0.329 31 G HA3 0.346 4.306 3.960 -0.000 0.000 0.329 31 G C 0.389 175.269 174.900 -0.034 0.000 1.173 31 G CA -0.694 44.384 45.100 -0.037 0.000 0.929 31 G HN 0.490 nan 8.290 nan 0.000 0.475 32 V N 0.919 120.807 119.914 -0.043 0.000 2.788 32 V HA 0.019 4.139 4.120 -0.000 0.000 0.251 32 V C 1.467 177.512 176.094 -0.083 0.000 1.068 32 V CA 0.947 63.217 62.300 -0.050 0.000 1.090 32 V CB -0.682 31.109 31.823 -0.053 0.000 0.710 32 V HN 1.303 nan 8.190 nan 0.000 0.467 33 C N 1.465 120.712 119.300 -0.088 0.000 2.157 33 C HA -0.191 4.269 4.460 -0.000 0.000 0.262 33 C C 1.209 176.105 174.990 -0.156 0.000 0.824 33 C CA 0.357 59.313 59.018 -0.103 0.000 2.971 33 C CB -1.914 25.777 27.740 -0.082 0.000 1.707 33 C HN 0.672 nan 8.230 nan 0.000 0.332 34 T N 5.954 120.420 114.554 -0.146 0.000 3.875 34 T HA 0.282 4.632 4.350 -0.000 0.000 0.189 34 T C 0.838 175.426 174.700 -0.187 0.000 0.742 34 T CA 0.499 62.494 62.100 -0.174 0.000 2.566 34 T CB 0.006 68.797 68.868 -0.128 0.000 1.859 34 T HN 0.816 nan 8.240 nan 0.000 0.318 35 R N 1.898 122.270 120.500 -0.214 0.000 2.486 35 R HA 0.493 4.833 4.340 -0.000 0.000 0.286 35 R C -0.588 175.502 176.300 -0.351 0.000 0.999 35 R CA -0.825 55.075 56.100 -0.333 0.000 0.993 35 R CB 0.691 30.679 30.300 -0.521 0.000 1.084 35 R HN 0.423 nan 8.270 nan 0.000 0.487 36 V N 0.541 120.261 119.914 -0.323 0.000 2.218 36 V HA 0.396 4.516 4.120 -0.000 0.000 0.261 36 V C -0.111 175.908 176.094 -0.126 0.000 1.142 36 V CA -0.865 61.330 62.300 -0.175 0.000 0.965 36 V CB -0.914 30.879 31.823 -0.050 0.000 1.190 36 V HN 0.502 nan 8.190 nan 0.000 0.478 37 Y N 2.353 122.645 120.300 -0.014 0.000 2.340 37 Y HA 0.625 5.175 4.550 -0.000 0.000 0.327 37 Y C 1.237 177.126 175.900 -0.018 0.000 1.321 37 Y CA -0.324 57.769 58.100 -0.012 0.000 1.433 37 Y CB 2.038 40.486 38.460 -0.020 0.000 1.373 37 Y HN 0.634 nan 8.280 nan 0.000 0.538 38 T N -1.410 113.266 114.554 0.203 0.000 3.135 38 T HA 0.237 4.587 4.350 -0.000 0.000 0.357 38 T C -0.604 174.108 174.700 0.020 0.000 1.112 38 T CA -0.930 61.213 62.100 0.073 0.000 1.290 38 T CB -0.004 68.901 68.868 0.062 0.000 1.018 38 T HN 0.664 nan 8.240 nan 0.000 0.527 39 T N 0.504 115.054 114.554 -0.006 0.000 2.918 39 T HA 0.641 4.991 4.350 -0.000 0.000 0.283 39 T C 0.510 175.201 174.700 -0.016 0.000 1.001 39 T CA -0.341 61.737 62.100 -0.036 0.000 1.041 39 T CB 1.233 70.073 68.868 -0.047 0.000 1.028 39 T HN 0.805 nan 8.240 nan 0.000 0.511 40 T N 1.212 115.756 114.554 -0.016 0.000 2.882 40 T HA 0.555 4.905 4.350 -0.000 0.000 0.287 40 T C -2.257 172.446 174.700 0.006 0.000 0.992 40 T CA -1.597 60.503 62.100 -0.000 0.000 1.076 40 T CB 0.554 69.421 68.868 -0.002 0.000 0.961 40 T HN 0.663 nan 8.240 nan 0.000 0.490 41 P HA 0.168 nan 4.420 nan 0.000 0.271 41 P C 0.183 177.493 177.300 0.017 0.000 1.233 41 P CA -0.581 62.536 63.100 0.029 0.000 0.789 41 P CB 0.806 32.532 31.700 0.044 0.000 0.951 42 K N 0.793 121.203 120.400 0.017 0.000 2.545 42 K HA -0.000 4.320 4.320 -0.000 0.000 0.269 42 K C 0.433 177.040 176.600 0.011 0.000 1.071 42 K CA -0.084 56.210 56.287 0.010 0.000 0.919 42 K CB 0.059 32.565 32.500 0.009 0.000 1.169 42 K HN 0.328 nan 8.250 nan 0.000 0.493 43 K N -1.398 119.007 120.400 0.008 0.000 1.903 43 K HA -0.173 4.147 4.320 -0.000 0.000 0.489 43 K C -1.851 174.754 176.600 0.009 0.000 1.748 43 K CA 1.058 57.350 56.287 0.008 0.000 0.898 43 K CB -2.208 30.298 32.500 0.010 0.000 1.381 43 K HN 0.639 nan 8.250 nan 0.000 0.745 44 P HA -0.043 nan 4.420 nan 0.000 0.237 44 P C -0.235 177.072 177.300 0.013 0.000 1.178 44 P CA 0.649 63.755 63.100 0.009 0.000 0.766 44 P CB 0.063 31.768 31.700 0.008 0.000 0.876 45 N N 0.757 119.467 118.700 0.017 0.000 2.430 45 N HA 0.086 4.825 4.740 -0.000 0.000 0.265 45 N C -0.248 175.275 175.510 0.022 0.000 1.100 45 N CA 0.290 53.353 53.050 0.022 0.000 0.961 45 N CB 0.812 39.317 38.487 0.030 0.000 1.075 45 N HN -0.100 nan 8.380 nan 0.000 0.478 46 S N 1.248 116.961 115.700 0.021 0.000 2.434 46 S HA 0.695 5.165 4.470 -0.000 0.000 0.318 46 S C -0.519 174.096 174.600 0.025 0.000 1.062 46 S CA -0.477 57.734 58.200 0.019 0.000 1.116 46 S CB -0.209 63.000 63.200 0.014 0.000 0.977 46 S HN 0.700 nan 8.310 nan 0.000 0.480 47 A N 3.737 126.574 122.820 0.028 0.000 2.524 47 A HA 0.787 5.107 4.320 -0.000 0.000 0.303 47 A C -1.856 175.746 177.584 0.030 0.000 1.195 47 A CA -0.898 51.160 52.037 0.034 0.000 0.651 47 A CB 0.735 19.766 19.000 0.051 0.000 1.323 47 A HN 1.114 nan 8.150 nan 0.000 0.479 48 L N -1.888 119.355 121.223 0.033 0.000 2.529 48 L HA 0.789 5.129 4.340 -0.000 0.000 0.258 48 L C -0.398 176.485 176.870 0.022 0.000 1.032 48 L CA -0.790 54.064 54.840 0.023 0.000 0.899 48 L CB 1.060 43.130 42.059 0.017 0.000 1.174 48 L HN 0.504 nan 8.230 nan 0.000 0.458 49 R N 1.382 121.888 120.500 0.009 0.000 2.774 49 R HA 0.346 4.686 4.340 -0.000 0.000 0.269 49 R C -0.254 175.971 176.300 -0.125 0.000 1.068 49 R CA -0.135 55.937 56.100 -0.047 0.000 1.180 49 R CB 0.344 30.602 30.300 -0.071 0.000 1.077 49 R HN 0.360 nan 8.270 nan 0.000 0.513 50 K N 0.793 121.046 120.400 -0.246 0.000 2.231 50 K HA 0.281 4.601 4.320 -0.000 0.000 0.255 50 K C -0.845 175.531 176.600 -0.374 0.000 1.108 50 K CA -0.149 56.039 56.287 -0.164 0.000 0.997 50 K CB 0.642 33.166 32.500 0.039 0.000 1.549 50 K HN 0.229 nan 8.250 nan 0.000 0.419 51 V N 0.796 120.564 119.914 -0.243 0.000 3.193 51 V HA 0.591 4.711 4.120 -0.000 0.000 0.320 51 V C -0.127 175.910 176.094 -0.094 0.000 1.112 51 V CA -0.955 61.221 62.300 -0.208 0.000 1.026 51 V CB 1.763 33.511 31.823 -0.124 0.000 1.128 51 V HN 0.862 nan 8.190 nan 0.000 0.452 52 C N 1.396 120.656 119.300 -0.067 0.000 3.181 52 C HA 0.778 5.238 4.460 -0.000 0.000 0.362 52 C C -0.797 174.170 174.990 -0.038 0.000 1.125 52 C CA -1.009 57.969 59.018 -0.067 0.000 1.265 52 C CB 1.448 29.119 27.740 -0.116 0.000 1.632 52 C HN 0.940 nan 8.230 nan 0.000 0.525 53 R N 2.081 122.551 120.500 -0.050 0.000 2.438 53 R HA 0.792 5.132 4.340 -0.000 0.000 0.287 53 R C -0.775 175.488 176.300 -0.061 0.000 1.077 53 R CA -0.094 55.986 56.100 -0.034 0.000 1.034 53 R CB 0.563 30.843 30.300 -0.035 0.000 0.993 53 R HN 0.908 nan 8.270 nan 0.000 0.459 54 V N 4.786 124.672 119.914 -0.047 0.000 2.888 54 V HA 0.496 4.616 4.120 -0.000 0.000 0.309 54 V C -0.481 175.583 176.094 -0.050 0.000 1.114 54 V CA -0.944 61.320 62.300 -0.061 0.000 0.940 54 V CB 2.143 33.928 31.823 -0.063 0.000 1.021 54 V HN 0.707 nan 8.190 nan 0.000 0.426 55 R N 3.412 123.878 120.500 -0.056 0.000 2.287 55 R HA 0.535 4.875 4.340 -0.000 0.000 0.316 55 R C -0.979 175.300 176.300 -0.034 0.000 1.050 55 R CA -0.488 55.587 56.100 -0.041 0.000 0.983 55 R CB 0.617 30.887 30.300 -0.050 0.000 1.140 55 R HN 0.685 nan 8.270 nan 0.000 0.528 56 L N 3.148 124.359 121.223 -0.020 0.000 2.439 56 L HA 0.041 4.381 4.340 -0.000 0.000 0.269 56 L C 1.946 178.814 176.870 -0.002 0.000 1.179 56 L CA 0.041 54.871 54.840 -0.015 0.000 0.828 56 L CB 1.243 43.294 42.059 -0.014 0.000 1.106 56 L HN 0.756 nan 8.230 nan 0.000 0.467 57 T N -0.627 113.925 114.554 -0.005 0.000 2.718 57 T HA -0.268 4.082 4.350 -0.000 0.000 0.266 57 T C 1.258 175.960 174.700 0.004 0.000 1.033 57 T CA 1.947 64.045 62.100 -0.002 0.000 1.151 57 T CB -0.664 68.204 68.868 0.000 0.000 0.853 57 T HN 0.791 nan 8.240 nan 0.000 0.466 58 N N 1.678 120.398 118.700 0.033 0.000 2.494 58 N HA 0.278 5.018 4.740 -0.000 0.000 0.182 58 N C 1.531 177.031 175.510 -0.017 0.000 1.076 58 N CA 1.009 54.090 53.050 0.052 0.000 0.908 58 N CB -0.403 38.173 38.487 0.147 0.000 0.967 58 N HN 0.684 nan 8.380 nan 0.000 0.449 59 G N -1.363 107.411 108.800 -0.044 0.000 2.481 59 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.200 59 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.200 59 G C -0.202 174.585 174.900 -0.188 0.000 1.012 59 G CA -0.449 44.553 45.100 -0.164 0.000 0.676 59 G HN 0.211 nan 8.290 nan 0.000 0.488 60 F N 2.691 122.610 119.950 -0.052 0.000 2.529 60 F HA 0.411 4.938 4.527 -0.000 0.000 0.365 60 F C 1.351 177.110 175.800 -0.069 0.000 1.102 60 F CA 0.735 58.701 58.000 -0.056 0.000 1.271 60 F CB 0.725 39.683 39.000 -0.071 0.000 1.120 60 F HN 0.310 nan 8.300 nan 0.000 0.579 61 E N 2.017 122.295 120.200 0.130 0.000 2.674 61 E HA 0.403 4.753 4.350 -0.000 0.000 0.240 61 E C -0.849 175.791 176.600 0.067 0.000 1.213 61 E CA -0.557 55.877 56.400 0.056 0.000 1.357 61 E CB 0.151 29.865 29.700 0.024 0.000 1.467 61 E HN 0.382 nan 8.360 nan 0.000 0.448 62 V N -0.641 119.300 119.914 0.045 0.000 2.997 62 V HA 0.580 4.700 4.120 -0.000 0.000 0.311 62 V C 0.449 176.565 176.094 0.037 0.000 1.066 62 V CA -0.523 61.808 62.300 0.052 0.000 1.039 62 V CB 1.362 33.186 31.823 0.002 0.000 1.081 62 V HN 0.463 nan 8.190 nan 0.000 0.467 63 T N 0.301 114.907 114.554 0.088 0.000 2.859 63 T HA 0.692 5.042 4.350 -0.000 0.000 0.281 63 T C -0.150 174.616 174.700 0.110 0.000 1.005 63 T CA -0.108 62.032 62.100 0.067 0.000 1.025 63 T CB 1.441 70.346 68.868 0.062 0.000 0.977 63 T HN 1.324 nan 8.240 nan 0.000 0.458 64 S N 1.512 117.250 115.700 0.063 0.000 2.634 64 S HA 0.571 5.041 4.470 -0.000 0.000 0.296 64 S C -1.511 173.106 174.600 0.028 0.000 1.104 64 S CA -0.842 57.410 58.200 0.087 0.000 0.920 64 S CB 1.183 64.442 63.200 0.099 0.000 1.111 64 S HN 0.731 nan 8.310 nan 0.000 0.493 65 Y N 2.374 122.595 120.300 -0.131 0.000 2.304 65 Y HA 0.508 5.058 4.550 0.000 0.000 0.328 65 Y C 0.189 176.094 175.900 0.008 0.000 1.123 65 Y CA -0.450 57.573 58.100 -0.128 0.000 1.218 65 Y CB 0.657 38.883 38.460 -0.390 0.000 1.207 65 Y HN 0.576 nan 8.280 nan 0.000 0.495 66 I N 5.884 126.503 120.570 0.083 0.000 2.410 66 I HA 0.196 4.366 4.170 -0.000 0.000 0.288 66 I C 0.945 177.309 176.117 0.411 0.000 1.106 66 I CA -0.398 60.987 61.300 0.142 0.000 1.389 66 I CB -0.319 37.600 38.000 -0.135 0.000 1.561 66 I HN 0.846 nan 8.210 nan 0.000 0.605 67 G N 2.796 111.997 108.800 0.669 0.000 2.209 67 G HA2 0.380 4.340 3.960 -0.000 0.000 0.271 67 G HA3 0.380 4.340 3.960 -0.000 0.000 0.271 67 G C 0.318 175.470 174.900 0.420 0.000 1.111 67 G CA 0.410 45.815 45.100 0.509 0.000 1.092 67 G HN 0.696 nan 8.290 nan 0.000 0.416 68 G N 1.267 110.345 108.800 0.463 0.000 2.338 68 G HA2 0.383 4.343 3.960 -0.000 0.000 0.295 68 G HA3 0.383 4.343 3.960 -0.000 0.000 0.295 68 G C -0.877 174.166 174.900 0.238 0.000 1.461 68 G CA -0.813 44.521 45.100 0.391 0.000 0.817 68 G HN 0.479 nan 8.290 nan 0.000 0.556 69 E N 0.274 120.543 120.200 0.115 0.000 2.028 69 E HA 0.481 4.831 4.350 -0.000 0.000 0.275 69 E C 0.517 177.153 176.600 0.060 0.000 1.171 69 E CA 0.487 56.925 56.400 0.063 0.000 1.186 69 E CB -0.332 29.362 29.700 -0.010 0.000 1.256 69 E HN 1.880 nan 8.360 nan 0.000 0.474 70 G N 2.643 111.495 108.800 0.087 0.000 3.190 70 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.686 70 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.686 70 G C -0.701 174.243 174.900 0.074 0.000 1.033 70 G CA -0.233 44.885 45.100 0.030 0.000 0.797 70 G HN 0.690 nan 8.290 nan 0.000 0.567 71 H N -0.338 118.759 119.070 0.044 0.000 3.024 71 H HA 0.820 5.376 4.556 -0.000 0.000 0.305 71 H C 0.963 176.309 175.328 0.030 0.000 1.506 71 H CA -0.256 55.819 56.048 0.044 0.000 1.324 71 H CB 0.968 30.760 29.762 0.051 0.000 1.925 71 H HN 0.562 nan 8.280 nan 0.000 0.661 72 N N -0.736 118.172 118.700 0.347 0.000 2.297 72 N HA 0.100 4.840 4.740 -0.000 0.000 0.208 72 N C -0.461 175.222 175.510 0.289 0.000 1.176 72 N CA -0.303 52.874 53.050 0.211 0.000 0.882 72 N CB 0.334 38.894 38.487 0.121 0.000 1.134 72 N HN 0.394 nan 8.380 nan 0.000 0.489 73 L N 1.639 123.087 121.223 0.374 0.000 2.720 73 L HA -0.142 4.198 4.340 -0.000 0.000 0.289 73 L C 0.726 177.670 176.870 0.123 0.000 1.232 73 L CA 0.494 55.397 54.840 0.105 0.000 0.915 73 L CB 0.120 42.066 42.059 -0.189 0.000 1.184 73 L HN 0.500 nan 8.230 nan 0.000 0.491 74 Q N 2.816 122.653 119.800 0.061 0.000 3.065 74 Q HA 0.251 4.591 4.340 -0.000 0.000 0.207 74 Q C 0.933 176.942 176.000 0.014 0.000 1.165 74 Q CA -0.324 55.509 55.803 0.050 0.000 0.371 74 Q CB 0.347 29.115 28.738 0.050 0.000 5.665 74 Q HN 0.518 nan 8.270 nan 0.000 0.313 75 E N 0.334 120.552 120.200 0.030 0.000 2.115 75 E HA 0.038 4.388 4.350 -0.000 0.000 0.213 75 E C 1.703 178.295 176.600 -0.013 0.000 0.936 75 E CA 0.383 56.787 56.400 0.007 0.000 0.947 75 E CB -0.523 29.230 29.700 0.087 0.000 1.169 75 E HN 0.440 nan 8.360 nan 0.000 0.497 76 H N 1.988 121.043 119.070 -0.025 0.000 2.567 76 H HA 0.028 4.584 4.556 -0.000 0.000 0.276 76 H C 0.112 175.429 175.328 -0.018 0.000 1.016 76 H CA 0.342 56.377 56.048 -0.022 0.000 1.186 76 H CB -0.090 29.662 29.762 -0.017 0.000 1.351 76 H HN 0.049 nan 8.280 nan 0.000 0.605 77 S N 1.500 117.237 115.700 0.061 0.000 2.737 77 S HA 0.052 4.522 4.470 -0.000 0.000 0.315 77 S C 0.715 175.321 174.600 0.010 0.000 1.236 77 S CA -0.517 57.703 58.200 0.033 0.000 1.093 77 S CB -0.052 63.158 63.200 0.018 0.000 0.832 77 S HN 0.188 nan 8.310 nan 0.000 0.507 78 V N 3.981 123.906 119.914 0.019 0.000 2.415 78 V HA 0.461 4.581 4.120 -0.000 0.000 0.267 78 V C 0.465 176.560 176.094 0.001 0.000 1.042 78 V CA -0.788 61.515 62.300 0.006 0.000 1.000 78 V CB -1.079 30.752 31.823 0.013 0.000 1.015 78 V HN 0.862 nan 8.190 nan 0.000 0.478 79 I N 2.468 123.032 120.570 -0.010 0.000 3.133 79 I HA 0.785 4.955 4.170 -0.000 0.000 0.311 79 I C -0.952 175.161 176.117 -0.007 0.000 1.072 79 I CA -1.375 59.920 61.300 -0.008 0.000 1.015 79 I CB 2.206 40.195 38.000 -0.018 0.000 1.233 79 I HN 0.507 nan 8.210 nan 0.000 0.473 80 L N 3.414 124.637 121.223 0.001 0.000 2.313 80 L HA 0.575 4.915 4.340 -0.000 0.000 0.283 80 L C -0.701 176.176 176.870 0.011 0.000 1.013 80 L CA -0.501 54.341 54.840 0.003 0.000 0.816 80 L CB 1.343 43.407 42.059 0.008 0.000 1.236 80 L HN 0.650 nan 8.230 nan 0.000 0.419 81 I N 4.565 125.138 120.570 0.004 0.000 2.498 81 I HA 0.435 4.605 4.170 -0.000 0.000 0.301 81 I C 0.436 176.583 176.117 0.051 0.000 0.984 81 I CA -0.443 60.870 61.300 0.022 0.000 1.204 81 I CB 1.645 39.623 38.000 -0.037 0.000 1.362 81 I HN 0.883 nan 8.210 nan 0.000 0.471 82 R N 4.624 125.192 120.500 0.113 0.000 1.855 82 R HA 0.473 4.813 4.340 -0.000 0.000 0.168 82 R C 0.179 176.588 176.300 0.182 0.000 1.791 82 R CA 0.613 56.783 56.100 0.117 0.000 1.428 82 R CB 0.161 30.524 30.300 0.106 0.000 1.037 82 R HN 0.832 nan 8.270 nan 0.000 0.483 83 G N -0.300 108.647 108.800 0.245 0.000 2.618 83 G HA2 0.175 4.135 3.960 -0.000 0.000 0.234 83 G HA3 0.175 4.135 3.960 -0.000 0.000 0.234 83 G C -0.781 174.175 174.900 0.092 0.000 2.826 83 G CA -0.449 44.800 45.100 0.248 0.000 0.836 83 G HN 0.634 nan 8.290 nan 0.000 0.498 84 G N 0.466 109.357 108.800 0.152 0.000 2.702 84 G HA2 0.618 4.578 3.960 -0.000 0.000 0.295 84 G HA3 0.618 4.578 3.960 -0.000 0.000 0.295 84 G C 0.219 175.118 174.900 -0.002 0.000 1.446 84 G CA -0.610 44.574 45.100 0.139 0.000 0.983 84 G HN 0.510 nan 8.290 nan 0.000 0.520 85 R N 1.078 121.514 120.500 -0.107 0.000 3.016 85 R HA 0.255 4.595 4.340 -0.000 0.000 0.285 85 R C -0.806 175.440 176.300 -0.091 0.000 1.041 85 R CA 0.304 56.316 56.100 -0.146 0.000 1.196 85 R CB 0.374 30.601 30.300 -0.122 0.000 1.160 85 R HN 0.255 nan 8.270 nan 0.000 0.530 86 V N 2.034 121.899 119.914 -0.080 0.000 2.612 86 V HA 0.149 4.269 4.120 -0.000 0.000 0.301 86 V C 0.353 176.437 176.094 -0.016 0.000 1.059 86 V CA -0.686 61.589 62.300 -0.042 0.000 0.886 86 V CB 1.619 33.440 31.823 -0.004 0.000 1.007 86 V HN 0.827 nan 8.190 nan 0.000 0.426 87 K N 1.692 122.085 120.400 -0.012 0.000 2.706 87 K HA 0.056 4.376 4.320 -0.000 0.000 0.217 87 K C -0.006 176.599 176.600 0.010 0.000 1.019 87 K CA 0.607 56.891 56.287 -0.006 0.000 1.181 87 K CB 0.204 32.699 32.500 -0.009 0.000 0.940 87 K HN 0.755 nan 8.250 nan 0.000 0.491 88 D N -0.860 119.556 120.400 0.026 0.000 2.097 88 D HA 0.081 4.721 4.640 -0.000 0.000 0.325 88 D C -0.544 175.781 176.300 0.042 0.000 1.087 88 D CA -0.083 53.940 54.000 0.038 0.000 0.917 88 D CB 0.571 41.407 40.800 0.060 0.000 1.784 88 D HN 0.019 nan 8.370 nan 0.000 0.532 89 L N 4.452 125.710 121.223 0.057 0.000 2.261 89 L HA 0.350 4.690 4.340 -0.000 0.000 0.289 89 L C -2.088 174.796 176.870 0.023 0.000 1.059 89 L CA -1.301 53.569 54.840 0.049 0.000 0.816 89 L CB 0.348 42.456 42.059 0.083 0.000 1.191 89 L HN -0.110 nan 8.230 nan 0.000 0.431 90 P HA 0.007 nan 4.420 nan 0.000 0.266 90 P C 0.832 178.135 177.300 0.004 0.000 1.186 90 P CA 0.766 63.869 63.100 0.004 0.000 0.767 90 P CB 0.931 32.633 31.700 0.003 0.000 0.820 91 G N 2.212 111.010 108.800 -0.003 0.000 2.646 91 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.324 91 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.324 91 G C -0.206 174.682 174.900 -0.020 0.000 1.195 91 G CA 0.462 45.560 45.100 -0.003 0.000 0.976 91 G HN 0.696 nan 8.290 nan 0.000 0.546 92 V N 0.653 120.573 119.914 0.009 0.000 5.441 92 V HA -0.230 3.890 4.120 -0.000 0.000 0.337 92 V C 1.336 177.365 176.094 -0.109 0.000 0.698 92 V CA 2.575 64.879 62.300 0.006 0.000 1.257 92 V CB -0.698 31.138 31.823 0.023 0.000 1.476 92 V HN 0.906 nan 8.190 nan 0.000 0.453 93 R N 2.730 123.071 120.500 -0.266 0.000 2.596 93 R HA 0.408 4.748 4.340 -0.000 0.000 0.369 93 R C -0.603 175.138 176.300 -0.933 0.000 1.042 93 R CA -0.093 55.620 56.100 -0.646 0.000 1.120 93 R CB 0.702 30.486 30.300 -0.861 0.000 1.353 93 R HN 0.701 nan 8.270 nan 0.000 0.564 94 Y N -1.342 118.910 120.300 -0.080 0.000 2.615 94 Y HA 0.438 4.988 4.550 -0.000 0.000 0.341 94 Y C -0.284 175.536 175.900 -0.133 0.000 1.089 94 Y CA -1.245 56.824 58.100 -0.053 0.000 1.049 94 Y CB 1.447 39.894 38.460 -0.023 0.000 1.296 94 Y HN -0.079 nan 8.280 nan 0.000 0.470 95 H N -0.829 118.357 119.070 0.194 0.000 2.637 95 H HA 0.502 5.058 4.556 -0.000 0.000 0.363 95 H C -0.855 174.530 175.328 0.094 0.000 1.131 95 H CA -1.061 55.067 56.048 0.134 0.000 1.183 95 H CB 1.778 31.564 29.762 0.041 0.000 1.637 95 H HN 0.635 nan 8.280 nan 0.000 0.531 96 T N 0.191 114.867 114.554 0.204 0.000 2.794 96 T HA 0.329 4.679 4.350 -0.000 0.000 0.296 96 T C 0.327 175.084 174.700 0.096 0.000 0.949 96 T CA -1.019 61.144 62.100 0.105 0.000 1.101 96 T CB 0.293 69.190 68.868 0.049 0.000 0.905 96 T HN 0.411 nan 8.240 nan 0.000 0.516 97 V N 1.867 121.814 119.914 0.055 0.000 2.455 97 V HA 0.438 4.558 4.120 -0.000 0.000 0.273 97 V C 0.512 176.622 176.094 0.027 0.000 1.045 97 V CA -1.143 61.171 62.300 0.023 0.000 0.976 97 V CB 0.052 31.882 31.823 0.011 0.000 0.993 97 V HN 0.733 nan 8.190 nan 0.000 0.475 98 R N 3.829 124.345 120.500 0.026 0.000 2.347 98 R HA 0.482 4.822 4.340 -0.000 0.000 0.304 98 R C 1.289 177.619 176.300 0.050 0.000 1.072 98 R CA 0.794 56.928 56.100 0.058 0.000 0.980 98 R CB 0.773 31.136 30.300 0.104 0.000 0.986 98 R HN 1.345 nan 8.270 nan 0.000 0.448 99 G N 1.374 110.203 108.800 0.049 0.000 2.391 99 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.204 99 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.204 99 G C 0.003 174.920 174.900 0.030 0.000 1.012 99 G CA -0.075 45.049 45.100 0.041 0.000 0.651 99 G HN 0.820 nan 8.290 nan 0.000 0.494 100 A N 1.367 124.202 122.820 0.025 0.000 2.304 100 A HA 0.861 5.181 4.320 -0.000 0.000 0.301 100 A C 1.049 178.643 177.584 0.018 0.000 1.132 100 A CA 0.224 52.272 52.037 0.018 0.000 0.819 100 A CB 0.731 19.739 19.000 0.014 0.000 1.094 100 A HN 1.570 nan 8.150 nan 0.000 0.492 101 L N 0.188 121.420 121.223 0.015 0.000 5.820 101 L HA -0.264 4.076 4.340 -0.000 0.000 0.267 101 L C 1.104 177.985 176.870 0.018 0.000 1.167 101 L CA 1.451 56.300 54.840 0.014 0.000 1.356 101 L CB -1.521 40.544 42.059 0.010 0.000 2.143 101 L HN 0.959 nan 8.230 nan 0.000 0.883 102 D N -0.547 119.863 120.400 0.018 0.000 2.239 102 D HA -0.124 4.516 4.640 -0.000 0.000 0.202 102 D C 1.234 177.550 176.300 0.028 0.000 0.993 102 D CA 1.352 55.365 54.000 0.023 0.000 0.874 102 D CB -0.364 40.449 40.800 0.022 0.000 0.922 102 D HN 0.523 nan 8.370 nan 0.000 0.464 103 C N 2.863 122.177 119.300 0.024 0.000 2.693 103 C HA 0.229 4.689 4.460 -0.000 0.000 0.393 103 C C 1.206 176.224 174.990 0.046 0.000 1.348 103 C CA -0.704 58.333 59.018 0.031 0.000 1.508 103 C CB -2.117 25.637 27.740 0.022 0.000 2.295 103 C HN 0.299 nan 8.230 nan 0.000 0.605 104 S N 5.295 121.030 115.700 0.058 0.000 2.600 104 S HA 0.568 5.038 4.470 -0.000 0.000 0.265 104 S C 0.676 175.321 174.600 0.076 0.000 1.325 104 S CA 0.114 58.350 58.200 0.060 0.000 1.002 104 S CB 0.993 64.229 63.200 0.060 0.000 0.921 104 S HN 1.181 nan 8.310 nan 0.000 0.554 105 G N 0.061 108.904 108.800 0.071 0.000 2.651 105 G HA2 0.459 4.419 3.960 -0.000 0.000 0.260 105 G HA3 0.459 4.419 3.960 -0.000 0.000 0.260 105 G C -0.260 174.697 174.900 0.095 0.000 1.216 105 G CA -0.775 44.378 45.100 0.089 0.000 0.913 105 G HN 0.836 nan 8.290 nan 0.000 0.535 106 V N 0.135 120.114 119.914 0.109 0.000 3.003 106 V HA 0.293 4.413 4.120 -0.000 0.000 0.305 106 V C 0.131 176.248 176.094 0.038 0.000 1.078 106 V CA -0.352 61.994 62.300 0.076 0.000 1.083 106 V CB 1.265 33.119 31.823 0.051 0.000 1.039 106 V HN 0.853 nan 8.190 nan 0.000 0.481 107 K N 0.894 121.306 120.400 0.020 0.000 2.123 107 K HA 0.582 4.902 4.320 -0.000 0.000 0.248 107 K C -0.094 176.500 176.600 -0.010 0.000 0.969 107 K CA -0.769 55.523 56.287 0.008 0.000 0.882 107 K CB 0.437 32.942 32.500 0.010 0.000 1.080 107 K HN 0.473 nan 8.250 nan 0.000 0.441 108 D N -0.764 119.631 120.400 -0.009 0.000 3.067 108 D HA -0.171 4.469 4.640 -0.000 0.000 0.216 108 D C -0.512 175.770 176.300 -0.029 0.000 1.162 108 D CA 0.981 54.971 54.000 -0.016 0.000 0.960 108 D CB -0.414 40.376 40.800 -0.017 0.000 1.129 108 D HN 0.429 nan 8.370 nan 0.000 0.408 109 R N 0.260 120.737 120.500 -0.038 0.000 2.537 109 R HA 0.229 4.569 4.340 -0.000 0.000 0.280 109 R C 1.340 177.618 176.300 -0.037 0.000 1.058 109 R CA 0.450 56.512 56.100 -0.063 0.000 1.057 109 R CB 1.020 31.264 30.300 -0.094 0.000 0.973 109 R HN 0.063 nan 8.270 nan 0.000 0.438 110 K N 0.823 121.199 120.400 -0.041 0.000 2.524 110 K HA 0.044 4.364 4.320 -0.000 0.000 0.210 110 K C -0.076 176.513 176.600 -0.018 0.000 1.340 110 K CA 0.068 56.342 56.287 -0.021 0.000 0.880 110 K CB -0.375 32.114 32.500 -0.018 0.000 1.616 110 K HN 0.281 nan 8.250 nan 0.000 0.457 111 Q N 1.900 121.683 119.800 -0.028 0.000 2.282 111 Q HA 0.323 4.663 4.340 -0.000 0.000 0.276 111 Q C -1.027 174.969 176.000 -0.007 0.000 1.198 111 Q CA 0.698 56.490 55.803 -0.019 0.000 0.943 111 Q CB -0.597 28.125 28.738 -0.027 0.000 1.275 111 Q HN 0.357 nan 8.270 nan 0.000 0.424 112 A N 4.597 127.430 122.820 0.020 0.000 1.758 112 A HA -0.215 4.105 4.320 -0.000 0.000 0.226 112 A C 0.247 177.891 177.584 0.100 0.000 1.327 112 A CA 1.110 53.182 52.037 0.057 0.000 0.681 112 A CB -0.920 18.125 19.000 0.076 0.000 1.173 112 A HN 0.935 nan 8.150 nan 0.000 0.234 113 R N 1.458 122.010 120.500 0.086 0.000 2.335 113 R HA 0.122 4.462 4.340 -0.000 0.000 0.210 113 R C 2.071 178.443 176.300 0.120 0.000 0.892 113 R CA 0.675 56.844 56.100 0.116 0.000 1.048 113 R CB 0.047 30.386 30.300 0.064 0.000 1.067 113 R HN 0.637 nan 8.270 nan 0.000 0.524 114 S N 1.817 117.565 115.700 0.080 0.000 2.368 114 S HA -0.187 4.283 4.470 -0.000 0.000 0.226 114 S C 0.718 175.335 174.600 0.029 0.000 1.044 114 S CA 1.504 59.730 58.200 0.042 0.000 1.062 114 S CB -0.134 63.079 63.200 0.022 0.000 0.931 114 S HN 0.346 nan 8.310 nan 0.000 0.440 115 K N 0.080 120.499 120.400 0.031 0.000 2.154 115 K HA 0.334 4.654 4.320 -0.000 0.000 0.264 115 K C -0.451 176.179 176.600 0.051 0.000 1.008 115 K CA -0.408 55.810 56.287 -0.114 0.000 0.937 115 K CB 0.234 32.562 32.500 -0.287 0.000 1.002 115 K HN 0.249 nan 8.250 nan 0.000 0.469 116 Y N -0.825 119.470 120.300 -0.009 0.000 4.786 116 Y HA -0.209 4.341 4.550 -0.000 0.000 0.243 116 Y C 0.865 176.775 175.900 0.017 0.000 1.027 116 Y CA 0.560 58.668 58.100 0.013 0.000 2.052 116 Y CB -2.452 36.017 38.460 0.016 0.000 1.578 116 Y HN 1.061 nan 8.280 nan 0.000 0.655 117 G N 0.809 109.676 108.800 0.111 0.000 2.072 117 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.242 117 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.242 117 G C -0.326 174.624 174.900 0.083 0.000 0.694 117 G CA 0.544 45.690 45.100 0.077 0.000 1.084 117 G HN 0.694 nan 8.290 nan 0.000 0.350 118 V N 2.986 122.949 119.914 0.081 0.000 2.409 118 V HA 0.298 4.418 4.120 -0.000 0.000 0.290 118 V C 0.567 176.686 176.094 0.041 0.000 1.017 118 V CA -1.170 61.166 62.300 0.059 0.000 0.841 118 V CB 1.663 33.519 31.823 0.056 0.000 1.003 118 V HN 0.598 nan 8.190 nan 0.000 0.426 119 K N 3.288 123.707 120.400 0.032 0.000 2.436 119 K HA 0.199 4.519 4.320 -0.000 0.000 0.275 119 K C 0.726 177.337 176.600 0.019 0.000 0.999 119 K CA -0.345 55.956 56.287 0.024 0.000 0.980 119 K CB 0.649 33.161 32.500 0.020 0.000 0.919 119 K HN 0.657 nan 8.250 nan 0.000 0.484 120 R N 4.693 125.202 120.500 0.016 0.000 2.494 120 R HA -0.034 4.306 4.340 -0.000 0.000 0.291 120 R C -1.860 174.446 176.300 0.010 0.000 0.953 120 R CA -0.709 55.399 56.100 0.012 0.000 1.098 120 R CB 0.008 30.314 30.300 0.011 0.000 0.911 120 R HN 0.499 nan 8.270 nan 0.000 0.407 121 P HA 0.159 nan 4.420 nan 0.000 0.312 121 P C -1.219 176.083 177.300 0.005 0.000 1.307 121 P CA -0.193 62.911 63.100 0.006 0.000 0.738 121 P CB 0.442 32.145 31.700 0.003 0.000 1.422 122 K N -2.009 118.393 120.400 0.004 0.000 2.502 122 K HA 0.651 4.971 4.320 -0.000 0.000 0.257 122 K C -0.670 175.931 176.600 0.002 0.000 0.938 122 K CA -0.753 55.535 56.287 0.003 0.000 0.819 122 K CB 1.790 34.292 32.500 0.003 0.000 1.333 122 K HN 0.699 nan 8.250 nan 0.000 0.434 123 A N 0.000 122.821 122.820 0.001 0.000 2.254 123 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 123 A CA 0.000 52.037 52.037 0.001 0.000 0.836 123 A CB 0.000 19.000 19.000 0.001 0.000 0.831 123 A HN 0.000 nan 8.150 nan 0.000 0.486