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 2a5c_1_B DATA FIRST_RESID 1 DATA SEQUENCE ARKcSLTGKW TNDLGSNMTI GAVNSRGEFT GTYTTAVTAT SNEIKESPLH DATA SEQUENCE GTENTINKRT QPTFGFTVNW KFSESTTVFT GQcFIDRNGK EVLKTMWLLR DATA SEQUENCE SSVNDIGDDW KATRVGINIF TRL 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 0.000 177.605 177.584 0.036 0.000 1.274 1 A CA 0.000 52.060 52.037 0.039 0.000 0.836 1 A CB 0.000 19.029 19.000 0.048 0.000 0.831 2 R N 1.835 122.356 120.500 0.035 0.000 2.527 2 R HA 0.725 5.039 4.340 -0.044 0.000 0.236 2 R C -0.051 176.270 176.300 0.036 0.000 1.257 2 R CA -0.468 55.650 56.100 0.030 0.000 1.088 2 R CB -0.229 30.085 30.300 0.023 0.000 1.396 2 R HN 0.539 nan 8.270 nan 0.000 0.571 3 K N -0.916 119.502 120.400 0.030 0.000 2.138 3 K HA 0.314 4.607 4.320 -0.044 0.000 0.251 3 K C -0.652 175.976 176.600 0.046 0.000 1.015 3 K CA -0.514 55.792 56.287 0.031 0.000 0.917 3 K CB 0.865 33.377 32.500 0.020 0.000 1.021 3 K HN 0.425 nan 8.250 nan 0.000 0.485 4 c N 1.702 120.330 118.600 0.047 0.000 2.293 4 c HA 0.371 4.915 4.570 -0.044 0.000 0.323 4 c C -0.175 173.942 174.090 0.044 0.000 1.240 4 c CA -0.304 56.068 56.329 0.071 0.000 1.497 4 c CB -0.136 42.416 42.510 0.071 0.000 2.171 4 c HN 0.733 nan 8.230 nan 0.000 0.465 5 S N 4.946 120.689 115.700 0.071 0.000 2.454 5 S HA 0.495 4.938 4.470 -0.044 0.000 0.306 5 S C 0.788 175.429 174.600 0.068 0.000 1.100 5 S CA -0.704 57.510 58.200 0.024 0.000 1.087 5 S CB 0.876 64.081 63.200 0.008 0.000 1.019 5 S HN 0.793 nan 8.310 nan 0.000 0.480 6 L N 3.247 124.396 121.223 -0.123 0.000 2.217 6 L HA 0.026 4.340 4.340 -0.044 0.000 0.211 6 L C 1.117 177.966 176.870 -0.035 0.000 1.107 6 L CA 0.582 55.260 54.840 -0.270 0.000 0.783 6 L CB -0.565 41.025 42.059 -0.782 0.000 0.919 6 L HN 0.605 nan 8.230 nan 0.000 0.442 7 T N 0.823 115.328 114.554 -0.081 0.000 2.829 7 T HA 0.399 4.722 4.350 -0.044 0.000 0.293 7 T C 0.520 175.182 174.700 -0.062 0.000 0.970 7 T CA 0.749 62.804 62.100 -0.075 0.000 1.168 7 T CB 0.692 69.511 68.868 -0.082 0.000 0.911 7 T HN 0.609 nan 8.240 nan 0.000 0.535 8 G N 3.112 111.850 108.800 -0.102 0.000 2.291 8 G HA2 0.157 4.090 3.960 -0.044 0.000 0.249 8 G HA3 0.157 4.090 3.960 -0.044 0.000 0.249 8 G C -1.771 172.944 174.900 -0.307 0.000 1.340 8 G CA -1.011 43.934 45.100 -0.258 0.000 1.017 8 G HN 0.609 nan 8.290 nan 0.000 0.470 9 K N -0.411 119.686 120.400 -0.505 0.000 2.345 9 K HA 0.606 4.900 4.320 -0.044 0.000 0.255 9 K C -1.531 174.800 176.600 -0.448 0.000 0.934 9 K CA -0.396 55.696 56.287 -0.325 0.000 0.801 9 K CB 2.016 34.392 32.500 -0.207 0.000 1.137 9 K HN 0.462 nan 8.250 nan 0.000 0.424 10 W N 0.319 121.561 121.300 -0.097 0.000 2.882 10 W HA 0.489 5.124 4.660 -0.043 0.000 0.345 10 W C 0.091 176.660 176.519 0.082 0.000 1.125 10 W CA -0.624 56.719 57.345 -0.004 0.000 1.167 10 W CB 2.139 31.564 29.460 -0.057 0.000 1.431 10 W HN 0.334 nan 8.180 nan 0.000 0.543 11 T N 1.460 116.270 114.554 0.427 0.000 2.901 11 T HA 0.567 4.890 4.350 -0.044 0.000 0.293 11 T C -0.856 173.995 174.700 0.253 0.000 1.084 11 T CA -0.563 61.706 62.100 0.281 0.000 1.008 11 T CB 1.014 69.961 68.868 0.132 0.000 1.170 11 T HN 0.542 nan 8.240 nan 0.000 0.509 12 N N 0.223 118.958 118.700 0.059 0.000 2.831 12 N HA 0.314 5.028 4.740 -0.044 0.000 0.276 12 N C 0.550 176.025 175.510 -0.058 0.000 1.416 12 N CA -0.515 52.448 53.050 -0.146 0.000 0.799 12 N CB 0.346 38.452 38.487 -0.635 0.000 1.554 12 N HN 0.629 nan 8.380 nan 0.000 0.541 13 D N -0.287 120.068 120.400 -0.074 0.000 2.263 13 D HA -0.134 4.480 4.640 -0.044 0.000 0.208 13 D C 1.054 177.365 176.300 0.020 0.000 0.971 13 D CA 1.050 55.047 54.000 -0.005 0.000 0.867 13 D CB -0.096 40.710 40.800 0.010 0.000 0.929 13 D HN 0.544 nan 8.370 nan 0.000 0.492 14 L N -0.729 120.510 121.223 0.026 0.000 2.628 14 L HA 0.359 4.672 4.340 -0.044 0.000 0.229 14 L C 1.659 178.551 176.870 0.037 0.000 1.137 14 L CA 0.246 55.113 54.840 0.045 0.000 0.909 14 L CB 0.168 42.270 42.059 0.073 0.000 1.137 14 L HN 0.190 nan 8.230 nan 0.000 0.470 15 G N -0.342 108.475 108.800 0.029 0.000 2.179 15 G HA2 -0.282 3.652 3.960 -0.044 0.000 0.260 15 G HA3 -0.282 3.652 3.960 -0.044 0.000 0.260 15 G C 0.331 175.252 174.900 0.035 0.000 0.977 15 G CA 0.345 45.462 45.100 0.029 0.000 0.641 15 G HN 0.360 nan 8.290 nan 0.000 0.533 16 S N 0.675 116.407 115.700 0.054 0.000 2.603 16 S HA 0.607 5.050 4.470 -0.044 0.000 0.268 16 S C 0.208 174.811 174.600 0.005 0.000 1.317 16 S CA -0.405 57.823 58.200 0.047 0.000 1.012 16 S CB 1.087 64.368 63.200 0.135 0.000 0.926 16 S HN 0.473 nan 8.310 nan 0.000 0.539 17 N N 1.298 119.950 118.700 -0.080 0.000 2.265 17 N HA 0.629 5.342 4.740 -0.044 0.000 0.300 17 N C -0.816 174.552 175.510 -0.237 0.000 1.148 17 N CA -0.632 52.380 53.050 -0.063 0.000 0.772 17 N CB 1.776 40.249 38.487 -0.022 0.000 1.434 17 N HN 0.748 nan 8.380 nan 0.000 0.481 18 M N -1.350 118.166 119.600 -0.140 0.000 2.484 18 M HA 0.592 5.046 4.480 -0.044 0.000 0.289 18 M C -1.419 174.839 176.300 -0.070 0.000 1.206 18 M CA -0.439 54.733 55.300 -0.214 0.000 0.892 18 M CB 2.284 34.648 32.600 -0.393 0.000 1.712 18 M HN 0.126 nan 8.290 nan 0.000 0.462 19 T N 3.906 118.404 114.554 -0.093 0.000 2.829 19 T HA 0.735 5.059 4.350 -0.044 0.000 0.280 19 T C -0.580 174.050 174.700 -0.117 0.000 0.999 19 T CA -0.483 61.574 62.100 -0.072 0.000 0.983 19 T CB 1.208 70.033 68.868 -0.072 0.000 0.968 19 T HN 0.604 nan 8.240 nan 0.000 0.446 20 I N 1.731 122.236 120.570 -0.108 0.000 2.509 20 I HA 0.563 4.706 4.170 -0.044 0.000 0.293 20 I C 0.999 177.046 176.117 -0.116 0.000 1.020 20 I CA -0.865 60.331 61.300 -0.174 0.000 1.088 20 I CB 2.116 39.897 38.000 -0.365 0.000 1.267 20 I HN 0.751 nan 8.210 nan 0.000 0.430 21 G N 3.128 111.883 108.800 -0.075 0.000 2.666 21 G HA2 0.629 4.562 3.960 -0.044 0.000 0.207 21 G HA3 0.629 4.562 3.960 -0.044 0.000 0.207 21 G C -0.274 174.603 174.900 -0.039 0.000 1.481 21 G CA -0.356 44.717 45.100 -0.046 0.000 1.071 21 G HN 0.731 nan 8.290 nan 0.000 0.572 22 A N -1.136 121.678 122.820 -0.010 0.000 2.371 22 A HA 0.501 4.795 4.320 -0.044 0.000 0.257 22 A C 0.063 177.668 177.584 0.035 0.000 1.089 22 A CA -0.176 51.859 52.037 -0.004 0.000 0.794 22 A CB 0.919 19.919 19.000 0.000 0.000 1.029 22 A HN 1.595 nan 8.150 nan 0.000 0.488 23 V N 3.837 123.767 119.914 0.027 0.000 2.383 23 V HA 0.442 4.536 4.120 -0.044 0.000 0.275 23 V C 0.205 176.338 176.094 0.064 0.000 1.036 23 V CA -0.745 61.608 62.300 0.088 0.000 0.889 23 V CB 0.432 32.313 31.823 0.096 0.000 0.985 23 V HN 1.115 nan 8.190 nan 0.000 0.459 24 N N 4.990 123.733 118.700 0.072 0.000 2.290 24 N HA 0.128 4.841 4.740 -0.044 0.000 0.269 24 N C 1.277 176.813 175.510 0.042 0.000 1.295 24 N CA 0.324 53.401 53.050 0.045 0.000 0.932 24 N CB 0.118 38.627 38.487 0.037 0.000 1.128 24 N HN 0.740 nan 8.380 nan 0.000 0.532 25 S N -1.360 114.358 115.700 0.030 0.000 2.453 25 S HA -0.015 4.428 4.470 -0.044 0.000 0.231 25 S C 1.356 175.974 174.600 0.030 0.000 1.005 25 S CA 0.278 58.495 58.200 0.027 0.000 0.949 25 S CB -0.336 62.875 63.200 0.019 0.000 0.774 25 S HN 0.573 nan 8.310 nan 0.000 0.510 26 R N 0.806 121.324 120.500 0.031 0.000 2.313 26 R HA 0.286 4.600 4.340 -0.044 0.000 0.199 26 R C 1.482 177.809 176.300 0.046 0.000 0.958 26 R CA 0.435 56.553 56.100 0.030 0.000 1.047 26 R CB -0.213 30.098 30.300 0.019 0.000 0.955 26 R HN 0.598 nan 8.270 nan 0.000 0.481 27 G N 1.103 109.944 108.800 0.069 0.000 2.157 27 G HA2 -0.282 3.651 3.960 -0.044 0.000 0.239 27 G HA3 -0.282 3.651 3.960 -0.044 0.000 0.239 27 G C -0.246 174.746 174.900 0.154 0.000 0.982 27 G CA -0.249 44.921 45.100 0.116 0.000 0.650 27 G HN 0.389 nan 8.290 nan 0.000 0.527 28 E N -0.384 119.868 120.200 0.087 0.000 2.343 28 E HA 0.627 4.951 4.350 -0.044 0.000 0.269 28 E C 0.003 176.678 176.600 0.125 0.000 1.047 28 E CA -0.157 56.251 56.400 0.012 0.000 0.874 28 E CB 0.633 30.323 29.700 -0.015 0.000 1.033 28 E HN 0.667 nan 8.360 nan 0.000 0.409 29 F N -1.735 118.212 119.950 -0.005 0.000 2.654 29 F HA 0.546 5.045 4.527 -0.046 0.000 0.308 29 F C -0.798 174.964 175.800 -0.063 0.000 1.108 29 F CA -0.961 57.010 58.000 -0.049 0.000 0.957 29 F CB 1.073 40.013 39.000 -0.101 0.000 1.309 29 F HN 0.145 nan 8.300 nan 0.000 0.446 30 T N 0.556 115.174 114.554 0.106 0.000 2.938 30 T HA 0.950 5.274 4.350 -0.044 0.000 0.285 30 T C -0.080 174.590 174.700 -0.051 0.000 1.028 30 T CA -0.300 61.760 62.100 -0.067 0.000 1.005 30 T CB 1.669 70.495 68.868 -0.071 0.000 1.157 30 T HN 1.288 nan 8.240 nan 0.000 0.550 31 G N -0.177 108.513 108.800 -0.184 0.000 2.435 31 G HA2 0.556 4.490 3.960 -0.044 0.000 0.296 31 G HA3 0.556 4.490 3.960 -0.044 0.000 0.296 31 G C -1.551 173.258 174.900 -0.151 0.000 1.240 31 G CA -0.563 44.447 45.100 -0.150 0.000 0.872 31 G HN 0.766 nan 8.290 nan 0.000 0.480 32 T N -0.480 114.012 114.554 -0.103 0.000 2.903 32 T HA 0.604 4.927 4.350 -0.044 0.000 0.299 32 T C -1.995 172.724 174.700 0.031 0.000 1.093 32 T CA -0.221 61.861 62.100 -0.030 0.000 1.002 32 T CB 2.081 70.940 68.868 -0.015 0.000 1.127 32 T HN 0.519 nan 8.240 nan 0.000 0.488 33 Y N 1.403 121.698 120.300 -0.008 0.000 2.346 33 Y HA 0.496 5.021 4.550 -0.042 0.000 0.332 33 Y C -0.460 175.564 175.900 0.208 0.000 0.985 33 Y CA -0.451 57.700 58.100 0.084 0.000 1.112 33 Y CB 1.575 40.078 38.460 0.072 0.000 1.170 33 Y HN 0.591 nan 8.280 nan 0.000 0.447 34 T N 4.285 118.892 114.554 0.088 0.000 2.786 34 T HA 0.442 4.765 4.350 -0.044 0.000 0.283 34 T C -0.429 174.364 174.700 0.155 0.000 0.992 34 T CA -0.499 61.689 62.100 0.146 0.000 0.954 34 T CB 1.400 70.294 68.868 0.043 0.000 0.934 34 T HN 0.634 nan 8.240 nan 0.000 0.440 35 T N 1.335 116.032 114.554 0.239 0.000 2.864 35 T HA 0.904 5.227 4.350 -0.044 0.000 0.289 35 T C -1.320 173.392 174.700 0.020 0.000 1.082 35 T CA -0.125 62.093 62.100 0.197 0.000 1.009 35 T CB 1.475 70.556 68.868 0.356 0.000 1.234 35 T HN 0.920 nan 8.240 nan 0.000 0.526 36 A N 0.468 123.264 122.820 -0.039 0.000 2.457 36 A HA 0.707 5.000 4.320 -0.044 0.000 0.305 36 A C 0.051 177.575 177.584 -0.100 0.000 1.110 36 A CA 0.218 52.194 52.037 -0.102 0.000 0.616 36 A CB 0.516 19.483 19.000 -0.056 0.000 1.371 36 A HN 1.024 nan 8.150 nan 0.000 0.525 37 V N -0.087 119.771 119.914 -0.093 0.000 2.854 37 V HA 0.278 4.372 4.120 -0.044 0.000 0.236 37 V C 0.985 177.019 176.094 -0.100 0.000 1.157 37 V CA 2.721 64.972 62.300 -0.082 0.000 1.187 37 V CB -0.045 31.749 31.823 -0.049 0.000 0.949 37 V HN 2.675 nan 8.190 nan 0.000 0.488 38 T N -0.320 114.177 114.554 -0.094 0.000 3.247 38 T HA 0.082 4.405 4.350 -0.044 0.000 0.434 38 T C -0.347 174.313 174.700 -0.067 0.000 0.770 38 T CA 1.016 63.062 62.100 -0.090 0.000 2.236 38 T CB -2.440 66.350 68.868 -0.129 0.000 1.678 38 T HN 2.132 nan 8.240 nan 0.000 0.645 39 A N 0.715 123.506 122.820 -0.048 0.000 2.791 39 A HA 0.921 5.214 4.320 -0.044 0.000 0.309 39 A C 1.014 178.582 177.584 -0.027 0.000 1.200 39 A CA 0.680 52.696 52.037 -0.036 0.000 0.635 39 A CB 0.219 19.198 19.000 -0.034 0.000 1.393 39 A HN 1.931 nan 8.150 nan 0.000 0.557 40 T N -1.074 113.467 114.554 -0.021 0.000 12.544 40 T HA -0.322 4.001 4.350 -0.044 0.000 0.384 40 T C 1.364 176.050 174.700 -0.024 0.000 1.479 40 T CA 4.581 66.669 62.100 -0.020 0.000 2.168 40 T CB -1.583 67.274 68.868 -0.019 0.000 2.571 40 T HN 2.608 nan 8.240 nan 0.000 0.480 41 S N 0.007 115.691 115.700 -0.027 0.000 3.756 41 S HA 0.432 4.875 4.470 -0.044 0.000 0.183 41 S C 0.257 174.833 174.600 -0.040 0.000 1.093 41 S CA 0.609 58.790 58.200 -0.030 0.000 1.303 41 S CB 0.102 63.288 63.200 -0.022 0.000 1.593 41 S HN 1.025 nan 8.310 nan 0.000 0.841 42 N N 2.484 121.164 118.700 -0.034 0.000 2.705 42 N HA -0.142 4.571 4.740 -0.044 0.000 0.255 42 N C 0.195 175.670 175.510 -0.060 0.000 1.008 42 N CA 1.083 54.108 53.050 -0.041 0.000 0.742 42 N CB -1.133 37.327 38.487 -0.044 0.000 0.906 42 N HN 0.734 nan 8.380 nan 0.000 0.541 43 E N 0.172 120.344 120.200 -0.048 0.000 2.004 43 E HA 0.025 4.349 4.350 -0.044 0.000 0.194 43 E C 1.194 177.751 176.600 -0.071 0.000 0.981 43 E CA 0.803 57.169 56.400 -0.057 0.000 0.842 43 E CB 0.068 29.747 29.700 -0.035 0.000 0.796 43 E HN 0.691 nan 8.360 nan 0.000 0.477 44 I N -0.336 120.212 120.570 -0.037 0.000 2.307 44 I HA 0.369 4.513 4.170 -0.044 0.000 0.289 44 I C -0.529 175.595 176.117 0.012 0.000 1.021 44 I CA -1.040 60.249 61.300 -0.017 0.000 1.224 44 I CB 1.019 39.023 38.000 0.007 0.000 1.376 44 I HN -0.180 nan 8.210 nan 0.000 0.470 45 K N 4.875 125.285 120.400 0.016 0.000 2.087 45 K HA 0.484 4.777 4.320 -0.044 0.000 0.255 45 K C -0.725 176.018 176.600 0.237 0.000 0.988 45 K CA -0.557 55.814 56.287 0.140 0.000 0.915 45 K CB 1.801 34.428 32.500 0.213 0.000 1.043 45 K HN 0.703 nan 8.250 nan 0.000 0.457 46 E N 0.509 120.865 120.200 0.260 0.000 2.246 46 E HA 0.290 4.613 4.350 -0.044 0.000 0.266 46 E C -1.348 175.408 176.600 0.260 0.000 0.880 46 E CA -0.316 56.223 56.400 0.232 0.000 0.762 46 E CB 1.662 31.444 29.700 0.136 0.000 1.180 46 E HN 0.451 nan 8.360 nan 0.000 0.416 47 S N 3.906 119.776 115.700 0.282 0.000 2.542 47 S HA 0.586 5.030 4.470 -0.044 0.000 0.293 47 S C -2.640 171.999 174.600 0.065 0.000 1.089 47 S CA -1.329 56.982 58.200 0.185 0.000 0.961 47 S CB 1.832 65.165 63.200 0.221 0.000 1.062 47 S HN 0.409 nan 8.310 nan 0.000 0.483 48 P HA 0.396 nan 4.420 nan 0.000 0.277 48 P C -1.005 176.191 177.300 -0.173 0.000 1.240 48 P CA -0.649 62.397 63.100 -0.090 0.000 0.798 48 P CB 0.440 32.123 31.700 -0.028 0.000 0.979 49 L N 0.976 122.015 121.223 -0.308 0.000 2.350 49 L HA 0.706 5.020 4.340 -0.044 0.000 0.260 49 L C -1.378 175.154 176.870 -0.565 0.000 1.015 49 L CA -0.586 54.092 54.840 -0.270 0.000 0.821 49 L CB 2.331 44.307 42.059 -0.138 0.000 1.370 49 L HN 0.451 nan 8.230 nan 0.000 0.416 50 H N 0.812 119.848 119.070 -0.056 0.000 3.026 50 H HA 0.723 5.252 4.556 -0.046 0.000 0.352 50 H C -0.588 174.585 175.328 -0.259 0.000 1.090 50 H CA -0.158 55.786 56.048 -0.172 0.000 1.268 50 H CB 2.415 32.101 29.762 -0.127 0.000 1.816 50 H HN 1.124 nan 8.280 nan 0.000 0.518 51 G N 0.620 109.037 108.800 -0.640 0.000 2.682 51 G HA2 0.575 4.508 3.960 -0.044 0.000 0.303 51 G HA3 0.575 4.508 3.960 -0.044 0.000 0.303 51 G C -1.065 173.238 174.900 -0.996 0.000 1.341 51 G CA -0.569 44.083 45.100 -0.747 0.000 0.784 51 G HN 0.628 nan 8.290 nan 0.000 0.497 52 T N -2.460 111.843 114.554 -0.419 0.000 2.916 52 T HA 0.691 5.014 4.350 -0.044 0.000 0.305 52 T C -1.020 173.896 174.700 0.360 0.000 1.119 52 T CA -0.674 61.388 62.100 -0.063 0.000 1.008 52 T CB 2.475 71.334 68.868 -0.014 0.000 1.129 52 T HN 0.780 nan 8.240 nan 0.000 0.480 53 E N 2.043 122.487 120.200 0.407 0.000 2.179 53 E HA 0.275 4.599 4.350 -0.044 0.000 0.275 53 E C -0.530 176.189 176.600 0.199 0.000 0.945 53 E CA -0.860 55.758 56.400 0.362 0.000 0.792 53 E CB 1.101 30.971 29.700 0.283 0.000 1.125 53 E HN 0.631 nan 8.360 nan 0.000 0.397 54 N N 2.542 121.338 118.700 0.161 0.000 2.497 54 N HA -0.013 4.700 4.740 -0.044 0.000 0.268 54 N C 0.206 175.760 175.510 0.075 0.000 1.171 54 N CA 0.498 53.604 53.050 0.094 0.000 0.948 54 N CB 1.152 39.679 38.487 0.066 0.000 1.069 54 N HN 0.657 nan 8.380 nan 0.000 0.460 55 T N 0.465 115.054 114.554 0.057 0.000 3.054 55 T HA 0.210 4.534 4.350 -0.044 0.000 0.255 55 T C 0.990 175.709 174.700 0.032 0.000 1.035 55 T CA -0.411 61.715 62.100 0.044 0.000 0.941 55 T CB 0.155 69.048 68.868 0.042 0.000 1.026 55 T HN 0.306 nan 8.240 nan 0.000 0.533 56 I N 3.954 124.541 120.570 0.029 0.000 2.662 56 I HA 0.116 4.260 4.170 -0.044 0.000 0.285 56 I C 0.341 176.470 176.117 0.021 0.000 1.161 56 I CA 0.284 61.597 61.300 0.022 0.000 1.415 56 I CB -1.141 36.870 38.000 0.019 0.000 1.385 56 I HN 0.389 nan 8.210 nan 0.000 0.552 57 N N 4.532 123.244 118.700 0.019 0.000 2.782 57 N HA -0.220 4.493 4.740 -0.044 0.000 0.251 57 N C 0.216 175.738 175.510 0.019 0.000 1.101 57 N CA 0.687 53.748 53.050 0.018 0.000 0.764 57 N CB -1.324 37.174 38.487 0.018 0.000 1.122 57 N HN 0.640 nan 8.380 nan 0.000 0.561 58 K N -0.303 120.109 120.400 0.021 0.000 3.415 58 K HA -0.273 4.020 4.320 -0.044 0.000 0.271 58 K C 0.057 176.669 176.600 0.020 0.000 0.876 58 K CA 0.860 57.159 56.287 0.021 0.000 0.670 58 K CB -0.390 32.122 32.500 0.019 0.000 1.510 58 K HN 0.259 nan 8.250 nan 0.000 0.455 59 R N -0.210 120.302 120.500 0.020 0.000 2.734 59 R HA -0.017 4.296 4.340 -0.044 0.000 0.266 59 R C 1.890 178.199 176.300 0.016 0.000 1.044 59 R CA 0.773 56.883 56.100 0.018 0.000 1.128 59 R CB 0.166 30.474 30.300 0.013 0.000 1.010 59 R HN 0.475 nan 8.270 nan 0.000 0.461 60 T N -1.515 113.051 114.554 0.019 0.000 3.023 60 T HA -0.049 4.274 4.350 -0.044 0.000 0.266 60 T C 0.559 175.266 174.700 0.013 0.000 1.093 60 T CA 0.780 62.894 62.100 0.022 0.000 1.129 60 T CB 0.231 69.120 68.868 0.035 0.000 0.899 60 T HN 0.535 nan 8.240 nan 0.000 0.491 61 Q N 2.264 122.058 119.800 -0.010 0.000 2.965 61 Q HA 0.337 4.650 4.340 -0.044 0.000 0.288 61 Q C -2.823 173.110 176.000 -0.111 0.000 0.974 61 Q CA -2.020 53.734 55.803 -0.082 0.000 0.849 61 Q CB 1.790 30.466 28.738 -0.103 0.000 1.280 61 Q HN 0.427 nan 8.270 nan 0.000 0.441 62 P HA 0.053 nan 4.420 nan 0.000 0.276 62 P C 0.075 177.394 177.300 0.031 0.000 1.244 62 P CA -0.045 63.059 63.100 0.007 0.000 0.801 62 P CB 1.031 32.763 31.700 0.053 0.000 1.006 63 T N -1.073 113.495 114.554 0.025 0.000 2.874 63 T HA 0.709 5.033 4.350 -0.044 0.000 0.281 63 T C -0.178 174.613 174.700 0.152 0.000 0.994 63 T CA -0.366 61.720 62.100 -0.025 0.000 1.015 63 T CB 0.214 69.035 68.868 -0.078 0.000 1.028 63 T HN 0.465 nan 8.240 nan 0.000 0.523 64 F N -2.282 117.705 119.950 0.060 0.000 2.713 64 F HA 0.823 5.323 4.527 -0.045 0.000 0.311 64 F C -0.518 175.386 175.800 0.172 0.000 1.141 64 F CA -1.208 56.886 58.000 0.156 0.000 0.939 64 F CB 1.105 40.232 39.000 0.211 0.000 1.325 64 F HN 0.961 nan 8.300 nan 0.000 0.453 65 G N 0.498 109.552 108.800 0.424 0.000 2.660 65 G HA2 0.763 4.696 3.960 -0.044 0.000 0.294 65 G HA3 0.763 4.696 3.960 -0.044 0.000 0.294 65 G C -2.170 173.015 174.900 0.476 0.000 1.369 65 G CA -0.939 44.339 45.100 0.297 0.000 0.912 65 G HN 1.249 nan 8.290 nan 0.000 0.479 66 F N -1.451 118.666 119.950 0.279 0.000 2.668 66 F HA 0.825 5.327 4.527 -0.041 0.000 0.309 66 F C -0.689 175.199 175.800 0.146 0.000 1.117 66 F CA -1.204 56.888 58.000 0.154 0.000 0.951 66 F CB 1.622 40.735 39.000 0.188 0.000 1.323 66 F HN 0.441 nan 8.300 nan 0.000 0.451 67 T N 2.181 116.890 114.554 0.258 0.000 2.807 67 T HA 0.624 4.948 4.350 -0.044 0.000 0.279 67 T C -1.021 173.715 174.700 0.060 0.000 0.993 67 T CA -0.619 61.538 62.100 0.095 0.000 0.970 67 T CB 1.676 70.564 68.868 0.034 0.000 0.950 67 T HN 0.579 nan 8.240 nan 0.000 0.441 68 V N 4.063 123.892 119.914 -0.143 0.000 2.398 68 V HA 0.389 4.483 4.120 -0.044 0.000 0.286 68 V C 0.357 176.050 176.094 -0.669 0.000 1.026 68 V CA -0.958 61.056 62.300 -0.477 0.000 0.868 68 V CB 1.424 32.681 31.823 -0.944 0.000 0.982 68 V HN 0.879 nan 8.190 nan 0.000 0.443 69 N N 4.813 123.242 118.700 -0.451 0.000 2.645 69 N HA 0.219 4.932 4.740 -0.044 0.000 0.233 69 N C -0.700 174.630 175.510 -0.299 0.000 1.058 69 N CA -0.651 52.220 53.050 -0.298 0.000 0.942 69 N CB 0.426 38.853 38.487 -0.100 0.000 1.210 69 N HN 0.655 nan 8.380 nan 0.000 0.512 70 W N 3.363 124.548 121.300 -0.191 0.000 2.264 70 W HA 0.101 4.740 4.660 -0.036 0.000 0.331 70 W C 1.497 177.790 176.519 -0.375 0.000 1.364 70 W CA -0.836 56.261 57.345 -0.413 0.000 1.253 70 W CB 0.669 29.687 29.460 -0.737 0.000 1.215 70 W HN 0.275 nan 8.180 nan 0.000 0.561 71 K N 2.282 122.653 120.400 -0.049 0.000 2.228 71 K HA -0.055 4.238 4.320 -0.044 0.000 0.202 71 K C 1.245 177.871 176.600 0.044 0.000 1.051 71 K CA 0.969 57.280 56.287 0.040 0.000 0.960 71 K CB -0.253 32.347 32.500 0.167 0.000 0.743 71 K HN 0.629 nan 8.250 nan 0.000 0.458 72 F N -0.434 119.612 119.950 0.161 0.000 2.695 72 F HA 0.266 4.759 4.527 -0.056 0.000 0.303 72 F C 0.720 176.553 175.800 0.055 0.000 1.091 72 F CA -0.811 57.238 58.000 0.081 0.000 1.300 72 F CB -0.170 38.857 39.000 0.046 0.000 1.071 72 F HN -0.200 nan 8.300 nan 0.000 0.578 73 S N -0.817 114.767 115.700 -0.194 0.000 2.720 73 S HA 0.379 4.823 4.470 -0.044 0.000 0.287 73 S C 0.033 174.609 174.600 -0.040 0.000 1.168 73 S CA -0.816 57.343 58.200 -0.068 0.000 0.832 73 S CB 1.466 64.614 63.200 -0.088 0.000 1.166 73 S HN 0.185 nan 8.310 nan 0.000 0.493 74 E N 0.649 120.844 120.200 -0.008 0.000 2.494 74 E HA 0.189 4.512 4.350 -0.044 0.000 0.193 74 E C -0.192 176.422 176.600 0.023 0.000 1.074 74 E CA 0.020 56.422 56.400 0.004 0.000 0.867 74 E CB 0.223 29.925 29.700 0.003 0.000 0.924 74 E HN 0.496 nan 8.360 nan 0.000 0.502 75 S N 0.238 115.969 115.700 0.052 0.000 2.646 75 S HA 0.367 4.810 4.470 -0.044 0.000 0.276 75 S C 0.091 174.842 174.600 0.252 0.000 1.222 75 S CA -0.609 57.667 58.200 0.128 0.000 1.014 75 S CB 1.833 65.093 63.200 0.100 0.000 0.991 75 S HN -0.066 nan 8.310 nan 0.000 0.533 76 T N 1.943 116.597 114.554 0.167 0.000 2.863 76 T HA 0.588 4.911 4.350 -0.044 0.000 0.285 76 T C -0.585 174.161 174.700 0.076 0.000 1.009 76 T CA -0.534 61.585 62.100 0.032 0.000 0.989 76 T CB 1.657 70.507 68.868 -0.029 0.000 1.004 76 T HN 0.511 nan 8.240 nan 0.000 0.455 77 T N 2.322 116.836 114.554 -0.067 0.000 2.829 77 T HA 0.631 4.954 4.350 -0.044 0.000 0.280 77 T C -0.168 174.467 174.700 -0.108 0.000 0.999 77 T CA -0.700 61.385 62.100 -0.025 0.000 0.983 77 T CB 1.267 70.185 68.868 0.083 0.000 0.968 77 T HN 0.591 nan 8.240 nan 0.000 0.446 78 V N 0.792 120.633 119.914 -0.122 0.000 2.459 78 V HA 0.829 4.923 4.120 -0.044 0.000 0.295 78 V C -1.183 174.777 176.094 -0.223 0.000 1.029 78 V CA -0.963 61.273 62.300 -0.106 0.000 0.874 78 V CB 0.681 32.468 31.823 -0.059 0.000 0.985 78 V HN 0.666 nan 8.190 nan 0.000 0.438 79 F N 2.013 121.732 119.950 -0.386 0.000 2.480 79 F HA 0.835 5.341 4.527 -0.035 0.000 0.329 79 F C 0.565 176.170 175.800 -0.326 0.000 1.091 79 F CA -0.433 57.347 58.000 -0.366 0.000 0.972 79 F CB 2.279 40.835 39.000 -0.740 0.000 1.150 79 F HN 0.745 nan 8.300 nan 0.000 0.467 80 T N 0.624 115.152 114.554 -0.044 0.000 2.916 80 T HA 0.807 5.131 4.350 -0.044 0.000 0.305 80 T C -0.475 174.033 174.700 -0.321 0.000 1.119 80 T CA -0.116 61.855 62.100 -0.214 0.000 1.008 80 T CB 1.523 70.299 68.868 -0.154 0.000 1.129 80 T HN 1.073 nan 8.240 nan 0.000 0.480 81 G N 1.737 110.104 108.800 -0.722 0.000 2.335 81 G HA2 0.479 4.413 3.960 -0.044 0.000 0.291 81 G HA3 0.479 4.413 3.960 -0.044 0.000 0.291 81 G C -2.001 172.401 174.900 -0.829 0.000 1.261 81 G CA -0.515 44.249 45.100 -0.561 0.000 0.871 81 G HN 0.786 nan 8.290 nan 0.000 0.491 82 Q N -1.283 118.306 119.800 -0.351 0.000 2.359 82 Q HA 0.519 4.833 4.340 -0.044 0.000 0.274 82 Q C -1.323 174.616 176.000 -0.102 0.000 1.074 82 Q CA -0.692 54.944 55.803 -0.277 0.000 0.810 82 Q CB 2.668 31.113 28.738 -0.489 0.000 1.342 82 Q HN 0.741 nan 8.270 nan 0.000 0.427 83 c N 4.817 123.378 118.600 -0.065 0.000 2.256 83 c HA 0.546 5.090 4.570 -0.044 0.000 0.333 83 c C -0.864 173.086 174.090 -0.234 0.000 1.183 83 c CA -0.368 55.923 56.329 -0.063 0.000 1.692 83 c CB -1.502 40.988 42.510 -0.033 0.000 2.274 83 c HN 0.624 nan 8.230 nan 0.000 0.509 84 F N 5.417 125.445 119.950 0.130 0.000 2.440 84 F HA 0.575 5.075 4.527 -0.046 0.000 0.328 84 F C 0.623 176.490 175.800 0.112 0.000 1.070 84 F CA -1.017 57.047 58.000 0.107 0.000 1.011 84 F CB 0.804 39.861 39.000 0.095 0.000 1.226 84 F HN 0.240 nan 8.300 nan 0.000 0.491 85 I N 2.248 123.010 120.570 0.321 0.000 2.291 85 I HA 0.098 4.241 4.170 -0.044 0.000 0.292 85 I C 0.160 176.396 176.117 0.199 0.000 1.064 85 I CA -0.317 61.112 61.300 0.215 0.000 1.269 85 I CB 0.059 38.149 38.000 0.150 0.000 1.418 85 I HN 0.499 nan 8.210 nan 0.000 0.485 86 D N 5.060 125.562 120.400 0.170 0.000 2.362 86 D HA 0.050 4.663 4.640 -0.044 0.000 0.238 86 D C 1.424 177.762 176.300 0.065 0.000 1.212 86 D CA -0.007 54.052 54.000 0.098 0.000 0.902 86 D CB 1.075 41.930 40.800 0.092 0.000 1.180 86 D HN 0.371 nan 8.370 nan 0.000 0.445 87 R N 0.561 121.080 120.500 0.030 0.000 2.139 87 R HA -0.185 4.129 4.340 -0.044 0.000 0.243 87 R C 1.393 177.711 176.300 0.030 0.000 1.145 87 R CA 1.457 57.571 56.100 0.023 0.000 0.976 87 R CB -0.372 29.931 30.300 0.005 0.000 0.866 87 R HN 0.457 nan 8.270 nan 0.000 0.449 88 N N -0.328 118.394 118.700 0.035 0.000 2.461 88 N HA 0.012 4.725 4.740 -0.044 0.000 0.188 88 N C 1.103 176.637 175.510 0.041 0.000 1.134 88 N CA 1.043 54.114 53.050 0.035 0.000 0.878 88 N CB 0.618 39.125 38.487 0.034 0.000 0.972 88 N HN 0.321 nan 8.380 nan 0.000 0.456 89 G N -0.419 108.412 108.800 0.052 0.000 2.258 89 G HA2 -0.296 3.638 3.960 -0.044 0.000 0.233 89 G HA3 -0.296 3.638 3.960 -0.044 0.000 0.233 89 G C 0.014 174.955 174.900 0.069 0.000 1.006 89 G CA 0.191 45.324 45.100 0.055 0.000 0.620 89 G HN 0.455 nan 8.290 nan 0.000 0.511 90 K N 2.119 122.564 120.400 0.075 0.000 2.401 90 K HA 0.515 4.809 4.320 -0.044 0.000 0.278 90 K C 0.669 177.355 176.600 0.144 0.000 1.018 90 K CA -0.047 56.295 56.287 0.091 0.000 0.981 90 K CB 0.470 33.022 32.500 0.087 0.000 0.933 90 K HN 0.535 nan 8.250 nan 0.000 0.477 91 E N 0.617 120.916 120.200 0.165 0.000 2.392 91 E HA 0.210 4.533 4.350 -0.044 0.000 0.264 91 E C -0.905 175.916 176.600 0.368 0.000 1.024 91 E CA -0.212 56.348 56.400 0.266 0.000 0.903 91 E CB 1.153 31.040 29.700 0.312 0.000 0.963 91 E HN 0.193 nan 8.360 nan 0.000 0.432 92 V N 4.838 124.973 119.914 0.368 0.000 2.777 92 V HA 0.316 4.409 4.120 -0.044 0.000 0.306 92 V C -1.577 174.693 176.094 0.295 0.000 1.112 92 V CA -0.689 61.830 62.300 0.363 0.000 0.917 92 V CB 1.402 33.403 31.823 0.297 0.000 1.018 92 V HN 0.499 nan 8.190 nan 0.000 0.426 93 L N 7.233 128.583 121.223 0.211 0.000 2.257 93 L HA 0.593 4.906 4.340 -0.044 0.000 0.290 93 L C -0.042 177.066 176.870 0.396 0.000 1.044 93 L CA -0.641 54.335 54.840 0.228 0.000 0.810 93 L CB 1.194 43.243 42.059 -0.017 0.000 1.193 93 L HN 0.456 nan 8.230 nan 0.000 0.425 94 K N 3.399 124.037 120.400 0.396 0.000 2.267 94 K HA 0.406 4.699 4.320 -0.044 0.000 0.282 94 K C 0.058 176.825 176.600 0.279 0.000 1.078 94 K CA -0.250 56.237 56.287 0.333 0.000 0.903 94 K CB 1.511 34.216 32.500 0.341 0.000 1.111 94 K HN 0.672 nan 8.250 nan 0.000 0.475 95 T N 0.011 114.757 114.554 0.320 0.000 2.916 95 T HA 0.686 5.010 4.350 -0.044 0.000 0.292 95 T C 0.072 174.890 174.700 0.197 0.000 1.055 95 T CA -0.977 61.298 62.100 0.292 0.000 1.009 95 T CB 1.576 70.804 68.868 0.600 0.000 1.118 95 T HN 0.350 nan 8.240 nan 0.000 0.497 96 M N 2.363 122.009 119.600 0.076 0.000 2.535 96 M HA 0.558 5.011 4.480 -0.044 0.000 0.314 96 M C -1.134 175.115 176.300 -0.084 0.000 1.153 96 M CA -0.797 54.444 55.300 -0.099 0.000 0.924 96 M CB 2.401 34.907 32.600 -0.157 0.000 1.710 96 M HN 0.811 nan 8.290 nan 0.000 0.451 97 W N 2.344 123.516 121.300 -0.213 0.000 2.882 97 W HA 0.784 5.397 4.660 -0.079 0.000 0.345 97 W C -2.474 173.876 176.519 -0.281 0.000 1.125 97 W CA -1.039 56.041 57.345 -0.443 0.000 1.167 97 W CB 0.879 29.748 29.460 -0.985 0.000 1.431 97 W HN 0.505 nan 8.180 nan 0.000 0.543 98 L N 3.547 124.839 121.223 0.115 0.000 2.349 98 L HA 0.376 4.689 4.340 -0.044 0.000 0.278 98 L C -0.835 176.162 176.870 0.213 0.000 0.996 98 L CA -1.049 53.879 54.840 0.147 0.000 0.825 98 L CB 1.875 43.944 42.059 0.017 0.000 1.243 98 L HN 0.296 nan 8.230 nan 0.000 0.412 99 L N 4.609 126.019 121.223 0.311 0.000 2.276 99 L HA 0.533 4.847 4.340 -0.044 0.000 0.286 99 L C -0.312 176.626 176.870 0.112 0.000 1.024 99 L CA -0.255 54.688 54.840 0.171 0.000 0.826 99 L CB 1.176 43.300 42.059 0.109 0.000 1.211 99 L HN 0.559 nan 8.230 nan 0.000 0.422 100 R N 3.338 123.886 120.500 0.080 0.000 2.294 100 R HA 0.672 4.985 4.340 -0.044 0.000 0.319 100 R C -0.838 175.481 176.300 0.032 0.000 0.984 100 R CA -0.068 56.056 56.100 0.040 0.000 0.861 100 R CB 1.241 31.555 30.300 0.024 0.000 1.104 100 R HN 0.755 nan 8.270 nan 0.000 0.451 101 S N 1.778 117.478 115.700 0.001 0.000 2.617 101 S HA 0.293 4.737 4.470 -0.044 0.000 0.283 101 S C -0.751 173.835 174.600 -0.022 0.000 1.189 101 S CA -0.625 57.567 58.200 -0.014 0.000 1.036 101 S CB 1.490 64.666 63.200 -0.040 0.000 1.014 101 S HN 0.687 nan 8.310 nan 0.000 0.522 102 S N 2.131 117.821 115.700 -0.017 0.000 2.505 102 S HA 0.436 4.879 4.470 -0.044 0.000 0.276 102 S C -0.140 174.440 174.600 -0.032 0.000 1.274 102 S CA -0.726 57.463 58.200 -0.019 0.000 1.053 102 S CB -0.478 62.716 63.200 -0.010 0.000 0.919 102 S HN 0.596 nan 8.310 nan 0.000 0.490 103 V N 3.623 123.515 119.914 -0.036 0.000 2.994 103 V HA 0.634 4.728 4.120 -0.044 0.000 0.318 103 V C 0.587 176.668 176.094 -0.022 0.000 1.085 103 V CA -0.900 61.375 62.300 -0.042 0.000 0.998 103 V CB 1.675 33.458 31.823 -0.067 0.000 1.063 103 V HN 0.804 nan 8.190 nan 0.000 0.447 104 N N 0.784 119.474 118.700 -0.016 0.000 2.305 104 N HA 0.057 4.770 4.740 -0.044 0.000 0.179 104 N C 0.038 175.549 175.510 0.001 0.000 1.019 104 N CA 1.141 54.188 53.050 -0.005 0.000 0.869 104 N CB 0.089 38.575 38.487 -0.001 0.000 1.000 104 N HN 0.982 nan 8.380 nan 0.000 0.431 105 D N 0.139 120.542 120.400 0.005 0.000 2.217 105 D HA 0.189 4.802 4.640 -0.044 0.000 0.243 105 D C 0.975 177.289 176.300 0.024 0.000 1.054 105 D CA -0.469 53.542 54.000 0.018 0.000 0.838 105 D CB 1.472 42.288 40.800 0.028 0.000 1.162 105 D HN -0.067 nan 8.370 nan 0.000 0.472 106 I N 3.079 123.666 120.570 0.028 0.000 2.761 106 I HA -0.109 4.035 4.170 -0.044 0.000 0.266 106 I C 1.487 177.647 176.117 0.071 0.000 1.239 106 I CA 1.106 62.428 61.300 0.038 0.000 1.451 106 I CB -0.047 37.972 38.000 0.033 0.000 1.096 106 I HN 0.642 nan 8.210 nan 0.000 0.465 107 G N -0.350 108.500 108.800 0.083 0.000 2.511 107 G HA2 -0.167 3.766 3.960 -0.044 0.000 0.217 107 G HA3 -0.167 3.766 3.960 -0.044 0.000 0.217 107 G C 0.998 176.039 174.900 0.235 0.000 1.133 107 G CA 0.353 45.538 45.100 0.141 0.000 0.792 107 G HN 0.361 nan 8.290 nan 0.000 0.539 108 D N -0.050 120.416 120.400 0.110 0.000 2.349 108 D HA 0.051 4.664 4.640 -0.044 0.000 0.214 108 D C 1.554 177.734 176.300 -0.199 0.000 1.063 108 D CA 0.022 54.000 54.000 -0.036 0.000 0.847 108 D CB 0.368 41.126 40.800 -0.071 0.000 0.933 108 D HN 0.249 nan 8.370 nan 0.000 0.513 109 D N 0.701 121.082 120.400 -0.033 0.000 2.133 109 D HA -0.190 4.424 4.640 -0.044 0.000 0.195 109 D C 2.043 178.302 176.300 -0.068 0.000 0.997 109 D CA 1.149 55.127 54.000 -0.036 0.000 0.840 109 D CB -0.106 40.720 40.800 0.043 0.000 0.947 109 D HN 0.342 nan 8.370 nan 0.000 0.452 110 W N 1.885 123.187 121.300 0.004 0.000 2.341 110 W HA -0.187 4.490 4.660 0.028 0.000 0.283 110 W C 0.982 177.504 176.519 0.005 0.000 1.215 110 W CA 1.224 58.571 57.345 0.002 0.000 1.211 110 W CB -0.853 28.607 29.460 0.001 0.000 1.131 110 W HN 0.219 nan 8.180 nan 0.000 0.552 111 K N 0.272 120.084 120.400 -0.981 0.000 2.440 111 K HA 0.542 4.835 4.320 -0.044 0.000 0.206 111 K C 1.399 177.746 176.600 -0.422 0.000 1.025 111 K CA 0.550 56.289 56.287 -0.914 0.000 1.135 111 K CB 0.160 31.732 32.500 -1.547 0.000 0.856 111 K HN -0.045 nan 8.250 nan 0.000 0.502 112 A N 0.793 123.456 122.820 -0.263 0.000 2.308 112 A HA 0.141 4.434 4.320 -0.044 0.000 0.217 112 A C 0.137 177.678 177.584 -0.071 0.000 1.216 112 A CA 0.069 52.016 52.037 -0.151 0.000 0.864 112 A CB 0.212 19.144 19.000 -0.113 0.000 0.902 112 A HN 0.238 nan 8.150 nan 0.000 0.499 113 T N 1.233 115.755 114.554 -0.053 0.000 2.833 113 T HA 0.449 4.772 4.350 -0.044 0.000 0.297 113 T C -0.201 174.510 174.700 0.020 0.000 1.015 113 T CA -0.443 61.657 62.100 -0.001 0.000 0.963 113 T CB 1.051 69.920 68.868 0.002 0.000 0.955 113 T HN 0.370 nan 8.240 nan 0.000 0.449 114 R N 1.354 121.902 120.500 0.080 0.000 2.532 114 R HA 0.779 5.093 4.340 -0.044 0.000 0.272 114 R C -0.588 175.784 176.300 0.119 0.000 1.032 114 R CA -0.782 55.395 56.100 0.128 0.000 1.089 114 R CB 1.476 31.920 30.300 0.239 0.000 1.098 114 R HN 0.389 nan 8.270 nan 0.000 0.526 115 V N 0.720 120.565 119.914 -0.115 0.000 2.876 115 V HA 0.911 5.005 4.120 -0.044 0.000 0.312 115 V C -0.404 175.035 176.094 -1.092 0.000 1.085 115 V CA -0.020 61.977 62.300 -0.505 0.000 0.945 115 V CB 1.884 33.519 31.823 -0.313 0.000 1.017 115 V HN 0.946 nan 8.190 nan 0.000 0.428 116 G N 4.493 112.134 108.800 -1.932 0.000 2.500 116 G HA2 0.575 4.508 3.960 -0.044 0.000 0.299 116 G HA3 0.575 4.508 3.960 -0.044 0.000 0.299 116 G C -1.456 172.634 174.900 -1.350 0.000 1.242 116 G CA -0.073 44.104 45.100 -1.538 0.000 0.859 116 G HN 1.534 nan 8.290 nan 0.000 0.481 117 I N -2.857 117.373 120.570 -0.568 0.000 3.042 117 I HA 0.864 5.008 4.170 -0.044 0.000 0.310 117 I C -1.417 174.902 176.117 0.337 0.000 1.117 117 I CA -1.159 60.064 61.300 -0.129 0.000 1.003 117 I CB 2.738 40.712 38.000 -0.043 0.000 1.228 117 I HN 0.339 nan 8.210 nan 0.000 0.443 118 N N 2.604 121.518 118.700 0.356 0.000 2.371 118 N HA 0.569 5.282 4.740 -0.044 0.000 0.280 118 N C -1.709 173.869 175.510 0.114 0.000 1.084 118 N CA -0.298 52.896 53.050 0.240 0.000 0.892 118 N CB 2.793 41.486 38.487 0.343 0.000 1.653 118 N HN 0.630 nan 8.380 nan 0.000 0.480 119 I N 2.181 122.718 120.570 -0.054 0.000 2.378 119 I HA 0.451 4.594 4.170 -0.044 0.000 0.291 119 I C -0.845 175.202 176.117 -0.116 0.000 0.992 119 I CA -0.526 60.797 61.300 0.038 0.000 1.154 119 I CB 0.936 38.979 38.000 0.073 0.000 1.315 119 I HN 0.305 nan 8.210 nan 0.000 0.448 120 F N 3.591 123.660 119.950 0.198 0.000 2.495 120 F HA 0.571 5.070 4.527 -0.046 0.000 0.327 120 F C 0.491 176.495 175.800 0.340 0.000 1.103 120 F CA -0.539 57.596 58.000 0.225 0.000 0.949 120 F CB 2.244 41.297 39.000 0.088 0.000 1.142 120 F HN 0.352 nan 8.300 nan 0.000 0.457 121 T N -0.334 114.551 114.554 0.551 0.000 2.930 121 T HA 0.594 4.917 4.350 -0.044 0.000 0.290 121 T C -0.295 174.625 174.700 0.366 0.000 1.052 121 T CA -1.319 61.071 62.100 0.484 0.000 1.017 121 T CB 1.489 70.501 68.868 0.242 0.000 1.137 121 T HN 0.479 nan 8.240 nan 0.000 0.511 122 R N 0.765 121.270 120.500 0.009 0.000 2.590 122 R HA 0.328 4.642 4.340 -0.044 0.000 0.274 122 R C 0.058 176.262 176.300 -0.159 0.000 1.061 122 R CA -0.821 55.060 56.100 -0.365 0.000 1.081 122 R CB 0.237 30.210 30.300 -0.544 0.000 0.984 122 R HN 0.384 nan 8.270 nan 0.000 0.448 123 L N 0.000 121.113 121.223 -0.183 0.000 2.949 123 L HA 0.000 4.313 4.340 -0.044 0.000 0.249 123 L CA 0.000 54.784 54.840 -0.094 0.000 0.813 123 L CB 0.000 42.007 42.059 -0.087 0.000 0.961 123 L HN 0.000 nan 8.230 nan 0.000 0.502