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 1jvl_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KCVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL MKGTLTLK 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 0.000 177.585 177.584 0.002 0.000 1.274 1 A CA 0.000 52.041 52.037 0.006 0.000 0.836 1 A CB 0.000 19.011 19.000 0.019 0.000 0.831 2 E N -0.406 119.795 120.200 0.002 0.000 2.404 2 E HA 0.339 4.675 4.350 -0.024 0.000 0.261 2 E C -0.415 176.189 176.600 0.006 0.000 1.074 2 E CA -0.022 56.366 56.400 -0.020 0.000 0.917 2 E CB 0.692 30.374 29.700 -0.030 0.000 0.965 2 E HN 0.571 nan 8.360 nan 0.000 0.433 3 c N 2.280 120.834 118.600 -0.077 0.000 2.778 3 c HA 0.280 4.836 4.570 -0.024 0.000 0.252 3 c C -0.237 173.468 174.090 -0.642 0.000 1.693 3 c CA -0.478 55.787 56.329 -0.107 0.000 1.724 3 c CB -1.490 40.979 42.510 -0.068 0.000 3.153 3 c HN 0.613 nan 8.230 nan 0.000 0.493 4 S N -0.694 114.625 115.700 -0.635 0.000 2.596 4 S HA 0.847 5.303 4.470 -0.024 0.000 0.270 4 S C -1.486 172.798 174.600 -0.527 0.000 1.155 4 S CA -0.616 57.074 58.200 -0.850 0.000 0.827 4 S CB 1.988 64.888 63.200 -0.501 0.000 1.130 4 S HN 0.358 nan 8.310 nan 0.000 0.467 5 V N 0.807 120.431 119.914 -0.483 0.000 2.969 5 V HA 0.537 4.642 4.120 -0.024 0.000 0.304 5 V C -2.087 173.843 176.094 -0.274 0.000 1.192 5 V CA -0.599 61.551 62.300 -0.250 0.000 0.962 5 V CB 2.174 33.938 31.823 -0.098 0.000 1.045 5 V HN 1.061 nan 8.190 nan 0.000 0.428 6 D N 5.934 126.219 120.400 -0.191 0.000 2.233 6 D HA 0.605 5.231 4.640 -0.024 0.000 0.240 6 D C -0.510 175.695 176.300 -0.158 0.000 1.074 6 D CA 0.215 54.111 54.000 -0.173 0.000 0.838 6 D CB 2.061 42.792 40.800 -0.115 0.000 1.124 6 D HN 0.480 nan 8.370 nan 0.000 0.475 7 I N 1.402 121.863 120.570 -0.181 0.000 2.608 7 I HA 0.233 4.389 4.170 -0.024 0.000 0.295 7 I C -0.168 175.931 176.117 -0.030 0.000 1.049 7 I CA -0.765 60.448 61.300 -0.145 0.000 1.063 7 I CB 2.154 39.960 38.000 -0.323 0.000 1.248 7 I HN -0.011 nan 8.210 nan 0.000 0.424 8 Q N 3.023 122.856 119.800 0.054 0.000 2.365 8 Q HA 0.652 4.977 4.340 -0.024 0.000 0.269 8 Q C -0.459 175.630 176.000 0.149 0.000 1.061 8 Q CA -0.850 55.004 55.803 0.085 0.000 0.816 8 Q CB 2.929 31.694 28.738 0.044 0.000 1.325 8 Q HN 0.838 nan 8.270 nan 0.000 0.446 9 G N 1.728 110.546 108.800 0.031 0.000 2.557 9 G HA2 0.461 4.407 3.960 -0.024 0.000 0.310 9 G HA3 0.461 4.407 3.960 -0.024 0.000 0.310 9 G C -0.778 173.889 174.900 -0.387 0.000 1.328 9 G CA -0.453 44.481 45.100 -0.276 0.000 0.945 9 G HN 0.641 nan 8.290 nan 0.000 0.494 10 N N 0.518 119.023 118.700 -0.325 0.000 2.813 10 N HA 0.339 5.064 4.740 -0.024 0.000 0.320 10 N C 0.213 175.699 175.510 -0.039 0.000 1.315 10 N CA -0.926 52.015 53.050 -0.182 0.000 0.871 10 N CB 0.936 39.379 38.487 -0.073 0.000 1.241 10 N HN 0.127 nan 8.380 nan 0.000 0.602 11 D N -1.140 119.282 120.400 0.036 0.000 2.312 11 D HA -0.057 4.568 4.640 -0.024 0.000 0.211 11 D C 0.528 176.822 176.300 -0.010 0.000 0.964 11 D CA 1.027 55.062 54.000 0.059 0.000 0.877 11 D CB -0.076 40.766 40.800 0.070 0.000 0.924 11 D HN 0.477 nan 8.370 nan 0.000 0.515 12 Q N -0.157 119.619 119.800 -0.040 0.000 2.373 12 Q HA 0.201 4.527 4.340 -0.024 0.000 0.206 12 Q C 0.541 176.468 176.000 -0.122 0.000 0.942 12 Q CA -0.199 55.566 55.803 -0.063 0.000 0.953 12 Q CB -0.293 28.416 28.738 -0.049 0.000 1.022 12 Q HN 0.171 nan 8.270 nan 0.000 0.502 13 M N 0.959 120.458 119.600 -0.168 0.000 2.298 13 M HA -0.306 4.159 4.480 -0.024 0.000 0.196 13 M C -1.221 174.864 176.300 -0.359 0.000 0.531 13 M CA 0.626 55.734 55.300 -0.320 0.000 0.459 13 M CB -0.744 31.636 32.600 -0.368 0.000 1.279 13 M HN 0.428 nan 8.290 nan 0.000 0.915 14 Q N -0.377 119.196 119.800 -0.377 0.000 2.418 14 Q HA 0.653 4.978 4.340 -0.024 0.000 0.282 14 Q C -1.455 174.386 176.000 -0.266 0.000 1.044 14 Q CA -1.098 54.525 55.803 -0.300 0.000 0.813 14 Q CB 1.322 29.986 28.738 -0.123 0.000 1.428 14 Q HN 0.199 nan 8.270 nan 0.000 0.402 15 F N 2.188 122.105 119.950 -0.055 0.000 2.377 15 F HA 0.233 4.745 4.527 -0.024 0.000 0.328 15 F C 1.313 177.132 175.800 0.032 0.000 1.094 15 F CA -1.052 56.957 58.000 0.015 0.000 1.093 15 F CB 1.055 40.169 39.000 0.190 0.000 1.214 15 F HN 0.749 nan 8.300 nan 0.000 0.518 16 N N 0.002 118.852 118.700 0.250 0.000 2.362 16 N HA 0.008 4.733 4.740 -0.024 0.000 0.211 16 N C -0.266 175.325 175.510 0.136 0.000 1.170 16 N CA 0.244 53.377 53.050 0.137 0.000 0.828 16 N CB 0.319 38.853 38.487 0.079 0.000 1.034 16 N HN 0.543 nan 8.380 nan 0.000 0.475 17 T N -0.347 114.332 114.554 0.207 0.000 2.977 17 T HA 0.260 4.595 4.350 -0.024 0.000 0.345 17 T C -0.981 173.925 174.700 0.343 0.000 1.562 17 T CA -0.793 61.429 62.100 0.204 0.000 1.090 17 T CB 0.405 69.354 68.868 0.135 0.000 1.383 17 T HN 0.430 nan 8.240 nan 0.000 0.484 18 N N 1.832 120.706 118.700 0.290 0.000 2.170 18 N HA 0.548 5.273 4.740 -0.024 0.000 0.222 18 N C -0.135 175.537 175.510 0.270 0.000 1.218 18 N CA -0.691 52.522 53.050 0.272 0.000 0.889 18 N CB 1.100 39.667 38.487 0.134 0.000 1.083 18 N HN 0.609 nan 8.380 nan 0.000 0.520 19 A N 1.007 124.032 122.820 0.343 0.000 2.488 19 A HA 0.631 4.937 4.320 -0.024 0.000 0.295 19 A C -1.464 176.290 177.584 0.283 0.000 1.045 19 A CA -0.562 51.657 52.037 0.304 0.000 0.703 19 A CB 1.282 20.381 19.000 0.165 0.000 1.271 19 A HN 0.222 nan 8.150 nan 0.000 0.400 20 I N 1.479 122.228 120.570 0.299 0.000 2.498 20 I HA 0.471 4.627 4.170 -0.024 0.000 0.290 20 I C -0.423 175.746 176.117 0.088 0.000 1.032 20 I CA -0.393 61.002 61.300 0.159 0.000 1.073 20 I CB 2.740 40.811 38.000 0.120 0.000 1.251 20 I HN 0.587 nan 8.210 nan 0.000 0.426 21 T N 5.288 119.859 114.554 0.028 0.000 2.786 21 T HA 0.424 4.759 4.350 -0.024 0.000 0.283 21 T C -0.394 174.238 174.700 -0.113 0.000 0.992 21 T CA -0.421 61.672 62.100 -0.012 0.000 0.954 21 T CB 1.658 70.541 68.868 0.024 0.000 0.934 21 T HN 0.147 nan 8.240 nan 0.000 0.440 22 V N 4.113 123.906 119.914 -0.202 0.000 2.350 22 V HA 0.253 4.359 4.120 -0.024 0.000 0.276 22 V C 0.453 176.481 176.094 -0.109 0.000 1.028 22 V CA -0.930 61.173 62.300 -0.329 0.000 0.860 22 V CB 1.367 32.887 31.823 -0.505 0.000 0.990 22 V HN 0.839 nan 8.190 nan 0.000 0.453 23 D N 4.269 124.648 120.400 -0.034 0.000 2.383 23 D HA 0.072 4.698 4.640 -0.024 0.000 0.252 23 D C 1.051 177.350 176.300 -0.002 0.000 1.166 23 D CA -0.142 53.859 54.000 0.001 0.000 0.879 23 D CB 1.092 41.907 40.800 0.025 0.000 1.164 23 D HN 0.480 nan 8.370 nan 0.000 0.462 24 K N 1.307 121.708 120.400 0.003 0.000 2.442 24 K HA -0.113 4.193 4.320 -0.024 0.000 0.199 24 K C 1.760 178.366 176.600 0.009 0.000 1.044 24 K CA 0.820 57.112 56.287 0.007 0.000 0.941 24 K CB 0.063 32.572 32.500 0.015 0.000 0.759 24 K HN 0.379 nan 8.250 nan 0.000 0.472 25 S N -0.235 115.471 115.700 0.009 0.000 2.527 25 S HA -0.003 4.452 4.470 -0.024 0.000 0.222 25 S C 0.967 175.571 174.600 0.006 0.000 0.985 25 S CA -0.325 57.880 58.200 0.008 0.000 0.921 25 S CB -0.323 62.882 63.200 0.007 0.000 0.772 25 S HN 0.139 nan 8.310 nan 0.000 0.529 26 c N 3.082 121.689 118.600 0.012 0.000 2.637 26 c HA 0.402 4.958 4.570 -0.024 0.000 0.418 26 c C 1.704 175.792 174.090 -0.003 0.000 1.319 26 c CA -0.621 55.715 56.329 0.013 0.000 1.949 26 c CB 0.643 43.187 42.510 0.057 0.000 2.639 26 c HN 0.462 nan 8.230 nan 0.000 0.594 27 K N 1.183 121.573 120.400 -0.018 0.000 2.276 27 K HA 0.057 4.362 4.320 -0.024 0.000 0.198 27 K C 0.667 177.242 176.600 -0.042 0.000 1.052 27 K CA 0.785 57.059 56.287 -0.021 0.000 0.984 27 K CB 0.065 32.552 32.500 -0.021 0.000 0.836 27 K HN 0.905 nan 8.250 nan 0.000 0.490 28 Q N -1.039 118.717 119.800 -0.073 0.000 2.421 28 Q HA 0.523 4.848 4.340 -0.024 0.000 0.280 28 Q C -1.478 174.413 176.000 -0.182 0.000 1.085 28 Q CA -0.910 54.809 55.803 -0.141 0.000 0.807 28 Q CB 1.931 30.591 28.738 -0.129 0.000 1.405 28 Q HN -0.093 nan 8.270 nan 0.000 0.419 29 F N 0.705 120.292 119.950 -0.605 0.000 2.547 29 F HA 0.558 5.076 4.527 -0.015 0.000 0.316 29 F C -1.329 174.085 175.800 -0.643 0.000 1.121 29 F CA -0.246 57.364 58.000 -0.650 0.000 0.911 29 F CB 2.646 41.151 39.000 -0.825 0.000 1.179 29 F HN 0.644 nan 8.300 nan 0.000 0.443 30 T N 5.216 119.160 114.554 -1.016 0.000 2.807 30 T HA 0.610 4.945 4.350 -0.024 0.000 0.279 30 T C -1.139 173.102 174.700 -0.765 0.000 0.993 30 T CA -0.578 61.118 62.100 -0.674 0.000 0.970 30 T CB 1.649 70.231 68.868 -0.475 0.000 0.950 30 T HN 0.330 nan 8.240 nan 0.000 0.441 31 V N 4.647 124.251 119.914 -0.516 0.000 2.378 31 V HA 0.398 4.504 4.120 -0.024 0.000 0.288 31 V C -0.391 175.439 176.094 -0.441 0.000 1.016 31 V CA -1.052 60.885 62.300 -0.605 0.000 0.840 31 V CB 1.459 32.654 31.823 -1.047 0.000 0.994 31 V HN 0.780 nan 8.190 nan 0.000 0.431 32 N N 4.617 123.097 118.700 -0.367 0.000 2.437 32 N HA 0.460 5.185 4.740 -0.024 0.000 0.259 32 N C -0.868 174.523 175.510 -0.199 0.000 0.983 32 N CA -0.385 52.525 53.050 -0.234 0.000 0.937 32 N CB 2.392 40.767 38.487 -0.186 0.000 1.122 32 N HN 0.507 nan 8.380 nan 0.000 0.499 33 L N 2.145 123.295 121.223 -0.122 0.000 2.307 33 L HA 0.529 4.854 4.340 -0.024 0.000 0.284 33 L C -0.103 176.792 176.870 0.041 0.000 1.023 33 L CA -0.257 54.564 54.840 -0.033 0.000 0.810 33 L CB 1.256 43.344 42.059 0.050 0.000 1.231 33 L HN 0.568 nan 8.230 nan 0.000 0.423 34 S N 2.553 118.295 115.700 0.072 0.000 2.599 34 S HA 0.533 4.989 4.470 -0.024 0.000 0.287 34 S C -1.018 173.687 174.600 0.175 0.000 1.105 34 S CA -0.717 57.547 58.200 0.108 0.000 0.899 34 S CB 1.507 64.743 63.200 0.061 0.000 1.100 34 S HN 0.745 nan 8.310 nan 0.000 0.482 35 H N 2.662 121.793 119.070 0.102 0.000 2.736 35 H HA 0.424 4.965 4.556 -0.024 0.000 0.271 35 H C -2.429 172.947 175.328 0.080 0.000 1.184 35 H CA -2.119 54.005 56.048 0.126 0.000 1.378 35 H CB 1.697 31.540 29.762 0.135 0.000 1.428 35 H HN 0.498 nan 8.280 nan 0.000 0.500 36 P HA 0.111 nan 4.420 nan 0.000 0.255 36 P C 0.746 178.168 177.300 0.203 0.000 1.357 36 P CA 0.098 63.303 63.100 0.174 0.000 0.839 36 P CB 0.280 32.033 31.700 0.089 0.000 1.356 37 G N 0.874 109.921 108.800 0.412 0.000 2.531 37 G HA2 0.170 4.115 3.960 -0.024 0.000 0.281 37 G HA3 0.170 4.115 3.960 -0.024 0.000 0.281 37 G C 0.345 175.325 174.900 0.134 0.000 1.382 37 G CA -0.466 44.809 45.100 0.292 0.000 1.045 37 G HN 0.056 nan 8.290 nan 0.000 0.533 38 N N -1.781 116.965 118.700 0.077 0.000 2.181 38 N HA 0.202 4.928 4.740 -0.024 0.000 0.207 38 N C 0.152 175.644 175.510 -0.030 0.000 1.182 38 N CA -0.227 52.828 53.050 0.009 0.000 0.893 38 N CB 0.626 39.123 38.487 0.018 0.000 1.032 38 N HN 0.193 nan 8.380 nan 0.000 0.513 39 L N 2.435 123.642 121.223 -0.027 0.000 2.395 39 L HA 0.409 4.734 4.340 -0.024 0.000 0.269 39 L C -1.917 174.868 176.870 -0.143 0.000 1.133 39 L CA -1.841 52.966 54.840 -0.055 0.000 0.812 39 L CB 0.545 42.593 42.059 -0.019 0.000 1.125 39 L HN -0.070 nan 8.230 nan 0.000 0.452 40 P HA 0.022 nan 4.420 nan 0.000 0.274 40 P C -0.059 177.182 177.300 -0.098 0.000 1.246 40 P CA -0.527 62.514 63.100 -0.097 0.000 0.795 40 P CB 1.003 32.682 31.700 -0.035 0.000 1.006 41 K N 0.927 121.289 120.400 -0.062 0.000 2.103 41 K HA -0.170 4.135 4.320 -0.024 0.000 0.207 41 K C 1.790 178.470 176.600 0.133 0.000 1.048 41 K CA 2.282 58.572 56.287 0.004 0.000 0.930 41 K CB -0.592 31.941 32.500 0.054 0.000 0.716 41 K HN 0.633 nan 8.250 nan 0.000 0.444 42 C N -0.949 118.439 119.300 0.148 0.000 2.432 42 C HA 0.067 4.512 4.460 -0.024 0.000 0.282 42 C C 2.176 177.373 174.990 0.345 0.000 1.388 42 C CA 0.007 59.181 59.018 0.260 0.000 1.777 42 C CB -0.679 27.148 27.740 0.145 0.000 1.882 42 C HN 0.221 nan 8.230 nan 0.000 0.520 43 V N -0.662 119.339 119.914 0.144 0.000 3.151 43 V HA 0.273 4.379 4.120 -0.024 0.000 0.241 43 V C 1.263 177.229 176.094 -0.213 0.000 1.173 43 V CA 1.063 63.420 62.300 0.095 0.000 1.154 43 V CB 0.017 31.869 31.823 0.048 0.000 0.898 43 V HN 0.470 nan 8.190 nan 0.000 0.473 44 M N 1.332 120.719 119.600 -0.355 0.000 3.320 44 M HA 0.557 5.023 4.480 -0.024 0.000 0.414 44 M C 0.243 176.165 176.300 -0.631 0.000 1.553 44 M CA -0.497 54.514 55.300 -0.480 0.000 0.742 44 M CB 0.227 32.732 32.600 -0.158 0.000 1.434 44 M HN 0.156 nan 8.290 nan 0.000 0.505 45 G N 0.515 108.843 108.800 -0.787 0.000 2.467 45 G HA2 0.468 4.413 3.960 -0.024 0.000 0.257 45 G HA3 0.468 4.413 3.960 -0.024 0.000 0.257 45 G C -0.908 173.813 174.900 -0.299 0.000 1.227 45 G CA -0.132 44.778 45.100 -0.316 0.000 0.835 45 G HN 0.604 nan 8.290 nan 0.000 0.556 46 H N 0.524 119.746 119.070 0.253 0.000 2.717 46 H HA 0.393 4.935 4.556 -0.024 0.000 0.366 46 H C -0.344 175.183 175.328 0.332 0.000 1.132 46 H CA -0.814 55.397 56.048 0.271 0.000 1.180 46 H CB 2.419 32.288 29.762 0.179 0.000 1.678 46 H HN 0.694 nan 8.280 nan 0.000 0.537 47 N N 0.345 119.351 118.700 0.511 0.000 2.571 47 N HA 0.208 4.933 4.740 -0.024 0.000 0.273 47 N C -1.566 174.272 175.510 0.546 0.000 1.340 47 N CA -0.957 52.366 53.050 0.454 0.000 0.789 47 N CB 1.795 40.498 38.487 0.360 0.000 1.514 47 N HN 0.614 nan 8.380 nan 0.000 0.499 48 W N 1.216 122.660 121.300 0.241 0.000 2.411 48 W HA 0.691 5.335 4.660 -0.025 0.000 0.317 48 W C -1.806 174.729 176.519 0.026 0.000 1.030 48 W CA -0.533 56.892 57.345 0.132 0.000 1.239 48 W CB 1.037 30.478 29.460 -0.032 0.000 1.304 48 W HN 0.349 nan 8.180 nan 0.000 0.437 49 V N 7.695 127.272 119.914 -0.562 0.000 2.656 49 V HA 0.482 4.588 4.120 -0.024 0.000 0.307 49 V C -0.991 174.361 176.094 -1.236 0.000 1.051 49 V CA -1.056 60.819 62.300 -0.709 0.000 0.893 49 V CB 1.502 32.950 31.823 -0.623 0.000 0.999 49 V HN 0.420 nan 8.190 nan 0.000 0.426 50 L N 4.797 125.504 121.223 -0.860 0.000 2.341 50 L HA 0.925 5.251 4.340 -0.024 0.000 0.278 50 L C 0.011 176.720 176.870 -0.268 0.000 1.005 50 L CA 0.585 55.021 54.840 -0.674 0.000 0.818 50 L CB 1.812 43.458 42.059 -0.687 0.000 1.259 50 L HN 0.948 nan 8.230 nan 0.000 0.418 51 S N 1.126 116.819 115.700 -0.011 0.000 2.688 51 S HA 0.710 5.166 4.470 -0.024 0.000 0.275 51 S C -0.391 174.373 174.600 0.274 0.000 1.175 51 S CA -0.190 58.108 58.200 0.162 0.000 0.818 51 S CB 0.994 64.352 63.200 0.265 0.000 1.157 51 S HN 0.849 nan 8.310 nan 0.000 0.482 52 T N -1.068 113.620 114.554 0.222 0.000 2.868 52 T HA 0.618 4.953 4.350 -0.024 0.000 0.292 52 T C 1.652 176.383 174.700 0.052 0.000 1.028 52 T CA -0.212 61.953 62.100 0.107 0.000 1.059 52 T CB 0.516 69.384 68.868 -0.000 0.000 0.991 52 T HN 1.344 nan 8.240 nan 0.000 0.531 53 A N 1.489 124.291 122.820 -0.030 0.000 1.908 53 A HA 0.108 4.413 4.320 -0.024 0.000 0.218 53 A C 2.640 180.189 177.584 -0.057 0.000 1.181 53 A CA 1.878 53.890 52.037 -0.041 0.000 0.627 53 A CB -1.533 17.425 19.000 -0.069 0.000 0.818 53 A HN 1.253 nan 8.150 nan 0.000 0.445 54 A N -0.475 122.312 122.820 -0.055 0.000 1.972 54 A HA -0.147 4.159 4.320 -0.024 0.000 0.219 54 A C 1.692 179.250 177.584 -0.043 0.000 1.169 54 A CA 1.803 53.810 52.037 -0.051 0.000 0.635 54 A CB -0.396 18.577 19.000 -0.044 0.000 0.810 54 A HN 0.448 nan 8.150 nan 0.000 0.446 55 D N -1.147 119.242 120.400 -0.018 0.000 2.323 55 D HA -0.023 4.603 4.640 -0.024 0.000 0.209 55 D C 1.763 178.043 176.300 -0.034 0.000 0.973 55 D CA 0.674 54.672 54.000 -0.003 0.000 0.874 55 D CB -0.209 40.618 40.800 0.044 0.000 0.930 55 D HN 0.546 nan 8.370 nan 0.000 0.521 56 M N 0.609 120.154 119.600 -0.092 0.000 2.110 56 M HA -0.363 4.102 4.480 -0.024 0.000 0.257 56 M C 2.170 178.238 176.300 -0.388 0.000 1.071 56 M CA 1.849 56.935 55.300 -0.358 0.000 1.096 56 M CB 0.008 32.303 32.600 -0.508 0.000 1.300 56 M HN -0.167 nan 8.290 nan 0.000 0.411 57 Q N 0.088 119.731 119.800 -0.261 0.000 2.077 57 Q HA -0.129 4.196 4.340 -0.024 0.000 0.206 57 Q C 1.870 177.790 176.000 -0.133 0.000 0.989 57 Q CA 2.598 58.283 55.803 -0.197 0.000 0.853 57 Q CB -1.112 27.546 28.738 -0.134 0.000 0.907 57 Q HN 0.713 nan 8.270 nan 0.000 0.418 58 G N -0.808 107.937 108.800 -0.090 0.000 2.418 58 G HA2 -0.201 3.744 3.960 -0.024 0.000 0.217 58 G HA3 -0.201 3.744 3.960 -0.024 0.000 0.217 58 G C 1.461 176.345 174.900 -0.027 0.000 1.158 58 G CA 1.018 46.089 45.100 -0.048 0.000 0.771 58 G HN 0.319 nan 8.290 nan 0.000 0.545 59 V N 0.408 120.314 119.914 -0.013 0.000 2.343 59 V HA -0.152 3.954 4.120 -0.024 0.000 0.247 59 V C 3.005 179.134 176.094 0.057 0.000 1.051 59 V CA 1.395 63.732 62.300 0.061 0.000 1.036 59 V CB -0.290 31.654 31.823 0.202 0.000 0.654 59 V HN 0.243 nan 8.190 nan 0.000 0.451 60 V N -0.161 119.730 119.914 -0.038 0.000 2.358 60 V HA -0.250 3.855 4.120 -0.024 0.000 0.246 60 V C 2.559 178.636 176.094 -0.030 0.000 1.047 60 V CA 2.593 64.871 62.300 -0.037 0.000 1.035 60 V CB -0.838 30.884 31.823 -0.170 0.000 0.658 60 V HN 0.613 nan 8.190 nan 0.000 0.452 61 T N -0.322 114.204 114.554 -0.046 0.000 2.737 61 T HA -0.168 4.167 4.350 -0.024 0.000 0.265 61 T C 1.629 176.321 174.700 -0.013 0.000 1.038 61 T CA 1.672 63.750 62.100 -0.036 0.000 1.144 61 T CB -0.351 68.493 68.868 -0.041 0.000 0.866 61 T HN 0.469 nan 8.240 nan 0.000 0.434 62 D N 0.765 121.164 120.400 -0.002 0.000 2.219 62 D HA 0.019 4.644 4.640 -0.024 0.000 0.205 62 D C 2.294 178.612 176.300 0.029 0.000 0.970 62 D CA 0.896 54.902 54.000 0.009 0.000 0.851 62 D CB -0.670 40.135 40.800 0.009 0.000 0.943 62 D HN 0.474 nan 8.370 nan 0.000 0.488 63 G N 1.061 109.889 108.800 0.048 0.000 2.404 63 G HA2 -0.251 3.694 3.960 -0.024 0.000 0.215 63 G HA3 -0.251 3.694 3.960 -0.024 0.000 0.215 63 G C 1.554 176.540 174.900 0.144 0.000 1.174 63 G CA 0.657 45.813 45.100 0.093 0.000 0.780 63 G HN 0.200 nan 8.290 nan 0.000 0.537 64 M N 1.018 120.655 119.600 0.061 0.000 2.082 64 M HA -0.084 4.382 4.480 -0.024 0.000 0.258 64 M C 2.656 179.011 176.300 0.091 0.000 1.069 64 M CA 2.015 57.320 55.300 0.009 0.000 1.102 64 M CB -0.137 32.413 32.600 -0.084 0.000 1.336 64 M HN 0.272 nan 8.290 nan 0.000 0.404 65 A N -0.929 121.919 122.820 0.046 0.000 2.121 65 A HA -0.069 4.237 4.320 -0.024 0.000 0.218 65 A C 2.025 179.626 177.584 0.028 0.000 1.154 65 A CA 1.729 53.784 52.037 0.029 0.000 0.679 65 A CB -0.610 18.394 19.000 0.007 0.000 0.795 65 A HN 0.620 nan 8.150 nan 0.000 0.458 66 S N -1.043 114.681 115.700 0.039 0.000 2.453 66 S HA 0.363 4.819 4.470 -0.024 0.000 0.231 66 S C 1.145 175.688 174.600 -0.094 0.000 1.005 66 S CA 0.778 58.968 58.200 -0.016 0.000 0.949 66 S CB -0.422 62.769 63.200 -0.014 0.000 0.774 66 S HN 1.688 nan 8.310 nan 0.000 0.510 67 G N 0.756 109.479 108.800 -0.128 0.000 2.730 67 G HA2 -0.144 3.802 3.960 -0.024 0.000 0.686 67 G HA3 -0.144 3.802 3.960 -0.024 0.000 0.686 67 G C 0.069 174.390 174.900 -0.966 0.000 1.343 67 G CA -0.267 44.601 45.100 -0.386 0.000 0.826 67 G HN 0.258 nan 8.290 nan 0.000 0.582 68 L N 0.630 121.273 121.223 -0.967 0.000 2.079 68 L HA 0.003 4.329 4.340 -0.024 0.000 0.210 68 L C 2.728 179.364 176.870 -0.390 0.000 1.081 68 L CA 3.104 57.464 54.840 -0.800 0.000 0.752 68 L CB -0.519 41.356 42.059 -0.307 0.000 0.896 68 L HN 0.831 nan 8.230 nan 0.000 0.433 69 D N -1.523 118.720 120.400 -0.262 0.000 2.310 69 D HA -0.198 4.428 4.640 -0.024 0.000 0.212 69 D C 1.045 177.267 176.300 -0.129 0.000 0.965 69 D CA 0.803 54.716 54.000 -0.145 0.000 0.879 69 D CB -0.173 40.566 40.800 -0.101 0.000 0.921 69 D HN 0.314 nan 8.370 nan 0.000 0.510 70 K N 0.348 120.637 120.400 -0.185 0.000 2.399 70 K HA 0.063 4.368 4.320 -0.024 0.000 0.204 70 K C -0.282 176.252 176.600 -0.110 0.000 1.023 70 K CA -0.265 55.950 56.287 -0.121 0.000 1.127 70 K CB 0.470 32.906 32.500 -0.108 0.000 0.856 70 K HN -0.105 nan 8.250 nan 0.000 0.514 71 D N 0.148 120.462 120.400 -0.144 0.000 2.945 71 D HA -0.216 4.409 4.640 -0.024 0.000 0.225 71 D C -0.886 175.446 176.300 0.053 0.000 1.158 71 D CA 0.628 54.611 54.000 -0.027 0.000 0.805 71 D CB -1.623 39.213 40.800 0.060 0.000 1.098 71 D HN 0.266 nan 8.370 nan 0.000 0.426 72 Y N -2.528 117.764 120.300 -0.014 0.000 3.389 72 Y HA -0.259 4.276 4.550 -0.025 0.000 0.213 72 Y C 0.189 176.076 175.900 -0.021 0.000 1.272 72 Y CA 0.601 58.678 58.100 -0.039 0.000 1.444 72 Y CB -1.457 36.968 38.460 -0.057 0.000 1.445 72 Y HN 0.322 nan 8.280 nan 0.000 0.583 73 L N 0.229 121.481 121.223 0.049 0.000 2.464 73 L HA 0.328 4.653 4.340 -0.024 0.000 0.266 73 L C 0.152 177.012 176.870 -0.017 0.000 0.965 73 L CA -1.108 53.734 54.840 0.003 0.000 0.833 73 L CB 2.087 44.088 42.059 -0.097 0.000 1.296 73 L HN 0.044 nan 8.230 nan 0.000 0.405 74 K N 3.915 124.313 120.400 -0.003 0.000 2.451 74 K HA 0.217 4.523 4.320 -0.024 0.000 0.280 74 K C -2.345 174.245 176.600 -0.017 0.000 1.020 74 K CA -1.076 55.207 56.287 -0.007 0.000 1.008 74 K CB 0.857 33.358 32.500 0.002 0.000 0.917 74 K HN 0.183 nan 8.250 nan 0.000 0.478 75 P HA -0.008 nan 4.420 nan 0.000 0.269 75 P C -1.161 176.139 177.300 -0.000 0.000 1.209 75 P CA 0.293 63.388 63.100 -0.010 0.000 0.776 75 P CB 0.387 32.083 31.700 -0.007 0.000 0.876 76 D N -0.493 119.912 120.400 0.008 0.000 2.708 76 D HA -0.184 4.441 4.640 -0.024 0.000 0.236 76 D C -0.260 176.050 176.300 0.015 0.000 1.146 76 D CA 1.017 55.027 54.000 0.017 0.000 0.662 76 D CB -1.121 39.689 40.800 0.016 0.000 1.059 76 D HN 0.429 nan 8.370 nan 0.000 0.428 77 D N 0.518 120.924 120.400 0.010 0.000 2.352 77 D HA 0.121 4.746 4.640 -0.024 0.000 0.245 77 D C 1.288 177.604 176.300 0.025 0.000 1.224 77 D CA 0.041 54.049 54.000 0.013 0.000 0.879 77 D CB 0.733 41.535 40.800 0.005 0.000 1.057 77 D HN 0.115 nan 8.370 nan 0.000 0.491 78 S N 3.545 119.262 115.700 0.029 0.000 2.555 78 S HA -0.066 4.390 4.470 -0.024 0.000 0.230 78 S C 1.523 176.147 174.600 0.040 0.000 0.978 78 S CA 0.266 58.487 58.200 0.035 0.000 0.934 78 S CB 0.058 63.276 63.200 0.031 0.000 0.766 78 S HN 0.453 nan 8.310 nan 0.000 0.533 79 R N 0.586 121.111 120.500 0.041 0.000 2.193 79 R HA 0.187 4.513 4.340 -0.024 0.000 0.213 79 R C -0.153 176.183 176.300 0.059 0.000 1.055 79 R CA 0.304 56.435 56.100 0.053 0.000 0.995 79 R CB -0.148 30.184 30.300 0.054 0.000 0.893 79 R HN 0.290 nan 8.270 nan 0.000 0.459 80 V N 2.199 122.140 119.914 0.046 0.000 2.405 80 V HA 0.026 4.132 4.120 -0.024 0.000 0.264 80 V C 1.457 177.565 176.094 0.023 0.000 1.048 80 V CA 0.215 62.533 62.300 0.030 0.000 0.966 80 V CB 0.931 32.766 31.823 0.021 0.000 1.015 80 V HN 0.207 nan 8.190 nan 0.000 0.477 81 I N 3.608 124.157 120.570 -0.037 0.000 2.286 81 I HA 0.133 4.288 4.170 -0.024 0.000 0.245 81 I C 1.129 177.175 176.117 -0.117 0.000 1.104 81 I CA 1.310 62.558 61.300 -0.088 0.000 1.397 81 I CB 0.090 37.978 38.000 -0.188 0.000 1.072 81 I HN 0.718 nan 8.210 nan 0.000 0.417 82 A N -0.285 122.448 122.820 -0.144 0.000 2.612 82 A HA 0.707 5.013 4.320 -0.024 0.000 0.293 82 A C -1.375 176.266 177.584 0.095 0.000 1.075 82 A CA -0.423 51.573 52.037 -0.068 0.000 0.680 82 A CB 1.080 19.903 19.000 -0.295 0.000 1.279 82 A HN 0.486 nan 8.150 nan 0.000 0.411 83 H N -1.852 117.285 119.070 0.112 0.000 3.060 83 H HA 0.700 5.241 4.556 -0.026 0.000 0.330 83 H C -0.360 175.090 175.328 0.204 0.000 1.305 83 H CA -0.130 56.015 56.048 0.160 0.000 1.209 83 H CB 0.569 30.361 29.762 0.050 0.000 1.913 83 H HN 0.994 nan 8.280 nan 0.000 0.534 84 T N -0.821 113.912 114.554 0.299 0.000 2.880 84 T HA 0.518 4.853 4.350 -0.024 0.000 0.279 84 T C 0.064 174.949 174.700 0.308 0.000 0.990 84 T CA -1.156 61.063 62.100 0.197 0.000 0.938 84 T CB 1.120 70.125 68.868 0.227 0.000 1.206 84 T HN 0.673 nan 8.240 nan 0.000 0.573 85 K N -0.345 120.188 120.400 0.221 0.000 2.098 85 K HA 0.527 4.832 4.320 -0.024 0.000 0.244 85 K C -0.576 176.169 176.600 0.243 0.000 1.014 85 K CA -0.915 55.510 56.287 0.229 0.000 0.917 85 K CB 0.423 33.013 32.500 0.151 0.000 1.072 85 K HN 0.394 nan 8.250 nan 0.000 0.477 86 L N 2.874 124.231 121.223 0.225 0.000 2.319 86 L HA 0.324 4.649 4.340 -0.024 0.000 0.280 86 L C -0.532 176.462 176.870 0.206 0.000 1.099 86 L CA 0.141 55.133 54.840 0.253 0.000 0.828 86 L CB 0.115 42.332 42.059 0.263 0.000 1.150 86 L HN 0.508 nan 8.230 nan 0.000 0.442 87 I N 1.691 122.398 120.570 0.228 0.000 2.846 87 I HA 0.958 5.113 4.170 -0.024 0.000 0.307 87 I C 0.178 176.379 176.117 0.140 0.000 1.053 87 I CA -0.679 60.726 61.300 0.175 0.000 1.050 87 I CB 1.941 40.055 38.000 0.191 0.000 1.239 87 I HN 0.612 nan 8.210 nan 0.000 0.439 88 G N 1.354 110.154 108.800 -0.001 0.000 3.016 88 G HA2 0.408 4.354 3.960 -0.024 0.000 0.270 88 G HA3 0.408 4.354 3.960 -0.024 0.000 0.270 88 G C -0.767 173.834 174.900 -0.499 0.000 1.352 88 G CA -0.782 44.174 45.100 -0.241 0.000 1.060 88 G HN 0.787 nan 8.290 nan 0.000 0.538 89 S N -1.110 114.161 115.700 -0.715 0.000 2.573 89 S HA 0.341 4.797 4.470 -0.024 0.000 0.297 89 S C 1.721 176.220 174.600 -0.169 0.000 1.280 89 S CA 1.531 59.429 58.200 -0.503 0.000 1.061 89 S CB -0.268 62.768 63.200 -0.273 0.000 0.812 89 S HN 2.414 nan 8.310 nan 0.000 0.500 90 G N 3.348 112.123 108.800 -0.042 0.000 2.189 90 G HA2 -0.240 3.705 3.960 -0.024 0.000 0.267 90 G HA3 -0.240 3.705 3.960 -0.024 0.000 0.267 90 G C -0.063 174.851 174.900 0.024 0.000 0.975 90 G CA 0.734 45.840 45.100 0.009 0.000 0.644 90 G HN 0.760 nan 8.290 nan 0.000 0.537 91 E N 0.053 120.274 120.200 0.034 0.000 2.254 91 E HA 0.656 4.992 4.350 -0.024 0.000 0.261 91 E C 0.284 176.937 176.600 0.088 0.000 1.051 91 E CA -0.492 55.939 56.400 0.052 0.000 0.902 91 E CB 0.958 30.686 29.700 0.045 0.000 1.168 91 E HN 0.556 nan 8.360 nan 0.000 0.423 92 K N 0.464 120.905 120.400 0.068 0.000 2.532 92 K HA 0.648 4.953 4.320 -0.024 0.000 0.265 92 K C -1.712 174.917 176.600 0.049 0.000 0.948 92 K CA -0.895 55.430 56.287 0.063 0.000 0.842 92 K CB 2.202 34.722 32.500 0.033 0.000 1.392 92 K HN 0.347 nan 8.250 nan 0.000 0.436 93 D N -0.156 120.268 120.400 0.040 0.000 2.654 93 D HA 0.435 5.060 4.640 -0.024 0.000 0.231 93 D C -1.644 174.647 176.300 -0.015 0.000 1.239 93 D CA -0.211 53.804 54.000 0.026 0.000 0.790 93 D CB 2.656 43.495 40.800 0.065 0.000 1.480 93 D HN 0.564 nan 8.370 nan 0.000 0.442 94 S N 0.395 116.073 115.700 -0.037 0.000 2.542 94 S HA 0.752 5.208 4.470 -0.024 0.000 0.293 94 S C -1.443 173.117 174.600 -0.068 0.000 1.089 94 S CA -0.738 57.411 58.200 -0.085 0.000 0.961 94 S CB 1.957 65.094 63.200 -0.105 0.000 1.062 94 S HN 0.401 nan 8.310 nan 0.000 0.483 95 V N 2.417 122.278 119.914 -0.088 0.000 2.638 95 V HA 0.729 4.834 4.120 -0.024 0.000 0.306 95 V C -1.103 174.989 176.094 -0.004 0.000 1.052 95 V CA -0.039 62.251 62.300 -0.017 0.000 0.885 95 V CB 2.074 33.933 31.823 0.060 0.000 0.999 95 V HN 0.915 nan 8.190 nan 0.000 0.424 96 T N 8.043 122.608 114.554 0.018 0.000 2.812 96 T HA 0.737 5.072 4.350 -0.024 0.000 0.282 96 T C -0.870 173.891 174.700 0.102 0.000 0.990 96 T CA -0.109 61.965 62.100 -0.042 0.000 0.960 96 T CB 0.883 69.689 68.868 -0.104 0.000 0.948 96 T HN 0.694 nan 8.240 nan 0.000 0.438 97 F N -0.322 119.640 119.950 0.019 0.000 2.603 97 F HA 0.697 5.208 4.527 -0.027 0.000 0.317 97 F C -0.603 175.224 175.800 0.046 0.000 1.066 97 F CA -1.502 56.522 58.000 0.039 0.000 0.941 97 F CB 0.895 39.935 39.000 0.067 0.000 1.291 97 F HN 0.200 nan 8.300 nan 0.000 0.472 98 D N 1.723 122.239 120.400 0.193 0.000 2.348 98 D HA 0.156 4.782 4.640 -0.024 0.000 0.253 98 D C 1.234 177.622 176.300 0.148 0.000 1.161 98 D CA -0.034 54.020 54.000 0.090 0.000 0.876 98 D CB 2.253 43.104 40.800 0.086 0.000 1.160 98 D HN 0.486 nan 8.370 nan 0.000 0.459 99 V N 2.581 122.516 119.914 0.035 0.000 2.720 99 V HA -0.237 3.868 4.120 -0.024 0.000 0.256 99 V C 2.383 178.521 176.094 0.074 0.000 1.082 99 V CA 1.959 64.292 62.300 0.056 0.000 1.101 99 V CB -0.576 31.243 31.823 -0.008 0.000 0.693 99 V HN 0.616 nan 8.190 nan 0.000 0.479 100 S N -0.076 115.663 115.700 0.065 0.000 2.469 100 S HA -0.185 4.270 4.470 -0.024 0.000 0.238 100 S C 1.736 176.380 174.600 0.072 0.000 0.998 100 S CA 1.035 59.271 58.200 0.059 0.000 0.957 100 S CB -0.445 62.784 63.200 0.048 0.000 0.764 100 S HN 0.657 nan 8.310 nan 0.000 0.514 101 K N 0.441 120.897 120.400 0.093 0.000 2.432 101 K HA 0.223 4.529 4.320 -0.024 0.000 0.196 101 K C 0.153 176.784 176.600 0.051 0.000 1.038 101 K CA 0.305 56.639 56.287 0.078 0.000 0.986 101 K CB -0.186 32.368 32.500 0.089 0.000 0.782 101 K HN 0.446 nan 8.250 nan 0.000 0.485 102 L N 1.995 123.242 121.223 0.040 0.000 2.334 102 L HA 0.293 4.619 4.340 -0.024 0.000 0.275 102 L C -0.167 176.790 176.870 0.145 0.000 1.036 102 L CA -0.864 53.984 54.840 0.013 0.000 0.807 102 L CB 1.291 43.289 42.059 -0.102 0.000 1.231 102 L HN -0.002 nan 8.230 nan 0.000 0.438 103 K N 1.027 121.597 120.400 0.282 0.000 2.316 103 K HA 0.523 4.828 4.320 -0.024 0.000 0.251 103 K C -0.945 175.768 176.600 0.189 0.000 0.934 103 K CA -0.887 55.514 56.287 0.189 0.000 0.802 103 K CB 2.167 34.756 32.500 0.149 0.000 1.171 103 K HN 0.433 nan 8.250 nan 0.000 0.426 104 E N 0.504 120.771 120.200 0.112 0.000 2.398 104 E HA 0.124 4.459 4.350 -0.024 0.000 0.263 104 E C 0.687 177.319 176.600 0.053 0.000 1.046 104 E CA 0.857 57.308 56.400 0.085 0.000 0.908 104 E CB 0.585 30.318 29.700 0.056 0.000 0.963 104 E HN 0.952 nan 8.360 nan 0.000 0.431 105 G N 2.190 111.011 108.800 0.035 0.000 2.320 105 G HA2 -0.338 3.608 3.960 -0.024 0.000 0.242 105 G HA3 -0.338 3.608 3.960 -0.024 0.000 0.242 105 G C 0.376 175.245 174.900 -0.052 0.000 1.033 105 G CA 0.558 45.656 45.100 -0.003 0.000 0.620 105 G HN 0.547 nan 8.290 nan 0.000 0.517 106 E N 1.604 121.752 120.200 -0.087 0.000 2.383 106 E HA 0.533 4.869 4.350 -0.024 0.000 0.264 106 E C 0.456 176.799 176.600 -0.428 0.000 1.050 106 E CA 0.021 56.254 56.400 -0.278 0.000 0.896 106 E CB 0.262 29.732 29.700 -0.382 0.000 0.982 106 E HN 0.502 nan 8.360 nan 0.000 0.424 107 Q N 2.714 122.246 119.800 -0.447 0.000 2.303 107 Q HA 0.297 4.622 4.340 -0.024 0.000 0.257 107 Q C -1.133 174.592 176.000 -0.458 0.000 0.941 107 Q CA -0.490 55.118 55.803 -0.325 0.000 0.931 107 Q CB 1.019 29.658 28.738 -0.165 0.000 1.215 107 Q HN 0.498 nan 8.270 nan 0.000 0.437 108 Y N 1.339 121.655 120.300 0.027 0.000 2.468 108 Y HA 0.539 5.091 4.550 0.004 0.000 0.342 108 Y C 0.040 175.967 175.900 0.044 0.000 1.021 108 Y CA -0.918 57.203 58.100 0.035 0.000 1.079 108 Y CB 1.495 39.979 38.460 0.040 0.000 1.226 108 Y HN 0.410 nan 8.280 nan 0.000 0.460 109 M N 3.864 123.601 119.600 0.229 0.000 2.457 109 M HA 0.408 4.873 4.480 -0.024 0.000 0.300 109 M C -1.257 175.133 176.300 0.151 0.000 1.141 109 M CA -0.806 54.581 55.300 0.146 0.000 0.901 109 M CB 1.940 34.623 32.600 0.138 0.000 1.687 109 M HN 0.645 nan 8.290 nan 0.000 0.449 110 F N 1.610 121.542 119.950 -0.031 0.000 2.522 110 F HA 0.972 5.483 4.527 -0.026 0.000 0.324 110 F C -1.165 174.547 175.800 -0.147 0.000 1.077 110 F CA -1.189 56.487 58.000 -0.540 0.000 0.944 110 F CB 1.209 39.701 39.000 -0.846 0.000 1.175 110 F HN 0.526 nan 8.300 nan 0.000 0.468 111 F N 0.219 120.163 119.950 -0.011 0.000 2.817 111 F HA 0.581 5.091 4.527 -0.029 0.000 0.317 111 F C -1.508 174.476 175.800 0.308 0.000 1.168 111 F CA -1.950 56.167 58.000 0.195 0.000 0.911 111 F CB 0.444 39.465 39.000 0.035 0.000 1.337 111 F HN 0.849 nan 8.300 nan 0.000 0.464 112 C N 1.383 121.003 119.300 0.534 0.000 2.341 112 C HA 0.655 5.100 4.460 -0.024 0.000 0.338 112 C C 1.333 176.569 174.990 0.411 0.000 1.257 112 C CA 0.607 59.883 59.018 0.431 0.000 1.883 112 C CB 0.644 28.589 27.740 0.342 0.000 2.334 112 C HN 1.046 nan 8.230 nan 0.000 0.524 113 T N 1.991 116.749 114.554 0.340 0.000 3.086 113 T HA 0.173 4.509 4.350 -0.024 0.000 0.250 113 T C 0.209 174.928 174.700 0.031 0.000 1.074 113 T CA -0.188 62.055 62.100 0.239 0.000 0.988 113 T CB -0.362 68.654 68.868 0.246 0.000 0.988 113 T HN 0.621 nan 8.240 nan 0.000 0.530 114 F N 3.764 123.619 119.950 -0.159 0.000 2.578 114 F HA 0.340 4.852 4.527 -0.025 0.000 0.376 114 F C -2.294 173.104 175.800 -0.670 0.000 1.085 114 F CA -2.511 55.124 58.000 -0.607 0.000 1.260 114 F CB 0.333 38.954 39.000 -0.632 0.000 1.095 114 F HN -0.042 nan 8.300 nan 0.000 0.573 115 P HA -0.001 nan 4.420 nan 0.000 0.255 115 P C 0.527 177.741 177.300 -0.143 0.000 1.141 115 P CA 2.095 64.876 63.100 -0.530 0.000 0.767 115 P CB -0.067 31.236 31.700 -0.662 0.000 0.726 116 G N 2.542 111.319 108.800 -0.038 0.000 2.304 116 G HA2 -0.369 3.576 3.960 -0.024 0.000 0.252 116 G HA3 -0.369 3.576 3.960 -0.024 0.000 0.252 116 G C 1.139 176.165 174.900 0.210 0.000 1.014 116 G CA 0.470 45.622 45.100 0.087 0.000 0.619 116 G HN 0.667 nan 8.290 nan 0.000 0.525 117 H N 1.149 120.272 119.070 0.088 0.000 2.421 117 H HA -0.050 4.491 4.556 -0.025 0.000 0.298 117 H C 2.954 178.297 175.328 0.025 0.000 1.087 117 H CA 1.467 57.555 56.048 0.066 0.000 1.330 117 H CB 0.047 29.885 29.762 0.127 0.000 1.388 117 H HN 0.673 nan 8.280 nan 0.000 0.526 118 S N 0.955 116.759 115.700 0.173 0.000 2.465 118 S HA -0.127 4.328 4.470 -0.024 0.000 0.241 118 S C 2.296 176.915 174.600 0.031 0.000 1.000 118 S CA 0.602 58.864 58.200 0.105 0.000 0.964 118 S CB -0.215 63.007 63.200 0.036 0.000 0.763 118 S HN 0.455 nan 8.310 nan 0.000 0.512 119 A N 1.558 124.395 122.820 0.027 0.000 1.933 119 A HA 0.149 4.455 4.320 -0.024 0.000 0.218 119 A C 2.221 179.800 177.584 -0.008 0.000 1.175 119 A CA 1.514 53.550 52.037 -0.001 0.000 0.628 119 A CB -0.461 18.543 19.000 0.007 0.000 0.814 119 A HN 0.599 nan 8.150 nan 0.000 0.444 120 L N -2.424 118.792 121.223 -0.012 0.000 2.653 120 L HA 0.272 4.597 4.340 -0.024 0.000 0.230 120 L C 0.626 177.475 176.870 -0.034 0.000 1.055 120 L CA -0.043 54.778 54.840 -0.032 0.000 0.880 120 L CB 0.024 42.045 42.059 -0.063 0.000 1.195 120 L HN 0.233 nan 8.230 nan 0.000 0.492 121 M N 2.815 122.377 119.600 -0.064 0.000 2.923 121 M HA 0.208 4.673 4.480 -0.024 0.000 0.311 121 M C -0.556 175.866 176.300 0.204 0.000 1.376 121 M CA 0.423 55.654 55.300 -0.116 0.000 1.468 121 M CB -0.195 32.084 32.600 -0.534 0.000 1.151 121 M HN 0.095 nan 8.290 nan 0.000 0.517 122 K N 0.452 120.973 120.400 0.201 0.000 2.579 122 K HA 0.947 5.253 4.320 -0.024 0.000 0.284 122 K C -0.897 175.512 176.600 -0.319 0.000 0.990 122 K CA -1.139 55.156 56.287 0.014 0.000 0.880 122 K CB 2.121 34.618 32.500 -0.005 0.000 1.488 122 K HN 0.409 nan 8.250 nan 0.000 0.425 123 G N 0.093 108.358 108.800 -0.891 0.000 2.550 123 G HA2 0.495 4.440 3.960 -0.024 0.000 0.293 123 G HA3 0.495 4.440 3.960 -0.024 0.000 0.293 123 G C -1.369 173.121 174.900 -0.684 0.000 1.402 123 G CA -0.483 44.081 45.100 -0.893 0.000 0.784 123 G HN 0.821 nan 8.290 nan 0.000 0.482 124 T N -1.877 112.579 114.554 -0.163 0.000 2.929 124 T HA 0.746 5.081 4.350 -0.024 0.000 0.284 124 T C -0.492 174.385 174.700 0.295 0.000 1.014 124 T CA -0.679 61.455 62.100 0.056 0.000 1.051 124 T CB 1.854 70.759 68.868 0.061 0.000 1.028 124 T HN 1.014 nan 8.240 nan 0.000 0.485 125 L N 1.752 123.159 121.223 0.306 0.000 2.409 125 L HA 0.704 5.029 4.340 -0.024 0.000 0.272 125 L C -0.998 176.019 176.870 0.244 0.000 0.980 125 L CA -0.248 54.776 54.840 0.306 0.000 0.826 125 L CB 2.075 44.335 42.059 0.336 0.000 1.268 125 L HN 0.944 nan 8.230 nan 0.000 0.407 126 T N 4.856 119.503 114.554 0.155 0.000 2.876 126 T HA 0.443 4.779 4.350 -0.024 0.000 0.289 126 T C -1.039 173.707 174.700 0.076 0.000 1.014 126 T CA -0.426 61.760 62.100 0.143 0.000 0.986 126 T CB 1.897 70.825 68.868 0.099 0.000 1.021 126 T HN 0.451 nan 8.240 nan 0.000 0.458 127 L N 4.395 125.679 121.223 0.102 0.000 2.270 127 L HA 0.516 4.841 4.340 -0.024 0.000 0.286 127 L C 0.141 177.038 176.870 0.044 0.000 1.059 127 L CA -0.155 54.715 54.840 0.050 0.000 0.839 127 L CB -0.385 41.725 42.059 0.085 0.000 1.221 127 L HN 0.694 nan 8.230 nan 0.000 0.431 128 K N 0.000 120.413 120.400 0.022 0.000 2.780 128 K HA 0.000 4.305 4.320 -0.024 0.000 0.191 128 K CA 0.000 56.301 56.287 0.024 0.000 0.838 128 K CB 0.000 32.514 32.500 0.023 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543