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 3ba7_1_B DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRINPAGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSCKRG PRTHYGQKAI LFLPLPV 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.826 175.800 0.043 0.000 0.967 1 F CA 0.000 58.026 58.000 0.044 0.000 1.383 1 F CB 0.000 39.019 39.000 0.032 0.000 1.145 2 N N 3.209 121.926 118.700 0.028 0.000 2.442 2 N HA 0.435 5.175 4.740 0.000 0.000 0.265 2 N C -0.550 174.885 175.510 -0.126 0.000 1.138 2 N CA 0.218 53.253 53.050 -0.024 0.000 0.956 2 N CB 1.472 39.974 38.487 0.024 0.000 1.067 2 N HN 0.296 nan 8.380 nan 0.000 0.474 3 L N 3.662 124.779 121.223 -0.177 0.000 2.331 3 L HA 0.535 4.876 4.340 0.000 0.000 0.275 3 L C -1.902 174.907 176.870 -0.103 0.000 1.022 3 L CA -1.913 52.809 54.840 -0.197 0.000 0.812 3 L CB 1.591 43.482 42.059 -0.280 0.000 1.257 3 L HN 0.255 nan 8.230 nan 0.000 0.435 4 P HA 0.179 nan 4.420 nan 0.000 0.274 4 P C -2.187 175.072 177.300 -0.068 0.000 1.237 4 P CA -1.180 61.886 63.100 -0.056 0.000 0.793 4 P CB 0.268 31.946 31.700 -0.037 0.000 0.977 5 P HA 0.047 nan 4.420 nan 0.000 0.236 5 P C 0.913 178.158 177.300 -0.090 0.000 1.177 5 P CA 0.416 63.476 63.100 -0.066 0.000 0.773 5 P CB 0.024 31.698 31.700 -0.044 0.000 0.878 6 G N 1.315 110.057 108.800 -0.097 0.000 2.651 6 G HA2 0.282 4.242 3.960 0.000 0.000 0.260 6 G HA3 0.282 4.242 3.960 0.000 0.000 0.260 6 G C -0.129 174.612 174.900 -0.264 0.000 1.216 6 G CA -0.377 44.649 45.100 -0.125 0.000 0.913 6 G HN 0.422 nan 8.290 nan 0.000 0.535 7 N N -3.198 115.331 118.700 -0.285 0.000 2.701 7 N HA 0.454 5.195 4.740 0.000 0.000 0.290 7 N C -0.806 174.447 175.510 -0.428 0.000 1.338 7 N CA -0.898 51.863 53.050 -0.482 0.000 0.799 7 N CB 1.032 39.378 38.487 -0.235 0.000 1.491 7 N HN 0.338 nan 8.380 nan 0.000 0.540 8 Y N -1.113 119.212 120.300 0.041 0.000 2.555 8 Y HA 0.442 4.993 4.550 0.000 0.000 0.259 8 Y C 1.165 177.087 175.900 0.036 0.000 1.179 8 Y CA -0.670 57.458 58.100 0.046 0.000 1.230 8 Y CB -0.032 38.464 38.460 0.061 0.000 1.146 8 Y HN 0.473 nan 8.280 nan 0.000 0.526 9 K N 0.500 120.959 120.400 0.099 0.000 2.063 9 K HA -0.097 4.223 4.320 0.000 0.000 0.208 9 K C 0.559 177.199 176.600 0.066 0.000 1.048 9 K CA 1.240 57.570 56.287 0.072 0.000 0.928 9 K CB 0.112 32.630 32.500 0.030 0.000 0.713 9 K HN 0.019 nan 8.250 nan 0.000 0.442 10 K N 0.040 120.476 120.400 0.060 0.000 2.350 10 K HA 0.365 4.685 4.320 0.000 0.000 0.241 10 K C -2.617 174.015 176.600 0.054 0.000 0.994 10 K CA -2.343 53.971 56.287 0.044 0.000 0.839 10 K CB 1.376 33.890 32.500 0.024 0.000 1.244 10 K HN -0.157 nan 8.250 nan 0.000 0.443 11 P HA 0.169 nan 4.420 nan 0.000 0.274 11 P C -0.709 176.604 177.300 0.022 0.000 1.246 11 P CA -0.111 63.002 63.100 0.022 0.000 0.795 11 P CB 0.733 32.429 31.700 -0.007 0.000 1.006 12 K N -0.053 120.360 120.400 0.022 0.000 2.533 12 K HA 0.517 4.837 4.320 0.000 0.000 0.284 12 K C -1.143 175.473 176.600 0.027 0.000 1.025 12 K CA -0.990 55.315 56.287 0.030 0.000 0.900 12 K CB 0.843 33.383 32.500 0.067 0.000 1.519 12 K HN 0.260 nan 8.250 nan 0.000 0.432 13 L N 1.446 122.703 121.223 0.057 0.000 2.309 13 L HA 0.458 4.799 4.340 0.000 0.000 0.282 13 L C -0.237 176.782 176.870 0.248 0.000 1.036 13 L CA -1.101 53.805 54.840 0.111 0.000 0.806 13 L CB 1.040 43.125 42.059 0.043 0.000 1.220 13 L HN 0.365 nan 8.230 nan 0.000 0.429 14 L N 3.811 125.192 121.223 0.264 0.000 2.272 14 L HA 0.291 4.631 4.340 0.000 0.000 0.284 14 L C -0.729 176.468 176.870 0.544 0.000 1.045 14 L CA -0.481 54.539 54.840 0.301 0.000 0.842 14 L CB 0.497 42.532 42.059 -0.039 0.000 1.224 14 L HN 0.483 nan 8.230 nan 0.000 0.430 15 Y N 3.814 124.375 120.300 0.435 0.000 2.365 15 Y HA 0.178 4.728 4.550 0.000 0.000 0.340 15 Y C 0.110 176.099 175.900 0.148 0.000 1.016 15 Y CA -0.339 57.901 58.100 0.235 0.000 1.196 15 Y CB 1.016 39.570 38.460 0.156 0.000 1.167 15 Y HN 0.570 nan 8.280 nan 0.000 0.509 16 C N 7.184 126.147 119.300 -0.562 0.000 2.303 16 C HA 0.227 4.687 4.460 0.000 0.000 0.341 16 C C 1.618 175.984 174.990 -1.041 0.000 1.244 16 C CA 0.251 58.743 59.018 -0.877 0.000 1.765 16 C CB -1.296 26.025 27.740 -0.699 0.000 2.379 16 C HN 1.070 nan 8.230 nan 0.000 0.530 17 S N 4.393 119.648 115.700 -0.740 0.000 2.469 17 S HA -0.178 4.292 4.470 0.000 0.000 0.238 17 S C 1.679 176.043 174.600 -0.393 0.000 0.998 17 S CA 1.616 59.555 58.200 -0.435 0.000 0.957 17 S CB -0.446 62.613 63.200 -0.234 0.000 0.764 17 S HN 0.890 nan 8.310 nan 0.000 0.514 18 N N 2.778 121.209 118.700 -0.448 0.000 2.025 18 N HA -0.035 4.705 4.740 0.000 0.000 0.194 18 N C 1.528 176.897 175.510 -0.234 0.000 1.044 18 N CA 2.076 54.943 53.050 -0.304 0.000 0.851 18 N CB -0.960 37.350 38.487 -0.295 0.000 1.036 18 N HN 0.525 nan 8.380 nan 0.000 0.422 19 G N -3.036 105.613 108.800 -0.252 0.000 3.274 19 G HA2 0.386 4.346 3.960 0.000 0.000 0.250 19 G HA3 0.386 4.346 3.960 0.000 0.000 0.250 19 G C 0.637 175.214 174.900 -0.538 0.000 1.024 19 G CA 0.292 45.238 45.100 -0.255 0.000 0.840 19 G HN 0.664 nan 8.290 nan 0.000 0.522 20 G N -0.016 108.409 108.800 -0.626 0.000 2.143 20 G HA2 -0.252 3.709 3.960 0.000 0.000 0.249 20 G HA3 -0.252 3.709 3.960 0.000 0.000 0.249 20 G C 0.087 174.499 174.900 -0.814 0.000 0.981 20 G CA 0.275 44.959 45.100 -0.693 0.000 0.665 20 G HN 0.725 nan 8.290 nan 0.000 0.528 21 H N -0.903 117.842 119.070 -0.542 0.000 2.511 21 H HA 0.606 5.162 4.556 0.000 0.000 0.346 21 H C 0.066 175.133 175.328 -0.435 0.000 1.128 21 H CA -0.219 55.593 56.048 -0.394 0.000 1.342 21 H CB 0.554 30.207 29.762 -0.183 0.000 1.470 21 H HN 0.124 nan 8.280 nan 0.000 0.546 22 F N 1.591 121.651 119.950 0.183 0.000 2.404 22 F HA 0.136 4.664 4.527 0.000 0.000 0.345 22 F C 0.131 176.016 175.800 0.142 0.000 1.110 22 F CA -0.918 57.189 58.000 0.178 0.000 1.130 22 F CB 0.539 39.634 39.000 0.159 0.000 1.129 22 F HN 0.319 nan 8.300 nan 0.000 0.500 23 L N 4.672 126.073 121.223 0.296 0.000 2.499 23 L HA 0.199 4.539 4.340 0.000 0.000 0.273 23 L C 0.023 176.957 176.870 0.106 0.000 1.195 23 L CA 0.410 55.333 54.840 0.138 0.000 0.882 23 L CB 0.051 42.099 42.059 -0.019 0.000 1.133 23 L HN 0.696 nan 8.230 nan 0.000 0.483 24 R N 5.464 126.008 120.500 0.073 0.000 2.534 24 R HA 0.596 4.936 4.340 0.000 0.000 0.301 24 R C -1.381 174.932 176.300 0.022 0.000 0.961 24 R CA -0.617 55.524 56.100 0.069 0.000 0.871 24 R CB 0.979 31.335 30.300 0.093 0.000 1.170 24 R HN 0.745 nan 8.270 nan 0.000 0.446 25 I N 4.684 125.267 120.570 0.023 0.000 2.359 25 I HA 0.238 4.408 4.170 0.000 0.000 0.284 25 I C -0.193 175.905 176.117 -0.031 0.000 1.018 25 I CA -0.851 60.444 61.300 -0.008 0.000 1.173 25 I CB 1.286 39.273 38.000 -0.022 0.000 1.326 25 I HN 0.535 nan 8.210 nan 0.000 0.462 26 N N 7.616 126.263 118.700 -0.089 0.000 2.444 26 N HA 0.143 4.883 4.740 0.000 0.000 0.255 26 N C -1.719 173.662 175.510 -0.215 0.000 1.255 26 N CA -1.184 51.726 53.050 -0.233 0.000 0.933 26 N CB 0.815 39.208 38.487 -0.156 0.000 1.143 26 N HN 0.247 nan 8.380 nan 0.000 0.453 27 P HA -0.107 nan 4.420 nan 0.000 0.218 27 P C 0.731 177.990 177.300 -0.068 0.000 1.148 27 P CA 1.364 64.373 63.100 -0.152 0.000 0.822 27 P CB 0.180 31.790 31.700 -0.149 0.000 0.784 28 A N -1.261 121.516 122.820 -0.071 0.000 2.167 28 A HA 0.336 4.657 4.320 0.000 0.000 0.214 28 A C 1.787 179.371 177.584 0.000 0.000 1.151 28 A CA 1.181 53.200 52.037 -0.029 0.000 0.735 28 A CB -1.223 17.757 19.000 -0.033 0.000 0.802 28 A HN 0.273 nan 8.150 nan 0.000 0.467 29 G N -1.270 107.531 108.800 0.002 0.000 2.179 29 G HA2 -0.204 3.756 3.960 0.000 0.000 0.220 29 G HA3 -0.204 3.756 3.960 0.000 0.000 0.220 29 G C 0.508 175.449 174.900 0.068 0.000 0.990 29 G CA 0.654 45.788 45.100 0.056 0.000 0.646 29 G HN 1.393 nan 8.290 nan 0.000 0.517 30 T N -1.370 113.197 114.554 0.022 0.000 2.882 30 T HA 0.680 5.030 4.350 0.000 0.000 0.287 30 T C 0.012 174.718 174.700 0.011 0.000 1.014 30 T CA -0.224 61.890 62.100 0.023 0.000 1.049 30 T CB 2.726 71.591 68.868 -0.004 0.000 1.001 30 T HN 0.851 nan 8.240 nan 0.000 0.525 31 V N 3.258 123.182 119.914 0.016 0.000 2.656 31 V HA 0.671 4.791 4.120 0.000 0.000 0.307 31 V C -0.646 175.440 176.094 -0.013 0.000 1.051 31 V CA -0.583 61.716 62.300 -0.001 0.000 0.893 31 V CB 1.633 33.456 31.823 0.001 0.000 0.999 31 V HN 1.260 nan 8.190 nan 0.000 0.426 32 D N 2.757 123.147 120.400 -0.017 0.000 3.145 32 D HA 0.570 5.210 4.640 0.000 0.000 0.345 32 D C -0.328 175.959 176.300 -0.021 0.000 1.391 32 D CA -0.112 53.866 54.000 -0.036 0.000 0.930 32 D CB 1.469 42.241 40.800 -0.047 0.000 1.451 32 D HN 0.779 nan 8.370 nan 0.000 0.555 33 G N -1.645 107.116 108.800 -0.065 0.000 2.612 33 G HA2 0.567 4.527 3.960 0.000 0.000 0.298 33 G HA3 0.567 4.527 3.960 0.000 0.000 0.298 33 G C -1.399 173.529 174.900 0.047 0.000 1.336 33 G CA -0.405 44.693 45.100 -0.004 0.000 0.953 33 G HN 0.567 nan 8.290 nan 0.000 0.482 34 T N -0.903 113.784 114.554 0.221 0.000 2.900 34 T HA 0.457 4.807 4.350 0.000 0.000 0.303 34 T C 0.502 175.415 174.700 0.354 0.000 1.142 34 T CA -0.668 61.600 62.100 0.279 0.000 1.007 34 T CB 1.675 70.671 68.868 0.214 0.000 1.156 34 T HN 0.399 nan 8.240 nan 0.000 0.490 35 R N 1.025 121.692 120.500 0.277 0.000 2.334 35 R HA 0.154 4.494 4.340 0.000 0.000 0.216 35 R C -0.273 176.228 176.300 0.335 0.000 0.905 35 R CA -0.203 56.021 56.100 0.207 0.000 1.064 35 R CB 0.186 30.506 30.300 0.034 0.000 1.046 35 R HN 0.500 nan 8.270 nan 0.000 0.508 36 D N 1.497 122.065 120.400 0.280 0.000 2.374 36 D HA 0.005 4.645 4.640 0.000 0.000 0.240 36 D C 0.802 177.194 176.300 0.152 0.000 1.229 36 D CA 0.036 54.150 54.000 0.190 0.000 0.895 36 D CB 0.607 41.481 40.800 0.124 0.000 1.046 36 D HN -0.109 nan 8.370 nan 0.000 0.498 37 R N 2.096 122.658 120.500 0.104 0.000 2.328 37 R HA -0.085 4.255 4.340 0.000 0.000 0.207 37 R C 1.318 177.547 176.300 -0.119 0.000 1.056 37 R CA 0.945 56.964 56.100 -0.134 0.000 1.016 37 R CB 0.163 30.402 30.300 -0.102 0.000 0.872 37 R HN 0.476 nan 8.270 nan 0.000 0.471 38 S N -0.951 114.727 115.700 -0.037 0.000 2.548 38 S HA -0.018 4.453 4.470 0.000 0.000 0.215 38 S C 0.537 175.113 174.600 -0.040 0.000 0.976 38 S CA -0.409 57.767 58.200 -0.040 0.000 0.908 38 S CB 0.150 63.343 63.200 -0.012 0.000 0.781 38 S HN 0.150 nan 8.310 nan 0.000 0.519 39 D N 1.801 122.191 120.400 -0.016 0.000 2.488 39 D HA -0.013 4.627 4.640 0.000 0.000 0.238 39 D C 0.405 176.663 176.300 -0.070 0.000 1.138 39 D CA 0.362 54.365 54.000 0.005 0.000 0.873 39 D CB 0.696 41.539 40.800 0.072 0.000 1.183 39 D HN 0.286 nan 8.370 nan 0.000 0.458 40 Q N 2.130 121.841 119.800 -0.150 0.000 2.360 40 Q HA -0.042 4.298 4.340 0.000 0.000 0.202 40 Q C 0.156 175.863 176.000 -0.489 0.000 0.915 40 Q CA 0.397 56.007 55.803 -0.321 0.000 0.943 40 Q CB 0.174 28.679 28.738 -0.389 0.000 1.064 40 Q HN 0.549 nan 8.270 nan 0.000 0.511 41 H N -0.505 118.551 119.070 -0.022 0.000 2.512 41 H HA 0.178 4.735 4.556 0.000 0.000 0.276 41 H C 1.427 176.743 175.328 -0.020 0.000 1.126 41 H CA -0.047 55.987 56.048 -0.023 0.000 1.060 41 H CB 0.306 30.061 29.762 -0.012 0.000 1.646 41 H HN 0.186 nan 8.280 nan 0.000 0.571 42 I N -2.617 117.969 120.570 0.026 0.000 4.139 42 I HA 0.237 4.408 4.170 0.000 0.000 0.335 42 I C -0.354 175.746 176.117 -0.029 0.000 1.327 42 I CA -0.337 60.977 61.300 0.023 0.000 1.112 42 I CB 0.396 38.412 38.000 0.027 0.000 1.058 42 I HN -0.125 nan 8.210 nan 0.000 0.396 43 Q N 3.136 122.900 119.800 -0.061 0.000 2.296 43 Q HA 0.565 4.906 4.340 0.000 0.000 0.263 43 Q C -0.957 175.009 176.000 -0.057 0.000 1.026 43 Q CA 0.628 56.391 55.803 -0.067 0.000 0.912 43 Q CB 1.268 29.957 28.738 -0.081 0.000 1.198 43 Q HN 0.455 nan 8.270 nan 0.000 0.407 44 L N 2.037 123.231 121.223 -0.048 0.000 2.346 44 L HA 0.501 4.841 4.340 0.000 0.000 0.276 44 L C -0.325 176.521 176.870 -0.040 0.000 1.006 44 L CA -1.243 53.560 54.840 -0.062 0.000 0.817 44 L CB 1.798 43.807 42.059 -0.083 0.000 1.272 44 L HN 0.411 nan 8.230 nan 0.000 0.421 45 Q N 2.757 122.527 119.800 -0.050 0.000 2.347 45 Q HA 0.537 4.877 4.340 0.000 0.000 0.262 45 Q C -1.381 174.619 176.000 -0.001 0.000 0.980 45 Q CA -0.304 55.491 55.803 -0.012 0.000 0.867 45 Q CB 1.424 30.147 28.738 -0.025 0.000 1.242 45 Q HN 0.444 nan 8.270 nan 0.000 0.453 46 L N 2.433 123.677 121.223 0.037 0.000 2.379 46 L HA 0.720 5.061 4.340 0.000 0.000 0.269 46 L C -0.170 176.630 176.870 -0.117 0.000 1.084 46 L CA 0.126 54.950 54.840 -0.026 0.000 0.802 46 L CB 1.755 43.828 42.059 0.023 0.000 1.175 46 L HN 0.874 nan 8.230 nan 0.000 0.448 47 S N 0.501 116.063 115.700 -0.230 0.000 2.556 47 S HA 0.916 5.386 4.470 0.000 0.000 0.271 47 S C -0.861 173.548 174.600 -0.318 0.000 1.135 47 S CA -0.733 57.337 58.200 -0.216 0.000 0.858 47 S CB 1.537 64.770 63.200 0.056 0.000 1.114 47 S HN 0.788 nan 8.310 nan 0.000 0.468 48 A N 0.675 123.345 122.820 -0.250 0.000 2.293 48 A HA 0.790 5.110 4.320 0.000 0.000 0.302 48 A C 0.610 178.204 177.584 0.016 0.000 1.119 48 A CA -0.273 51.686 52.037 -0.129 0.000 0.823 48 A CB 1.001 20.039 19.000 0.064 0.000 1.097 48 A HN 1.011 nan 8.150 nan 0.000 0.491 49 E N 0.707 120.896 120.200 -0.018 0.000 2.406 49 E HA 0.286 4.636 4.350 0.000 0.000 0.200 49 E C 0.444 177.063 176.600 0.031 0.000 1.034 49 E CA 0.827 57.238 56.400 0.019 0.000 1.057 49 E CB 0.289 29.933 29.700 -0.093 0.000 1.751 49 E HN 0.561 nan 8.360 nan 0.000 0.525 50 S N -0.174 115.535 115.700 0.016 0.000 2.745 50 S HA 0.473 4.943 4.470 0.000 0.000 0.292 50 S C -0.731 173.928 174.600 0.098 0.000 1.133 50 S CA -0.668 57.565 58.200 0.055 0.000 0.998 50 S CB 1.537 64.763 63.200 0.043 0.000 1.087 50 S HN 0.215 nan 8.310 nan 0.000 0.551 51 V N 1.963 121.966 119.914 0.147 0.000 2.557 51 V HA 0.307 4.427 4.120 0.000 0.000 0.301 51 V C 1.478 177.710 176.094 0.231 0.000 1.026 51 V CA 1.387 63.810 62.300 0.206 0.000 1.137 51 V CB -0.351 31.642 31.823 0.284 0.000 0.917 51 V HN 1.270 nan 8.190 nan 0.000 0.484 52 G N 3.686 112.556 108.800 0.117 0.000 2.179 52 G HA2 -0.217 3.743 3.960 0.000 0.000 0.260 52 G HA3 -0.217 3.743 3.960 0.000 0.000 0.260 52 G C -0.017 174.923 174.900 0.067 0.000 0.977 52 G CA 0.270 45.384 45.100 0.022 0.000 0.641 52 G HN 0.705 nan 8.290 nan 0.000 0.533 53 E N -0.335 119.900 120.200 0.057 0.000 2.183 53 E HA 0.627 4.977 4.350 0.000 0.000 0.271 53 E C 0.075 176.627 176.600 -0.079 0.000 0.919 53 E CA -0.466 55.925 56.400 -0.015 0.000 0.781 53 E CB 2.733 32.388 29.700 -0.075 0.000 1.140 53 E HN 0.790 nan 8.360 nan 0.000 0.402 54 V N -0.408 119.454 119.914 -0.087 0.000 3.078 54 V HA 0.557 4.677 4.120 0.000 0.000 0.311 54 V C -1.454 174.544 176.094 -0.160 0.000 1.138 54 V CA -0.938 61.276 62.300 -0.143 0.000 1.007 54 V CB 1.139 32.942 31.823 -0.033 0.000 1.045 54 V HN 0.545 nan 8.190 nan 0.000 0.432 55 Y N 1.652 121.971 120.300 0.032 0.000 2.420 55 Y HA 0.786 5.336 4.550 0.000 0.000 0.334 55 Y C 0.122 176.075 175.900 0.088 0.000 1.094 55 Y CA -1.131 57.047 58.100 0.131 0.000 1.126 55 Y CB 2.027 40.578 38.460 0.152 0.000 1.217 55 Y HN 0.584 nan 8.280 nan 0.000 0.462 56 I N 3.343 124.079 120.570 0.277 0.000 2.448 56 I HA 0.315 4.485 4.170 0.000 0.000 0.281 56 I C -0.660 175.458 176.117 0.002 0.000 1.027 56 I CA -0.691 60.625 61.300 0.026 0.000 1.111 56 I CB 1.339 39.229 38.000 -0.184 0.000 1.236 56 I HN 0.406 nan 8.210 nan 0.000 0.452 57 K N 4.197 124.532 120.400 -0.107 0.000 2.221 57 K HA 0.446 4.766 4.320 0.000 0.000 0.258 57 K C -0.241 176.217 176.600 -0.238 0.000 0.944 57 K CA -0.418 55.664 56.287 -0.342 0.000 0.823 57 K CB 1.913 34.094 32.500 -0.531 0.000 1.113 57 K HN 0.515 nan 8.250 nan 0.000 0.431 58 S N 1.849 117.404 115.700 -0.240 0.000 2.505 58 S HA 0.014 4.484 4.470 0.000 0.000 0.276 58 S C 1.168 175.685 174.600 -0.138 0.000 1.274 58 S CA -0.229 57.890 58.200 -0.135 0.000 1.053 58 S CB 0.675 63.830 63.200 -0.076 0.000 0.919 58 S HN 0.730 nan 8.310 nan 0.000 0.490 59 T N 1.912 116.404 114.554 -0.102 0.000 3.023 59 T HA 0.017 4.367 4.350 0.000 0.000 0.266 59 T C 1.379 176.032 174.700 -0.078 0.000 1.093 59 T CA 0.912 62.958 62.100 -0.091 0.000 1.129 59 T CB -0.213 68.611 68.868 -0.073 0.000 0.899 59 T HN 0.633 nan 8.240 nan 0.000 0.491 60 E N 2.062 122.218 120.200 -0.072 0.000 2.122 60 E HA -0.041 4.309 4.350 0.000 0.000 0.190 60 E C 2.186 178.778 176.600 -0.014 0.000 0.977 60 E CA 1.585 57.945 56.400 -0.067 0.000 0.820 60 E CB -0.256 29.357 29.700 -0.145 0.000 0.770 60 E HN 0.713 nan 8.360 nan 0.000 0.462 61 T N -4.677 109.881 114.554 0.007 0.000 2.985 61 T HA 0.348 4.699 4.350 0.000 0.000 0.254 61 T C 1.544 176.221 174.700 -0.037 0.000 1.021 61 T CA 0.480 62.588 62.100 0.014 0.000 0.957 61 T CB 0.566 69.466 68.868 0.052 0.000 1.047 61 T HN 0.280 nan 8.240 nan 0.000 0.511 62 G N 1.428 110.170 108.800 -0.097 0.000 2.179 62 G HA2 -0.271 3.689 3.960 0.000 0.000 0.260 62 G HA3 -0.271 3.689 3.960 0.000 0.000 0.260 62 G C -0.046 174.712 174.900 -0.237 0.000 0.977 62 G CA 0.250 45.254 45.100 -0.161 0.000 0.641 62 G HN 0.702 nan 8.290 nan 0.000 0.533 63 Q N -0.708 118.997 119.800 -0.158 0.000 2.394 63 Q HA 0.550 4.890 4.340 0.000 0.000 0.248 63 Q C -0.546 175.299 176.000 -0.258 0.000 0.992 63 Q CA -0.130 55.609 55.803 -0.108 0.000 0.888 63 Q CB 0.645 29.370 28.738 -0.022 0.000 1.257 63 Q HN 0.430 nan 8.270 nan 0.000 0.462 64 Y N 0.554 120.831 120.300 -0.038 0.000 2.360 64 Y HA 0.273 4.824 4.550 0.000 0.000 0.337 64 Y C -0.121 175.743 175.900 -0.061 0.000 1.039 64 Y CA -0.957 57.125 58.100 -0.030 0.000 1.109 64 Y CB 0.981 39.433 38.460 -0.013 0.000 1.201 64 Y HN 0.500 nan 8.280 nan 0.000 0.458 65 L N 3.200 124.485 121.223 0.103 0.000 2.456 65 L HA 0.560 4.901 4.340 0.000 0.000 0.272 65 L C -0.246 176.708 176.870 0.140 0.000 1.189 65 L CA 0.372 55.225 54.840 0.022 0.000 0.846 65 L CB -0.078 41.923 42.059 -0.095 0.000 1.111 65 L HN 0.738 nan 8.230 nan 0.000 0.475 66 A N 6.174 128.949 122.820 -0.075 0.000 2.587 66 A HA 0.731 5.051 4.320 0.000 0.000 0.293 66 A C -1.200 176.393 177.584 0.015 0.000 1.087 66 A CA -0.675 51.273 52.037 -0.147 0.000 0.692 66 A CB 1.418 19.935 19.000 -0.804 0.000 1.291 66 A HN 0.769 nan 8.150 nan 0.000 0.407 67 M N 2.391 122.123 119.600 0.219 0.000 2.197 67 M HA 0.423 4.903 4.480 0.000 0.000 0.301 67 M C -1.090 175.464 176.300 0.423 0.000 0.987 67 M CA -0.591 54.921 55.300 0.353 0.000 0.921 67 M CB 1.267 34.114 32.600 0.411 0.000 1.569 67 M HN 0.961 nan 8.290 nan 0.000 0.431 68 D N 2.253 122.919 120.400 0.444 0.000 2.447 68 D HA 0.178 4.818 4.640 0.000 0.000 0.265 68 D C 0.995 177.459 176.300 0.273 0.000 1.250 68 D CA 0.051 54.262 54.000 0.353 0.000 1.046 68 D CB 0.248 41.142 40.800 0.156 0.000 1.095 68 D HN 0.680 nan 8.370 nan 0.000 0.555 69 T N -4.089 110.606 114.554 0.235 0.000 3.072 69 T HA -0.072 4.278 4.350 0.000 0.000 0.266 69 T C 0.673 175.477 174.700 0.174 0.000 1.127 69 T CA 0.633 62.871 62.100 0.229 0.000 1.107 69 T CB -0.251 68.747 68.868 0.216 0.000 0.910 69 T HN 0.341 nan 8.240 nan 0.000 0.513 70 D N 0.975 121.407 120.400 0.054 0.000 2.349 70 D HA 0.237 4.877 4.640 0.000 0.000 0.214 70 D C 1.587 177.666 176.300 -0.367 0.000 1.063 70 D CA 0.661 54.629 54.000 -0.054 0.000 0.847 70 D CB 0.274 41.043 40.800 -0.051 0.000 0.933 70 D HN 0.608 nan 8.370 nan 0.000 0.513 71 G N 1.002 109.536 108.800 -0.443 0.000 2.141 71 G HA2 -0.264 3.696 3.960 0.000 0.000 0.242 71 G HA3 -0.264 3.696 3.960 0.000 0.000 0.242 71 G C 0.012 174.720 174.900 -0.319 0.000 0.982 71 G CA -0.154 44.470 45.100 -0.794 0.000 0.662 71 G HN 0.192 nan 8.290 nan 0.000 0.527 72 L N 0.696 121.850 121.223 -0.115 0.000 2.307 72 L HA 0.643 4.983 4.340 0.000 0.000 0.282 72 L C 1.006 177.962 176.870 0.142 0.000 1.051 72 L CA -0.647 54.186 54.840 -0.013 0.000 0.804 72 L CB 1.411 43.461 42.059 -0.015 0.000 1.197 72 L HN 0.127 nan 8.230 nan 0.000 0.431 73 L N 3.947 125.243 121.223 0.121 0.000 2.417 73 L HA 0.379 4.720 4.340 0.000 0.000 0.268 73 L C -0.632 176.389 176.870 0.252 0.000 1.158 73 L CA -0.286 54.651 54.840 0.162 0.000 0.819 73 L CB 0.454 42.548 42.059 0.059 0.000 1.112 73 L HN 0.645 nan 8.230 nan 0.000 0.458 74 Y N -0.284 120.054 120.300 0.063 0.000 2.689 74 Y HA 0.679 5.229 4.550 0.000 0.000 0.333 74 Y C -0.348 175.591 175.900 0.065 0.000 1.208 74 Y CA -1.523 56.604 58.100 0.046 0.000 1.055 74 Y CB 1.026 39.513 38.460 0.044 0.000 1.304 74 Y HN 0.467 nan 8.280 nan 0.000 0.455 75 G N 1.115 109.981 108.800 0.111 0.000 2.320 75 G HA2 0.446 4.406 3.960 0.000 0.000 0.300 75 G HA3 0.446 4.406 3.960 0.000 0.000 0.300 75 G C -1.013 173.945 174.900 0.097 0.000 1.126 75 G CA -0.441 44.669 45.100 0.016 0.000 0.896 75 G HN 0.714 nan 8.290 nan 0.000 0.436 76 S N 1.290 116.982 115.700 -0.013 0.000 2.541 76 S HA 0.232 4.702 4.470 0.000 0.000 0.283 76 S C 1.170 175.872 174.600 0.169 0.000 1.196 76 S CA -0.680 57.594 58.200 0.124 0.000 1.062 76 S CB 1.387 64.600 63.200 0.022 0.000 1.009 76 S HN 0.533 nan 8.310 nan 0.000 0.502 77 Q N 1.658 121.556 119.800 0.163 0.000 2.291 77 Q HA 0.035 4.375 4.340 0.000 0.000 0.205 77 Q C 0.850 176.944 176.000 0.156 0.000 0.970 77 Q CA 0.869 56.753 55.803 0.135 0.000 0.876 77 Q CB -0.283 28.513 28.738 0.097 0.000 0.935 77 Q HN 0.878 nan 8.270 nan 0.000 0.455 78 T N -1.807 112.821 114.554 0.125 0.000 2.906 78 T HA 0.517 4.868 4.350 0.000 0.000 0.295 78 T C -2.896 171.690 174.700 -0.190 0.000 1.061 78 T CA -2.172 59.934 62.100 0.010 0.000 1.000 78 T CB 2.973 71.829 68.868 -0.020 0.000 1.103 78 T HN -0.180 nan 8.240 nan 0.000 0.486 79 P HA 0.323 nan 4.420 nan 0.000 0.284 79 P C -1.275 175.799 177.300 -0.377 0.000 1.432 79 P CA -0.322 62.225 63.100 -0.921 0.000 0.929 79 P CB 0.186 30.775 31.700 -1.851 0.000 1.158 80 N N 1.501 120.125 118.700 -0.127 0.000 3.201 80 N HA 0.146 4.886 4.740 0.000 0.000 0.344 80 N C 1.098 176.620 175.510 0.021 0.000 1.465 80 N CA -0.906 52.125 53.050 -0.031 0.000 0.731 80 N CB 0.239 38.715 38.487 -0.019 0.000 1.677 80 N HN 0.212 nan 8.380 nan 0.000 0.631 81 E N -0.800 119.393 120.200 -0.012 0.000 2.267 81 E HA -0.218 4.132 4.350 0.000 0.000 0.197 81 E C 0.439 176.975 176.600 -0.105 0.000 0.998 81 E CA 1.293 57.657 56.400 -0.061 0.000 0.830 81 E CB -0.363 29.296 29.700 -0.068 0.000 0.751 81 E HN 0.656 nan 8.360 nan 0.000 0.491 82 E N -0.203 119.969 120.200 -0.048 0.000 2.482 82 E HA -0.025 4.325 4.350 0.000 0.000 0.196 82 E C 1.178 177.685 176.600 -0.154 0.000 1.047 82 E CA 0.508 56.882 56.400 -0.043 0.000 0.869 82 E CB 0.177 29.949 29.700 0.121 0.000 0.836 82 E HN 0.410 nan 8.360 nan 0.000 0.520 83 C N 0.563 119.791 119.300 -0.119 0.000 2.926 83 C HA 0.257 4.717 4.460 0.000 0.000 0.272 83 C C 1.015 175.891 174.990 -0.190 0.000 1.249 83 C CA -0.515 58.490 59.018 -0.021 0.000 1.691 83 C CB -0.536 27.316 27.740 0.186 0.000 1.983 83 C HN 0.226 nan 8.230 nan 0.000 0.615 84 L N 1.272 122.219 121.223 -0.460 0.000 2.305 84 L HA 0.457 4.797 4.340 0.000 0.000 0.281 84 L C -0.728 175.709 176.870 -0.722 0.000 1.085 84 L CA 0.182 54.692 54.840 -0.551 0.000 0.813 84 L CB 0.611 42.397 42.059 -0.455 0.000 1.157 84 L HN 0.147 nan 8.230 nan 0.000 0.436 85 F N 2.892 122.779 119.950 -0.106 0.000 2.563 85 F HA 0.470 4.997 4.527 0.000 0.000 0.316 85 F C -0.194 175.618 175.800 0.020 0.000 1.076 85 F CA -0.735 57.271 58.000 0.010 0.000 0.921 85 F CB 1.664 40.737 39.000 0.122 0.000 1.209 85 F HN 0.141 nan 8.300 nan 0.000 0.462 86 L N 2.318 123.660 121.223 0.198 0.000 2.261 86 L HA 0.325 4.665 4.340 0.000 0.000 0.289 86 L C 0.026 176.946 176.870 0.083 0.000 1.059 86 L CA -0.244 54.660 54.840 0.106 0.000 0.816 86 L CB 0.741 42.839 42.059 0.065 0.000 1.191 86 L HN 0.637 nan 8.230 nan 0.000 0.431 87 E N 5.118 125.339 120.200 0.036 0.000 2.167 87 E HA 0.307 4.657 4.350 0.000 0.000 0.284 87 E C -0.808 175.702 176.600 -0.150 0.000 1.016 87 E CA -0.673 55.631 56.400 -0.160 0.000 0.817 87 E CB 0.691 30.404 29.700 0.022 0.000 1.080 87 E HN 0.430 nan 8.360 nan 0.000 0.397 88 R N 3.304 123.695 120.500 -0.182 0.000 2.795 88 R HA 0.360 4.700 4.340 0.000 0.000 0.275 88 R C -0.788 175.486 176.300 -0.043 0.000 0.981 88 R CA -1.144 54.908 56.100 -0.080 0.000 0.917 88 R CB 1.198 31.518 30.300 0.032 0.000 1.202 88 R HN 0.536 nan 8.270 nan 0.000 0.469 89 L N 1.370 122.584 121.223 -0.015 0.000 2.439 89 L HA 0.283 4.623 4.340 0.000 0.000 0.269 89 L C -0.234 176.694 176.870 0.096 0.000 1.179 89 L CA 0.465 55.322 54.840 0.028 0.000 0.828 89 L CB 0.526 42.591 42.059 0.011 0.000 1.106 89 L HN 0.579 nan 8.230 nan 0.000 0.467 90 E N 2.212 122.498 120.200 0.143 0.000 2.331 90 E HA 0.314 4.664 4.350 0.000 0.000 0.275 90 E C -0.745 175.986 176.600 0.218 0.000 0.895 90 E CA -0.304 56.210 56.400 0.190 0.000 0.753 90 E CB 1.194 31.025 29.700 0.218 0.000 1.216 90 E HN 0.592 nan 8.360 nan 0.000 0.434 91 E N 2.504 122.812 120.200 0.180 0.000 2.539 91 E HA -0.339 4.011 4.350 0.000 0.000 0.253 91 E C -0.690 175.997 176.600 0.145 0.000 1.145 91 E CA 0.821 57.323 56.400 0.170 0.000 0.738 91 E CB -1.583 28.261 29.700 0.239 0.000 1.308 91 E HN 0.786 nan 8.360 nan 0.000 0.409 92 N N -2.060 116.710 118.700 0.117 0.000 2.725 92 N HA -0.279 4.461 4.740 0.000 0.000 0.249 92 N C 0.264 175.848 175.510 0.123 0.000 1.103 92 N CA 1.575 54.677 53.050 0.087 0.000 0.707 92 N CB -0.826 37.694 38.487 0.055 0.000 1.043 92 N HN 0.660 nan 8.380 nan 0.000 0.553 93 H N -2.887 116.167 119.070 -0.027 0.000 1.791 93 H HA 0.218 4.774 4.556 0.000 0.000 0.134 93 H C -0.415 174.831 175.328 -0.137 0.000 1.063 93 H CA 0.167 56.128 56.048 -0.144 0.000 0.847 93 H CB 0.151 29.726 29.762 -0.313 0.000 0.609 93 H HN 0.130 nan 8.280 nan 0.000 0.298 94 Y N 1.229 121.530 120.300 0.001 0.000 2.295 94 Y HA 0.375 4.925 4.550 0.000 0.000 0.331 94 Y C 0.218 176.118 175.900 -0.000 0.000 1.311 94 Y CA -0.353 57.723 58.100 -0.040 0.000 1.430 94 Y CB 0.436 38.931 38.460 0.059 0.000 1.339 94 Y HN 0.228 nan 8.280 nan 0.000 0.552 95 N N -0.127 118.722 118.700 0.248 0.000 2.400 95 N HA 0.392 5.132 4.740 0.000 0.000 0.288 95 N C -0.892 174.673 175.510 0.093 0.000 1.024 95 N CA -0.611 52.489 53.050 0.083 0.000 0.894 95 N CB 1.433 39.972 38.487 0.086 0.000 1.173 95 N HN 0.618 nan 8.380 nan 0.000 0.487 96 T N -1.352 113.155 114.554 -0.078 0.000 2.932 96 T HA 0.620 4.971 4.350 0.000 0.000 0.289 96 T C -1.071 173.436 174.700 -0.322 0.000 1.039 96 T CA -0.592 61.547 62.100 0.066 0.000 1.024 96 T CB 0.934 69.966 68.868 0.275 0.000 1.090 96 T HN 0.274 nan 8.240 nan 0.000 0.496 97 Y N 0.506 120.963 120.300 0.261 0.000 2.349 97 Y HA 0.542 5.092 4.550 0.000 0.000 0.324 97 Y C -0.160 175.864 175.900 0.208 0.000 1.005 97 Y CA -1.124 57.062 58.100 0.143 0.000 1.240 97 Y CB 1.197 39.574 38.460 -0.139 0.000 1.117 97 Y HN 0.577 nan 8.280 nan 0.000 0.463 98 I N 2.171 122.865 120.570 0.208 0.000 2.359 98 I HA 0.202 4.372 4.170 0.000 0.000 0.294 98 I C 0.459 176.711 176.117 0.226 0.000 0.987 98 I CA -0.780 60.520 61.300 -0.000 0.000 1.225 98 I CB 1.627 39.445 38.000 -0.304 0.000 1.366 98 I HN 0.520 nan 8.210 nan 0.000 0.466 99 S N 5.839 121.681 115.700 0.237 0.000 2.546 99 S HA -0.049 4.421 4.470 0.000 0.000 0.290 99 S C 1.227 175.761 174.600 -0.110 0.000 1.262 99 S CA 0.011 58.230 58.200 0.032 0.000 1.083 99 S CB 0.287 63.636 63.200 0.248 0.000 0.859 99 S HN 0.751 nan 8.310 nan 0.000 0.495 100 K N 4.624 124.871 120.400 -0.254 0.000 2.026 100 K HA -0.141 4.179 4.320 0.000 0.000 0.208 100 K C 2.118 178.586 176.600 -0.219 0.000 1.048 100 K CA 1.589 57.758 56.287 -0.196 0.000 0.929 100 K CB -0.235 32.136 32.500 -0.216 0.000 0.713 100 K HN 0.732 nan 8.250 nan 0.000 0.439 101 K N -0.347 119.878 120.400 -0.292 0.000 2.103 101 K HA -0.162 4.158 4.320 0.000 0.000 0.207 101 K C 0.760 177.012 176.600 -0.579 0.000 1.048 101 K CA 1.400 57.437 56.287 -0.417 0.000 0.930 101 K CB 0.019 32.225 32.500 -0.490 0.000 0.716 101 K HN 0.344 nan 8.250 nan 0.000 0.444 102 H N -0.864 118.115 119.070 -0.152 0.000 2.503 102 H HA 0.246 4.802 4.556 0.000 0.000 0.296 102 H C 1.001 176.164 175.328 -0.275 0.000 1.097 102 H CA 0.368 56.247 56.048 -0.282 0.000 1.055 102 H CB 0.795 30.365 29.762 -0.321 0.000 1.580 102 H HN 0.280 nan 8.280 nan 0.000 0.546 103 A N 1.452 124.186 122.820 -0.143 0.000 1.940 103 A HA -0.186 4.134 4.320 0.000 0.000 0.219 103 A C 2.306 179.818 177.584 -0.120 0.000 1.176 103 A CA 1.598 53.562 52.037 -0.121 0.000 0.631 103 A CB -0.063 18.882 19.000 -0.093 0.000 0.814 103 A HN 0.461 nan 8.150 nan 0.000 0.446 104 E N 0.744 120.864 120.200 -0.133 0.000 2.338 104 E HA -0.175 4.175 4.350 0.000 0.000 0.197 104 E C 1.157 177.678 176.600 -0.132 0.000 1.007 104 E CA 1.345 57.682 56.400 -0.106 0.000 0.849 104 E CB -0.301 29.337 29.700 -0.104 0.000 0.774 104 E HN 0.676 nan 8.360 nan 0.000 0.506 105 K N 0.240 120.486 120.400 -0.257 0.000 2.367 105 K HA 0.076 4.396 4.320 0.000 0.000 0.194 105 K C -0.195 176.325 176.600 -0.134 0.000 1.027 105 K CA 0.142 56.212 56.287 -0.362 0.000 1.075 105 K CB 0.091 31.936 32.500 -1.092 0.000 0.845 105 K HN -0.039 nan 8.250 nan 0.000 0.529 106 N N 0.589 119.238 118.700 -0.085 0.000 2.727 106 N HA -0.155 4.585 4.740 0.000 0.000 0.251 106 N C -1.663 173.937 175.510 0.150 0.000 1.040 106 N CA 0.718 53.740 53.050 -0.046 0.000 0.712 106 N CB -1.202 37.383 38.487 0.162 0.000 0.912 106 N HN 0.247 nan 8.380 nan 0.000 0.545 107 W N 0.710 121.928 121.300 -0.136 0.000 2.335 107 W HA 0.501 5.161 4.660 0.000 0.000 0.307 107 W C 0.313 176.785 176.519 -0.077 0.000 1.117 107 W CA -0.608 56.735 57.345 -0.004 0.000 1.228 107 W CB -0.207 29.278 29.460 0.040 0.000 1.240 107 W HN -0.002 nan 8.180 nan 0.000 0.468 108 F N 1.415 121.498 119.950 0.223 0.000 2.470 108 F HA 0.464 4.991 4.527 0.000 0.000 0.329 108 F C 0.434 176.324 175.800 0.149 0.000 1.072 108 F CA -1.310 56.790 58.000 0.167 0.000 0.989 108 F CB 0.689 39.727 39.000 0.063 0.000 1.193 108 F HN -0.271 nan 8.300 nan 0.000 0.481 109 V N 1.738 121.870 119.914 0.363 0.000 2.572 109 V HA 0.589 4.710 4.120 0.000 0.000 0.291 109 V C 0.394 176.684 176.094 0.327 0.000 1.039 109 V CA 0.118 62.523 62.300 0.176 0.000 1.055 109 V CB 0.447 32.202 31.823 -0.113 0.000 0.969 109 V HN 0.895 nan 8.190 nan 0.000 0.482 110 G N 4.443 113.381 108.800 0.229 0.000 2.720 110 G HA2 0.647 4.607 3.960 0.000 0.000 0.295 110 G HA3 0.647 4.607 3.960 0.000 0.000 0.295 110 G C -1.758 173.195 174.900 0.089 0.000 1.437 110 G CA -0.723 44.490 45.100 0.188 0.000 0.886 110 G HN 0.569 nan 8.290 nan 0.000 0.509 111 L N 1.185 122.406 121.223 -0.004 0.000 2.362 111 L HA 0.500 4.840 4.340 0.000 0.000 0.275 111 L C 0.387 177.182 176.870 -0.125 0.000 0.998 111 L CA -0.948 53.856 54.840 -0.060 0.000 0.820 111 L CB 2.350 44.386 42.059 -0.038 0.000 1.270 111 L HN 0.399 nan 8.230 nan 0.000 0.415 112 K N 1.545 121.872 120.400 -0.121 0.000 2.120 112 K HA 0.192 4.512 4.320 0.000 0.000 0.245 112 K C 0.724 177.271 176.600 -0.087 0.000 1.024 112 K CA -0.474 55.746 56.287 -0.111 0.000 0.906 112 K CB 1.017 33.458 32.500 -0.099 0.000 1.051 112 K HN 0.456 nan 8.250 nan 0.000 0.491 113 K N 0.948 121.318 120.400 -0.051 0.000 2.211 113 K HA -0.178 4.142 4.320 0.000 0.000 0.204 113 K C 1.211 177.874 176.600 0.105 0.000 1.047 113 K CA 1.760 58.060 56.287 0.022 0.000 0.935 113 K CB -0.217 32.273 32.500 -0.015 0.000 0.728 113 K HN 0.518 nan 8.250 nan 0.000 0.452 114 N N -0.442 118.246 118.700 -0.021 0.000 2.398 114 N HA 0.011 4.751 4.740 0.000 0.000 0.188 114 N C 0.992 176.350 175.510 -0.253 0.000 1.122 114 N CA 0.832 53.852 53.050 -0.050 0.000 0.866 114 N CB 0.629 39.084 38.487 -0.054 0.000 0.970 114 N HN 0.217 nan 8.380 nan 0.000 0.462 115 G N -0.609 107.830 108.800 -0.601 0.000 2.234 115 G HA2 -0.306 3.654 3.960 0.000 0.000 0.235 115 G HA3 -0.306 3.654 3.960 0.000 0.000 0.235 115 G C 0.152 174.809 174.900 -0.405 0.000 0.997 115 G CA 0.309 44.819 45.100 -0.984 0.000 0.623 115 G HN 0.887 nan 8.290 nan 0.000 0.514 116 S N 0.412 115.968 115.700 -0.240 0.000 2.580 116 S HA 0.518 4.988 4.470 0.000 0.000 0.274 116 S C 1.078 175.609 174.600 -0.115 0.000 1.329 116 S CA -0.041 58.075 58.200 -0.141 0.000 1.036 116 S CB 1.059 64.199 63.200 -0.100 0.000 0.919 116 S HN 1.773 nan 8.310 nan 0.000 0.515 117 C N 2.763 122.017 119.300 -0.077 0.000 2.652 117 C HA 0.514 4.975 4.460 0.000 0.000 0.412 117 C C 0.477 175.434 174.990 -0.055 0.000 1.294 117 C CA -1.027 57.961 59.018 -0.050 0.000 2.127 117 C CB -0.909 26.816 27.740 -0.026 0.000 2.691 117 C HN 0.939 nan 8.230 nan 0.000 0.615 118 K N 1.450 121.821 120.400 -0.048 0.000 2.126 118 K HA 0.370 4.690 4.320 0.000 0.000 0.257 118 K C 0.280 176.831 176.600 -0.082 0.000 1.007 118 K CA -0.238 56.009 56.287 -0.067 0.000 0.928 118 K CB 0.633 33.090 32.500 -0.071 0.000 1.013 118 K HN 0.712 nan 8.250 nan 0.000 0.473 119 R N 0.134 120.560 120.500 -0.122 0.000 2.404 119 R HA 0.095 4.435 4.340 0.000 0.000 0.291 119 R C 1.367 177.490 176.300 -0.294 0.000 1.025 119 R CA -0.151 55.828 56.100 -0.202 0.000 0.991 119 R CB 1.160 31.336 30.300 -0.207 0.000 1.053 119 R HN 0.929 nan 8.270 nan 0.000 0.479 120 G N 3.613 112.114 108.800 -0.499 0.000 2.556 120 G HA2 -0.238 3.723 3.960 0.000 0.000 0.220 120 G HA3 -0.238 3.723 3.960 0.000 0.000 0.220 120 G C -1.044 173.377 174.900 -0.797 0.000 1.156 120 G CA 0.715 45.364 45.100 -0.752 0.000 0.766 120 G HN 0.488 nan 8.290 nan 0.000 0.583 121 P HA -0.009 nan 4.420 nan 0.000 0.225 121 P C 1.575 178.874 177.300 -0.002 0.000 1.148 121 P CA 0.715 63.706 63.100 -0.182 0.000 0.779 121 P CB 0.202 31.833 31.700 -0.115 0.000 0.780 122 R N -0.920 119.537 120.500 -0.072 0.000 2.359 122 R HA 0.178 4.519 4.340 0.000 0.000 0.231 122 R C 0.818 177.107 176.300 -0.019 0.000 0.913 122 R CA 0.406 56.503 56.100 -0.006 0.000 1.075 122 R CB -0.953 29.317 30.300 -0.049 0.000 1.087 122 R HN 0.273 nan 8.270 nan 0.000 0.515 123 T N -0.672 113.888 114.554 0.011 0.000 2.945 123 T HA 0.618 4.968 4.350 0.000 0.000 0.286 123 T C -0.329 174.443 174.700 0.120 0.000 1.025 123 T CA -0.619 61.459 62.100 -0.038 0.000 1.039 123 T CB 1.745 70.682 68.868 0.114 0.000 1.068 123 T HN 0.486 nan 8.240 nan 0.000 0.497 124 H N -2.080 117.000 119.070 0.015 0.000 2.969 124 H HA 0.420 4.976 4.556 0.000 0.000 0.304 124 H C -1.838 173.383 175.328 -0.178 0.000 1.400 124 H CA -1.244 54.853 56.048 0.081 0.000 1.182 124 H CB -0.431 29.416 29.762 0.141 0.000 1.865 124 H HN 0.560 nan 8.280 nan 0.000 0.512 125 Y N 0.842 121.270 120.300 0.212 0.000 2.805 125 Y HA 0.276 4.826 4.550 0.000 0.000 0.337 125 Y C 1.974 177.939 175.900 0.108 0.000 1.252 125 Y CA 2.513 60.645 58.100 0.052 0.000 1.515 125 Y CB 0.390 38.965 38.460 0.192 0.000 1.305 125 Y HN 1.185 nan 8.280 nan 0.000 0.600 126 G N 1.413 110.320 108.800 0.179 0.000 2.213 126 G HA2 -0.226 3.734 3.960 0.000 0.000 0.236 126 G HA3 -0.226 3.734 3.960 0.000 0.000 0.236 126 G C 0.123 175.025 174.900 0.004 0.000 0.991 126 G CA -0.139 45.030 45.100 0.114 0.000 0.629 126 G HN 0.554 nan 8.290 nan 0.000 0.517 127 Q N -0.169 119.546 119.800 -0.143 0.000 2.260 127 Q HA 0.526 4.866 4.340 0.000 0.000 0.238 127 Q C 0.926 176.778 176.000 -0.247 0.000 0.948 127 Q CA -0.606 55.056 55.803 -0.235 0.000 0.895 127 Q CB 0.748 29.234 28.738 -0.420 0.000 1.218 127 Q HN 0.049 nan 8.270 nan 0.000 0.470 128 K N 0.436 120.694 120.400 -0.236 0.000 2.314 128 K HA 0.055 4.375 4.320 0.000 0.000 0.198 128 K C 1.592 177.978 176.600 -0.357 0.000 1.045 128 K CA 0.697 56.814 56.287 -0.282 0.000 0.988 128 K CB -0.055 32.314 32.500 -0.220 0.000 0.783 128 K HN 0.635 nan 8.250 nan 0.000 0.484 129 A N 2.003 124.635 122.820 -0.313 0.000 2.070 129 A HA -0.084 4.236 4.320 0.000 0.000 0.220 129 A C 1.979 179.352 177.584 -0.351 0.000 1.159 129 A CA 1.033 52.882 52.037 -0.313 0.000 0.656 129 A CB -0.695 18.168 19.000 -0.227 0.000 0.800 129 A HN 0.434 nan 8.150 nan 0.000 0.453 130 I N -3.368 116.996 120.570 -0.343 0.000 3.793 130 I HA 0.301 4.472 4.170 0.000 0.000 0.315 130 I C -0.265 175.733 176.117 -0.198 0.000 1.275 130 I CA -0.141 61.035 61.300 -0.206 0.000 1.214 130 I CB -0.064 37.683 38.000 -0.422 0.000 1.018 130 I HN -0.022 nan 8.210 nan 0.000 0.439 131 L N 2.318 123.256 121.223 -0.474 0.000 2.260 131 L HA 0.442 4.782 4.340 0.000 0.000 0.289 131 L C -0.924 175.574 176.870 -0.620 0.000 1.057 131 L CA -0.145 54.392 54.840 -0.506 0.000 0.811 131 L CB 0.443 41.964 42.059 -0.898 0.000 1.184 131 L HN 0.036 nan 8.230 nan 0.000 0.429 132 F N 3.458 123.433 119.950 0.041 0.000 2.556 132 F HA 0.653 5.180 4.527 0.000 0.000 0.327 132 F C -0.085 175.921 175.800 0.344 0.000 1.059 132 F CA -0.698 57.411 58.000 0.182 0.000 0.953 132 F CB 1.867 41.019 39.000 0.252 0.000 1.227 132 F HN 0.170 nan 8.300 nan 0.000 0.478 133 L N 3.522 125.084 121.223 0.565 0.000 2.409 133 L HA 0.443 4.783 4.340 0.000 0.000 0.272 133 L C -2.583 174.499 176.870 0.354 0.000 0.980 133 L CA -1.997 53.078 54.840 0.390 0.000 0.826 133 L CB 2.778 45.036 42.059 0.331 0.000 1.268 133 L HN 0.279 nan 8.230 nan 0.000 0.407 134 P HA 0.234 nan 4.420 nan 0.000 0.280 134 P C -1.074 176.317 177.300 0.151 0.000 1.300 134 P CA -0.077 63.147 63.100 0.207 0.000 0.785 134 P CB 0.757 32.560 31.700 0.171 0.000 0.874 135 L N 6.125 127.450 121.223 0.169 0.000 2.334 135 L HA 0.538 4.878 4.340 0.000 0.000 0.272 135 L C -1.875 175.032 176.870 0.062 0.000 1.020 135 L CA -2.822 52.084 54.840 0.109 0.000 0.812 135 L CB 1.905 44.050 42.059 0.144 0.000 1.264 135 L HN 0.167 nan 8.230 nan 0.000 0.439 136 P HA 0.073 nan 4.420 nan 0.000 0.272 136 P C -0.384 176.903 177.300 -0.020 0.000 1.223 136 P CA -0.216 62.888 63.100 0.006 0.000 0.784 136 P CB 1.064 32.764 31.700 -0.001 0.000 0.923 137 V N 0.000 119.896 119.914 -0.030 0.000 2.409 137 V HA 0.000 4.120 4.120 0.000 0.000 0.244 137 V CA 0.000 62.263 62.300 -0.061 0.000 1.235 137 V CB 0.000 31.790 31.823 -0.055 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556