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 3fj8_1_A DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSIKRG 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 0.000 175.827 175.800 0.046 0.000 0.967 1 F CA 0.000 58.027 58.000 0.045 0.000 1.383 1 F CB 0.000 39.020 39.000 0.034 0.000 1.145 2 N N 3.172 121.887 118.700 0.026 0.000 2.408 2 N HA 0.498 5.238 4.740 -0.001 0.000 0.257 2 N C -0.586 174.858 175.510 -0.109 0.000 1.064 2 N CA 0.109 53.149 53.050 -0.017 0.000 0.952 2 N CB 1.591 40.098 38.487 0.033 0.000 1.093 2 N HN 0.316 nan 8.380 nan 0.000 0.490 3 L N 3.473 124.599 121.223 -0.163 0.000 2.334 3 L HA 0.584 4.924 4.340 -0.001 0.000 0.272 3 L C -1.913 174.903 176.870 -0.091 0.000 1.020 3 L CA -1.875 52.857 54.840 -0.179 0.000 0.812 3 L CB 1.535 43.433 42.059 -0.269 0.000 1.264 3 L HN 0.261 nan 8.230 nan 0.000 0.439 4 P HA 0.304 nan 4.420 nan 0.000 0.276 4 P C -2.561 174.699 177.300 -0.067 0.000 1.244 4 P CA -1.081 61.988 63.100 -0.052 0.000 0.801 4 P CB 0.257 31.935 31.700 -0.037 0.000 1.006 5 P HA 0.218 nan 4.420 nan 0.000 0.337 5 P C 0.294 177.533 177.300 -0.102 0.000 1.340 5 P CA 0.302 63.362 63.100 -0.067 0.000 0.764 5 P CB -0.336 31.339 31.700 -0.042 0.000 1.718 6 G N 0.019 108.760 108.800 -0.098 0.000 2.916 6 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.533 6 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.533 6 G C -0.445 174.307 174.900 -0.246 0.000 1.516 6 G CA 0.111 45.133 45.100 -0.130 0.000 0.944 6 G HN 1.090 nan 8.290 nan 0.000 0.555 7 N N -2.344 116.182 118.700 -0.291 0.000 3.379 7 N HA 0.674 5.413 4.740 -0.001 0.000 0.350 7 N C -0.071 175.108 175.510 -0.551 0.000 1.553 7 N CA -0.713 52.038 53.050 -0.499 0.000 0.712 7 N CB 0.450 38.803 38.487 -0.223 0.000 1.880 7 N HN 0.502 nan 8.380 nan 0.000 0.648 8 Y N -0.881 119.438 120.300 0.030 0.000 2.636 8 Y HA 0.474 5.024 4.550 -0.001 0.000 0.260 8 Y C 1.195 177.109 175.900 0.024 0.000 1.177 8 Y CA -0.611 57.508 58.100 0.032 0.000 1.209 8 Y CB 0.171 38.655 38.460 0.040 0.000 1.166 8 Y HN 0.368 nan 8.280 nan 0.000 0.531 9 K N 1.020 121.474 120.400 0.090 0.000 2.103 9 K HA -0.086 4.233 4.320 -0.001 0.000 0.207 9 K C 0.385 177.018 176.600 0.055 0.000 1.048 9 K CA 1.290 57.616 56.287 0.066 0.000 0.930 9 K CB 0.100 32.617 32.500 0.029 0.000 0.716 9 K HN 0.249 nan 8.250 nan 0.000 0.444 10 K N 0.381 120.809 120.400 0.046 0.000 2.340 10 K HA 0.318 4.638 4.320 -0.001 0.000 0.244 10 K C -2.640 173.984 176.600 0.041 0.000 0.973 10 K CA -2.227 54.080 56.287 0.033 0.000 0.828 10 K CB 1.819 34.328 32.500 0.014 0.000 1.226 10 K HN -0.153 nan 8.250 nan 0.000 0.437 11 P HA 0.118 nan 4.420 nan 0.000 0.272 11 P C -0.982 176.328 177.300 0.017 0.000 1.240 11 P CA -0.155 62.954 63.100 0.015 0.000 0.791 11 P CB 0.777 32.471 31.700 -0.010 0.000 0.978 12 K N 0.330 120.741 120.400 0.018 0.000 2.522 12 K HA 0.551 4.871 4.320 -0.001 0.000 0.275 12 K C -0.597 176.020 176.600 0.029 0.000 1.006 12 K CA -0.871 55.435 56.287 0.032 0.000 0.890 12 K CB 1.437 33.977 32.500 0.066 0.000 1.475 12 K HN 0.398 nan 8.250 nan 0.000 0.441 13 L N 1.866 123.129 121.223 0.065 0.000 2.317 13 L HA 0.496 4.835 4.340 -0.001 0.000 0.281 13 L C -0.218 176.811 176.870 0.265 0.000 1.024 13 L CA -0.926 53.982 54.840 0.112 0.000 0.810 13 L CB 1.026 43.099 42.059 0.023 0.000 1.240 13 L HN 0.281 nan 8.230 nan 0.000 0.427 14 L N 3.912 125.308 121.223 0.288 0.000 2.288 14 L HA 0.281 4.621 4.340 -0.001 0.000 0.283 14 L C -0.713 176.508 176.870 0.585 0.000 1.072 14 L CA -0.465 54.578 54.840 0.337 0.000 0.862 14 L CB 0.338 42.398 42.059 0.001 0.000 1.245 14 L HN 0.477 nan 8.230 nan 0.000 0.432 15 Y N 3.562 124.121 120.300 0.432 0.000 2.336 15 Y HA 0.175 4.725 4.550 -0.001 0.000 0.335 15 Y C 0.031 175.982 175.900 0.085 0.000 1.046 15 Y CA -0.360 57.846 58.100 0.177 0.000 1.198 15 Y CB 1.072 39.589 38.460 0.095 0.000 1.182 15 Y HN 0.551 nan 8.280 nan 0.000 0.502 16 C N 7.243 126.144 119.300 -0.665 0.000 2.246 16 C HA 0.269 4.729 4.460 -0.001 0.000 0.329 16 C C 1.571 175.972 174.990 -0.982 0.000 1.221 16 C CA 0.212 58.699 59.018 -0.886 0.000 1.697 16 C CB -1.250 26.040 27.740 -0.749 0.000 2.312 16 C HN 1.076 nan 8.230 nan 0.000 0.509 17 S N 4.606 119.892 115.700 -0.689 0.000 2.419 17 S HA -0.188 4.282 4.470 -0.001 0.000 0.233 17 S C 1.714 176.104 174.600 -0.350 0.000 1.016 17 S CA 1.753 59.708 58.200 -0.408 0.000 0.974 17 S CB -0.482 62.645 63.200 -0.122 0.000 0.786 17 S HN 0.882 nan 8.310 nan 0.000 0.492 18 N N 2.848 121.315 118.700 -0.388 0.000 2.005 18 N HA -0.085 4.655 4.740 -0.001 0.000 0.199 18 N C 1.559 176.957 175.510 -0.187 0.000 1.054 18 N CA 2.294 55.183 53.050 -0.268 0.000 0.864 18 N CB -1.113 37.205 38.487 -0.281 0.000 1.063 18 N HN 0.538 nan 8.380 nan 0.000 0.428 19 G N -3.034 105.675 108.800 -0.152 0.000 3.192 19 G HA2 0.374 4.333 3.960 -0.001 0.000 0.239 19 G HA3 0.374 4.333 3.960 -0.001 0.000 0.239 19 G C 0.608 175.343 174.900 -0.274 0.000 1.084 19 G CA 0.330 45.397 45.100 -0.055 0.000 0.784 19 G HN 0.730 nan 8.290 nan 0.000 0.540 20 G N 0.048 108.581 108.800 -0.445 0.000 2.160 20 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.244 20 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.244 20 G C -0.029 174.451 174.900 -0.699 0.000 1.022 20 G CA 0.201 44.933 45.100 -0.614 0.000 0.741 20 G HN 0.707 nan 8.290 nan 0.000 0.508 21 H N -1.171 117.580 119.070 -0.532 0.000 2.472 21 H HA 0.663 5.218 4.556 -0.000 0.000 0.335 21 H C 0.059 175.160 175.328 -0.379 0.000 1.136 21 H CA -0.405 55.434 56.048 -0.350 0.000 1.264 21 H CB 0.703 30.371 29.762 -0.156 0.000 1.486 21 H HN 0.129 nan 8.280 nan 0.000 0.517 22 F N 1.397 121.460 119.950 0.188 0.000 2.385 22 F HA 0.160 4.687 4.527 -0.001 0.000 0.336 22 F C 0.075 175.971 175.800 0.160 0.000 1.100 22 F CA -0.937 57.178 58.000 0.192 0.000 1.116 22 F CB 0.650 39.751 39.000 0.168 0.000 1.166 22 F HN 0.291 nan 8.300 nan 0.000 0.511 23 L N 4.366 125.787 121.223 0.331 0.000 2.455 23 L HA 0.269 4.608 4.340 -0.001 0.000 0.272 23 L C -0.085 176.860 176.870 0.125 0.000 1.174 23 L CA 0.264 55.204 54.840 0.166 0.000 0.869 23 L CB 0.065 42.131 42.059 0.011 0.000 1.130 23 L HN 0.690 nan 8.230 nan 0.000 0.474 24 R N 5.326 125.880 120.500 0.090 0.000 2.621 24 R HA 0.622 4.962 4.340 -0.001 0.000 0.292 24 R C -1.465 174.856 176.300 0.035 0.000 0.969 24 R CA -0.637 55.513 56.100 0.083 0.000 0.887 24 R CB 1.090 31.459 30.300 0.116 0.000 1.180 24 R HN 0.738 nan 8.270 nan 0.000 0.450 25 I N 6.513 127.101 120.570 0.030 0.000 2.405 25 I HA 0.234 4.404 4.170 -0.001 0.000 0.280 25 I C -0.105 175.982 176.117 -0.051 0.000 1.027 25 I CA -0.626 60.668 61.300 -0.010 0.000 1.161 25 I CB 1.358 39.343 38.000 -0.024 0.000 1.300 25 I HN 0.440 nan 8.210 nan 0.000 0.463 26 L N 7.217 128.375 121.223 -0.108 0.000 2.464 26 L HA 0.192 4.531 4.340 -0.001 0.000 0.264 26 L C -1.227 175.493 176.870 -0.250 0.000 1.199 26 L CA -1.318 53.356 54.840 -0.277 0.000 0.818 26 L CB 0.298 42.253 42.059 -0.173 0.000 1.102 26 L HN 0.298 nan 8.230 nan 0.000 0.473 27 P HA -0.174 nan 4.420 nan 0.000 0.219 27 P C 0.594 177.849 177.300 -0.076 0.000 1.146 27 P CA 1.095 64.096 63.100 -0.165 0.000 0.808 27 P CB 0.006 31.619 31.700 -0.146 0.000 0.779 28 D N -1.820 118.536 120.400 -0.073 0.000 2.349 28 D HA 0.050 4.689 4.640 -0.001 0.000 0.224 28 D C 1.407 177.708 176.300 0.003 0.000 1.029 28 D CA 0.701 54.685 54.000 -0.027 0.000 0.879 28 D CB -0.874 39.911 40.800 -0.025 0.000 0.906 28 D HN 0.233 nan 8.370 nan 0.000 0.528 29 G N -0.531 108.271 108.800 0.004 0.000 2.175 29 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.244 29 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.244 29 G C 0.385 175.323 174.900 0.063 0.000 0.982 29 G CA 0.239 45.373 45.100 0.056 0.000 0.641 29 G HN 0.456 nan 8.290 nan 0.000 0.527 30 T N 0.823 115.389 114.554 0.021 0.000 2.919 30 T HA 0.501 4.851 4.350 -0.001 0.000 0.302 30 T C 0.263 174.970 174.700 0.011 0.000 1.031 30 T CA 0.208 62.321 62.100 0.021 0.000 1.127 30 T CB 2.224 71.091 68.868 -0.003 0.000 0.952 30 T HN 0.521 nan 8.240 nan 0.000 0.540 31 V N 4.559 124.486 119.914 0.022 0.000 2.540 31 V HA 0.613 4.733 4.120 -0.001 0.000 0.302 31 V C -0.409 175.688 176.094 0.003 0.000 1.035 31 V CA -0.762 61.542 62.300 0.008 0.000 0.873 31 V CB 1.841 33.668 31.823 0.006 0.000 0.992 31 V HN 1.103 nan 8.190 nan 0.000 0.428 32 D N 2.926 123.328 120.400 0.005 0.000 3.103 32 D HA 0.649 5.289 4.640 -0.001 0.000 0.337 32 D C -0.247 176.063 176.300 0.017 0.000 1.356 32 D CA -0.209 53.787 54.000 -0.006 0.000 0.951 32 D CB 1.459 42.251 40.800 -0.013 0.000 1.438 32 D HN 0.740 nan 8.370 nan 0.000 0.562 33 G N -1.788 107.008 108.800 -0.006 0.000 2.563 33 G HA2 0.573 4.533 3.960 -0.001 0.000 0.302 33 G HA3 0.573 4.533 3.960 -0.001 0.000 0.302 33 G C -1.353 173.643 174.900 0.160 0.000 1.301 33 G CA -0.505 44.633 45.100 0.065 0.000 0.965 33 G HN 0.562 nan 8.290 nan 0.000 0.480 34 T N -0.793 113.941 114.554 0.301 0.000 2.894 34 T HA 0.425 4.775 4.350 -0.001 0.000 0.309 34 T C 0.637 175.534 174.700 0.328 0.000 1.208 34 T CA -0.656 61.639 62.100 0.326 0.000 1.016 34 T CB 1.656 70.663 68.868 0.232 0.000 1.192 34 T HN 0.408 nan 8.240 nan 0.000 0.491 35 R N 0.974 121.592 120.500 0.198 0.000 2.280 35 R HA 0.114 4.454 4.340 -0.001 0.000 0.195 35 R C -0.074 176.394 176.300 0.280 0.000 0.935 35 R CA -0.102 56.072 56.100 0.123 0.000 1.033 35 R CB 0.084 30.344 30.300 -0.067 0.000 0.964 35 R HN 0.536 nan 8.270 nan 0.000 0.489 36 D N 1.749 122.285 120.400 0.226 0.000 2.346 36 D HA -0.019 4.621 4.640 -0.001 0.000 0.267 36 D C 0.759 177.139 176.300 0.134 0.000 1.320 36 D CA 0.178 54.273 54.000 0.159 0.000 0.951 36 D CB 0.524 41.387 40.800 0.105 0.000 1.079 36 D HN -0.000 nan 8.370 nan 0.000 0.509 37 R N 1.748 122.313 120.500 0.107 0.000 2.293 37 R HA -0.080 4.260 4.340 -0.001 0.000 0.219 37 R C 1.522 177.747 176.300 -0.125 0.000 1.091 37 R CA 1.039 57.079 56.100 -0.101 0.000 1.004 37 R CB -0.133 30.140 30.300 -0.045 0.000 0.865 37 R HN 0.414 nan 8.270 nan 0.000 0.469 38 S N -0.110 115.561 115.700 -0.048 0.000 2.634 38 S HA 0.005 4.475 4.470 -0.001 0.000 0.221 38 S C 0.345 174.911 174.600 -0.056 0.000 0.952 38 S CA -0.571 57.596 58.200 -0.054 0.000 0.930 38 S CB 0.092 63.277 63.200 -0.026 0.000 0.780 38 S HN 0.096 nan 8.310 nan 0.000 0.498 39 D N 1.455 121.825 120.400 -0.050 0.000 2.382 39 D HA 0.063 4.703 4.640 -0.001 0.000 0.245 39 D C 0.369 176.604 176.300 -0.109 0.000 1.120 39 D CA 0.008 53.988 54.000 -0.034 0.000 0.890 39 D CB 0.912 41.733 40.800 0.035 0.000 1.201 39 D HN 0.175 nan 8.370 nan 0.000 0.433 40 Q N 2.002 121.685 119.800 -0.196 0.000 2.320 40 Q HA -0.007 4.333 4.340 -0.001 0.000 0.201 40 Q C 0.117 175.804 176.000 -0.520 0.000 0.910 40 Q CA 0.423 56.013 55.803 -0.355 0.000 0.946 40 Q CB 0.057 28.538 28.738 -0.428 0.000 1.062 40 Q HN 0.549 nan 8.270 nan 0.000 0.503 41 H N -0.474 118.582 119.070 -0.023 0.000 2.567 41 H HA 0.223 4.779 4.556 -0.001 0.000 0.267 41 H C 1.360 176.676 175.328 -0.019 0.000 1.148 41 H CA -0.070 55.965 56.048 -0.021 0.000 1.031 41 H CB 0.364 30.121 29.762 -0.008 0.000 1.691 41 H HN 0.170 nan 8.280 nan 0.000 0.588 42 I N -2.428 118.155 120.570 0.021 0.000 4.018 42 I HA 0.244 4.413 4.170 -0.001 0.000 0.337 42 I C -0.361 175.734 176.117 -0.036 0.000 1.327 42 I CA -0.330 60.977 61.300 0.013 0.000 1.100 42 I CB 0.410 38.402 38.000 -0.013 0.000 1.025 42 I HN -0.117 nan 8.210 nan 0.000 0.396 43 Q N 2.953 122.718 119.800 -0.059 0.000 2.307 43 Q HA 0.629 4.969 4.340 -0.001 0.000 0.259 43 Q C -1.019 174.952 176.000 -0.049 0.000 0.998 43 Q CA 0.506 56.271 55.803 -0.063 0.000 0.923 43 Q CB 1.580 30.272 28.738 -0.077 0.000 1.196 43 Q HN 0.439 nan 8.270 nan 0.000 0.416 44 L N 2.012 123.210 121.223 -0.043 0.000 2.365 44 L HA 0.515 4.854 4.340 -0.001 0.000 0.273 44 L C -0.488 176.359 176.870 -0.038 0.000 1.000 44 L CA -1.216 53.590 54.840 -0.056 0.000 0.819 44 L CB 1.956 43.969 42.059 -0.077 0.000 1.284 44 L HN 0.416 nan 8.230 nan 0.000 0.418 45 Q N 2.682 122.452 119.800 -0.049 0.000 2.325 45 Q HA 0.596 4.936 4.340 -0.001 0.000 0.262 45 Q C -1.504 174.491 176.000 -0.008 0.000 0.968 45 Q CA -0.296 55.498 55.803 -0.016 0.000 0.877 45 Q CB 1.580 30.300 28.738 -0.031 0.000 1.253 45 Q HN 0.452 nan 8.270 nan 0.000 0.448 46 L N 2.444 123.699 121.223 0.053 0.000 2.344 46 L HA 0.733 5.073 4.340 -0.001 0.000 0.272 46 L C -0.400 176.427 176.870 -0.072 0.000 1.035 46 L CA 0.004 54.860 54.840 0.027 0.000 0.807 46 L CB 1.975 44.120 42.059 0.142 0.000 1.237 46 L HN 0.865 nan 8.230 nan 0.000 0.442 47 S N 0.565 116.132 115.700 -0.222 0.000 2.540 47 S HA 0.884 5.354 4.470 -0.001 0.000 0.275 47 S C -0.873 173.434 174.600 -0.488 0.000 1.123 47 S CA -0.807 57.207 58.200 -0.309 0.000 0.907 47 S CB 1.714 64.906 63.200 -0.014 0.000 1.081 47 S HN 0.763 nan 8.310 nan 0.000 0.476 48 A N 1.776 124.257 122.820 -0.566 0.000 2.260 48 A HA 0.576 4.896 4.320 -0.001 0.000 0.312 48 A C 0.945 178.419 177.584 -0.184 0.000 1.321 48 A CA -0.550 51.257 52.037 -0.383 0.000 0.928 48 A CB 0.121 18.983 19.000 -0.230 0.000 1.158 48 A HN 0.847 nan 8.150 nan 0.000 0.542 49 E N 1.219 121.285 120.200 -0.223 0.000 2.112 49 E HA 0.039 4.389 4.350 -0.001 0.000 0.190 49 E C 0.098 176.644 176.600 -0.091 0.000 0.979 49 E CA 1.001 57.291 56.400 -0.183 0.000 0.814 49 E CB 0.272 29.767 29.700 -0.341 0.000 0.762 49 E HN 0.588 nan 8.360 nan 0.000 0.460 50 S N -0.865 114.793 115.700 -0.070 0.000 2.607 50 S HA 0.316 4.785 4.470 -0.001 0.000 0.273 50 S C -0.660 173.966 174.600 0.045 0.000 1.148 50 S CA -0.769 57.430 58.200 -0.003 0.000 0.833 50 S CB 2.452 65.651 63.200 -0.002 0.000 1.130 50 S HN -0.122 nan 8.310 nan 0.000 0.470 51 V N 2.414 122.392 119.914 0.106 0.000 2.509 51 V HA 0.355 4.474 4.120 -0.001 0.000 0.297 51 V C 1.514 177.713 176.094 0.174 0.000 1.014 51 V CA 1.699 64.095 62.300 0.161 0.000 1.127 51 V CB -0.294 31.675 31.823 0.244 0.000 0.925 51 V HN 1.390 nan 8.190 nan 0.000 0.480 52 G N 4.097 112.949 108.800 0.086 0.000 2.199 52 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.254 52 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.254 52 G C 0.056 174.998 174.900 0.070 0.000 0.982 52 G CA 0.187 45.304 45.100 0.029 0.000 0.632 52 G HN 0.669 nan 8.290 nan 0.000 0.529 53 E N 0.384 120.610 120.200 0.044 0.000 2.129 53 E HA 0.532 4.882 4.350 -0.001 0.000 0.268 53 E C 0.170 176.716 176.600 -0.089 0.000 0.900 53 E CA -0.296 56.099 56.400 -0.008 0.000 0.755 53 E CB 2.277 31.944 29.700 -0.055 0.000 1.117 53 E HN 0.734 nan 8.360 nan 0.000 0.410 54 V N 0.587 120.483 119.914 -0.031 0.000 3.126 54 V HA 0.583 4.703 4.120 -0.001 0.000 0.314 54 V C -1.215 174.872 176.094 -0.013 0.000 1.138 54 V CA -0.783 61.459 62.300 -0.097 0.000 1.034 54 V CB 1.279 33.091 31.823 -0.019 0.000 1.075 54 V HN 0.431 nan 8.190 nan 0.000 0.442 55 Y N 0.884 121.223 120.300 0.064 0.000 2.487 55 Y HA 0.769 5.318 4.550 -0.001 0.000 0.337 55 Y C 0.077 176.008 175.900 0.052 0.000 1.076 55 Y CA -1.595 56.598 58.100 0.154 0.000 1.115 55 Y CB 1.906 40.495 38.460 0.216 0.000 1.235 55 Y HN 0.574 nan 8.280 nan 0.000 0.468 56 I N 3.145 123.848 120.570 0.222 0.000 2.439 56 I HA 0.331 4.501 4.170 -0.001 0.000 0.283 56 I C -0.636 175.439 176.117 -0.069 0.000 1.023 56 I CA -0.683 60.599 61.300 -0.030 0.000 1.100 56 I CB 1.365 39.225 38.000 -0.233 0.000 1.238 56 I HN 0.374 nan 8.210 nan 0.000 0.445 57 K N 4.530 124.845 120.400 -0.142 0.000 2.259 57 K HA 0.464 4.784 4.320 -0.001 0.000 0.252 57 K C -0.280 176.209 176.600 -0.185 0.000 0.936 57 K CA -0.455 55.670 56.287 -0.270 0.000 0.810 57 K CB 2.041 34.251 32.500 -0.484 0.000 1.143 57 K HN 0.536 nan 8.250 nan 0.000 0.427 58 S N 2.035 117.635 115.700 -0.167 0.000 2.510 58 S HA 0.002 4.472 4.470 -0.001 0.000 0.279 58 S C 1.150 175.693 174.600 -0.094 0.000 1.284 58 S CA 0.091 58.236 58.200 -0.091 0.000 1.059 58 S CB 0.701 63.877 63.200 -0.040 0.000 0.901 58 S HN 0.730 nan 8.310 nan 0.000 0.491 59 T N 1.860 116.371 114.554 -0.071 0.000 2.951 59 T HA -0.023 4.326 4.350 -0.001 0.000 0.268 59 T C 1.414 176.083 174.700 -0.051 0.000 1.073 59 T CA 1.055 63.115 62.100 -0.067 0.000 1.134 59 T CB -0.322 68.511 68.868 -0.058 0.000 0.884 59 T HN 0.645 nan 8.240 nan 0.000 0.479 60 E N 2.015 122.195 120.200 -0.033 0.000 2.072 60 E HA -0.061 4.288 4.350 -0.001 0.000 0.190 60 E C 2.267 178.883 176.600 0.026 0.000 0.982 60 E CA 1.788 58.179 56.400 -0.016 0.000 0.803 60 E CB -0.385 29.291 29.700 -0.039 0.000 0.755 60 E HN 0.754 nan 8.360 nan 0.000 0.453 61 T N -4.751 109.826 114.554 0.039 0.000 2.985 61 T HA 0.328 4.677 4.350 -0.001 0.000 0.254 61 T C 1.511 176.196 174.700 -0.024 0.000 1.021 61 T CA 0.543 62.659 62.100 0.026 0.000 0.957 61 T CB 0.478 69.371 68.868 0.042 0.000 1.047 61 T HN 0.279 nan 8.240 nan 0.000 0.511 62 G N 1.477 110.233 108.800 -0.073 0.000 2.184 62 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.264 62 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.264 62 G C -0.099 174.685 174.900 -0.194 0.000 0.975 62 G CA 0.229 45.245 45.100 -0.140 0.000 0.642 62 G HN 0.703 nan 8.290 nan 0.000 0.536 63 Q N -0.712 119.016 119.800 -0.120 0.000 2.340 63 Q HA 0.512 4.851 4.340 -0.001 0.000 0.249 63 Q C -0.510 175.401 176.000 -0.148 0.000 0.957 63 Q CA -0.188 55.580 55.803 -0.057 0.000 0.882 63 Q CB 0.633 29.364 28.738 -0.012 0.000 1.235 63 Q HN 0.413 nan 8.270 nan 0.000 0.439 64 Y N 0.849 121.088 120.300 -0.101 0.000 2.323 64 Y HA 0.237 4.787 4.550 -0.001 0.000 0.331 64 Y C -0.004 175.825 175.900 -0.117 0.000 1.092 64 Y CA -0.897 57.135 58.100 -0.114 0.000 1.150 64 Y CB 0.728 39.088 38.460 -0.166 0.000 1.200 64 Y HN 0.499 nan 8.280 nan 0.000 0.472 65 L N 3.319 124.580 121.223 0.063 0.000 2.453 65 L HA 0.569 4.909 4.340 -0.001 0.000 0.272 65 L C -0.200 176.749 176.870 0.132 0.000 1.182 65 L CA 0.312 55.150 54.840 -0.004 0.000 0.858 65 L CB -0.171 41.816 42.059 -0.120 0.000 1.120 65 L HN 0.752 nan 8.230 nan 0.000 0.474 66 A N 6.041 128.823 122.820 -0.063 0.000 2.606 66 A HA 0.703 5.023 4.320 -0.001 0.000 0.293 66 A C -1.268 176.340 177.584 0.039 0.000 1.082 66 A CA -0.662 51.333 52.037 -0.070 0.000 0.685 66 A CB 1.325 19.984 19.000 -0.569 0.000 1.284 66 A HN 0.777 nan 8.150 nan 0.000 0.408 67 M N 2.294 122.050 119.600 0.260 0.000 2.253 67 M HA 0.452 4.931 4.480 -0.001 0.000 0.314 67 M C -0.902 175.671 176.300 0.455 0.000 1.019 67 M CA -0.583 54.946 55.300 0.382 0.000 0.932 67 M CB 1.242 34.100 32.600 0.430 0.000 1.606 67 M HN 0.955 nan 8.290 nan 0.000 0.430 68 D N 2.057 122.734 120.400 0.463 0.000 2.414 68 D HA 0.064 4.703 4.640 -0.001 0.000 0.251 68 D C 0.737 177.206 176.300 0.282 0.000 1.252 68 D CA -0.203 53.996 54.000 0.332 0.000 0.999 68 D CB 0.365 41.230 40.800 0.109 0.000 1.093 68 D HN 0.606 nan 8.370 nan 0.000 0.515 69 T N -1.669 113.022 114.554 0.228 0.000 2.929 69 T HA -0.128 4.222 4.350 -0.001 0.000 0.271 69 T C 0.485 175.320 174.700 0.225 0.000 1.085 69 T CA 1.189 63.436 62.100 0.246 0.000 1.125 69 T CB -0.419 68.555 68.868 0.178 0.000 0.874 69 T HN 0.338 nan 8.240 nan 0.000 0.494 70 D N -0.280 120.196 120.400 0.127 0.000 2.368 70 D HA 0.285 4.925 4.640 -0.001 0.000 0.218 70 D C 1.340 177.520 176.300 -0.200 0.000 1.112 70 D CA 0.591 54.610 54.000 0.033 0.000 0.834 70 D CB 0.225 41.024 40.800 -0.002 0.000 0.953 70 D HN 0.517 nan 8.370 nan 0.000 0.505 71 G N 1.115 109.812 108.800 -0.172 0.000 2.136 71 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.242 71 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.242 71 G C 0.218 175.021 174.900 -0.162 0.000 0.989 71 G CA -0.177 44.656 45.100 -0.445 0.000 0.682 71 G HN 0.321 nan 8.290 nan 0.000 0.522 72 L N 0.472 121.688 121.223 -0.011 0.000 2.307 72 L HA 0.578 4.918 4.340 -0.001 0.000 0.282 72 L C 1.084 178.062 176.870 0.180 0.000 1.051 72 L CA -0.965 53.903 54.840 0.046 0.000 0.804 72 L CB 1.240 43.322 42.059 0.038 0.000 1.197 72 L HN 0.013 nan 8.230 nan 0.000 0.431 73 L N 3.658 124.969 121.223 0.147 0.000 2.417 73 L HA 0.345 4.685 4.340 -0.001 0.000 0.268 73 L C -0.537 176.470 176.870 0.229 0.000 1.158 73 L CA -0.201 54.742 54.840 0.171 0.000 0.819 73 L CB 0.561 42.666 42.059 0.076 0.000 1.112 73 L HN 0.515 nan 8.230 nan 0.000 0.458 74 Y N 0.017 120.364 120.300 0.078 0.000 2.689 74 Y HA 0.719 5.269 4.550 -0.001 0.000 0.333 74 Y C -0.348 175.594 175.900 0.070 0.000 1.208 74 Y CA -1.534 56.599 58.100 0.055 0.000 1.055 74 Y CB 1.177 39.666 38.460 0.049 0.000 1.304 74 Y HN 0.454 nan 8.280 nan 0.000 0.455 75 G N 1.171 109.990 108.800 0.031 0.000 2.329 75 G HA2 0.446 4.406 3.960 -0.001 0.000 0.309 75 G HA3 0.446 4.406 3.960 -0.001 0.000 0.309 75 G C -1.086 173.842 174.900 0.048 0.000 1.110 75 G CA -0.531 44.545 45.100 -0.040 0.000 0.923 75 G HN 0.709 nan 8.290 nan 0.000 0.430 76 S N 1.426 117.099 115.700 -0.045 0.000 2.541 76 S HA 0.224 4.694 4.470 -0.001 0.000 0.283 76 S C 1.179 175.872 174.600 0.155 0.000 1.196 76 S CA -0.659 57.613 58.200 0.120 0.000 1.062 76 S CB 1.385 64.610 63.200 0.042 0.000 1.009 76 S HN 0.552 nan 8.310 nan 0.000 0.502 77 Q N 1.746 121.628 119.800 0.138 0.000 2.172 77 Q HA 0.032 4.371 4.340 -0.001 0.000 0.200 77 Q C 0.944 177.021 176.000 0.128 0.000 0.964 77 Q CA 1.024 56.898 55.803 0.119 0.000 0.855 77 Q CB -0.247 28.538 28.738 0.078 0.000 0.918 77 Q HN 0.889 nan 8.270 nan 0.000 0.444 78 T N -1.542 113.031 114.554 0.032 0.000 2.916 78 T HA 0.521 4.871 4.350 -0.001 0.000 0.292 78 T C -2.841 171.588 174.700 -0.452 0.000 1.055 78 T CA -2.242 59.785 62.100 -0.122 0.000 1.009 78 T CB 2.740 71.561 68.868 -0.079 0.000 1.118 78 T HN -0.173 nan 8.240 nan 0.000 0.497 79 P HA 0.301 nan 4.420 nan 0.000 0.276 79 P C -1.189 175.870 177.300 -0.402 0.000 1.235 79 P CA -0.191 62.277 63.100 -1.053 0.000 0.772 79 P CB 0.502 31.418 31.700 -1.306 0.000 0.871 80 N N 1.182 119.738 118.700 -0.239 0.000 3.204 80 N HA 0.143 4.882 4.740 -0.001 0.000 0.285 80 N C 0.849 176.345 175.510 -0.023 0.000 1.536 80 N CA -0.754 52.247 53.050 -0.082 0.000 0.832 80 N CB 0.150 38.612 38.487 -0.041 0.000 1.645 80 N HN 0.180 nan 8.380 nan 0.000 0.586 81 E N -0.057 120.127 120.200 -0.026 0.000 2.265 81 E HA -0.197 4.153 4.350 -0.001 0.000 0.196 81 E C 0.210 176.761 176.600 -0.082 0.000 0.996 81 E CA 1.397 57.766 56.400 -0.053 0.000 0.832 81 E CB -0.538 29.120 29.700 -0.070 0.000 0.756 81 E HN 0.827 nan 8.360 nan 0.000 0.491 82 E N -0.244 119.938 120.200 -0.030 0.000 2.481 82 E HA 0.024 4.374 4.350 -0.001 0.000 0.195 82 E C 1.108 177.633 176.600 -0.125 0.000 1.047 82 E CA 0.514 56.901 56.400 -0.022 0.000 0.867 82 E CB -0.068 29.727 29.700 0.158 0.000 0.858 82 E HN 0.302 nan 8.360 nan 0.000 0.513 83 C N 0.716 119.972 119.300 -0.074 0.000 2.697 83 C HA 0.239 4.698 4.460 -0.001 0.000 0.267 83 C C 0.938 175.957 174.990 0.049 0.000 1.278 83 C CA -0.482 58.567 59.018 0.051 0.000 1.708 83 C CB -0.777 27.034 27.740 0.120 0.000 1.860 83 C HN 0.248 nan 8.230 nan 0.000 0.589 84 L N 1.011 122.094 121.223 -0.233 0.000 2.292 84 L HA 0.509 4.849 4.340 -0.001 0.000 0.284 84 L C -0.730 175.803 176.870 -0.562 0.000 1.065 84 L CA 0.082 54.764 54.840 -0.262 0.000 0.806 84 L CB 0.745 42.669 42.059 -0.225 0.000 1.175 84 L HN 0.125 nan 8.230 nan 0.000 0.431 85 F N 2.675 122.646 119.950 0.036 0.000 2.551 85 F HA 0.463 4.990 4.527 -0.000 0.000 0.316 85 F C -0.231 175.623 175.800 0.090 0.000 1.089 85 F CA -0.693 57.364 58.000 0.094 0.000 0.915 85 F CB 1.705 40.814 39.000 0.182 0.000 1.186 85 F HN 0.141 nan 8.300 nan 0.000 0.456 86 L N 2.443 123.812 121.223 0.244 0.000 2.268 86 L HA 0.318 4.658 4.340 -0.001 0.000 0.289 86 L C 0.069 177.020 176.870 0.134 0.000 1.064 86 L CA -0.250 54.676 54.840 0.143 0.000 0.824 86 L CB 0.773 42.882 42.059 0.083 0.000 1.202 86 L HN 0.651 nan 8.230 nan 0.000 0.433 87 E N 5.293 125.554 120.200 0.102 0.000 2.152 87 E HA 0.283 4.633 4.350 -0.001 0.000 0.285 87 E C -0.770 175.768 176.600 -0.102 0.000 1.043 87 E CA -0.646 55.710 56.400 -0.074 0.000 0.839 87 E CB 0.639 30.407 29.700 0.113 0.000 1.069 87 E HN 0.437 nan 8.360 nan 0.000 0.399 88 R N 3.222 123.638 120.500 -0.141 0.000 2.837 88 R HA 0.387 4.726 4.340 -0.001 0.000 0.271 88 R C -0.706 175.576 176.300 -0.029 0.000 0.993 88 R CA -1.146 54.922 56.100 -0.054 0.000 0.931 88 R CB 1.055 31.387 30.300 0.053 0.000 1.206 88 R HN 0.527 nan 8.270 nan 0.000 0.474 89 L N 1.152 122.376 121.223 0.001 0.000 2.436 89 L HA 0.308 4.648 4.340 -0.001 0.000 0.265 89 L C -0.249 176.687 176.870 0.109 0.000 1.168 89 L CA 0.366 55.229 54.840 0.038 0.000 0.815 89 L CB 0.594 42.667 42.059 0.024 0.000 1.109 89 L HN 0.622 nan 8.230 nan 0.000 0.462 90 E N 1.841 122.134 120.200 0.154 0.000 2.308 90 E HA 0.311 4.660 4.350 -0.001 0.000 0.275 90 E C -0.870 175.873 176.600 0.238 0.000 0.890 90 E CA -0.268 56.257 56.400 0.208 0.000 0.754 90 E CB 1.091 30.932 29.700 0.236 0.000 1.207 90 E HN 0.596 nan 8.360 nan 0.000 0.426 91 E N 2.795 123.112 120.200 0.195 0.000 2.539 91 E HA -0.338 4.012 4.350 -0.001 0.000 0.253 91 E C -0.579 176.115 176.600 0.156 0.000 1.145 91 E CA 0.782 57.296 56.400 0.189 0.000 0.738 91 E CB -1.654 28.219 29.700 0.288 0.000 1.308 91 E HN 0.803 nan 8.360 nan 0.000 0.409 92 N N -2.196 116.576 118.700 0.118 0.000 2.708 92 N HA -0.279 4.460 4.740 -0.001 0.000 0.251 92 N C 0.388 175.965 175.510 0.112 0.000 1.123 92 N CA 1.743 54.844 53.050 0.085 0.000 0.739 92 N CB -0.865 37.653 38.487 0.051 0.000 1.113 92 N HN 0.632 nan 8.380 nan 0.000 0.561 93 H N -2.498 116.543 119.070 -0.048 0.000 2.129 93 H HA 0.269 4.825 4.556 -0.001 0.000 0.165 93 H C -0.401 174.797 175.328 -0.217 0.000 0.928 93 H CA 0.248 56.177 56.048 -0.199 0.000 0.904 93 H CB 0.288 29.810 29.762 -0.401 0.000 0.940 93 H HN 0.177 nan 8.280 nan 0.000 0.394 94 Y N 0.976 121.257 120.300 -0.031 0.000 2.326 94 Y HA 0.376 4.926 4.550 -0.001 0.000 0.324 94 Y C 0.201 176.094 175.900 -0.012 0.000 1.291 94 Y CA -0.660 57.397 58.100 -0.070 0.000 1.348 94 Y CB 0.532 38.994 38.460 0.003 0.000 1.294 94 Y HN 0.162 nan 8.280 nan 0.000 0.525 95 N N 0.079 118.906 118.700 0.211 0.000 2.399 95 N HA 0.439 5.178 4.740 -0.001 0.000 0.295 95 N C -0.909 174.634 175.510 0.055 0.000 1.048 95 N CA -0.621 52.464 53.050 0.059 0.000 0.886 95 N CB 1.576 40.108 38.487 0.075 0.000 1.185 95 N HN 0.647 nan 8.380 nan 0.000 0.487 96 T N -1.521 112.938 114.554 -0.159 0.000 2.907 96 T HA 0.632 4.982 4.350 -0.001 0.000 0.292 96 T C -1.261 173.206 174.700 -0.388 0.000 1.043 96 T CA -0.637 61.463 62.100 -0.000 0.000 1.003 96 T CB 0.904 69.925 68.868 0.254 0.000 1.084 96 T HN 0.276 nan 8.240 nan 0.000 0.483 97 Y N 0.647 121.119 120.300 0.286 0.000 2.327 97 Y HA 0.571 5.120 4.550 -0.001 0.000 0.325 97 Y C -0.151 175.910 175.900 0.268 0.000 0.999 97 Y CA -1.175 57.038 58.100 0.189 0.000 1.195 97 Y CB 1.269 39.675 38.460 -0.091 0.000 1.132 97 Y HN 0.586 nan 8.280 nan 0.000 0.455 98 I N 2.212 122.935 120.570 0.256 0.000 2.359 98 I HA 0.214 4.384 4.170 -0.001 0.000 0.294 98 I C 0.421 176.680 176.117 0.237 0.000 0.987 98 I CA -0.815 60.508 61.300 0.037 0.000 1.225 98 I CB 1.679 39.522 38.000 -0.263 0.000 1.366 98 I HN 0.544 nan 8.210 nan 0.000 0.466 99 S N 5.906 121.750 115.700 0.240 0.000 2.555 99 S HA -0.039 4.431 4.470 -0.001 0.000 0.293 99 S C 1.236 175.773 174.600 -0.105 0.000 1.248 99 S CA -0.044 58.176 58.200 0.033 0.000 1.096 99 S CB 0.284 63.622 63.200 0.229 0.000 0.881 99 S HN 0.756 nan 8.310 nan 0.000 0.498 100 K N 4.517 124.781 120.400 -0.226 0.000 2.026 100 K HA -0.160 4.160 4.320 -0.001 0.000 0.208 100 K C 2.065 178.533 176.600 -0.220 0.000 1.048 100 K CA 1.709 57.889 56.287 -0.179 0.000 0.929 100 K CB -0.220 32.170 32.500 -0.184 0.000 0.713 100 K HN 0.725 nan 8.250 nan 0.000 0.439 101 K N -0.488 119.741 120.400 -0.284 0.000 2.209 101 K HA -0.141 4.179 4.320 -0.001 0.000 0.204 101 K C 0.666 176.862 176.600 -0.672 0.000 1.048 101 K CA 1.288 57.316 56.287 -0.431 0.000 0.940 101 K CB 0.095 32.322 32.500 -0.456 0.000 0.729 101 K HN 0.335 nan 8.250 nan 0.000 0.451 102 H N -1.184 117.716 119.070 -0.283 0.000 2.467 102 H HA 0.262 4.817 4.556 -0.001 0.000 0.275 102 H C 0.896 175.984 175.328 -0.400 0.000 1.131 102 H CA 0.357 56.104 56.048 -0.501 0.000 0.989 102 H CB 0.977 30.226 29.762 -0.855 0.000 1.696 102 H HN 0.247 nan 8.280 nan 0.000 0.574 103 A N 1.539 124.237 122.820 -0.203 0.000 1.933 103 A HA -0.192 4.128 4.320 -0.001 0.000 0.218 103 A C 2.367 179.873 177.584 -0.131 0.000 1.175 103 A CA 1.604 53.552 52.037 -0.148 0.000 0.628 103 A CB -0.039 18.895 19.000 -0.110 0.000 0.814 103 A HN 0.447 nan 8.150 nan 0.000 0.444 104 E N 1.012 121.127 120.200 -0.142 0.000 2.160 104 E HA -0.227 4.123 4.350 -0.001 0.000 0.195 104 E C 1.139 177.692 176.600 -0.079 0.000 0.991 104 E CA 1.711 58.055 56.400 -0.094 0.000 0.810 104 E CB -0.423 29.218 29.700 -0.099 0.000 0.742 104 E HN 0.654 nan 8.360 nan 0.000 0.466 105 K N 0.391 120.692 120.400 -0.164 0.000 2.387 105 K HA 0.097 4.416 4.320 -0.001 0.000 0.198 105 K C -0.234 176.406 176.600 0.068 0.000 1.022 105 K CA 0.065 56.301 56.287 -0.085 0.000 1.128 105 K CB 0.109 32.444 32.500 -0.275 0.000 0.853 105 K HN -0.042 nan 8.250 nan 0.000 0.523 106 N N 0.659 119.344 118.700 -0.025 0.000 2.727 106 N HA -0.160 4.579 4.740 -0.001 0.000 0.251 106 N C -1.637 173.913 175.510 0.066 0.000 1.040 106 N CA 0.760 53.751 53.050 -0.099 0.000 0.712 106 N CB -1.119 37.407 38.487 0.065 0.000 0.912 106 N HN 0.245 nan 8.380 nan 0.000 0.545 107 W N 0.770 121.983 121.300 -0.145 0.000 2.332 107 W HA 0.472 5.132 4.660 -0.001 0.000 0.306 107 W C 0.557 177.054 176.519 -0.038 0.000 1.149 107 W CA -0.510 56.833 57.345 -0.003 0.000 1.271 107 W CB -0.281 29.205 29.460 0.043 0.000 1.243 107 W HN 0.002 nan 8.180 nan 0.000 0.459 108 F N 1.305 121.395 119.950 0.233 0.000 2.450 108 F HA 0.487 5.014 4.527 -0.000 0.000 0.328 108 F C 0.444 176.353 175.800 0.181 0.000 1.068 108 F CA -1.316 56.797 58.000 0.187 0.000 1.007 108 F CB 0.460 39.505 39.000 0.076 0.000 1.251 108 F HN -0.272 nan 8.300 nan 0.000 0.492 109 V N 1.263 121.422 119.914 0.409 0.000 2.555 109 V HA 0.637 4.757 4.120 -0.001 0.000 0.286 109 V C 0.328 176.624 176.094 0.336 0.000 1.044 109 V CA -0.026 62.397 62.300 0.205 0.000 1.026 109 V CB 0.570 32.342 31.823 -0.084 0.000 0.981 109 V HN 0.880 nan 8.190 nan 0.000 0.480 110 G N 4.474 113.418 108.800 0.240 0.000 2.755 110 G HA2 0.618 4.577 3.960 -0.001 0.000 0.297 110 G HA3 0.618 4.577 3.960 -0.001 0.000 0.297 110 G C -1.711 173.238 174.900 0.082 0.000 1.441 110 G CA -0.706 44.508 45.100 0.191 0.000 0.964 110 G HN 0.570 nan 8.290 nan 0.000 0.540 111 L N 1.533 122.751 121.223 -0.008 0.000 2.341 111 L HA 0.488 4.827 4.340 -0.001 0.000 0.278 111 L C 0.491 177.262 176.870 -0.165 0.000 1.005 111 L CA -0.932 53.856 54.840 -0.087 0.000 0.818 111 L CB 2.182 44.191 42.059 -0.084 0.000 1.259 111 L HN 0.423 nan 8.230 nan 0.000 0.418 112 K N 1.586 121.889 120.400 -0.161 0.000 2.132 112 K HA 0.170 4.489 4.320 -0.001 0.000 0.240 112 K C 0.739 177.244 176.600 -0.158 0.000 1.036 112 K CA -0.402 55.794 56.287 -0.152 0.000 0.888 112 K CB 0.846 33.269 32.500 -0.128 0.000 1.071 112 K HN 0.409 nan 8.250 nan 0.000 0.502 113 K N 0.924 121.261 120.400 -0.104 0.000 2.209 113 K HA -0.149 4.171 4.320 -0.001 0.000 0.204 113 K C 1.185 177.799 176.600 0.023 0.000 1.048 113 K CA 1.504 57.770 56.287 -0.035 0.000 0.940 113 K CB -0.154 32.325 32.500 -0.035 0.000 0.729 113 K HN 0.497 nan 8.250 nan 0.000 0.451 114 N N -0.266 118.392 118.700 -0.071 0.000 2.383 114 N HA 0.014 4.754 4.740 -0.001 0.000 0.192 114 N C 0.905 176.254 175.510 -0.269 0.000 1.141 114 N CA 0.824 53.836 53.050 -0.064 0.000 0.851 114 N CB 0.540 38.995 38.487 -0.053 0.000 0.976 114 N HN 0.216 nan 8.380 nan 0.000 0.465 115 G N -0.402 108.005 108.800 -0.654 0.000 2.176 115 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.253 115 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.253 115 G C 0.076 174.726 174.900 -0.416 0.000 0.979 115 G CA 0.470 44.935 45.100 -1.058 0.000 0.641 115 G HN 0.869 nan 8.290 nan 0.000 0.530 116 S N 0.535 116.085 115.700 -0.250 0.000 2.601 116 S HA 0.675 5.144 4.470 -0.001 0.000 0.271 116 S C 0.828 175.359 174.600 -0.116 0.000 1.305 116 S CA -0.388 57.727 58.200 -0.142 0.000 1.022 116 S CB 1.326 64.464 63.200 -0.102 0.000 0.940 116 S HN 1.321 nan 8.310 nan 0.000 0.525 117 I N -0.804 119.722 120.570 -0.072 0.000 2.588 117 I HA 0.377 4.546 4.170 -0.001 0.000 0.283 117 I C 0.180 176.263 176.117 -0.056 0.000 1.119 117 I CA -0.666 60.607 61.300 -0.045 0.000 1.419 117 I CB 0.253 38.243 38.000 -0.017 0.000 1.394 117 I HN 0.585 nan 8.210 nan 0.000 0.562 118 K N 5.183 125.552 120.400 -0.052 0.000 2.174 118 K HA 0.321 4.640 4.320 -0.001 0.000 0.275 118 K C -0.146 176.401 176.600 -0.089 0.000 1.015 118 K CA -0.747 55.493 56.287 -0.078 0.000 0.933 118 K CB 1.079 33.528 32.500 -0.087 0.000 1.025 118 K HN 0.620 nan 8.250 nan 0.000 0.463 119 R N 1.891 122.309 120.500 -0.137 0.000 2.490 119 R HA 0.061 4.401 4.340 -0.001 0.000 0.280 119 R C 1.219 177.315 176.300 -0.340 0.000 1.077 119 R CA 0.437 56.407 56.100 -0.217 0.000 1.065 119 R CB 0.714 30.877 30.300 -0.228 0.000 1.003 119 R HN 0.939 nan 8.270 nan 0.000 0.470 120 G N 4.951 113.434 108.800 -0.529 0.000 2.732 120 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.222 120 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.222 120 G C -1.051 173.267 174.900 -0.969 0.000 1.203 120 G CA 0.747 45.346 45.100 -0.835 0.000 0.780 120 G HN 0.589 nan 8.290 nan 0.000 0.621 121 P HA -0.073 nan 4.420 nan 0.000 0.218 121 P C 1.812 179.027 177.300 -0.141 0.000 1.146 121 P CA 0.977 63.810 63.100 -0.444 0.000 0.813 121 P CB 0.051 31.568 31.700 -0.304 0.000 0.778 122 R N -0.875 119.516 120.500 -0.182 0.000 2.299 122 R HA 0.087 4.427 4.340 -0.001 0.000 0.197 122 R C 1.056 177.275 176.300 -0.136 0.000 0.971 122 R CA 0.670 56.710 56.100 -0.101 0.000 1.030 122 R CB -1.295 28.932 30.300 -0.123 0.000 0.932 122 R HN 0.328 nan 8.270 nan 0.000 0.477 123 T N -0.208 114.286 114.554 -0.099 0.000 2.918 123 T HA 0.438 4.787 4.350 -0.001 0.000 0.283 123 T C 0.099 174.800 174.700 0.002 0.000 1.001 123 T CA -0.590 61.434 62.100 -0.126 0.000 1.041 123 T CB 1.558 70.479 68.868 0.089 0.000 1.028 123 T HN 0.468 nan 8.240 nan 0.000 0.511 124 H N -1.236 117.844 119.070 0.017 0.000 2.969 124 H HA 0.197 4.753 4.556 -0.001 0.000 0.304 124 H C -1.706 173.531 175.328 -0.151 0.000 1.400 124 H CA -1.087 55.013 56.048 0.087 0.000 1.182 124 H CB -0.042 29.803 29.762 0.139 0.000 1.865 124 H HN 0.542 nan 8.280 nan 0.000 0.512 125 Y N 0.608 121.049 120.300 0.235 0.000 2.712 125 Y HA 0.261 4.810 4.550 -0.001 0.000 0.333 125 Y C 1.742 177.698 175.900 0.093 0.000 1.225 125 Y CA 2.684 60.818 58.100 0.058 0.000 1.499 125 Y CB 0.442 39.007 38.460 0.174 0.000 1.288 125 Y HN 1.047 nan 8.280 nan 0.000 0.575 126 G N 1.730 110.633 108.800 0.171 0.000 2.218 126 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.216 126 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.216 126 G C -0.001 174.917 174.900 0.030 0.000 0.994 126 G CA -0.386 44.781 45.100 0.111 0.000 0.637 126 G HN 0.539 nan 8.290 nan 0.000 0.505 127 Q N 0.014 119.776 119.800 -0.063 0.000 2.227 127 Q HA 0.553 4.893 4.340 -0.001 0.000 0.245 127 Q C 0.789 176.648 176.000 -0.234 0.000 0.926 127 Q CA -0.772 54.934 55.803 -0.163 0.000 0.895 127 Q CB 1.018 29.573 28.738 -0.305 0.000 1.230 127 Q HN -0.007 nan 8.270 nan 0.000 0.450 128 K N 0.812 121.073 120.400 -0.232 0.000 2.243 128 K HA 0.009 4.329 4.320 -0.001 0.000 0.201 128 K C 1.719 178.095 176.600 -0.373 0.000 1.051 128 K CA 0.843 56.945 56.287 -0.307 0.000 0.970 128 K CB -0.419 31.932 32.500 -0.248 0.000 0.755 128 K HN 0.683 nan 8.250 nan 0.000 0.465 129 A N 2.089 124.719 122.820 -0.317 0.000 1.986 129 A HA -0.162 4.158 4.320 -0.001 0.000 0.220 129 A C 2.047 179.420 177.584 -0.352 0.000 1.171 129 A CA 1.714 53.561 52.037 -0.316 0.000 0.640 129 A CB -0.779 18.076 19.000 -0.240 0.000 0.811 129 A HN 0.468 nan 8.150 nan 0.000 0.451 130 I N -3.099 117.266 120.570 -0.342 0.000 3.684 130 I HA 0.268 4.438 4.170 -0.001 0.000 0.304 130 I C -0.160 175.840 176.117 -0.196 0.000 1.278 130 I CA -0.100 61.069 61.300 -0.219 0.000 1.272 130 I CB -0.134 37.553 38.000 -0.522 0.000 1.029 130 I HN 0.019 nan 8.210 nan 0.000 0.458 131 L N 2.226 123.171 121.223 -0.463 0.000 2.260 131 L HA 0.438 4.778 4.340 -0.001 0.000 0.289 131 L C -0.923 175.634 176.870 -0.523 0.000 1.057 131 L CA -0.174 54.400 54.840 -0.444 0.000 0.811 131 L CB 0.429 41.990 42.059 -0.830 0.000 1.184 131 L HN 0.025 nan 8.230 nan 0.000 0.429 132 F N 3.583 123.583 119.950 0.083 0.000 2.538 132 F HA 0.589 5.116 4.527 -0.001 0.000 0.325 132 F C -0.303 175.661 175.800 0.274 0.000 1.066 132 F CA -0.841 57.267 58.000 0.180 0.000 0.946 132 F CB 1.841 40.988 39.000 0.245 0.000 1.199 132 F HN 0.137 nan 8.300 nan 0.000 0.473 133 L N 4.481 125.993 121.223 0.482 0.000 2.404 133 L HA 0.486 4.825 4.340 -0.001 0.000 0.272 133 L C -2.493 174.576 176.870 0.331 0.000 0.980 133 L CA -2.386 52.651 54.840 0.328 0.000 0.836 133 L CB 1.902 44.142 42.059 0.302 0.000 1.238 133 L HN 0.223 nan 8.230 nan 0.000 0.408 134 P HA 0.250 nan 4.420 nan 0.000 0.281 134 P C -1.003 176.385 177.300 0.147 0.000 1.286 134 P CA -0.128 63.095 63.100 0.204 0.000 0.772 134 P CB 0.752 32.551 31.700 0.166 0.000 0.862 135 L N 5.872 127.192 121.223 0.163 0.000 2.322 135 L HA 0.568 4.907 4.340 -0.001 0.000 0.269 135 L C -2.265 174.640 176.870 0.059 0.000 1.012 135 L CA -3.036 51.865 54.840 0.103 0.000 0.815 135 L CB 1.594 43.733 42.059 0.132 0.000 1.295 135 L HN 0.107 nan 8.230 nan 0.000 0.438 136 P HA 0.061 nan 4.420 nan 0.000 0.272 136 P C -0.495 176.793 177.300 -0.020 0.000 1.223 136 P CA -0.328 62.774 63.100 0.003 0.000 0.784 136 P CB 0.749 32.447 31.700 -0.004 0.000 0.923 137 V N 0.000 119.895 119.914 -0.032 0.000 2.409 137 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 137 V CA 0.000 62.263 62.300 -0.062 0.000 1.235 137 V CB 0.000 31.788 31.823 -0.059 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556