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 1yto_1_A DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNXG HFLRILPDGT 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 0.000 175.818 175.800 0.030 0.000 0.967 1 F CA 0.000 58.020 58.000 0.032 0.000 1.383 1 F CB 0.000 39.014 39.000 0.023 0.000 1.145 2 N N 3.312 122.006 118.700 -0.010 0.000 2.430 2 N HA 0.476 5.216 4.740 0.000 0.000 0.265 2 N C -0.622 174.797 175.510 -0.151 0.000 1.100 2 N CA 0.197 53.211 53.050 -0.061 0.000 0.961 2 N CB 1.520 39.999 38.487 -0.013 0.000 1.075 2 N HN 0.309 nan 8.380 nan 0.000 0.478 3 L N 3.573 124.675 121.223 -0.201 0.000 2.330 3 L HA 0.605 4.945 4.340 0.000 0.000 0.271 3 L C -1.843 174.962 176.870 -0.108 0.000 1.013 3 L CA -1.717 53.001 54.840 -0.204 0.000 0.816 3 L CB 1.753 43.631 42.059 -0.302 0.000 1.287 3 L HN 0.295 nan 8.230 nan 0.000 0.435 4 P HA 0.317 nan 4.420 nan 0.000 0.284 4 P C -2.215 175.051 177.300 -0.057 0.000 1.292 4 P CA -1.278 61.798 63.100 -0.040 0.000 0.800 4 P CB 0.274 31.970 31.700 -0.007 0.000 1.188 5 P HA -0.107 nan 4.420 nan 0.000 0.216 5 P C 0.878 178.080 177.300 -0.163 0.000 1.150 5 P CA 1.530 64.581 63.100 -0.082 0.000 0.837 5 P CB -0.691 30.974 31.700 -0.059 0.000 0.786 6 G N 1.462 110.156 108.800 -0.176 0.000 2.370 6 G HA2 -0.206 3.754 3.960 0.000 0.000 0.293 6 G HA3 -0.206 3.754 3.960 0.000 0.000 0.293 6 G C -0.361 174.029 174.900 -0.850 0.000 0.992 6 G CA -0.363 44.475 45.100 -0.437 0.000 1.247 6 G HN 0.363 nan 8.290 nan 0.000 0.505 7 N N 0.223 118.648 118.700 -0.457 0.000 2.437 7 N HA 0.377 5.117 4.740 0.000 0.000 0.243 7 N C 0.324 175.694 175.510 -0.233 0.000 1.041 7 N CA -0.300 52.554 53.050 -0.328 0.000 0.940 7 N CB 0.711 39.126 38.487 -0.120 0.000 1.133 7 N HN 0.363 nan 8.380 nan 0.000 0.506 8 Y N 0.727 121.060 120.300 0.055 0.000 2.458 8 Y HA 0.242 4.793 4.550 0.000 0.000 0.256 8 Y C 1.861 177.790 175.900 0.048 0.000 1.159 8 Y CA -0.362 57.774 58.100 0.060 0.000 1.261 8 Y CB 0.181 38.685 38.460 0.073 0.000 1.119 8 Y HN 0.303 nan 8.280 nan 0.000 0.524 9 K N 1.207 121.687 120.400 0.134 0.000 2.009 9 K HA -0.118 4.203 4.320 0.000 0.000 0.210 9 K C 0.429 177.078 176.600 0.081 0.000 1.049 9 K CA 1.347 57.690 56.287 0.094 0.000 0.929 9 K CB -0.048 32.483 32.500 0.051 0.000 0.714 9 K HN 0.255 nan 8.250 nan 0.000 0.440 10 K N 1.191 121.633 120.400 0.069 0.000 2.098 10 K HA 0.244 4.564 4.320 0.000 0.000 0.258 10 K C -2.417 174.223 176.600 0.067 0.000 0.973 10 K CA -2.004 54.316 56.287 0.054 0.000 0.898 10 K CB 1.099 33.621 32.500 0.036 0.000 1.057 10 K HN -0.007 nan 8.250 nan 0.000 0.447 11 P HA 0.063 nan 4.420 nan 0.000 0.274 11 P C -0.979 176.349 177.300 0.047 0.000 1.246 11 P CA -0.084 63.041 63.100 0.042 0.000 0.795 11 P CB 0.826 32.534 31.700 0.014 0.000 1.006 12 K N 0.623 121.055 120.400 0.054 0.000 2.428 12 K HA 0.475 4.795 4.320 0.000 0.000 0.279 12 K C -1.580 175.065 176.600 0.074 0.000 1.041 12 K CA -0.829 55.498 56.287 0.067 0.000 0.887 12 K CB 0.528 33.088 32.500 0.099 0.000 1.535 12 K HN 0.356 nan 8.250 nan 0.000 0.417 13 L N 0.792 122.087 121.223 0.120 0.000 2.330 13 L HA 0.579 4.919 4.340 0.000 0.000 0.271 13 L C -0.266 176.777 176.870 0.289 0.000 1.013 13 L CA -1.256 53.699 54.840 0.192 0.000 0.816 13 L CB 1.444 43.626 42.059 0.204 0.000 1.287 13 L HN 0.377 nan 8.230 nan 0.000 0.435 14 L N 2.380 123.801 121.223 0.330 0.000 2.318 14 L HA 0.363 4.703 4.340 0.000 0.000 0.277 14 L C -1.222 175.967 176.870 0.533 0.000 1.008 14 L CA -0.512 54.543 54.840 0.357 0.000 0.846 14 L CB 1.241 43.332 42.059 0.054 0.000 1.220 14 L HN 0.459 nan 8.230 nan 0.000 0.423 15 Y N 3.868 124.365 120.300 0.329 0.000 2.367 15 Y HA 0.279 4.830 4.550 0.000 0.000 0.342 15 Y C 0.155 176.036 175.900 -0.032 0.000 0.979 15 Y CA -0.582 57.493 58.100 -0.042 0.000 1.161 15 Y CB 1.064 39.385 38.460 -0.232 0.000 1.155 15 Y HN 0.625 nan 8.280 nan 0.000 0.503 16 C N 4.623 123.512 119.300 -0.685 0.000 2.601 16 C HA 0.174 4.634 4.460 0.000 0.000 0.409 16 C C 1.697 176.087 174.990 -1.000 0.000 1.293 16 C CA 0.115 58.541 59.018 -0.987 0.000 2.101 16 C CB 0.030 27.285 27.740 -0.808 0.000 2.639 16 C HN 1.071 nan 8.230 nan 0.000 0.592 17 S N 3.379 118.639 115.700 -0.732 0.000 2.500 17 S HA -0.076 4.394 4.470 0.000 0.000 0.239 17 S C 0.861 175.213 174.600 -0.413 0.000 0.989 17 S CA 0.818 58.719 58.200 -0.498 0.000 0.951 17 S CB -0.487 62.427 63.200 -0.477 0.000 0.759 17 S HN 0.810 nan 8.310 nan 0.000 0.523 21 H N -0.702 118.081 119.070 -0.478 0.000 2.747 21 H HA 0.673 5.229 4.556 0.000 0.000 0.371 21 H C -1.088 174.060 175.328 -0.300 0.000 1.161 21 H CA -0.730 55.176 56.048 -0.238 0.000 1.167 21 H CB 1.516 31.228 29.762 -0.083 0.000 1.732 21 H HN 0.032 nan 8.280 nan 0.000 0.544 22 F N 1.389 121.502 119.950 0.272 0.000 2.394 22 F HA 0.175 4.702 4.527 0.000 0.000 0.340 22 F C 0.217 176.138 175.800 0.203 0.000 1.105 22 F CA -0.812 57.347 58.000 0.266 0.000 1.124 22 F CB 0.665 39.804 39.000 0.231 0.000 1.145 22 F HN 0.284 nan 8.300 nan 0.000 0.505 23 L N 4.686 126.107 121.223 0.331 0.000 2.455 23 L HA 0.234 4.574 4.340 0.000 0.000 0.272 23 L C -0.084 176.871 176.870 0.141 0.000 1.174 23 L CA 0.368 55.311 54.840 0.171 0.000 0.869 23 L CB 0.110 42.166 42.059 -0.005 0.000 1.130 23 L HN 0.683 nan 8.230 nan 0.000 0.474 24 R N 5.445 126.007 120.500 0.102 0.000 2.561 24 R HA 0.613 4.953 4.340 0.000 0.000 0.297 24 R C -1.463 174.859 176.300 0.037 0.000 0.969 24 R CA -0.646 55.510 56.100 0.093 0.000 0.879 24 R CB 1.079 31.454 30.300 0.125 0.000 1.178 24 R HN 0.754 nan 8.270 nan 0.000 0.445 25 I N 6.410 127.000 120.570 0.033 0.000 2.354 25 I HA 0.255 4.425 4.170 0.000 0.000 0.286 25 I C -0.210 175.881 176.117 -0.042 0.000 1.007 25 I CA -0.680 60.617 61.300 -0.006 0.000 1.167 25 I CB 1.459 39.449 38.000 -0.016 0.000 1.320 25 I HN 0.441 nan 8.210 nan 0.000 0.458 26 L N 7.637 128.797 121.223 -0.104 0.000 2.439 26 L HA 0.298 4.638 4.340 0.000 0.000 0.261 26 L C -1.359 175.401 176.870 -0.184 0.000 1.153 26 L CA -1.454 53.232 54.840 -0.257 0.000 0.808 26 L CB 0.583 42.525 42.059 -0.194 0.000 1.126 26 L HN 0.297 nan 8.230 nan 0.000 0.460 27 P HA -0.200 nan 4.420 nan 0.000 0.216 27 P C 0.560 177.836 177.300 -0.041 0.000 1.153 27 P CA 1.282 64.326 63.100 -0.092 0.000 0.858 27 P CB -0.016 31.639 31.700 -0.075 0.000 0.789 28 D N -2.030 118.342 120.400 -0.046 0.000 2.378 28 D HA 0.055 4.695 4.640 0.000 0.000 0.227 28 D C 1.346 177.655 176.300 0.015 0.000 1.012 28 D CA 0.856 54.849 54.000 -0.011 0.000 0.905 28 D CB -1.142 39.648 40.800 -0.015 0.000 0.895 28 D HN 0.267 nan 8.370 nan 0.000 0.532 29 G N -1.079 107.731 108.800 0.016 0.000 2.157 29 G HA2 -0.254 3.707 3.960 0.000 0.000 0.239 29 G HA3 -0.254 3.707 3.960 0.000 0.000 0.239 29 G C 0.341 175.285 174.900 0.073 0.000 0.982 29 G CA 0.245 45.384 45.100 0.065 0.000 0.650 29 G HN 0.460 nan 8.290 nan 0.000 0.527 30 T N 0.495 115.065 114.554 0.026 0.000 2.910 30 T HA 0.557 4.907 4.350 0.000 0.000 0.293 30 T C 0.265 174.973 174.700 0.012 0.000 1.015 30 T CA -0.021 62.094 62.100 0.025 0.000 1.094 30 T CB 2.357 71.223 68.868 -0.003 0.000 0.968 30 T HN 0.483 nan 8.240 nan 0.000 0.521 31 V N 4.173 124.101 119.914 0.023 0.000 2.604 31 V HA 0.674 4.795 4.120 0.000 0.000 0.305 31 V C -0.438 175.657 176.094 0.003 0.000 1.043 31 V CA -0.696 61.609 62.300 0.009 0.000 0.888 31 V CB 1.945 33.774 31.823 0.010 0.000 0.995 31 V HN 1.120 nan 8.190 nan 0.000 0.429 32 D N 2.558 122.960 120.400 0.004 0.000 3.182 32 D HA 0.480 5.121 4.640 0.000 0.000 0.352 32 D C -0.405 175.909 176.300 0.022 0.000 1.421 32 D CA -0.101 53.896 54.000 -0.005 0.000 0.912 32 D CB 1.452 42.246 40.800 -0.010 0.000 1.461 32 D HN 0.778 nan 8.370 nan 0.000 0.548 33 G N -1.521 107.278 108.800 -0.000 0.000 2.519 33 G HA2 0.570 4.530 3.960 0.000 0.000 0.307 33 G HA3 0.570 4.530 3.960 0.000 0.000 0.307 33 G C -1.299 173.753 174.900 0.253 0.000 1.266 33 G CA -0.397 44.757 45.100 0.091 0.000 0.970 33 G HN 0.557 nan 8.290 nan 0.000 0.481 34 T N -0.746 114.050 114.554 0.403 0.000 2.900 34 T HA 0.432 4.782 4.350 0.000 0.000 0.303 34 T C 0.697 175.612 174.700 0.358 0.000 1.142 34 T CA -0.668 61.668 62.100 0.393 0.000 1.007 34 T CB 1.711 70.732 68.868 0.256 0.000 1.156 34 T HN 0.400 nan 8.240 nan 0.000 0.490 35 R N 0.929 121.540 120.500 0.186 0.000 2.280 35 R HA 0.133 4.473 4.340 0.000 0.000 0.195 35 R C -0.228 176.234 176.300 0.269 0.000 0.935 35 R CA 0.007 56.193 56.100 0.143 0.000 1.033 35 R CB 0.115 30.392 30.300 -0.038 0.000 0.964 35 R HN 0.541 nan 8.270 nan 0.000 0.489 36 D N 1.249 121.769 120.400 0.199 0.000 2.374 36 D HA -0.003 4.637 4.640 0.000 0.000 0.240 36 D C 0.919 177.217 176.300 -0.003 0.000 1.229 36 D CA 0.014 54.073 54.000 0.098 0.000 0.895 36 D CB 0.666 41.505 40.800 0.065 0.000 1.046 36 D HN -0.106 nan 8.370 nan 0.000 0.498 37 R N 2.239 122.673 120.500 -0.110 0.000 2.293 37 R HA -0.107 4.233 4.340 0.000 0.000 0.219 37 R C 1.246 177.377 176.300 -0.281 0.000 1.091 37 R CA 1.239 57.082 56.100 -0.428 0.000 1.004 37 R CB 0.104 30.191 30.300 -0.355 0.000 0.865 37 R HN 0.494 nan 8.270 nan 0.000 0.469 38 S N -0.865 114.750 115.700 -0.143 0.000 2.548 38 S HA -0.024 4.446 4.470 0.000 0.000 0.215 38 S C 0.477 175.022 174.600 -0.091 0.000 0.976 38 S CA -0.399 57.737 58.200 -0.107 0.000 0.908 38 S CB 0.096 63.257 63.200 -0.065 0.000 0.781 38 S HN 0.191 nan 8.310 nan 0.000 0.519 39 D N 2.845 123.202 120.400 -0.071 0.000 2.533 39 D HA -0.076 4.565 4.640 0.000 0.000 0.236 39 D C 1.147 177.393 176.300 -0.091 0.000 1.137 39 D CA 0.312 54.294 54.000 -0.031 0.000 0.867 39 D CB 0.821 41.647 40.800 0.044 0.000 1.170 39 D HN 0.681 nan 8.370 nan 0.000 0.474 40 Q N 2.514 122.211 119.800 -0.172 0.000 2.482 40 Q HA -0.084 4.256 4.340 0.000 0.000 0.209 40 Q C 0.248 176.008 176.000 -0.401 0.000 0.961 40 Q CA 1.009 56.633 55.803 -0.298 0.000 0.945 40 Q CB -0.084 28.433 28.738 -0.369 0.000 1.012 40 Q HN 0.565 nan 8.270 nan 0.000 0.515 41 H N 0.474 119.534 119.070 -0.017 0.000 2.542 41 H HA 0.247 4.803 4.556 0.000 0.000 0.283 41 H C 1.140 176.466 175.328 -0.004 0.000 1.059 41 H CA -0.057 55.984 56.048 -0.011 0.000 1.162 41 H CB 0.482 30.244 29.762 -0.000 0.000 1.539 41 H HN 0.468 nan 8.280 nan 0.000 0.543 42 I N -2.345 118.258 120.570 0.056 0.000 4.018 42 I HA 0.228 4.398 4.170 0.000 0.000 0.337 42 I C -0.360 175.767 176.117 0.016 0.000 1.327 42 I CA -0.336 60.999 61.300 0.059 0.000 1.100 42 I CB 0.399 38.435 38.000 0.060 0.000 1.025 42 I HN -0.127 nan 8.210 nan 0.000 0.396 43 Q N 2.863 122.651 119.800 -0.020 0.000 2.307 43 Q HA 0.598 4.938 4.340 0.000 0.000 0.259 43 Q C -0.903 175.085 176.000 -0.019 0.000 0.998 43 Q CA 0.509 56.295 55.803 -0.028 0.000 0.923 43 Q CB 1.462 30.170 28.738 -0.051 0.000 1.196 43 Q HN 0.455 nan 8.270 nan 0.000 0.416 44 L N 1.734 122.952 121.223 -0.010 0.000 2.333 44 L HA 0.581 4.921 4.340 0.000 0.000 0.269 44 L C -0.372 176.493 176.870 -0.009 0.000 1.010 44 L CA -1.274 53.551 54.840 -0.025 0.000 0.818 44 L CB 1.861 43.892 42.059 -0.045 0.000 1.306 44 L HN 0.377 nan 8.230 nan 0.000 0.430 45 Q N 2.230 122.016 119.800 -0.022 0.000 2.339 45 Q HA 0.518 4.858 4.340 0.000 0.000 0.268 45 Q C -1.556 174.451 176.000 0.012 0.000 1.027 45 Q CA -0.378 55.429 55.803 0.006 0.000 0.759 45 Q CB 1.518 30.249 28.738 -0.012 0.000 1.244 45 Q HN 0.412 nan 8.270 nan 0.000 0.464 46 L N 2.475 123.724 121.223 0.043 0.000 2.334 46 L HA 0.695 5.036 4.340 0.000 0.000 0.277 46 L C -0.234 176.565 176.870 -0.118 0.000 1.075 46 L CA 0.247 55.068 54.840 -0.031 0.000 0.804 46 L CB 1.668 43.739 42.059 0.021 0.000 1.174 46 L HN 0.825 nan 8.230 nan 0.000 0.438 47 S N 1.502 117.092 115.700 -0.183 0.000 2.549 47 S HA 0.929 5.399 4.470 0.000 0.000 0.280 47 S C -0.749 173.712 174.600 -0.232 0.000 1.109 47 S CA -0.764 57.357 58.200 -0.131 0.000 0.905 47 S CB 1.749 65.015 63.200 0.110 0.000 1.081 47 S HN 0.773 nan 8.310 nan 0.000 0.477 48 A N 1.265 123.966 122.820 -0.199 0.000 2.306 48 A HA 0.774 5.094 4.320 0.000 0.000 0.314 48 A C 0.468 178.071 177.584 0.031 0.000 1.164 48 A CA -0.399 51.569 52.037 -0.115 0.000 0.822 48 A CB 0.999 20.032 19.000 0.056 0.000 1.130 48 A HN 0.957 nan 8.150 nan 0.000 0.496 49 E N 1.092 121.277 120.200 -0.025 0.000 3.522 49 E HA 0.344 4.695 4.350 0.000 0.000 0.375 49 E C 0.572 177.196 176.600 0.039 0.000 0.507 49 E CA 0.420 56.836 56.400 0.026 0.000 1.936 49 E CB 0.006 29.651 29.700 -0.091 0.000 2.246 49 E HN 0.578 nan 8.360 nan 0.000 0.492 50 S N -0.173 115.541 115.700 0.024 0.000 2.608 50 S HA 0.229 4.699 4.470 0.000 0.000 0.261 50 S C -0.418 174.242 174.600 0.098 0.000 1.314 50 S CA -0.577 57.658 58.200 0.058 0.000 0.992 50 S CB 0.857 64.085 63.200 0.046 0.000 0.935 50 S HN 0.296 nan 8.310 nan 0.000 0.564 51 V N 1.798 121.800 119.914 0.146 0.000 2.617 51 V HA 0.328 4.448 4.120 0.000 0.000 0.304 51 V C 1.534 177.768 176.094 0.234 0.000 1.040 51 V CA 1.342 63.764 62.300 0.202 0.000 1.149 51 V CB -0.312 31.670 31.823 0.265 0.000 0.914 51 V HN 1.254 nan 8.190 nan 0.000 0.487 52 G N 3.654 112.538 108.800 0.139 0.000 2.199 52 G HA2 -0.215 3.745 3.960 0.000 0.000 0.254 52 G HA3 -0.215 3.745 3.960 0.000 0.000 0.254 52 G C 0.003 174.953 174.900 0.083 0.000 0.982 52 G CA 0.272 45.405 45.100 0.055 0.000 0.632 52 G HN 0.709 nan 8.290 nan 0.000 0.529 53 E N -0.172 120.069 120.200 0.068 0.000 2.191 53 E HA 0.635 4.985 4.350 0.000 0.000 0.274 53 E C 0.122 176.671 176.600 -0.085 0.000 0.948 53 E CA -0.403 55.990 56.400 -0.011 0.000 0.802 53 E CB 2.728 32.385 29.700 -0.072 0.000 1.137 53 E HN 0.867 nan 8.360 nan 0.000 0.397 54 V N -0.471 119.380 119.914 -0.106 0.000 3.114 54 V HA 0.555 4.675 4.120 0.000 0.000 0.308 54 V C -1.564 174.403 176.094 -0.212 0.000 1.168 54 V CA -0.924 61.267 62.300 -0.182 0.000 1.015 54 V CB 1.178 32.950 31.823 -0.083 0.000 1.050 54 V HN 0.562 nan 8.190 nan 0.000 0.433 55 Y N 1.583 121.900 120.300 0.029 0.000 2.446 55 Y HA 0.781 5.331 4.550 0.000 0.000 0.338 55 Y C 0.110 176.054 175.900 0.073 0.000 1.055 55 Y CA -1.091 57.084 58.100 0.126 0.000 1.101 55 Y CB 2.040 40.594 38.460 0.157 0.000 1.221 55 Y HN 0.589 nan 8.280 nan 0.000 0.460 56 I N 3.678 124.396 120.570 0.246 0.000 2.411 56 I HA 0.341 4.511 4.170 0.000 0.000 0.284 56 I C -0.595 175.544 176.117 0.037 0.000 1.012 56 I CA -0.692 60.619 61.300 0.018 0.000 1.119 56 I CB 1.318 39.194 38.000 -0.208 0.000 1.261 56 I HN 0.420 nan 8.210 nan 0.000 0.448 57 K N 4.320 124.695 120.400 -0.043 0.000 2.316 57 K HA 0.428 4.748 4.320 0.000 0.000 0.251 57 K C -0.395 176.115 176.600 -0.149 0.000 0.934 57 K CA -0.471 55.703 56.287 -0.190 0.000 0.802 57 K CB 2.134 34.394 32.500 -0.399 0.000 1.171 57 K HN 0.502 nan 8.250 nan 0.000 0.426 58 S N 1.827 117.435 115.700 -0.153 0.000 2.488 58 S HA -0.005 4.466 4.470 0.000 0.000 0.278 58 S C 1.253 175.797 174.600 -0.093 0.000 1.259 58 S CA -0.015 58.135 58.200 -0.085 0.000 1.061 58 S CB 0.472 63.645 63.200 -0.044 0.000 0.910 58 S HN 0.716 nan 8.310 nan 0.000 0.491 59 T N 2.279 116.793 114.554 -0.066 0.000 2.915 59 T HA -0.073 4.277 4.350 0.000 0.000 0.269 59 T C 1.442 176.108 174.700 -0.057 0.000 1.071 59 T CA 1.198 63.260 62.100 -0.064 0.000 1.132 59 T CB -0.300 68.539 68.868 -0.048 0.000 0.878 59 T HN 0.631 nan 8.240 nan 0.000 0.479 60 E N 1.934 122.106 120.200 -0.046 0.000 2.033 60 E HA -0.059 4.291 4.350 0.000 0.000 0.189 60 E C 2.350 178.948 176.600 -0.003 0.000 0.979 60 E CA 1.858 58.235 56.400 -0.039 0.000 0.802 60 E CB -0.470 29.185 29.700 -0.076 0.000 0.763 60 E HN 0.731 nan 8.360 nan 0.000 0.449 61 T N -4.002 110.563 114.554 0.020 0.000 3.022 61 T HA 0.295 4.646 4.350 0.000 0.000 0.250 61 T C 1.518 176.193 174.700 -0.042 0.000 1.060 61 T CA 0.578 62.686 62.100 0.014 0.000 1.013 61 T CB 0.314 69.207 68.868 0.042 0.000 0.982 61 T HN 0.319 nan 8.240 nan 0.000 0.508 62 G N 1.457 110.201 108.800 -0.094 0.000 2.168 62 G HA2 -0.274 3.686 3.960 0.000 0.000 0.263 62 G HA3 -0.274 3.686 3.960 0.000 0.000 0.263 62 G C -0.113 174.626 174.900 -0.268 0.000 0.977 62 G CA 0.322 45.315 45.100 -0.178 0.000 0.659 62 G HN 0.704 nan 8.290 nan 0.000 0.533 63 Q N -0.761 118.935 119.800 -0.175 0.000 2.299 63 Q HA 0.553 4.893 4.340 0.000 0.000 0.246 63 Q C -0.459 175.406 176.000 -0.226 0.000 0.935 63 Q CA -0.333 55.388 55.803 -0.136 0.000 0.887 63 Q CB 0.752 29.470 28.738 -0.033 0.000 1.223 63 Q HN 0.441 nan 8.270 nan 0.000 0.439 64 Y N 0.767 121.046 120.300 -0.034 0.000 2.334 64 Y HA 0.246 4.796 4.550 0.000 0.000 0.328 64 Y C 0.021 175.886 175.900 -0.059 0.000 1.130 64 Y CA -0.902 57.183 58.100 -0.024 0.000 1.163 64 Y CB 0.771 39.226 38.460 -0.008 0.000 1.207 64 Y HN 0.501 nan 8.280 nan 0.000 0.471 65 L N 3.109 124.409 121.223 0.128 0.000 2.426 65 L HA 0.639 4.979 4.340 0.000 0.000 0.271 65 L C -0.245 176.720 176.870 0.159 0.000 1.169 65 L CA 0.225 55.086 54.840 0.035 0.000 0.836 65 L CB 0.060 42.069 42.059 -0.083 0.000 1.112 65 L HN 0.756 nan 8.230 nan 0.000 0.465 66 A N 5.755 128.558 122.820 -0.028 0.000 2.599 66 A HA 0.730 5.050 4.320 0.000 0.000 0.290 66 A C -1.357 176.282 177.584 0.091 0.000 1.101 66 A CA -0.648 51.360 52.037 -0.049 0.000 0.674 66 A CB 1.327 19.999 19.000 -0.548 0.000 1.277 66 A HN 0.766 nan 8.150 nan 0.000 0.419 67 M N 2.109 121.877 119.600 0.280 0.000 2.267 67 M HA 0.413 4.893 4.480 0.000 0.000 0.289 67 M C -1.341 175.236 176.300 0.462 0.000 1.043 67 M CA -0.571 54.971 55.300 0.404 0.000 0.928 67 M CB 1.488 34.336 32.600 0.413 0.000 1.613 67 M HN 0.990 nan 8.290 nan 0.000 0.450 68 D N 1.870 122.531 120.400 0.436 0.000 2.433 68 D HA 0.091 4.731 4.640 0.000 0.000 0.255 68 D C 0.821 177.269 176.300 0.246 0.000 1.226 68 D CA -0.215 53.958 54.000 0.288 0.000 1.015 68 D CB 0.434 41.265 40.800 0.053 0.000 1.091 68 D HN 0.591 nan 8.370 nan 0.000 0.527 69 T N -1.525 113.161 114.554 0.220 0.000 2.869 69 T HA -0.163 4.187 4.350 0.000 0.000 0.270 69 T C 0.628 175.450 174.700 0.203 0.000 1.082 69 T CA 1.425 63.663 62.100 0.231 0.000 1.123 69 T CB -0.475 68.498 68.868 0.176 0.000 0.856 69 T HN 0.358 nan 8.240 nan 0.000 0.499 70 D N -0.289 120.171 120.400 0.100 0.000 2.340 70 D HA 0.243 4.883 4.640 0.000 0.000 0.217 70 D C 1.435 177.598 176.300 -0.229 0.000 1.081 70 D CA 0.715 54.718 54.000 0.005 0.000 0.842 70 D CB 0.101 40.886 40.800 -0.025 0.000 0.934 70 D HN 0.556 nan 8.370 nan 0.000 0.511 71 G N 1.163 109.821 108.800 -0.237 0.000 2.136 71 G HA2 -0.270 3.690 3.960 0.000 0.000 0.242 71 G HA3 -0.270 3.690 3.960 0.000 0.000 0.242 71 G C 0.160 174.931 174.900 -0.214 0.000 0.989 71 G CA -0.163 44.613 45.100 -0.541 0.000 0.682 71 G HN 0.311 nan 8.290 nan 0.000 0.522 72 L N 0.453 121.650 121.223 -0.042 0.000 2.307 72 L HA 0.593 4.933 4.340 0.000 0.000 0.282 72 L C 0.978 177.960 176.870 0.186 0.000 1.051 72 L CA -1.037 53.821 54.840 0.030 0.000 0.804 72 L CB 1.361 43.428 42.059 0.013 0.000 1.197 72 L HN 0.014 nan 8.230 nan 0.000 0.431 73 L N 3.993 125.310 121.223 0.156 0.000 2.349 73 L HA 0.371 4.711 4.340 0.000 0.000 0.275 73 L C -0.544 176.478 176.870 0.253 0.000 1.115 73 L CA -0.283 54.671 54.840 0.189 0.000 0.820 73 L CB 0.440 42.547 42.059 0.080 0.000 1.135 73 L HN 0.518 nan 8.230 nan 0.000 0.445 74 Y N 0.550 120.895 120.300 0.075 0.000 2.705 74 Y HA 0.775 5.326 4.550 0.000 0.000 0.332 74 Y C -0.298 175.648 175.900 0.076 0.000 1.221 74 Y CA -1.569 56.566 58.100 0.057 0.000 1.059 74 Y CB 1.148 39.640 38.460 0.053 0.000 1.298 74 Y HN 0.444 nan 8.280 nan 0.000 0.459 75 G N 0.777 109.612 108.800 0.058 0.000 2.335 75 G HA2 0.470 4.430 3.960 0.000 0.000 0.316 75 G HA3 0.470 4.430 3.960 0.000 0.000 0.316 75 G C -1.268 173.659 174.900 0.045 0.000 1.129 75 G CA -0.581 44.503 45.100 -0.026 0.000 0.899 75 G HN 0.705 nan 8.290 nan 0.000 0.448 76 S N 0.970 116.660 115.700 -0.015 0.000 2.501 76 S HA 0.298 4.768 4.470 0.000 0.000 0.301 76 S C 0.939 175.655 174.600 0.195 0.000 1.096 76 S CA -0.698 57.578 58.200 0.127 0.000 1.063 76 S CB 1.619 64.858 63.200 0.064 0.000 1.042 76 S HN 0.511 nan 8.310 nan 0.000 0.494 77 Q N 1.664 121.569 119.800 0.175 0.000 2.172 77 Q HA 0.046 4.387 4.340 0.000 0.000 0.200 77 Q C 0.747 176.889 176.000 0.238 0.000 0.964 77 Q CA 0.953 56.855 55.803 0.164 0.000 0.855 77 Q CB -0.384 28.416 28.738 0.104 0.000 0.918 77 Q HN 0.863 nan 8.270 nan 0.000 0.444 78 T N -0.510 114.139 114.554 0.159 0.000 2.888 78 T HA 0.406 4.756 4.350 0.000 0.000 0.284 78 T C -2.579 171.979 174.700 -0.238 0.000 1.017 78 T CA -2.164 59.946 62.100 0.016 0.000 1.022 78 T CB 2.378 71.240 68.868 -0.011 0.000 1.013 78 T HN -0.099 nan 8.240 nan 0.000 0.465 79 P HA 0.150 nan 4.420 nan 0.000 0.220 79 P C -0.471 176.614 177.300 -0.359 0.000 1.806 79 P CA -0.431 62.105 63.100 -0.940 0.000 0.976 79 P CB -0.672 30.084 31.700 -1.574 0.000 1.952 80 N N 0.155 118.752 118.700 -0.171 0.000 2.285 80 N HA -0.085 4.656 4.740 0.000 0.000 0.262 80 N C 1.316 176.811 175.510 -0.025 0.000 1.299 80 N CA -0.454 52.558 53.050 -0.063 0.000 0.930 80 N CB -0.039 38.443 38.487 -0.008 0.000 1.157 80 N HN 0.202 nan 8.380 nan 0.000 0.532 81 E N -0.992 119.192 120.200 -0.027 0.000 2.267 81 E HA -0.264 4.086 4.350 0.000 0.000 0.197 81 E C 0.510 177.053 176.600 -0.096 0.000 0.998 81 E CA 1.243 57.609 56.400 -0.057 0.000 0.830 81 E CB -0.362 29.298 29.700 -0.067 0.000 0.751 81 E HN 0.736 nan 8.360 nan 0.000 0.491 82 E N -0.296 119.879 120.200 -0.042 0.000 2.481 82 E HA -0.005 4.345 4.350 0.000 0.000 0.195 82 E C 1.327 177.835 176.600 -0.153 0.000 1.047 82 E CA 0.390 56.768 56.400 -0.036 0.000 0.867 82 E CB 0.184 29.973 29.700 0.149 0.000 0.858 82 E HN 0.373 nan 8.360 nan 0.000 0.513 83 C N 0.678 119.908 119.300 -0.118 0.000 2.696 83 C HA 0.225 4.685 4.460 0.000 0.000 0.264 83 C C 1.065 175.951 174.990 -0.175 0.000 1.288 83 C CA -0.534 58.465 59.018 -0.032 0.000 1.717 83 C CB -0.507 27.298 27.740 0.108 0.000 1.893 83 C HN 0.310 nan 8.230 nan 0.000 0.577 84 L N 1.670 122.659 121.223 -0.391 0.000 2.319 84 L HA 0.398 4.738 4.340 0.000 0.000 0.280 84 L C -0.876 175.584 176.870 -0.684 0.000 1.099 84 L CA 0.283 54.822 54.840 -0.502 0.000 0.828 84 L CB 0.564 42.389 42.059 -0.391 0.000 1.150 84 L HN 0.178 nan 8.230 nan 0.000 0.442 85 F N 3.558 123.441 119.950 -0.113 0.000 2.563 85 F HA 0.444 4.971 4.527 0.000 0.000 0.316 85 F C -0.167 175.643 175.800 0.017 0.000 1.076 85 F CA -0.665 57.339 58.000 0.006 0.000 0.921 85 F CB 1.672 40.734 39.000 0.105 0.000 1.209 85 F HN 0.148 nan 8.300 nan 0.000 0.462 86 L N 2.416 123.763 121.223 0.207 0.000 2.261 86 L HA 0.342 4.682 4.340 0.000 0.000 0.289 86 L C 0.024 176.956 176.870 0.103 0.000 1.059 86 L CA -0.302 54.608 54.840 0.117 0.000 0.816 86 L CB 0.890 42.993 42.059 0.073 0.000 1.191 86 L HN 0.636 nan 8.230 nan 0.000 0.431 87 E N 5.255 125.488 120.200 0.054 0.000 2.167 87 E HA 0.321 4.671 4.350 0.000 0.000 0.284 87 E C -0.866 175.649 176.600 -0.143 0.000 1.016 87 E CA -0.704 55.605 56.400 -0.152 0.000 0.817 87 E CB 0.725 30.427 29.700 0.003 0.000 1.080 87 E HN 0.438 nan 8.360 nan 0.000 0.397 88 R N 3.383 123.782 120.500 -0.168 0.000 2.744 88 R HA 0.357 4.697 4.340 0.000 0.000 0.279 88 R C -0.668 175.612 176.300 -0.033 0.000 0.977 88 R CA -1.145 54.914 56.100 -0.068 0.000 0.906 88 R CB 1.211 31.540 30.300 0.047 0.000 1.197 88 R HN 0.547 nan 8.270 nan 0.000 0.463 89 L N 1.347 122.560 121.223 -0.016 0.000 2.452 89 L HA 0.248 4.588 4.340 0.000 0.000 0.267 89 L C -0.203 176.717 176.870 0.083 0.000 1.188 89 L CA 0.473 55.326 54.840 0.022 0.000 0.821 89 L CB 0.487 42.538 42.059 -0.013 0.000 1.102 89 L HN 0.613 nan 8.230 nan 0.000 0.470 90 E N 2.298 122.572 120.200 0.123 0.000 2.308 90 E HA 0.299 4.649 4.350 0.000 0.000 0.275 90 E C -0.769 175.925 176.600 0.156 0.000 0.890 90 E CA -0.287 56.206 56.400 0.154 0.000 0.754 90 E CB 1.107 30.923 29.700 0.195 0.000 1.207 90 E HN 0.599 nan 8.360 nan 0.000 0.426 91 E N 2.980 123.231 120.200 0.085 0.000 2.539 91 E HA -0.351 3.999 4.350 0.000 0.000 0.253 91 E C -0.402 176.111 176.600 -0.146 0.000 1.145 91 E CA 0.802 57.230 56.400 0.047 0.000 0.738 91 E CB -1.431 28.385 29.700 0.193 0.000 1.308 91 E HN 0.800 nan 8.360 nan 0.000 0.409 92 N N -2.113 116.475 118.700 -0.187 0.000 2.857 92 N HA -0.265 4.475 4.740 0.000 0.000 0.242 92 N C 0.409 175.625 175.510 -0.489 0.000 0.983 92 N CA 2.001 54.829 53.050 -0.371 0.000 0.934 92 N CB -0.802 37.373 38.487 -0.519 0.000 1.115 92 N HN 0.506 nan 8.380 nan 0.000 0.593 93 H N -3.557 115.489 119.070 -0.041 0.000 3.580 93 H HA 0.245 4.801 4.556 0.000 0.000 0.245 93 H C -0.124 175.058 175.328 -0.244 0.000 1.015 93 H CA 0.136 56.066 56.048 -0.196 0.000 1.113 93 H CB 0.265 29.794 29.762 -0.387 0.000 1.469 93 H HN 0.184 nan 8.280 nan 0.000 0.554 94 Y N 1.507 121.888 120.300 0.136 0.000 2.519 94 Y HA 0.354 4.905 4.550 0.000 0.000 0.324 94 Y C 0.410 176.360 175.900 0.084 0.000 1.214 94 Y CA -0.894 57.274 58.100 0.114 0.000 1.260 94 Y CB 0.792 39.303 38.460 0.086 0.000 1.311 94 Y HN -0.117 nan 8.280 nan 0.000 0.505 95 N N 0.127 119.012 118.700 0.307 0.000 2.399 95 N HA 0.445 5.185 4.740 0.000 0.000 0.295 95 N C -0.962 174.622 175.510 0.123 0.000 1.048 95 N CA -0.631 52.494 53.050 0.124 0.000 0.886 95 N CB 1.600 40.176 38.487 0.148 0.000 1.185 95 N HN 0.646 nan 8.380 nan 0.000 0.487 96 T N -1.429 113.074 114.554 -0.086 0.000 2.916 96 T HA 0.637 4.987 4.350 0.000 0.000 0.292 96 T C -1.187 173.338 174.700 -0.290 0.000 1.055 96 T CA -0.627 61.518 62.100 0.074 0.000 1.009 96 T CB 0.941 69.959 68.868 0.249 0.000 1.118 96 T HN 0.278 nan 8.240 nan 0.000 0.497 97 Y N 0.518 120.971 120.300 0.255 0.000 2.327 97 Y HA 0.584 5.134 4.550 0.000 0.000 0.325 97 Y C -0.208 175.833 175.900 0.235 0.000 0.999 97 Y CA -1.129 57.061 58.100 0.149 0.000 1.195 97 Y CB 1.318 39.694 38.460 -0.140 0.000 1.132 97 Y HN 0.584 nan 8.280 nan 0.000 0.455 98 I N 2.125 122.855 120.570 0.267 0.000 2.392 98 I HA 0.240 4.410 4.170 0.000 0.000 0.295 98 I C 0.364 176.630 176.117 0.249 0.000 0.985 98 I CA -0.838 60.504 61.300 0.070 0.000 1.221 98 I CB 1.727 39.586 38.000 -0.236 0.000 1.366 98 I HN 0.537 nan 8.210 nan 0.000 0.467 99 S N 5.715 121.560 115.700 0.242 0.000 2.555 99 S HA -0.031 4.440 4.470 0.000 0.000 0.293 99 S C 1.205 175.746 174.600 -0.099 0.000 1.248 99 S CA -0.036 58.184 58.200 0.034 0.000 1.096 99 S CB 0.304 63.648 63.200 0.240 0.000 0.881 99 S HN 0.762 nan 8.310 nan 0.000 0.498 100 K N 4.635 124.899 120.400 -0.226 0.000 2.026 100 K HA -0.138 4.182 4.320 0.000 0.000 0.208 100 K C 2.111 178.582 176.600 -0.215 0.000 1.048 100 K CA 1.583 57.762 56.287 -0.180 0.000 0.929 100 K CB -0.256 32.128 32.500 -0.193 0.000 0.713 100 K HN 0.734 nan 8.250 nan 0.000 0.439 101 K N -0.287 119.947 120.400 -0.277 0.000 2.113 101 K HA -0.177 4.143 4.320 0.000 0.000 0.208 101 K C 0.749 176.983 176.600 -0.611 0.000 1.047 101 K CA 1.570 57.607 56.287 -0.417 0.000 0.928 101 K CB -0.003 32.221 32.500 -0.461 0.000 0.716 101 K HN 0.382 nan 8.250 nan 0.000 0.446 102 H N -1.357 117.576 119.070 -0.229 0.000 2.475 102 H HA 0.250 4.806 4.556 0.000 0.000 0.276 102 H C 0.975 176.090 175.328 -0.355 0.000 1.126 102 H CA 0.367 56.172 56.048 -0.405 0.000 1.023 102 H CB 0.885 30.266 29.762 -0.636 0.000 1.669 102 H HN 0.262 nan 8.280 nan 0.000 0.573 103 A N 1.596 124.309 122.820 -0.177 0.000 1.978 103 A HA -0.195 4.126 4.320 0.000 0.000 0.220 103 A C 2.304 179.802 177.584 -0.143 0.000 1.170 103 A CA 1.607 53.555 52.037 -0.147 0.000 0.636 103 A CB -0.044 18.890 19.000 -0.110 0.000 0.810 103 A HN 0.420 nan 8.150 nan 0.000 0.448 104 E N 0.743 120.851 120.200 -0.153 0.000 2.338 104 E HA -0.168 4.182 4.350 0.000 0.000 0.197 104 E C 1.120 177.647 176.600 -0.122 0.000 1.007 104 E CA 1.357 57.688 56.400 -0.115 0.000 0.849 104 E CB -0.343 29.290 29.700 -0.112 0.000 0.774 104 E HN 0.667 nan 8.360 nan 0.000 0.506 105 K N 0.229 120.492 120.400 -0.228 0.000 2.358 105 K HA 0.090 4.410 4.320 0.000 0.000 0.197 105 K C -0.309 176.269 176.600 -0.037 0.000 1.025 105 K CA 0.018 56.163 56.287 -0.237 0.000 1.104 105 K CB 0.140 32.206 32.500 -0.723 0.000 0.855 105 K HN -0.050 nan 8.250 nan 0.000 0.531 106 N N 0.635 119.290 118.700 -0.074 0.000 2.727 106 N HA -0.157 4.583 4.740 0.000 0.000 0.251 106 N C -1.727 173.831 175.510 0.080 0.000 1.040 106 N CA 0.681 53.667 53.050 -0.105 0.000 0.712 106 N CB -1.101 37.454 38.487 0.114 0.000 0.912 106 N HN 0.235 nan 8.380 nan 0.000 0.545 107 W N 0.953 122.140 121.300 -0.187 0.000 2.308 107 W HA 0.482 5.142 4.660 0.000 0.000 0.311 107 W C 0.317 176.787 176.519 -0.080 0.000 1.088 107 W CA -0.641 56.687 57.345 -0.030 0.000 1.309 107 W CB -0.307 29.167 29.460 0.023 0.000 1.229 107 W HN 0.004 nan 8.180 nan 0.000 0.427 108 F N 1.271 121.357 119.950 0.226 0.000 2.457 108 F HA 0.516 5.043 4.527 0.000 0.000 0.330 108 F C 0.461 176.358 175.800 0.162 0.000 1.069 108 F CA -1.400 56.705 58.000 0.175 0.000 1.009 108 F CB 0.279 39.319 39.000 0.067 0.000 1.276 108 F HN -0.289 nan 8.300 nan 0.000 0.492 109 V N 1.080 121.217 119.914 0.371 0.000 2.488 109 V HA 0.668 4.788 4.120 0.000 0.000 0.277 109 V C 0.311 176.595 176.094 0.316 0.000 1.046 109 V CA -0.175 62.227 62.300 0.170 0.000 0.986 109 V CB 0.537 32.270 31.823 -0.149 0.000 0.989 109 V HN 0.880 nan 8.190 nan 0.000 0.475 110 G N 4.504 113.434 108.800 0.216 0.000 2.733 110 G HA2 0.675 4.635 3.960 0.000 0.000 0.297 110 G HA3 0.675 4.635 3.960 0.000 0.000 0.297 110 G C -1.677 173.264 174.900 0.069 0.000 1.422 110 G CA -0.674 44.525 45.100 0.165 0.000 0.942 110 G HN 0.567 nan 8.290 nan 0.000 0.510 111 L N 1.044 122.259 121.223 -0.013 0.000 2.362 111 L HA 0.537 4.878 4.340 0.000 0.000 0.271 111 L C 0.255 177.023 176.870 -0.170 0.000 1.002 111 L CA -0.985 53.802 54.840 -0.088 0.000 0.818 111 L CB 2.464 44.479 42.059 -0.073 0.000 1.298 111 L HN 0.395 nan 8.230 nan 0.000 0.420 112 K N 1.187 121.479 120.400 -0.179 0.000 2.098 112 K HA 0.274 4.595 4.320 0.000 0.000 0.244 112 K C 0.576 177.066 176.600 -0.184 0.000 1.014 112 K CA -0.634 55.553 56.287 -0.168 0.000 0.917 112 K CB 1.143 33.561 32.500 -0.137 0.000 1.072 112 K HN 0.410 nan 8.250 nan 0.000 0.477 113 K N 0.861 121.197 120.400 -0.107 0.000 2.280 113 K HA -0.147 4.173 4.320 0.000 0.000 0.202 113 K C 0.996 177.612 176.600 0.026 0.000 1.047 113 K CA 1.473 57.751 56.287 -0.015 0.000 0.942 113 K CB -0.190 32.301 32.500 -0.015 0.000 0.739 113 K HN 0.500 nan 8.250 nan 0.000 0.457 114 N N -0.301 118.350 118.700 -0.082 0.000 2.370 114 N HA 0.038 4.778 4.740 0.000 0.000 0.198 114 N C 0.862 176.245 175.510 -0.211 0.000 1.156 114 N CA 0.649 53.659 53.050 -0.066 0.000 0.839 114 N CB 0.573 39.030 38.487 -0.049 0.000 0.989 114 N HN 0.186 nan 8.380 nan 0.000 0.468 115 G N -0.603 107.821 108.800 -0.626 0.000 2.179 115 G HA2 -0.322 3.638 3.960 0.000 0.000 0.260 115 G HA3 -0.322 3.638 3.960 0.000 0.000 0.260 115 G C 0.137 174.829 174.900 -0.346 0.000 0.977 115 G CA 0.559 45.157 45.100 -0.836 0.000 0.641 115 G HN 0.872 nan 8.290 nan 0.000 0.533 116 S N -0.723 114.841 115.700 -0.226 0.000 2.610 116 S HA 0.637 5.107 4.470 0.000 0.000 0.273 116 S C 0.661 175.191 174.600 -0.117 0.000 1.274 116 S CA -0.236 57.886 58.200 -0.129 0.000 1.023 116 S CB 1.834 64.979 63.200 -0.092 0.000 0.962 116 S HN 0.790 nan 8.310 nan 0.000 0.523 117 C N 2.483 121.739 119.300 -0.073 0.000 2.652 117 C HA 0.386 4.847 4.460 0.000 0.000 0.412 117 C C 1.032 175.986 174.990 -0.062 0.000 1.294 117 C CA -0.571 58.417 59.018 -0.051 0.000 2.127 117 C CB -0.500 27.227 27.740 -0.022 0.000 2.691 117 C HN 0.820 nan 8.230 nan 0.000 0.615 118 K N 1.349 121.714 120.400 -0.059 0.000 2.118 118 K HA 0.386 4.706 4.320 0.000 0.000 0.264 118 K C 0.161 176.705 176.600 -0.093 0.000 1.000 118 K CA -0.387 55.852 56.287 -0.080 0.000 0.929 118 K CB 0.863 33.310 32.500 -0.088 0.000 1.021 118 K HN 0.598 nan 8.250 nan 0.000 0.463 119 R N 0.417 120.834 120.500 -0.139 0.000 2.459 119 R HA 0.083 4.423 4.340 0.000 0.000 0.281 119 R C 1.327 177.419 176.300 -0.345 0.000 1.050 119 R CA 0.173 56.139 56.100 -0.223 0.000 1.055 119 R CB 0.837 30.998 30.300 -0.231 0.000 1.045 119 R HN 0.881 nan 8.270 nan 0.000 0.495 120 G N 4.023 112.479 108.800 -0.574 0.000 2.649 120 G HA2 -0.260 3.700 3.960 0.000 0.000 0.220 120 G HA3 -0.260 3.700 3.960 0.000 0.000 0.220 120 G C -1.096 173.238 174.900 -0.943 0.000 1.189 120 G CA 0.662 45.233 45.100 -0.882 0.000 0.777 120 G HN 0.571 nan 8.290 nan 0.000 0.602 121 P HA -0.040 nan 4.420 nan 0.000 0.220 121 P C 1.750 179.009 177.300 -0.069 0.000 1.148 121 P CA 0.796 63.716 63.100 -0.301 0.000 0.803 121 P CB 0.096 31.686 31.700 -0.182 0.000 0.782 122 R N -0.717 119.703 120.500 -0.133 0.000 2.299 122 R HA 0.096 4.436 4.340 0.000 0.000 0.197 122 R C 1.037 177.301 176.300 -0.061 0.000 0.971 122 R CA 0.624 56.692 56.100 -0.053 0.000 1.030 122 R CB -1.496 28.750 30.300 -0.090 0.000 0.932 122 R HN 0.320 nan 8.270 nan 0.000 0.477 123 T N -0.257 114.277 114.554 -0.033 0.000 2.934 123 T HA 0.498 4.848 4.350 0.000 0.000 0.283 123 T C 0.056 174.789 174.700 0.055 0.000 1.005 123 T CA -0.617 61.432 62.100 -0.084 0.000 1.041 123 T CB 1.710 70.629 68.868 0.085 0.000 1.042 123 T HN 0.444 nan 8.240 nan 0.000 0.505 124 H N -1.137 117.904 119.070 -0.048 0.000 3.005 124 H HA 0.204 4.760 4.556 0.000 0.000 0.311 124 H C -1.637 173.522 175.328 -0.283 0.000 1.366 124 H CA -1.015 55.032 56.048 -0.002 0.000 1.210 124 H CB -0.146 29.686 29.762 0.117 0.000 1.894 124 H HN 0.554 nan 8.280 nan 0.000 0.520 125 Y N 0.589 120.911 120.300 0.037 0.000 2.788 125 Y HA 0.215 4.765 4.550 0.000 0.000 0.341 125 Y C 1.885 177.795 175.900 0.017 0.000 1.258 125 Y CA 2.861 60.918 58.100 -0.072 0.000 1.503 125 Y CB 0.194 38.719 38.460 0.109 0.000 1.325 125 Y HN 1.065 nan 8.280 nan 0.000 0.614 126 G N 1.167 110.035 108.800 0.112 0.000 2.234 126 G HA2 -0.228 3.732 3.960 0.000 0.000 0.235 126 G HA3 -0.228 3.732 3.960 0.000 0.000 0.235 126 G C 0.043 174.919 174.900 -0.041 0.000 0.997 126 G CA -0.109 45.028 45.100 0.062 0.000 0.623 126 G HN 0.558 nan 8.290 nan 0.000 0.514 127 Q N 0.037 119.741 119.800 -0.161 0.000 2.260 127 Q HA 0.591 4.932 4.340 0.000 0.000 0.242 127 Q C 1.015 176.851 176.000 -0.273 0.000 0.932 127 Q CA -0.400 55.259 55.803 -0.239 0.000 0.891 127 Q CB 1.200 29.711 28.738 -0.378 0.000 1.222 127 Q HN 0.271 nan 8.270 nan 0.000 0.453 128 K N 0.773 121.016 120.400 -0.262 0.000 2.228 128 K HA -0.051 4.269 4.320 0.000 0.000 0.202 128 K C 1.801 178.165 176.600 -0.393 0.000 1.051 128 K CA 0.864 56.956 56.287 -0.324 0.000 0.960 128 K CB -0.003 32.335 32.500 -0.269 0.000 0.743 128 K HN 0.679 nan 8.250 nan 0.000 0.458 129 A N 2.025 124.641 122.820 -0.340 0.000 2.032 129 A HA -0.163 4.157 4.320 0.000 0.000 0.221 129 A C 2.032 179.389 177.584 -0.379 0.000 1.165 129 A CA 1.450 53.282 52.037 -0.340 0.000 0.645 129 A CB -0.775 18.073 19.000 -0.253 0.000 0.807 129 A HN 0.506 nan 8.150 nan 0.000 0.453 130 I N -3.323 117.027 120.570 -0.367 0.000 3.728 130 I HA 0.284 4.454 4.170 0.000 0.000 0.307 130 I C -0.121 175.856 176.117 -0.233 0.000 1.276 130 I CA -0.193 60.971 61.300 -0.226 0.000 1.285 130 I CB -0.117 37.619 38.000 -0.439 0.000 1.038 130 I HN 0.001 nan 8.210 nan 0.000 0.445 131 L N 2.243 123.175 121.223 -0.484 0.000 2.313 131 L HA 0.398 4.738 4.340 0.000 0.000 0.282 131 L C -0.938 175.583 176.870 -0.582 0.000 1.092 131 L CA -0.027 54.544 54.840 -0.450 0.000 0.831 131 L CB 0.415 42.016 42.059 -0.763 0.000 1.159 131 L HN 0.029 nan 8.230 nan 0.000 0.442 132 F N 3.429 123.436 119.950 0.096 0.000 2.561 132 F HA 0.553 5.080 4.527 0.000 0.000 0.321 132 F C -0.331 175.664 175.800 0.325 0.000 1.065 132 F CA -0.783 57.327 58.000 0.183 0.000 0.934 132 F CB 1.960 41.111 39.000 0.252 0.000 1.215 132 F HN 0.162 nan 8.300 nan 0.000 0.471 133 L N 5.199 126.713 121.223 0.486 0.000 2.349 133 L HA 0.571 4.911 4.340 0.000 0.000 0.278 133 L C -2.485 174.601 176.870 0.359 0.000 0.996 133 L CA -2.393 52.682 54.840 0.392 0.000 0.825 133 L CB 1.773 44.048 42.059 0.361 0.000 1.243 133 L HN 0.212 nan 8.230 nan 0.000 0.412 134 P HA 0.238 nan 4.420 nan 0.000 0.281 134 P C -1.188 176.227 177.300 0.191 0.000 1.286 134 P CA -0.076 63.171 63.100 0.246 0.000 0.772 134 P CB 0.664 32.493 31.700 0.214 0.000 0.862 135 L N 5.884 127.231 121.223 0.206 0.000 2.333 135 L HA 0.565 4.905 4.340 0.000 0.000 0.269 135 L C -2.355 174.578 176.870 0.106 0.000 1.010 135 L CA -3.047 51.886 54.840 0.155 0.000 0.818 135 L CB 2.049 44.229 42.059 0.201 0.000 1.306 135 L HN 0.096 nan 8.230 nan 0.000 0.430 136 P HA 0.083 nan 4.420 nan 0.000 0.275 136 P C -0.313 176.993 177.300 0.010 0.000 1.227 136 P CA -0.383 62.737 63.100 0.033 0.000 0.781 136 P CB 0.788 32.499 31.700 0.018 0.000 0.906 137 V N 0.000 119.912 119.914 -0.003 0.000 2.409 137 V HA 0.000 4.120 4.120 0.000 0.000 0.244 137 V CA 0.000 62.280 62.300 -0.034 0.000 1.235 137 V CB 0.000 31.806 31.823 -0.029 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556