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 1jtc_1_A DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQFQLSAES 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 0.000 175.816 175.800 0.027 0.000 0.967 1 F CA 0.000 58.018 58.000 0.030 0.000 1.383 1 F CB 0.000 39.013 39.000 0.022 0.000 1.145 2 N N 3.102 121.798 118.700 -0.008 0.000 2.422 2 N HA 0.505 5.245 4.740 -0.001 0.000 0.264 2 N C -0.573 174.846 175.510 -0.152 0.000 1.063 2 N CA 0.090 53.107 53.050 -0.055 0.000 0.959 2 N CB 1.720 40.198 38.487 -0.016 0.000 1.087 2 N HN 0.292 nan 8.380 nan 0.000 0.483 3 L N 3.164 124.276 121.223 -0.185 0.000 2.330 3 L HA 0.577 4.916 4.340 -0.001 0.000 0.271 3 L C -2.029 174.780 176.870 -0.103 0.000 1.013 3 L CA -1.942 52.779 54.840 -0.197 0.000 0.816 3 L CB 1.504 43.405 42.059 -0.263 0.000 1.287 3 L HN 0.249 nan 8.230 nan 0.000 0.435 4 P HA 0.331 nan 4.420 nan 0.000 0.276 4 P C -2.557 174.709 177.300 -0.057 0.000 1.244 4 P CA -1.217 61.854 63.100 -0.047 0.000 0.801 4 P CB -0.178 31.509 31.700 -0.022 0.000 1.006 5 P HA 0.362 nan 4.420 nan 0.000 0.297 5 P C 0.158 177.405 177.300 -0.088 0.000 1.303 5 P CA 0.250 63.318 63.100 -0.054 0.000 0.753 5 P CB -0.080 31.601 31.700 -0.032 0.000 1.281 6 G N -0.207 108.536 108.800 -0.095 0.000 2.814 6 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.677 6 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.677 6 G C -0.560 174.172 174.900 -0.280 0.000 1.429 6 G CA -0.098 44.919 45.100 -0.139 0.000 0.868 6 G HN 1.058 nan 8.290 nan 0.000 0.553 7 N N -2.061 116.453 118.700 -0.310 0.000 2.989 7 N HA 0.737 5.477 4.740 -0.001 0.000 0.338 7 N C 0.045 175.220 175.510 -0.558 0.000 1.369 7 N CA -0.973 51.792 53.050 -0.474 0.000 0.794 7 N CB 0.896 39.292 38.487 -0.152 0.000 1.359 7 N HN 0.499 nan 8.380 nan 0.000 0.609 8 Y N -2.528 117.811 120.300 0.065 0.000 2.660 8 Y HA 0.393 4.942 4.550 -0.001 0.000 0.254 8 Y C 1.963 177.900 175.900 0.062 0.000 1.176 8 Y CA -0.400 57.744 58.100 0.074 0.000 1.195 8 Y CB -0.393 38.119 38.460 0.086 0.000 1.190 8 Y HN 0.741 nan 8.280 nan 0.000 0.535 9 K N 1.457 121.934 120.400 0.129 0.000 2.057 9 K HA -0.061 4.259 4.320 -0.001 0.000 0.207 9 K C 0.736 177.387 176.600 0.084 0.000 1.049 9 K CA 1.413 57.758 56.287 0.096 0.000 0.931 9 K CB -0.382 32.151 32.500 0.054 0.000 0.714 9 K HN 0.371 nan 8.250 nan 0.000 0.440 10 K N 0.404 120.849 120.400 0.075 0.000 2.208 10 K HA 0.388 4.708 4.320 -0.001 0.000 0.247 10 K C -2.724 173.925 176.600 0.082 0.000 0.953 10 K CA -2.530 53.794 56.287 0.062 0.000 0.837 10 K CB 2.051 34.574 32.500 0.039 0.000 1.131 10 K HN 0.017 nan 8.250 nan 0.000 0.431 11 P HA 0.105 nan 4.420 nan 0.000 0.272 11 P C -0.972 176.375 177.300 0.078 0.000 1.240 11 P CA -0.248 62.895 63.100 0.071 0.000 0.791 11 P CB 0.626 32.338 31.700 0.020 0.000 0.978 12 K N 0.434 120.904 120.400 0.116 0.000 2.509 12 K HA 0.529 4.849 4.320 -0.001 0.000 0.266 12 K C -0.566 176.140 176.600 0.178 0.000 0.987 12 K CA -0.829 55.539 56.287 0.135 0.000 0.868 12 K CB 1.590 34.196 32.500 0.176 0.000 1.421 12 K HN 0.370 nan 8.250 nan 0.000 0.444 13 L N 1.793 123.129 121.223 0.188 0.000 2.322 13 L HA 0.523 4.863 4.340 -0.001 0.000 0.279 13 L C -0.141 176.979 176.870 0.417 0.000 1.036 13 L CA -0.963 54.039 54.840 0.269 0.000 0.807 13 L CB 0.674 42.837 42.059 0.174 0.000 1.226 13 L HN 0.287 nan 8.230 nan 0.000 0.433 14 L N 3.496 125.023 121.223 0.506 0.000 2.313 14 L HA 0.333 4.672 4.340 -0.001 0.000 0.273 14 L C -0.862 176.408 176.870 0.667 0.000 1.028 14 L CA -0.459 54.659 54.840 0.463 0.000 0.871 14 L CB 0.688 42.790 42.059 0.071 0.000 1.242 14 L HN 0.454 nan 8.230 nan 0.000 0.434 15 Y N 3.398 123.994 120.300 0.493 0.000 2.327 15 Y HA 0.298 4.848 4.550 -0.001 0.000 0.336 15 Y C -0.087 175.885 175.900 0.119 0.000 1.035 15 Y CA -0.438 57.813 58.100 0.252 0.000 1.165 15 Y CB 1.190 39.728 38.460 0.130 0.000 1.181 15 Y HN 0.564 nan 8.280 nan 0.000 0.494 16 C N 6.937 125.801 119.300 -0.727 0.000 2.255 16 C HA 0.303 4.763 4.460 -0.001 0.000 0.326 16 C C 1.486 175.905 174.990 -0.951 0.000 1.258 16 C CA 0.199 58.698 59.018 -0.864 0.000 1.676 16 C CB -0.967 26.304 27.740 -0.781 0.000 2.314 16 C HN 1.067 nan 8.230 nan 0.000 0.509 17 S N 4.382 119.725 115.700 -0.594 0.000 2.447 17 S HA -0.169 4.300 4.470 -0.001 0.000 0.233 17 S C 1.647 176.070 174.600 -0.295 0.000 1.006 17 S CA 1.598 59.610 58.200 -0.314 0.000 0.957 17 S CB -0.492 62.648 63.200 -0.100 0.000 0.773 17 S HN 0.883 nan 8.310 nan 0.000 0.507 18 N N 2.813 121.305 118.700 -0.347 0.000 2.021 18 N HA -0.076 4.663 4.740 -0.001 0.000 0.198 18 N C 1.485 176.901 175.510 -0.157 0.000 1.041 18 N CA 2.150 55.055 53.050 -0.241 0.000 0.862 18 N CB -0.953 37.383 38.487 -0.252 0.000 1.048 18 N HN 0.549 nan 8.380 nan 0.000 0.427 19 G N -2.945 105.786 108.800 -0.116 0.000 3.377 19 G HA2 0.374 4.334 3.960 -0.001 0.000 0.257 19 G HA3 0.374 4.334 3.960 -0.001 0.000 0.257 19 G C 0.426 175.126 174.900 -0.333 0.000 1.038 19 G CA 0.216 45.288 45.100 -0.046 0.000 0.809 19 G HN 0.642 nan 8.290 nan 0.000 0.526 20 G N 0.410 108.965 108.800 -0.407 0.000 2.298 20 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.287 20 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.287 20 G C -0.189 174.287 174.900 -0.707 0.000 1.075 20 G CA 0.245 45.029 45.100 -0.527 0.000 0.960 20 G HN 0.739 nan 8.290 nan 0.000 0.502 21 H N -1.616 117.111 119.070 -0.572 0.000 2.670 21 H HA 0.712 5.267 4.556 -0.001 0.000 0.361 21 H C -0.269 174.822 175.328 -0.394 0.000 1.169 21 H CA -0.820 55.013 56.048 -0.359 0.000 1.198 21 H CB 1.021 30.696 29.762 -0.145 0.000 1.700 21 H HN 0.129 nan 8.280 nan 0.000 0.542 22 F N 1.331 121.422 119.950 0.234 0.000 2.408 22 F HA 0.184 4.711 4.527 -0.001 0.000 0.344 22 F C 0.051 176.008 175.800 0.262 0.000 1.112 22 F CA -0.904 57.255 58.000 0.265 0.000 1.096 22 F CB 0.694 39.846 39.000 0.252 0.000 1.129 22 F HN 0.268 nan 8.300 nan 0.000 0.486 23 L N 4.589 126.097 121.223 0.475 0.000 2.525 23 L HA 0.201 4.541 4.340 -0.001 0.000 0.278 23 L C -0.026 177.113 176.870 0.450 0.000 1.218 23 L CA 0.521 55.563 54.840 0.337 0.000 0.878 23 L CB 0.068 42.179 42.059 0.086 0.000 1.127 23 L HN 0.752 nan 8.230 nan 0.000 0.492 24 R N 5.127 125.824 120.500 0.328 0.000 2.604 24 R HA 0.601 4.941 4.340 -0.001 0.000 0.281 24 R C -1.678 174.771 176.300 0.249 0.000 1.020 24 R CA -0.650 55.644 56.100 0.324 0.000 0.899 24 R CB 1.127 31.560 30.300 0.221 0.000 1.205 24 R HN 0.720 nan 8.270 nan 0.000 0.450 25 I N 6.209 126.933 120.570 0.256 0.000 2.390 25 I HA 0.261 4.430 4.170 -0.001 0.000 0.283 25 I C -0.138 175.970 176.117 -0.015 0.000 1.016 25 I CA -0.752 60.629 61.300 0.135 0.000 1.151 25 I CB 1.519 39.625 38.000 0.176 0.000 1.293 25 I HN 0.443 nan 8.210 nan 0.000 0.458 26 L N 7.678 128.850 121.223 -0.084 0.000 2.453 26 L HA 0.240 4.579 4.340 -0.001 0.000 0.261 26 L C -1.140 175.570 176.870 -0.267 0.000 1.179 26 L CA -1.352 53.319 54.840 -0.282 0.000 0.813 26 L CB 0.376 42.337 42.059 -0.163 0.000 1.110 26 L HN 0.330 nan 8.230 nan 0.000 0.466 27 P HA -0.203 nan 4.420 nan 0.000 0.217 27 P C 0.567 177.817 177.300 -0.083 0.000 1.148 27 P CA 1.258 64.240 63.100 -0.197 0.000 0.834 27 P CB -0.120 31.486 31.700 -0.156 0.000 0.783 28 D N -1.801 118.557 120.400 -0.070 0.000 2.352 28 D HA 0.062 4.701 4.640 -0.001 0.000 0.232 28 D C 1.412 177.717 176.300 0.008 0.000 1.055 28 D CA 0.672 54.658 54.000 -0.022 0.000 0.891 28 D CB -1.054 39.736 40.800 -0.017 0.000 0.897 28 D HN 0.278 nan 8.370 nan 0.000 0.529 29 G N -0.930 107.877 108.800 0.012 0.000 2.175 29 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.244 29 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.244 29 G C 0.430 175.376 174.900 0.077 0.000 0.982 29 G CA 0.280 45.421 45.100 0.070 0.000 0.641 29 G HN 0.478 nan 8.290 nan 0.000 0.527 30 T N 0.799 115.373 114.554 0.034 0.000 2.907 30 T HA 0.504 4.854 4.350 -0.001 0.000 0.298 30 T C 0.380 175.105 174.700 0.042 0.000 1.017 30 T CA 0.265 62.388 62.100 0.039 0.000 1.118 30 T CB 2.049 70.926 68.868 0.015 0.000 0.948 30 T HN 0.552 nan 8.240 nan 0.000 0.531 31 V N 4.498 124.442 119.914 0.051 0.000 2.555 31 V HA 0.677 4.796 4.120 -0.001 0.000 0.302 31 V C -0.319 175.795 176.094 0.033 0.000 1.038 31 V CA -0.769 61.559 62.300 0.047 0.000 0.887 31 V CB 1.865 33.708 31.823 0.033 0.000 0.991 31 V HN 1.106 nan 8.190 nan 0.000 0.434 32 D N 2.566 122.991 120.400 0.042 0.000 3.182 32 D HA 0.538 5.178 4.640 -0.001 0.000 0.352 32 D C -0.362 175.963 176.300 0.042 0.000 1.421 32 D CA -0.065 53.945 54.000 0.016 0.000 0.912 32 D CB 1.329 42.131 40.800 0.004 0.000 1.461 32 D HN 0.804 nan 8.370 nan 0.000 0.548 33 G N -1.509 107.285 108.800 -0.009 0.000 2.571 33 G HA2 0.555 4.515 3.960 -0.001 0.000 0.304 33 G HA3 0.555 4.515 3.960 -0.001 0.000 0.304 33 G C -1.369 173.611 174.900 0.134 0.000 1.314 33 G CA -0.449 44.679 45.100 0.048 0.000 0.975 33 G HN 0.515 nan 8.290 nan 0.000 0.485 34 T N -0.343 114.395 114.554 0.307 0.000 2.900 34 T HA 0.433 4.783 4.350 -0.001 0.000 0.295 34 T C 0.792 175.727 174.700 0.393 0.000 1.044 34 T CA -0.705 61.603 62.100 0.347 0.000 0.995 34 T CB 1.525 70.547 68.868 0.257 0.000 1.072 34 T HN 0.401 nan 8.240 nan 0.000 0.473 35 R N 1.319 121.984 120.500 0.276 0.000 2.300 35 R HA 0.113 4.453 4.340 -0.001 0.000 0.199 35 R C -0.219 176.268 176.300 0.312 0.000 0.920 35 R CA -0.077 56.121 56.100 0.164 0.000 1.046 35 R CB 0.130 30.424 30.300 -0.011 0.000 0.984 35 R HN 0.514 nan 8.270 nan 0.000 0.493 36 D N 1.436 122.008 120.400 0.287 0.000 2.402 36 D HA 0.007 4.647 4.640 -0.001 0.000 0.235 36 D C 0.941 177.341 176.300 0.167 0.000 1.226 36 D CA 0.018 54.139 54.000 0.201 0.000 0.918 36 D CB 0.577 41.449 40.800 0.119 0.000 1.043 36 D HN -0.105 nan 8.370 nan 0.000 0.506 37 R N 1.905 122.493 120.500 0.147 0.000 2.241 37 R HA -0.115 4.224 4.340 -0.001 0.000 0.224 37 R C 1.500 177.686 176.300 -0.190 0.000 1.101 37 R CA 1.268 57.259 56.100 -0.182 0.000 0.995 37 R CB 0.125 30.357 30.300 -0.115 0.000 0.870 37 R HN 0.452 nan 8.270 nan 0.000 0.463 38 S N -0.531 115.123 115.700 -0.078 0.000 2.603 38 S HA -0.038 4.431 4.470 -0.001 0.000 0.220 38 S C 0.470 175.007 174.600 -0.104 0.000 0.967 38 S CA -0.313 57.834 58.200 -0.088 0.000 0.920 38 S CB -0.001 63.171 63.200 -0.047 0.000 0.773 38 S HN 0.205 nan 8.310 nan 0.000 0.529 39 D N 1.434 121.778 120.400 -0.093 0.000 2.472 39 D HA -0.009 4.630 4.640 -0.001 0.000 0.237 39 D C 0.457 176.638 176.300 -0.198 0.000 1.141 39 D CA 0.222 54.165 54.000 -0.095 0.000 0.875 39 D CB 0.760 41.558 40.800 -0.004 0.000 1.192 39 D HN 0.152 nan 8.370 nan 0.000 0.450 40 Q N 1.873 121.485 119.800 -0.313 0.000 2.403 40 Q HA -0.031 4.308 4.340 -0.001 0.000 0.203 40 Q C 0.338 175.960 176.000 -0.629 0.000 0.932 40 Q CA 0.680 56.202 55.803 -0.470 0.000 0.945 40 Q CB 0.007 28.433 28.738 -0.519 0.000 1.045 40 Q HN 0.573 nan 8.270 nan 0.000 0.511 41 H N -0.803 118.186 119.070 -0.136 0.000 2.528 41 H HA 0.215 4.770 4.556 -0.001 0.000 0.282 41 H C 1.282 176.438 175.328 -0.286 0.000 1.097 41 H CA -0.078 55.865 56.048 -0.176 0.000 1.121 41 H CB 0.285 30.001 29.762 -0.077 0.000 1.590 41 H HN 0.158 nan 8.280 nan 0.000 0.553 42 I N -2.163 118.249 120.570 -0.263 0.000 4.018 42 I HA 0.232 4.402 4.170 -0.001 0.000 0.337 42 I C -0.432 175.323 176.117 -0.603 0.000 1.327 42 I CA -0.396 60.721 61.300 -0.305 0.000 1.100 42 I CB 0.356 38.309 38.000 -0.079 0.000 1.025 42 I HN -0.107 nan 8.210 nan 0.000 0.396 43 Q N 1.802 121.202 119.800 -0.665 0.000 2.296 43 Q HA 0.582 4.921 4.340 -0.001 0.000 0.257 43 Q C -1.310 174.246 176.000 -0.741 0.000 0.942 43 Q CA 0.239 55.731 55.803 -0.519 0.000 0.939 43 Q CB 1.133 29.695 28.738 -0.293 0.000 1.198 43 Q HN 0.247 nan 8.270 nan 0.000 0.429 44 F N 0.615 120.548 119.950 -0.028 0.000 2.546 44 F HA 0.445 4.971 4.527 -0.001 0.000 0.320 44 F C 0.001 175.794 175.800 -0.012 0.000 1.076 44 F CA -1.142 56.835 58.000 -0.039 0.000 0.928 44 F CB 1.831 40.791 39.000 -0.066 0.000 1.189 44 F HN 0.259 nan 8.300 nan 0.000 0.465 45 Q N 2.377 122.294 119.800 0.195 0.000 2.368 45 Q HA 0.596 4.935 4.340 -0.001 0.000 0.263 45 Q C -1.808 174.284 176.000 0.153 0.000 1.009 45 Q CA -0.402 55.485 55.803 0.139 0.000 0.818 45 Q CB 1.093 29.876 28.738 0.074 0.000 1.239 45 Q HN 0.583 nan 8.270 nan 0.000 0.464 46 L N 2.433 123.768 121.223 0.188 0.000 2.357 46 L HA 0.737 5.076 4.340 -0.001 0.000 0.273 46 L C -0.158 176.729 176.870 0.028 0.000 1.080 46 L CA 0.027 54.955 54.840 0.146 0.000 0.803 46 L CB 1.802 44.016 42.059 0.258 0.000 1.174 46 L HN 0.832 nan 8.230 nan 0.000 0.443 47 S N 0.783 116.392 115.700 -0.152 0.000 2.546 47 S HA 0.899 5.368 4.470 -0.001 0.000 0.274 47 S C -0.888 173.469 174.600 -0.405 0.000 1.121 47 S CA -0.740 57.301 58.200 -0.264 0.000 0.887 47 S CB 1.693 64.914 63.200 0.035 0.000 1.094 47 S HN 0.797 nan 8.310 nan 0.000 0.474 48 A N 1.485 124.018 122.820 -0.478 0.000 2.289 48 A HA 0.656 4.975 4.320 -0.001 0.000 0.298 48 A C 0.818 178.360 177.584 -0.069 0.000 1.208 48 A CA -0.402 51.460 52.037 -0.291 0.000 0.845 48 A CB 0.689 19.583 19.000 -0.177 0.000 1.125 48 A HN 0.980 nan 8.150 nan 0.000 0.517 49 E N 2.151 122.302 120.200 -0.080 0.000 2.022 49 E HA 0.095 4.445 4.350 -0.001 0.000 0.193 49 E C 0.549 177.148 176.600 -0.002 0.000 0.969 49 E CA 1.532 57.916 56.400 -0.027 0.000 0.834 49 E CB 0.029 29.645 29.700 -0.139 0.000 0.798 49 E HN 0.574 nan 8.360 nan 0.000 0.467 50 S N -0.630 115.063 115.700 -0.011 0.000 2.747 50 S HA 0.470 4.940 4.470 -0.001 0.000 0.300 50 S C -0.827 173.818 174.600 0.073 0.000 1.121 50 S CA -0.779 57.441 58.200 0.033 0.000 0.995 50 S CB 1.783 65.000 63.200 0.029 0.000 1.113 50 S HN 0.140 nan 8.310 nan 0.000 0.547 51 V N 2.018 122.008 119.914 0.127 0.000 2.557 51 V HA 0.338 4.458 4.120 -0.001 0.000 0.301 51 V C 1.470 177.691 176.094 0.212 0.000 1.026 51 V CA 1.522 63.934 62.300 0.185 0.000 1.137 51 V CB -0.286 31.689 31.823 0.255 0.000 0.917 51 V HN 1.287 nan 8.190 nan 0.000 0.484 52 G N 3.927 112.795 108.800 0.113 0.000 2.199 52 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.254 52 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.254 52 G C 0.014 174.951 174.900 0.062 0.000 0.982 52 G CA 0.211 45.326 45.100 0.026 0.000 0.632 52 G HN 0.689 nan 8.290 nan 0.000 0.529 53 E N 0.053 120.281 120.200 0.048 0.000 2.171 53 E HA 0.584 4.933 4.350 -0.001 0.000 0.271 53 E C 0.109 176.659 176.600 -0.083 0.000 0.916 53 E CA -0.397 55.992 56.400 -0.019 0.000 0.774 53 E CB 2.643 32.297 29.700 -0.077 0.000 1.128 53 E HN 0.791 nan 8.360 nan 0.000 0.403 54 V N 0.015 119.888 119.914 -0.067 0.000 3.102 54 V HA 0.566 4.685 4.120 -0.001 0.000 0.312 54 V C -1.397 174.606 176.094 -0.151 0.000 1.135 54 V CA -0.916 61.316 62.300 -0.113 0.000 1.022 54 V CB 1.227 33.071 31.823 0.034 0.000 1.056 54 V HN 0.519 nan 8.190 nan 0.000 0.436 55 Y N 1.355 121.688 120.300 0.055 0.000 2.387 55 Y HA 0.765 5.315 4.550 -0.001 0.000 0.336 55 Y C 0.107 176.064 175.900 0.094 0.000 1.067 55 Y CA -1.074 57.109 58.100 0.139 0.000 1.114 55 Y CB 1.962 40.530 38.460 0.181 0.000 1.208 55 Y HN 0.564 nan 8.280 nan 0.000 0.458 56 I N 3.803 124.522 120.570 0.248 0.000 2.420 56 I HA 0.320 4.490 4.170 -0.001 0.000 0.282 56 I C -0.603 175.547 176.117 0.055 0.000 1.019 56 I CA -0.656 60.633 61.300 -0.018 0.000 1.130 56 I CB 1.129 38.879 38.000 -0.417 0.000 1.262 56 I HN 0.400 nan 8.210 nan 0.000 0.454 57 K N 4.628 125.078 120.400 0.083 0.000 2.244 57 K HA 0.400 4.720 4.320 -0.001 0.000 0.260 57 K C -0.179 176.494 176.600 0.121 0.000 0.951 57 K CA -0.438 55.803 56.287 -0.075 0.000 0.826 57 K CB 1.846 34.110 32.500 -0.393 0.000 1.108 57 K HN 0.499 nan 8.250 nan 0.000 0.433 58 S N 2.259 118.019 115.700 0.099 0.000 2.515 58 S HA -0.031 4.438 4.470 -0.001 0.000 0.285 58 S C 1.232 175.771 174.600 -0.102 0.000 1.265 58 S CA 0.112 58.310 58.200 -0.002 0.000 1.079 58 S CB 0.391 63.593 63.200 0.003 0.000 0.877 58 S HN 0.739 nan 8.310 nan 0.000 0.493 59 T N 1.831 116.296 114.554 -0.149 0.000 3.055 59 T HA 0.027 4.376 4.350 -0.001 0.000 0.265 59 T C 1.347 175.988 174.700 -0.099 0.000 1.111 59 T CA 0.884 62.917 62.100 -0.111 0.000 1.118 59 T CB -0.137 68.668 68.868 -0.106 0.000 0.909 59 T HN 0.657 nan 8.240 nan 0.000 0.501 60 E N 2.149 122.288 120.200 -0.102 0.000 2.060 60 E HA -0.049 4.300 4.350 -0.001 0.000 0.189 60 E C 2.291 178.889 176.600 -0.004 0.000 0.974 60 E CA 1.708 58.077 56.400 -0.052 0.000 0.808 60 E CB -0.370 29.309 29.700 -0.035 0.000 0.768 60 E HN 0.650 nan 8.360 nan 0.000 0.453 61 T N -4.010 110.548 114.554 0.007 0.000 3.014 61 T HA 0.303 4.652 4.350 -0.001 0.000 0.250 61 T C 1.579 176.254 174.700 -0.041 0.000 1.060 61 T CA 0.598 62.697 62.100 -0.001 0.000 1.040 61 T CB 0.345 69.215 68.868 0.003 0.000 0.971 61 T HN 0.371 nan 8.240 nan 0.000 0.497 62 G N 1.301 110.049 108.800 -0.087 0.000 2.179 62 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.260 62 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.260 62 G C -0.104 174.646 174.900 -0.250 0.000 0.977 62 G CA 0.186 45.190 45.100 -0.160 0.000 0.641 62 G HN 0.702 nan 8.290 nan 0.000 0.533 63 Q N -0.588 119.126 119.800 -0.144 0.000 2.327 63 Q HA 0.522 4.861 4.340 -0.001 0.000 0.254 63 Q C -0.455 175.431 176.000 -0.191 0.000 0.952 63 Q CA -0.182 55.566 55.803 -0.092 0.000 0.884 63 Q CB 0.632 29.378 28.738 0.014 0.000 1.224 63 Q HN 0.442 nan 8.270 nan 0.000 0.422 64 Y N 0.911 121.229 120.300 0.030 0.000 2.323 64 Y HA 0.241 4.790 4.550 -0.001 0.000 0.331 64 Y C -0.029 175.854 175.900 -0.028 0.000 1.092 64 Y CA -0.866 57.249 58.100 0.025 0.000 1.150 64 Y CB 0.767 39.245 38.460 0.029 0.000 1.200 64 Y HN 0.501 nan 8.280 nan 0.000 0.472 65 L N 3.341 124.626 121.223 0.103 0.000 2.416 65 L HA 0.579 4.918 4.340 -0.001 0.000 0.272 65 L C -0.234 176.695 176.870 0.098 0.000 1.161 65 L CA 0.308 55.124 54.840 -0.041 0.000 0.845 65 L CB -0.193 41.687 42.059 -0.298 0.000 1.119 65 L HN 0.739 nan 8.230 nan 0.000 0.464 66 A N 6.105 128.851 122.820 -0.123 0.000 2.587 66 A HA 0.721 5.040 4.320 -0.001 0.000 0.293 66 A C -1.233 176.299 177.584 -0.087 0.000 1.087 66 A CA -0.689 51.243 52.037 -0.174 0.000 0.692 66 A CB 1.405 19.955 19.000 -0.750 0.000 1.291 66 A HN 0.750 nan 8.150 nan 0.000 0.407 67 M N 2.296 121.978 119.600 0.137 0.000 2.253 67 M HA 0.423 4.903 4.480 -0.001 0.000 0.314 67 M C -0.883 175.660 176.300 0.406 0.000 1.019 67 M CA -0.602 54.873 55.300 0.292 0.000 0.932 67 M CB 1.218 34.022 32.600 0.340 0.000 1.606 67 M HN 0.970 nan 8.290 nan 0.000 0.430 68 D N 1.960 122.635 120.400 0.459 0.000 2.414 68 D HA 0.066 4.705 4.640 -0.001 0.000 0.259 68 D C 0.770 177.249 176.300 0.298 0.000 1.269 68 D CA -0.218 54.005 54.000 0.371 0.000 1.028 68 D CB 0.300 41.209 40.800 0.181 0.000 1.093 68 D HN 0.579 nan 8.370 nan 0.000 0.545 69 T N -1.796 112.906 114.554 0.248 0.000 2.881 69 T HA -0.128 4.222 4.350 -0.001 0.000 0.270 69 T C 0.619 175.443 174.700 0.206 0.000 1.068 69 T CA 1.195 63.445 62.100 0.250 0.000 1.131 69 T CB -0.455 68.519 68.868 0.177 0.000 0.871 69 T HN 0.330 nan 8.240 nan 0.000 0.479 70 D N -0.300 120.165 120.400 0.108 0.000 2.342 70 D HA 0.269 4.908 4.640 -0.001 0.000 0.221 70 D C 1.389 177.577 176.300 -0.186 0.000 1.101 70 D CA 0.659 54.672 54.000 0.021 0.000 0.837 70 D CB 0.210 41.011 40.800 0.002 0.000 0.938 70 D HN 0.546 nan 8.370 nan 0.000 0.508 71 G N 0.984 109.646 108.800 -0.229 0.000 2.141 71 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.242 71 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.242 71 G C 0.249 175.024 174.900 -0.208 0.000 0.982 71 G CA -0.205 44.568 45.100 -0.544 0.000 0.662 71 G HN 0.317 nan 8.290 nan 0.000 0.527 72 L N 0.762 121.964 121.223 -0.036 0.000 2.312 72 L HA 0.549 4.888 4.340 -0.001 0.000 0.281 72 L C 1.116 178.087 176.870 0.167 0.000 1.070 72 L CA -0.921 53.941 54.840 0.037 0.000 0.805 72 L CB 1.177 43.258 42.059 0.037 0.000 1.174 72 L HN 0.024 nan 8.230 nan 0.000 0.434 73 L N 3.918 125.217 121.223 0.127 0.000 2.397 73 L HA 0.326 4.665 4.340 -0.001 0.000 0.271 73 L C -0.569 176.435 176.870 0.223 0.000 1.148 73 L CA -0.204 54.723 54.840 0.144 0.000 0.825 73 L CB 0.499 42.587 42.059 0.050 0.000 1.117 73 L HN 0.519 nan 8.230 nan 0.000 0.456 74 Y N 0.135 120.481 120.300 0.076 0.000 2.638 74 Y HA 0.715 5.265 4.550 -0.001 0.000 0.335 74 Y C -0.283 175.669 175.900 0.087 0.000 1.155 74 Y CA -1.449 56.691 58.100 0.066 0.000 1.046 74 Y CB 1.167 39.664 38.460 0.062 0.000 1.303 74 Y HN 0.463 nan 8.280 nan 0.000 0.460 75 G N 1.092 109.989 108.800 0.162 0.000 2.319 75 G HA2 0.441 4.400 3.960 -0.001 0.000 0.308 75 G HA3 0.441 4.400 3.960 -0.001 0.000 0.308 75 G C -1.095 173.926 174.900 0.202 0.000 1.117 75 G CA -0.568 44.583 45.100 0.084 0.000 0.903 75 G HN 0.682 nan 8.290 nan 0.000 0.436 76 S N 1.293 117.066 115.700 0.122 0.000 2.489 76 S HA 0.230 4.699 4.470 -0.001 0.000 0.291 76 S C 1.139 175.891 174.600 0.253 0.000 1.151 76 S CA -0.665 57.693 58.200 0.263 0.000 1.082 76 S CB 1.418 64.748 63.200 0.217 0.000 1.019 76 S HN 0.552 nan 8.310 nan 0.000 0.492 77 Q N 1.858 121.785 119.800 0.212 0.000 2.119 77 Q HA 0.009 4.349 4.340 -0.001 0.000 0.201 77 Q C 1.011 177.137 176.000 0.210 0.000 0.972 77 Q CA 1.103 57.007 55.803 0.167 0.000 0.847 77 Q CB -0.314 28.491 28.738 0.111 0.000 0.903 77 Q HN 0.878 nan 8.270 nan 0.000 0.433 78 T N -1.250 113.412 114.554 0.180 0.000 2.887 78 T HA 0.547 4.896 4.350 -0.001 0.000 0.288 78 T C -2.823 171.843 174.700 -0.057 0.000 1.021 78 T CA -2.322 59.835 62.100 0.095 0.000 1.000 78 T CB 2.586 71.478 68.868 0.039 0.000 1.034 78 T HN -0.185 nan 8.240 nan 0.000 0.467 79 P HA 0.331 nan 4.420 nan 0.000 0.276 79 P C -1.054 176.101 177.300 -0.242 0.000 1.235 79 P CA -0.211 62.483 63.100 -0.677 0.000 0.772 79 P CB 0.492 31.491 31.700 -1.167 0.000 0.871 80 N N 0.138 118.779 118.700 -0.099 0.000 3.204 80 N HA 0.122 4.862 4.740 -0.001 0.000 0.285 80 N C 0.798 176.316 175.510 0.014 0.000 1.536 80 N CA -0.911 52.131 53.050 -0.013 0.000 0.832 80 N CB 0.267 38.769 38.487 0.025 0.000 1.645 80 N HN 0.353 nan 8.380 nan 0.000 0.586 81 E N -0.666 119.528 120.200 -0.010 0.000 2.267 81 E HA -0.213 4.137 4.350 -0.001 0.000 0.197 81 E C 0.240 176.779 176.600 -0.101 0.000 0.998 81 E CA 1.289 57.654 56.400 -0.058 0.000 0.830 81 E CB -0.259 29.397 29.700 -0.073 0.000 0.751 81 E HN 0.698 nan 8.360 nan 0.000 0.491 82 E N -0.380 119.798 120.200 -0.038 0.000 2.481 82 E HA -0.005 4.345 4.350 -0.001 0.000 0.195 82 E C 1.204 177.710 176.600 -0.157 0.000 1.047 82 E CA 0.351 56.723 56.400 -0.046 0.000 0.867 82 E CB 0.196 29.984 29.700 0.146 0.000 0.858 82 E HN 0.383 nan 8.360 nan 0.000 0.513 83 C N 0.695 119.938 119.300 -0.095 0.000 2.673 83 C HA 0.216 4.675 4.460 -0.001 0.000 0.264 83 C C 0.997 175.938 174.990 -0.082 0.000 1.304 83 C CA -0.499 58.540 59.018 0.036 0.000 1.727 83 C CB -0.392 27.462 27.740 0.191 0.000 1.932 83 C HN 0.308 nan 8.230 nan 0.000 0.563 84 L N 1.563 122.561 121.223 -0.374 0.000 2.305 84 L HA 0.426 4.765 4.340 -0.001 0.000 0.281 84 L C -0.865 175.627 176.870 -0.629 0.000 1.085 84 L CA 0.388 54.942 54.840 -0.476 0.000 0.813 84 L CB 0.696 42.502 42.059 -0.420 0.000 1.157 84 L HN 0.183 nan 8.230 nan 0.000 0.436 85 F N 3.102 122.975 119.950 -0.128 0.000 2.563 85 F HA 0.436 4.963 4.527 -0.001 0.000 0.316 85 F C -0.098 175.703 175.800 0.001 0.000 1.076 85 F CA -0.685 57.306 58.000 -0.014 0.000 0.921 85 F CB 1.686 40.743 39.000 0.096 0.000 1.209 85 F HN 0.152 nan 8.300 nan 0.000 0.462 86 L N 2.368 123.694 121.223 0.170 0.000 2.283 86 L HA 0.311 4.650 4.340 -0.001 0.000 0.287 86 L C 0.094 177.004 176.870 0.068 0.000 1.073 86 L CA -0.231 54.662 54.840 0.088 0.000 0.822 86 L CB 0.760 42.845 42.059 0.044 0.000 1.186 86 L HN 0.643 nan 8.230 nan 0.000 0.436 87 E N 5.335 125.550 120.200 0.026 0.000 2.152 87 E HA 0.289 4.638 4.350 -0.001 0.000 0.285 87 E C -0.772 175.723 176.600 -0.175 0.000 1.043 87 E CA -0.647 55.645 56.400 -0.178 0.000 0.839 87 E CB 0.675 30.387 29.700 0.020 0.000 1.069 87 E HN 0.446 nan 8.360 nan 0.000 0.399 88 R N 3.155 123.531 120.500 -0.208 0.000 2.837 88 R HA 0.390 4.730 4.340 -0.001 0.000 0.271 88 R C -0.772 175.491 176.300 -0.063 0.000 0.993 88 R CA -1.155 54.884 56.100 -0.101 0.000 0.931 88 R CB 1.139 31.448 30.300 0.016 0.000 1.206 88 R HN 0.523 nan 8.270 nan 0.000 0.474 89 L N 1.245 122.447 121.223 -0.035 0.000 2.371 89 L HA 0.320 4.660 4.340 -0.001 0.000 0.272 89 L C -0.359 176.546 176.870 0.059 0.000 1.124 89 L CA 0.315 55.156 54.840 0.002 0.000 0.816 89 L CB 0.675 42.716 42.059 -0.030 0.000 1.129 89 L HN 0.550 nan 8.230 nan 0.000 0.448 90 E N 2.510 122.769 120.200 0.100 0.000 2.292 90 E HA 0.327 4.676 4.350 -0.001 0.000 0.272 90 E C -0.758 175.925 176.600 0.138 0.000 0.881 90 E CA -0.270 56.210 56.400 0.133 0.000 0.754 90 E CB 1.139 30.940 29.700 0.168 0.000 1.201 90 E HN 0.601 nan 8.360 nan 0.000 0.425 91 E N 2.815 123.063 120.200 0.080 0.000 2.586 91 E HA -0.361 3.988 4.350 -0.001 0.000 0.259 91 E C -0.301 176.232 176.600 -0.111 0.000 1.107 91 E CA 0.791 57.229 56.400 0.063 0.000 0.754 91 E CB -1.430 28.382 29.700 0.186 0.000 1.335 91 E HN 0.814 nan 8.360 nan 0.000 0.411 92 N N -2.749 115.827 118.700 -0.207 0.000 2.946 92 N HA -0.285 4.455 4.740 -0.001 0.000 0.228 92 N C 0.481 175.574 175.510 -0.695 0.000 0.873 92 N CA 2.216 54.983 53.050 -0.472 0.000 1.029 92 N CB -0.960 37.152 38.487 -0.625 0.000 1.047 92 N HN 0.641 nan 8.380 nan 0.000 0.612 93 H N -3.939 115.117 119.070 -0.024 0.000 3.794 93 H HA 0.314 4.869 4.556 -0.001 0.000 0.258 93 H C -0.305 174.876 175.328 -0.244 0.000 1.120 93 H CA -0.258 55.687 56.048 -0.172 0.000 1.166 93 H CB 0.450 30.016 29.762 -0.326 0.000 1.517 93 H HN 0.121 nan 8.280 nan 0.000 0.615 94 Y N 0.889 121.260 120.300 0.119 0.000 2.545 94 Y HA 0.353 4.902 4.550 -0.001 0.000 0.324 94 Y C 0.186 176.136 175.900 0.083 0.000 1.220 94 Y CA -1.088 57.080 58.100 0.114 0.000 1.290 94 Y CB 0.737 39.252 38.460 0.092 0.000 1.355 94 Y HN -0.008 nan 8.280 nan 0.000 0.516 95 N N -0.363 118.534 118.700 0.328 0.000 2.361 95 N HA 0.466 5.205 4.740 -0.001 0.000 0.302 95 N C -1.111 174.483 175.510 0.140 0.000 1.074 95 N CA -0.669 52.463 53.050 0.137 0.000 0.850 95 N CB 1.675 40.245 38.487 0.140 0.000 1.228 95 N HN 0.616 nan 8.380 nan 0.000 0.491 96 T N -1.539 112.968 114.554 -0.079 0.000 2.908 96 T HA 0.615 4.964 4.350 -0.001 0.000 0.290 96 T C -1.186 173.323 174.700 -0.318 0.000 1.034 96 T CA -0.590 61.545 62.100 0.059 0.000 1.010 96 T CB 0.890 69.910 68.868 0.255 0.000 1.068 96 T HN 0.280 nan 8.240 nan 0.000 0.481 97 Y N 0.892 121.339 120.300 0.246 0.000 2.363 97 Y HA 0.542 5.092 4.550 -0.001 0.000 0.325 97 Y C -0.134 175.899 175.900 0.222 0.000 0.984 97 Y CA -1.131 57.045 58.100 0.126 0.000 1.248 97 Y CB 1.118 39.457 38.460 -0.202 0.000 1.116 97 Y HN 0.585 nan 8.280 nan 0.000 0.470 98 I N 2.288 122.987 120.570 0.214 0.000 2.353 98 I HA 0.191 4.361 4.170 -0.001 0.000 0.293 98 I C 0.462 176.668 176.117 0.148 0.000 0.992 98 I CA -0.702 60.580 61.300 -0.031 0.000 1.268 98 I CB 1.502 39.329 38.000 -0.289 0.000 1.387 98 I HN 0.524 nan 8.210 nan 0.000 0.478 99 S N 6.184 121.954 115.700 0.117 0.000 2.555 99 S HA -0.027 4.442 4.470 -0.001 0.000 0.293 99 S C 1.233 175.714 174.600 -0.199 0.000 1.248 99 S CA -0.075 58.062 58.200 -0.105 0.000 1.096 99 S CB 0.337 63.627 63.200 0.150 0.000 0.881 99 S HN 0.757 nan 8.310 nan 0.000 0.498 100 K N 4.458 124.659 120.400 -0.332 0.000 2.026 100 K HA -0.170 4.150 4.320 -0.001 0.000 0.208 100 K C 2.097 178.535 176.600 -0.270 0.000 1.048 100 K CA 1.732 57.871 56.287 -0.247 0.000 0.929 100 K CB -0.244 32.108 32.500 -0.247 0.000 0.713 100 K HN 0.748 nan 8.250 nan 0.000 0.439 101 K N -0.176 120.016 120.400 -0.347 0.000 2.063 101 K HA -0.164 4.155 4.320 -0.001 0.000 0.208 101 K C 0.905 177.102 176.600 -0.671 0.000 1.048 101 K CA 1.548 57.541 56.287 -0.490 0.000 0.928 101 K CB -0.003 32.154 32.500 -0.572 0.000 0.713 101 K HN 0.346 nan 8.250 nan 0.000 0.442 102 H N -0.807 118.108 119.070 -0.258 0.000 2.488 102 H HA 0.265 4.820 4.556 -0.001 0.000 0.294 102 H C 1.058 176.161 175.328 -0.375 0.000 1.088 102 H CA 0.387 56.177 56.048 -0.429 0.000 1.086 102 H CB 0.727 30.098 29.762 -0.653 0.000 1.569 102 H HN 0.307 nan 8.280 nan 0.000 0.548 103 A N 1.632 124.328 122.820 -0.206 0.000 1.940 103 A HA -0.198 4.121 4.320 -0.001 0.000 0.219 103 A C 2.324 179.818 177.584 -0.150 0.000 1.176 103 A CA 1.565 53.501 52.037 -0.169 0.000 0.631 103 A CB -0.017 18.905 19.000 -0.130 0.000 0.814 103 A HN 0.408 nan 8.150 nan 0.000 0.446 104 E N 0.945 121.050 120.200 -0.158 0.000 2.265 104 E HA -0.184 4.166 4.350 -0.001 0.000 0.196 104 E C 1.161 177.691 176.600 -0.116 0.000 0.996 104 E CA 1.436 57.769 56.400 -0.113 0.000 0.832 104 E CB -0.445 29.192 29.700 -0.105 0.000 0.756 104 E HN 0.675 nan 8.360 nan 0.000 0.491 105 K N 0.429 120.692 120.400 -0.229 0.000 2.404 105 K HA 0.071 4.390 4.320 -0.001 0.000 0.194 105 K C -0.308 176.274 176.600 -0.031 0.000 1.023 105 K CA 0.087 56.234 56.287 -0.232 0.000 1.094 105 K CB 0.008 32.090 32.500 -0.697 0.000 0.841 105 K HN -0.036 nan 8.250 nan 0.000 0.523 106 N N 0.683 119.347 118.700 -0.060 0.000 2.708 106 N HA -0.159 4.581 4.740 -0.001 0.000 0.255 106 N C -1.631 173.962 175.510 0.139 0.000 1.046 106 N CA 0.783 53.799 53.050 -0.058 0.000 0.715 106 N CB -1.346 37.238 38.487 0.161 0.000 0.895 106 N HN 0.233 nan 8.380 nan 0.000 0.545 107 W N 0.831 122.010 121.300 -0.203 0.000 2.335 107 W HA 0.548 5.207 4.660 -0.001 0.000 0.307 107 W C 0.358 176.786 176.519 -0.152 0.000 1.117 107 W CA -0.545 56.767 57.345 -0.054 0.000 1.228 107 W CB -0.046 29.413 29.460 -0.002 0.000 1.240 107 W HN 0.017 nan 8.180 nan 0.000 0.468 108 F N 1.099 121.178 119.950 0.215 0.000 2.575 108 F HA 0.542 5.069 4.527 -0.001 0.000 0.330 108 F C 0.274 176.170 175.800 0.161 0.000 1.056 108 F CA -1.488 56.615 58.000 0.171 0.000 0.964 108 F CB 0.548 39.585 39.000 0.062 0.000 1.258 108 F HN -0.285 nan 8.300 nan 0.000 0.484 109 V N 1.255 121.397 119.914 0.380 0.000 2.530 109 V HA 0.672 4.791 4.120 -0.001 0.000 0.282 109 V C 0.308 176.602 176.094 0.333 0.000 1.048 109 V CA 0.048 62.457 62.300 0.182 0.000 0.997 109 V CB 0.547 32.291 31.823 -0.132 0.000 0.987 109 V HN 0.889 nan 8.190 nan 0.000 0.477 110 G N 4.375 113.326 108.800 0.251 0.000 2.703 110 G HA2 0.642 4.601 3.960 -0.001 0.000 0.294 110 G HA3 0.642 4.601 3.960 -0.001 0.000 0.294 110 G C -1.823 173.145 174.900 0.115 0.000 1.451 110 G CA -0.719 44.515 45.100 0.222 0.000 0.869 110 G HN 0.570 nan 8.290 nan 0.000 0.516 111 L N 0.873 122.104 121.223 0.013 0.000 2.365 111 L HA 0.517 4.856 4.340 -0.001 0.000 0.273 111 L C 0.294 177.089 176.870 -0.126 0.000 1.000 111 L CA -0.988 53.817 54.840 -0.058 0.000 0.819 111 L CB 2.452 44.474 42.059 -0.062 0.000 1.284 111 L HN 0.421 nan 8.230 nan 0.000 0.418 112 K N 1.337 121.661 120.400 -0.126 0.000 2.120 112 K HA 0.236 4.555 4.320 -0.001 0.000 0.245 112 K C 0.641 177.178 176.600 -0.104 0.000 1.024 112 K CA -0.592 55.626 56.287 -0.115 0.000 0.906 112 K CB 1.009 33.452 32.500 -0.094 0.000 1.051 112 K HN 0.429 nan 8.250 nan 0.000 0.491 113 K N 1.027 121.392 120.400 -0.058 0.000 2.211 113 K HA -0.170 4.149 4.320 -0.001 0.000 0.204 113 K C 1.205 177.863 176.600 0.098 0.000 1.047 113 K CA 1.666 57.961 56.287 0.013 0.000 0.935 113 K CB -0.181 32.313 32.500 -0.010 0.000 0.728 113 K HN 0.520 nan 8.250 nan 0.000 0.452 114 N N -0.426 118.268 118.700 -0.012 0.000 2.398 114 N HA -0.000 4.739 4.740 -0.001 0.000 0.188 114 N C 0.896 176.283 175.510 -0.204 0.000 1.122 114 N CA 0.870 53.908 53.050 -0.020 0.000 0.866 114 N CB 0.493 38.963 38.487 -0.028 0.000 0.970 114 N HN 0.197 nan 8.380 nan 0.000 0.462 115 G N -0.590 107.852 108.800 -0.598 0.000 2.176 115 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.253 115 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.253 115 G C 0.015 174.678 174.900 -0.395 0.000 0.979 115 G CA 0.444 44.915 45.100 -1.050 0.000 0.641 115 G HN 0.896 nan 8.290 nan 0.000 0.530 116 S N -0.733 114.828 115.700 -0.232 0.000 2.585 116 S HA 0.637 5.106 4.470 -0.001 0.000 0.277 116 S C 0.679 175.220 174.600 -0.099 0.000 1.241 116 S CA -0.208 57.917 58.200 -0.125 0.000 1.041 116 S CB 1.800 64.950 63.200 -0.083 0.000 0.987 116 S HN 0.779 nan 8.310 nan 0.000 0.512 117 C N 3.120 122.384 119.300 -0.059 0.000 2.652 117 C HA 0.361 4.820 4.460 -0.001 0.000 0.412 117 C C 1.057 176.022 174.990 -0.042 0.000 1.294 117 C CA -0.494 58.503 59.018 -0.034 0.000 2.127 117 C CB -0.449 27.283 27.740 -0.013 0.000 2.691 117 C HN 0.837 nan 8.230 nan 0.000 0.615 118 K N 1.400 121.779 120.400 -0.035 0.000 2.144 118 K HA 0.353 4.672 4.320 -0.001 0.000 0.270 118 K C 0.150 176.705 176.600 -0.075 0.000 1.005 118 K CA -0.369 55.885 56.287 -0.055 0.000 0.932 118 K CB 0.798 33.265 32.500 -0.055 0.000 1.021 118 K HN 0.588 nan 8.250 nan 0.000 0.462 119 R N 0.772 121.200 120.500 -0.120 0.000 2.390 119 R HA 0.052 4.391 4.340 -0.001 0.000 0.291 119 R C 1.308 177.407 176.300 -0.334 0.000 1.070 119 R CA 0.218 56.193 56.100 -0.207 0.000 1.014 119 R CB 0.765 30.941 30.300 -0.208 0.000 1.007 119 R HN 0.909 nan 8.270 nan 0.000 0.466 120 G N 5.128 113.595 108.800 -0.556 0.000 2.732 120 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.222 120 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.222 120 G C -1.003 173.308 174.900 -0.983 0.000 1.203 120 G CA 0.652 45.204 45.100 -0.912 0.000 0.780 120 G HN 0.610 nan 8.290 nan 0.000 0.621 121 P HA -0.015 nan 4.420 nan 0.000 0.225 121 P C 1.455 178.707 177.300 -0.080 0.000 1.148 121 P CA 0.737 63.622 63.100 -0.357 0.000 0.779 121 P CB 0.097 31.693 31.700 -0.173 0.000 0.780 122 R N -0.488 119.938 120.500 -0.124 0.000 2.317 122 R HA 0.128 4.467 4.340 -0.001 0.000 0.208 122 R C 1.104 177.433 176.300 0.048 0.000 0.914 122 R CA 0.432 56.528 56.100 -0.007 0.000 1.060 122 R CB -1.215 29.056 30.300 -0.048 0.000 1.015 122 R HN 0.304 nan 8.270 nan 0.000 0.498 123 T N -0.155 114.428 114.554 0.048 0.000 2.934 123 T HA 0.495 4.845 4.350 -0.001 0.000 0.283 123 T C 0.054 174.874 174.700 0.200 0.000 1.005 123 T CA -0.556 61.569 62.100 0.043 0.000 1.041 123 T CB 1.710 70.668 68.868 0.150 0.000 1.042 123 T HN 0.424 nan 8.240 nan 0.000 0.505 124 H N -0.999 118.066 119.070 -0.009 0.000 3.005 124 H HA 0.220 4.776 4.556 -0.001 0.000 0.311 124 H C -1.760 173.421 175.328 -0.245 0.000 1.366 124 H CA -0.948 55.121 56.048 0.034 0.000 1.210 124 H CB -0.136 29.693 29.762 0.112 0.000 1.894 124 H HN 0.562 nan 8.280 nan 0.000 0.520 125 Y N 0.558 120.909 120.300 0.085 0.000 2.683 125 Y HA 0.267 4.816 4.550 -0.001 0.000 0.340 125 Y C 1.875 177.768 175.900 -0.012 0.000 1.245 125 Y CA 2.852 60.912 58.100 -0.067 0.000 1.485 125 Y CB 0.341 38.885 38.460 0.140 0.000 1.328 125 Y HN 1.059 nan 8.280 nan 0.000 0.603 126 G N 1.355 110.213 108.800 0.097 0.000 2.213 126 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.236 126 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.236 126 G C 0.098 174.946 174.900 -0.087 0.000 0.991 126 G CA -0.130 44.998 45.100 0.046 0.000 0.629 126 G HN 0.552 nan 8.290 nan 0.000 0.517 127 Q N -0.193 119.451 119.800 -0.260 0.000 2.260 127 Q HA 0.576 4.916 4.340 -0.001 0.000 0.242 127 Q C 0.966 176.792 176.000 -0.290 0.000 0.932 127 Q CA -0.640 54.970 55.803 -0.321 0.000 0.891 127 Q CB 0.972 29.408 28.738 -0.503 0.000 1.222 127 Q HN 0.002 nan 8.270 nan 0.000 0.453 128 K N 0.949 121.194 120.400 -0.259 0.000 2.167 128 K HA 0.032 4.352 4.320 -0.001 0.000 0.203 128 K C 1.686 178.077 176.600 -0.349 0.000 1.052 128 K CA 0.984 57.097 56.287 -0.290 0.000 0.956 128 K CB -0.494 31.866 32.500 -0.232 0.000 0.735 128 K HN 0.681 nan 8.250 nan 0.000 0.451 129 A N 1.408 124.043 122.820 -0.307 0.000 2.024 129 A HA -0.127 4.193 4.320 -0.001 0.000 0.220 129 A C 1.923 179.311 177.584 -0.328 0.000 1.164 129 A CA 1.522 53.380 52.037 -0.298 0.000 0.643 129 A CB -0.830 18.040 19.000 -0.217 0.000 0.806 129 A HN 0.453 nan 8.150 nan 0.000 0.451 130 I N -3.168 117.210 120.570 -0.321 0.000 3.578 130 I HA 0.256 4.425 4.170 -0.001 0.000 0.295 130 I C -0.183 175.837 176.117 -0.162 0.000 1.280 130 I CA -0.100 61.088 61.300 -0.186 0.000 1.347 130 I CB -0.167 37.589 38.000 -0.408 0.000 1.051 130 I HN 0.009 nan 8.210 nan 0.000 0.460 131 L N 2.189 123.154 121.223 -0.430 0.000 2.278 131 L HA 0.429 4.768 4.340 -0.001 0.000 0.287 131 L C -0.937 175.620 176.870 -0.521 0.000 1.072 131 L CA -0.168 54.427 54.840 -0.408 0.000 0.819 131 L CB 0.398 42.002 42.059 -0.760 0.000 1.176 131 L HN 0.004 nan 8.230 nan 0.000 0.435 132 F N 3.613 123.654 119.950 0.151 0.000 2.522 132 F HA 0.572 5.098 4.527 -0.001 0.000 0.324 132 F C -0.242 175.805 175.800 0.412 0.000 1.077 132 F CA -0.795 57.359 58.000 0.257 0.000 0.944 132 F CB 1.992 41.165 39.000 0.288 0.000 1.175 132 F HN 0.194 nan 8.300 nan 0.000 0.468 133 L N 5.476 127.049 121.223 0.583 0.000 2.343 133 L HA 0.615 4.955 4.340 -0.001 0.000 0.278 133 L C -2.666 174.450 176.870 0.410 0.000 0.996 133 L CA -2.290 52.821 54.840 0.452 0.000 0.831 133 L CB 1.490 43.799 42.059 0.418 0.000 1.232 133 L HN 0.184 nan 8.230 nan 0.000 0.413 134 P HA 0.272 nan 4.420 nan 0.000 0.282 134 P C -1.143 176.281 177.300 0.206 0.000 1.274 134 P CA 0.093 63.356 63.100 0.272 0.000 0.770 134 P CB 0.613 32.446 31.700 0.222 0.000 0.867 135 L N 5.697 127.054 121.223 0.224 0.000 2.330 135 L HA 0.569 4.909 4.340 -0.001 0.000 0.271 135 L C -2.213 174.721 176.870 0.108 0.000 1.013 135 L CA -2.961 51.973 54.840 0.157 0.000 0.816 135 L CB 1.937 44.115 42.059 0.197 0.000 1.287 135 L HN 0.105 nan 8.230 nan 0.000 0.435 136 P HA 0.107 nan 4.420 nan 0.000 0.271 136 P C -0.196 177.106 177.300 0.003 0.000 1.218 136 P CA -0.197 62.920 63.100 0.030 0.000 0.780 136 P CB 0.890 32.598 31.700 0.013 0.000 0.901 137 V N 0.000 119.906 119.914 -0.014 0.000 2.409 137 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 137 V CA 0.000 62.267 62.300 -0.055 0.000 1.235 137 V CB 0.000 31.788 31.823 -0.058 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556