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 3bao_1_A DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRINPDGT 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 0.000 175.828 175.800 0.046 0.000 0.967 1 F CA 0.000 58.028 58.000 0.047 0.000 1.383 1 F CB 0.000 39.021 39.000 0.034 0.000 1.145 2 N N 3.246 121.960 118.700 0.023 0.000 2.430 2 N HA 0.436 5.176 4.740 -0.001 0.000 0.265 2 N C -0.510 174.922 175.510 -0.129 0.000 1.100 2 N CA 0.110 53.141 53.050 -0.031 0.000 0.961 2 N CB 1.572 40.073 38.487 0.024 0.000 1.075 2 N HN 0.297 nan 8.380 nan 0.000 0.478 3 L N 3.702 124.809 121.223 -0.193 0.000 2.334 3 L HA 0.543 4.882 4.340 -0.001 0.000 0.275 3 L C -1.862 174.943 176.870 -0.107 0.000 1.036 3 L CA -1.808 52.908 54.840 -0.205 0.000 0.807 3 L CB 1.336 43.224 42.059 -0.284 0.000 1.231 3 L HN 0.267 nan 8.230 nan 0.000 0.438 4 P HA 0.359 nan 4.420 nan 0.000 0.278 4 P C -2.650 174.604 177.300 -0.077 0.000 1.258 4 P CA -1.318 61.743 63.100 -0.066 0.000 0.811 4 P CB 0.192 31.860 31.700 -0.053 0.000 1.063 5 P HA 0.413 nan 4.420 nan 0.000 0.282 5 P C 0.077 177.315 177.300 -0.104 0.000 1.287 5 P CA 0.202 63.257 63.100 -0.075 0.000 0.792 5 P CB 0.185 31.854 31.700 -0.052 0.000 1.163 6 G N 0.224 108.957 108.800 -0.113 0.000 2.707 6 G HA2 0.002 3.962 3.960 -0.001 0.000 0.686 6 G HA3 0.002 3.962 3.960 -0.001 0.000 0.686 6 G C -0.789 173.952 174.900 -0.265 0.000 1.315 6 G CA -0.140 44.873 45.100 -0.145 0.000 0.832 6 G HN 1.055 nan 8.290 nan 0.000 0.573 7 N N -2.352 116.162 118.700 -0.310 0.000 3.439 7 N HA 0.705 5.444 4.740 -0.001 0.000 0.343 7 N C -0.060 175.105 175.510 -0.574 0.000 1.597 7 N CA -0.754 51.988 53.050 -0.514 0.000 0.733 7 N CB 0.468 38.820 38.487 -0.225 0.000 1.973 7 N HN 0.518 nan 8.380 nan 0.000 0.646 8 Y N -0.943 119.372 120.300 0.025 0.000 2.584 8 Y HA 0.478 5.028 4.550 -0.001 0.000 0.254 8 Y C 1.231 177.143 175.900 0.020 0.000 1.177 8 Y CA -0.597 57.519 58.100 0.028 0.000 1.216 8 Y CB 0.242 38.723 38.460 0.035 0.000 1.172 8 Y HN 0.380 nan 8.280 nan 0.000 0.529 9 K N 0.975 121.427 120.400 0.087 0.000 2.103 9 K HA -0.071 4.249 4.320 -0.001 0.000 0.207 9 K C 0.360 176.991 176.600 0.051 0.000 1.048 9 K CA 1.267 57.592 56.287 0.063 0.000 0.930 9 K CB 0.129 32.645 32.500 0.026 0.000 0.716 9 K HN 0.257 nan 8.250 nan 0.000 0.444 10 K N 0.189 120.614 120.400 0.042 0.000 2.400 10 K HA 0.338 4.658 4.320 -0.001 0.000 0.246 10 K C -2.692 173.929 176.600 0.035 0.000 0.995 10 K CA -2.108 54.196 56.287 0.028 0.000 0.840 10 K CB 1.785 34.291 32.500 0.010 0.000 1.293 10 K HN -0.160 nan 8.250 nan 0.000 0.445 11 P HA 0.163 nan 4.420 nan 0.000 0.274 11 P C -1.009 176.297 177.300 0.009 0.000 1.246 11 P CA -0.249 62.857 63.100 0.009 0.000 0.795 11 P CB 0.805 32.496 31.700 -0.015 0.000 1.006 12 K N 0.692 121.098 120.400 0.011 0.000 2.480 12 K HA 0.550 4.869 4.320 -0.001 0.000 0.258 12 K C -0.500 176.111 176.600 0.018 0.000 0.990 12 K CA -0.915 55.386 56.287 0.023 0.000 0.857 12 K CB 1.625 34.158 32.500 0.056 0.000 1.384 12 K HN 0.417 nan 8.250 nan 0.000 0.446 13 L N 1.967 123.220 121.223 0.050 0.000 2.295 13 L HA 0.477 4.816 4.340 -0.001 0.000 0.285 13 L C -0.154 176.867 176.870 0.252 0.000 1.035 13 L CA -0.876 54.021 54.840 0.094 0.000 0.806 13 L CB 0.851 42.912 42.059 0.003 0.000 1.214 13 L HN 0.275 nan 8.230 nan 0.000 0.426 14 L N 4.089 125.475 121.223 0.272 0.000 2.270 14 L HA 0.283 4.623 4.340 -0.001 0.000 0.286 14 L C -0.716 176.505 176.870 0.585 0.000 1.059 14 L CA -0.464 54.567 54.840 0.319 0.000 0.839 14 L CB 0.434 42.473 42.059 -0.034 0.000 1.221 14 L HN 0.478 nan 8.230 nan 0.000 0.431 15 Y N 3.773 124.345 120.300 0.452 0.000 2.365 15 Y HA 0.195 4.745 4.550 -0.001 0.000 0.340 15 Y C 0.049 176.026 175.900 0.128 0.000 1.016 15 Y CA -0.374 57.857 58.100 0.219 0.000 1.196 15 Y CB 1.079 39.620 38.460 0.135 0.000 1.167 15 Y HN 0.560 nan 8.280 nan 0.000 0.509 16 C N 6.186 125.116 119.300 -0.617 0.000 2.325 16 C HA 0.237 4.697 4.460 -0.001 0.000 0.347 16 C C 1.691 176.114 174.990 -0.945 0.000 1.263 16 C CA 0.222 58.721 59.018 -0.865 0.000 1.806 16 C CB -0.517 26.770 27.740 -0.754 0.000 2.405 16 C HN 1.064 nan 8.230 nan 0.000 0.537 17 S N 4.027 119.353 115.700 -0.623 0.000 2.500 17 S HA -0.134 4.335 4.470 -0.001 0.000 0.239 17 S C 1.729 176.133 174.600 -0.327 0.000 0.989 17 S CA 1.923 59.916 58.200 -0.344 0.000 0.951 17 S CB -0.472 62.632 63.200 -0.161 0.000 0.759 17 S HN 0.927 nan 8.310 nan 0.000 0.523 18 N N 1.136 119.600 118.700 -0.393 0.000 2.092 18 N HA 0.041 4.781 4.740 -0.001 0.000 0.189 18 N C 1.522 176.914 175.510 -0.197 0.000 1.040 18 N CA 1.892 54.779 53.050 -0.271 0.000 0.845 18 N CB -0.721 37.595 38.487 -0.284 0.000 1.017 18 N HN 0.393 nan 8.380 nan 0.000 0.426 19 G N -2.804 105.882 108.800 -0.191 0.000 3.228 19 G HA2 0.368 4.328 3.960 -0.001 0.000 0.245 19 G HA3 0.368 4.328 3.960 -0.001 0.000 0.245 19 G C 0.634 175.358 174.900 -0.293 0.000 1.051 19 G CA 0.254 45.289 45.100 -0.109 0.000 0.809 19 G HN 0.637 nan 8.290 nan 0.000 0.531 20 G N -0.131 108.382 108.800 -0.478 0.000 2.143 20 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.249 20 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.249 20 G C 0.087 174.525 174.900 -0.770 0.000 0.981 20 G CA 0.234 44.929 45.100 -0.676 0.000 0.665 20 G HN 0.699 nan 8.290 nan 0.000 0.528 21 H N -0.918 117.834 119.070 -0.531 0.000 2.505 21 H HA 0.628 5.184 4.556 -0.000 0.000 0.351 21 H C 0.112 175.199 175.328 -0.402 0.000 1.151 21 H CA -0.006 55.823 56.048 -0.366 0.000 1.339 21 H CB 0.519 30.186 29.762 -0.159 0.000 1.483 21 H HN 0.132 nan 8.280 nan 0.000 0.558 22 F N 1.295 121.355 119.950 0.183 0.000 2.404 22 F HA 0.165 4.692 4.527 -0.001 0.000 0.339 22 F C 0.039 175.933 175.800 0.156 0.000 1.105 22 F CA -0.950 57.161 58.000 0.185 0.000 1.087 22 F CB 0.638 39.735 39.000 0.163 0.000 1.143 22 F HN 0.289 nan 8.300 nan 0.000 0.491 23 L N 4.333 125.749 121.223 0.322 0.000 2.499 23 L HA 0.218 4.557 4.340 -0.001 0.000 0.273 23 L C -0.012 176.929 176.870 0.118 0.000 1.195 23 L CA 0.397 55.331 54.840 0.157 0.000 0.882 23 L CB 0.078 42.137 42.059 -0.000 0.000 1.133 23 L HN 0.697 nan 8.230 nan 0.000 0.483 24 R N 5.463 126.013 120.500 0.082 0.000 2.513 24 R HA 0.572 4.911 4.340 -0.001 0.000 0.301 24 R C -1.413 174.904 176.300 0.029 0.000 0.968 24 R CA -0.611 55.535 56.100 0.077 0.000 0.872 24 R CB 0.956 31.319 30.300 0.105 0.000 1.177 24 R HN 0.731 nan 8.270 nan 0.000 0.444 25 I N 4.683 125.269 120.570 0.026 0.000 2.330 25 I HA 0.231 4.401 4.170 -0.001 0.000 0.286 25 I C -0.167 175.928 176.117 -0.037 0.000 1.025 25 I CA -0.858 60.438 61.300 -0.007 0.000 1.197 25 I CB 1.183 39.170 38.000 -0.021 0.000 1.358 25 I HN 0.505 nan 8.210 nan 0.000 0.467 26 N N 7.748 126.394 118.700 -0.089 0.000 2.482 26 N HA 0.129 4.869 4.740 -0.001 0.000 0.260 26 N C -1.681 173.694 175.510 -0.225 0.000 1.236 26 N CA -1.217 51.695 53.050 -0.231 0.000 0.938 26 N CB 0.798 39.197 38.487 -0.148 0.000 1.128 26 N HN 0.236 nan 8.380 nan 0.000 0.448 27 P HA -0.157 nan 4.420 nan 0.000 0.217 27 P C 0.547 177.801 177.300 -0.075 0.000 1.148 27 P CA 1.355 64.352 63.100 -0.171 0.000 0.828 27 P CB 0.109 31.710 31.700 -0.163 0.000 0.783 28 D N -2.086 118.269 120.400 -0.074 0.000 2.363 28 D HA 0.055 4.695 4.640 -0.001 0.000 0.226 28 D C 1.406 177.706 176.300 -0.001 0.000 1.020 28 D CA 0.736 54.718 54.000 -0.029 0.000 0.892 28 D CB -0.952 39.830 40.800 -0.029 0.000 0.900 28 D HN 0.248 nan 8.370 nan 0.000 0.531 29 G N -0.078 108.724 108.800 0.004 0.000 2.175 29 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.244 29 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.244 29 G C 0.511 175.453 174.900 0.071 0.000 0.982 29 G CA 0.434 45.569 45.100 0.058 0.000 0.641 29 G HN 0.778 nan 8.290 nan 0.000 0.527 30 T N -1.443 113.127 114.554 0.026 0.000 2.882 30 T HA 0.678 5.027 4.350 -0.001 0.000 0.287 30 T C -0.045 174.665 174.700 0.015 0.000 1.014 30 T CA -0.148 61.968 62.100 0.028 0.000 1.049 30 T CB 2.700 71.570 68.868 0.002 0.000 1.001 30 T HN 0.911 nan 8.240 nan 0.000 0.525 31 V N 2.998 122.923 119.914 0.020 0.000 2.638 31 V HA 0.638 4.757 4.120 -0.001 0.000 0.306 31 V C -0.762 175.330 176.094 -0.004 0.000 1.052 31 V CA -0.696 61.607 62.300 0.005 0.000 0.885 31 V CB 1.637 33.463 31.823 0.005 0.000 0.999 31 V HN 1.247 nan 8.190 nan 0.000 0.424 32 D N 2.812 123.209 120.400 -0.005 0.000 3.309 32 D HA 0.651 5.291 4.640 -0.001 0.000 0.335 32 D C -0.192 176.108 176.300 -0.000 0.000 1.393 32 D CA -0.145 53.843 54.000 -0.020 0.000 0.963 32 D CB 1.446 42.227 40.800 -0.030 0.000 1.431 32 D HN 0.771 nan 8.370 nan 0.000 0.583 33 G N -1.786 106.995 108.800 -0.032 0.000 2.619 33 G HA2 0.562 4.522 3.960 -0.001 0.000 0.296 33 G HA3 0.562 4.522 3.960 -0.001 0.000 0.296 33 G C -1.430 173.550 174.900 0.134 0.000 1.334 33 G CA -0.488 44.635 45.100 0.040 0.000 0.934 33 G HN 0.547 nan 8.290 nan 0.000 0.476 34 T N -0.885 113.851 114.554 0.303 0.000 2.923 34 T HA 0.426 4.775 4.350 -0.001 0.000 0.311 34 T C 0.546 175.457 174.700 0.353 0.000 1.183 34 T CA -0.658 61.650 62.100 0.346 0.000 1.020 34 T CB 1.602 70.612 68.868 0.237 0.000 1.165 34 T HN 0.402 nan 8.240 nan 0.000 0.482 35 R N 1.205 121.831 120.500 0.210 0.000 2.317 35 R HA 0.126 4.466 4.340 -0.001 0.000 0.208 35 R C -0.234 176.241 176.300 0.291 0.000 0.914 35 R CA -0.134 56.034 56.100 0.113 0.000 1.060 35 R CB 0.128 30.376 30.300 -0.086 0.000 1.015 35 R HN 0.496 nan 8.270 nan 0.000 0.498 36 D N 1.385 121.939 120.400 0.257 0.000 2.359 36 D HA 0.025 4.664 4.640 -0.001 0.000 0.250 36 D C 0.891 177.274 176.300 0.139 0.000 1.264 36 D CA 0.069 54.176 54.000 0.178 0.000 0.911 36 D CB 0.558 41.428 40.800 0.117 0.000 1.056 36 D HN -0.113 nan 8.370 nan 0.000 0.499 37 R N 1.687 122.248 120.500 0.102 0.000 2.241 37 R HA -0.105 4.234 4.340 -0.001 0.000 0.224 37 R C 1.643 177.863 176.300 -0.135 0.000 1.101 37 R CA 1.168 57.187 56.100 -0.136 0.000 0.995 37 R CB 0.025 30.277 30.300 -0.080 0.000 0.870 37 R HN 0.476 nan 8.270 nan 0.000 0.463 38 S N -0.106 115.565 115.700 -0.048 0.000 2.593 38 S HA -0.038 4.431 4.470 -0.001 0.000 0.217 38 S C 0.524 175.094 174.600 -0.050 0.000 0.966 38 S CA -0.326 57.844 58.200 -0.050 0.000 0.914 38 S CB 0.070 63.258 63.200 -0.020 0.000 0.776 38 S HN 0.106 nan 8.310 nan 0.000 0.523 39 D N 1.482 121.862 120.400 -0.034 0.000 2.443 39 D HA 0.022 4.662 4.640 -0.001 0.000 0.239 39 D C 0.457 176.707 176.300 -0.084 0.000 1.136 39 D CA 0.147 54.140 54.000 -0.011 0.000 0.879 39 D CB 0.837 41.672 40.800 0.058 0.000 1.195 39 D HN 0.239 nan 8.370 nan 0.000 0.443 40 Q N 2.109 121.812 119.800 -0.162 0.000 2.403 40 Q HA -0.034 4.305 4.340 -0.001 0.000 0.203 40 Q C 0.256 175.968 176.000 -0.480 0.000 0.932 40 Q CA 0.514 56.118 55.803 -0.331 0.000 0.945 40 Q CB 0.064 28.555 28.738 -0.411 0.000 1.045 40 Q HN 0.560 nan 8.270 nan 0.000 0.511 41 H N -0.486 118.570 119.070 -0.023 0.000 2.528 41 H HA 0.202 4.758 4.556 -0.001 0.000 0.282 41 H C 1.453 176.768 175.328 -0.021 0.000 1.097 41 H CA -0.059 55.976 56.048 -0.022 0.000 1.121 41 H CB 0.268 30.025 29.762 -0.009 0.000 1.590 41 H HN 0.180 nan 8.280 nan 0.000 0.553 42 I N -2.444 118.139 120.570 0.022 0.000 4.018 42 I HA 0.220 4.390 4.170 -0.001 0.000 0.337 42 I C -0.333 175.760 176.117 -0.040 0.000 1.327 42 I CA -0.337 60.970 61.300 0.012 0.000 1.100 42 I CB 0.356 38.355 38.000 -0.003 0.000 1.025 42 I HN -0.123 nan 8.210 nan 0.000 0.396 43 Q N 2.990 122.750 119.800 -0.067 0.000 2.307 43 Q HA 0.602 4.941 4.340 -0.001 0.000 0.259 43 Q C -0.978 174.987 176.000 -0.058 0.000 0.998 43 Q CA 0.583 56.343 55.803 -0.072 0.000 0.923 43 Q CB 1.419 30.106 28.738 -0.085 0.000 1.196 43 Q HN 0.442 nan 8.270 nan 0.000 0.416 44 L N 2.000 123.192 121.223 -0.051 0.000 2.365 44 L HA 0.514 4.854 4.340 -0.001 0.000 0.273 44 L C -0.433 176.411 176.870 -0.044 0.000 1.000 44 L CA -1.236 53.566 54.840 -0.064 0.000 0.819 44 L CB 1.945 43.952 42.059 -0.087 0.000 1.284 44 L HN 0.418 nan 8.230 nan 0.000 0.418 45 Q N 2.610 122.378 119.800 -0.053 0.000 2.325 45 Q HA 0.587 4.926 4.340 -0.001 0.000 0.262 45 Q C -1.500 174.500 176.000 -0.001 0.000 0.968 45 Q CA -0.300 55.494 55.803 -0.016 0.000 0.877 45 Q CB 1.556 30.275 28.738 -0.031 0.000 1.253 45 Q HN 0.436 nan 8.270 nan 0.000 0.448 46 L N 2.378 123.643 121.223 0.069 0.000 2.360 46 L HA 0.748 5.087 4.340 -0.001 0.000 0.271 46 L C -0.305 176.555 176.870 -0.017 0.000 1.057 46 L CA -0.023 54.859 54.840 0.070 0.000 0.803 46 L CB 1.939 44.125 42.059 0.211 0.000 1.207 46 L HN 0.861 nan 8.230 nan 0.000 0.445 47 S N 0.471 116.048 115.700 -0.206 0.000 2.541 47 S HA 0.904 5.374 4.470 -0.001 0.000 0.271 47 S C -0.930 173.327 174.600 -0.571 0.000 1.133 47 S CA -0.804 57.181 58.200 -0.358 0.000 0.876 47 S CB 1.703 64.873 63.200 -0.050 0.000 1.105 47 S HN 0.770 nan 8.310 nan 0.000 0.470 48 A N 1.349 123.781 122.820 -0.646 0.000 2.260 48 A HA 0.649 4.968 4.320 -0.001 0.000 0.308 48 A C 0.801 178.239 177.584 -0.242 0.000 1.254 48 A CA -0.552 51.215 52.037 -0.451 0.000 0.874 48 A CB 0.308 19.120 19.000 -0.314 0.000 1.153 48 A HN 0.845 nan 8.150 nan 0.000 0.527 49 E N 1.075 121.116 120.200 -0.265 0.000 2.140 49 E HA 0.114 4.463 4.350 -0.001 0.000 0.191 49 E C 0.045 176.573 176.600 -0.121 0.000 0.973 49 E CA 0.905 57.163 56.400 -0.237 0.000 0.829 49 E CB 0.415 29.870 29.700 -0.407 0.000 0.781 49 E HN 0.583 nan 8.360 nan 0.000 0.466 50 S N -0.813 114.836 115.700 -0.085 0.000 2.638 50 S HA 0.322 4.792 4.470 -0.001 0.000 0.274 50 S C -0.706 173.917 174.600 0.039 0.000 1.157 50 S CA -0.743 57.449 58.200 -0.013 0.000 0.826 50 S CB 2.282 65.477 63.200 -0.008 0.000 1.139 50 S HN -0.121 nan 8.310 nan 0.000 0.474 51 V N 2.278 122.253 119.914 0.101 0.000 2.540 51 V HA 0.368 4.488 4.120 -0.001 0.000 0.297 51 V C 1.489 177.698 176.094 0.192 0.000 1.024 51 V CA 1.599 63.996 62.300 0.161 0.000 1.105 51 V CB -0.167 31.797 31.823 0.234 0.000 0.938 51 V HN 1.404 nan 8.190 nan 0.000 0.482 52 G N 3.899 112.762 108.800 0.105 0.000 2.179 52 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.260 52 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.260 52 G C -0.000 174.954 174.900 0.090 0.000 0.977 52 G CA 0.238 45.369 45.100 0.051 0.000 0.641 52 G HN 0.698 nan 8.290 nan 0.000 0.533 53 E N -0.131 120.104 120.200 0.059 0.000 2.176 53 E HA 0.574 4.923 4.350 -0.001 0.000 0.267 53 E C 0.059 176.623 176.600 -0.060 0.000 0.893 53 E CA -0.468 55.941 56.400 0.015 0.000 0.761 53 E CB 2.655 32.333 29.700 -0.038 0.000 1.133 53 E HN 0.747 nan 8.360 nan 0.000 0.409 54 V N 0.003 119.922 119.914 0.007 0.000 3.040 54 V HA 0.565 4.684 4.120 -0.001 0.000 0.312 54 V C -1.299 174.823 176.094 0.048 0.000 1.115 54 V CA -0.873 61.398 62.300 -0.048 0.000 0.998 54 V CB 1.266 33.132 31.823 0.073 0.000 1.042 54 V HN 0.474 nan 8.190 nan 0.000 0.433 55 Y N 1.459 121.803 120.300 0.074 0.000 2.457 55 Y HA 0.775 5.325 4.550 -0.001 0.000 0.333 55 Y C 0.140 176.079 175.900 0.065 0.000 1.119 55 Y CA -1.750 56.446 58.100 0.160 0.000 1.143 55 Y CB 1.809 40.405 38.460 0.226 0.000 1.230 55 Y HN 0.583 nan 8.280 nan 0.000 0.469 56 I N 3.092 123.798 120.570 0.227 0.000 2.439 56 I HA 0.330 4.500 4.170 -0.001 0.000 0.283 56 I C -0.601 175.466 176.117 -0.083 0.000 1.023 56 I CA -0.673 60.613 61.300 -0.023 0.000 1.100 56 I CB 1.426 39.297 38.000 -0.216 0.000 1.238 56 I HN 0.374 nan 8.210 nan 0.000 0.445 57 K N 4.252 124.555 120.400 -0.162 0.000 2.316 57 K HA 0.461 4.781 4.320 -0.001 0.000 0.251 57 K C -0.362 176.118 176.600 -0.199 0.000 0.934 57 K CA -0.463 55.642 56.287 -0.303 0.000 0.802 57 K CB 2.118 34.305 32.500 -0.520 0.000 1.171 57 K HN 0.521 nan 8.250 nan 0.000 0.426 58 S N 1.641 117.236 115.700 -0.175 0.000 2.510 58 S HA -0.002 4.467 4.470 -0.001 0.000 0.279 58 S C 1.215 175.755 174.600 -0.100 0.000 1.284 58 S CA 0.033 58.176 58.200 -0.095 0.000 1.059 58 S CB 0.644 63.822 63.200 -0.038 0.000 0.901 58 S HN 0.723 nan 8.310 nan 0.000 0.491 59 T N 1.904 116.411 114.554 -0.079 0.000 3.023 59 T HA 0.003 4.352 4.350 -0.001 0.000 0.266 59 T C 1.414 176.078 174.700 -0.060 0.000 1.093 59 T CA 0.975 63.031 62.100 -0.073 0.000 1.129 59 T CB -0.274 68.555 68.868 -0.064 0.000 0.899 59 T HN 0.644 nan 8.240 nan 0.000 0.491 60 E N 2.069 122.237 120.200 -0.053 0.000 2.112 60 E HA -0.057 4.292 4.350 -0.001 0.000 0.190 60 E C 2.147 178.750 176.600 0.005 0.000 0.979 60 E CA 1.683 58.055 56.400 -0.047 0.000 0.814 60 E CB -0.278 29.352 29.700 -0.115 0.000 0.762 60 E HN 0.749 nan 8.360 nan 0.000 0.460 61 T N -5.083 109.487 114.554 0.027 0.000 2.975 61 T HA 0.360 4.709 4.350 -0.001 0.000 0.257 61 T C 1.490 176.183 174.700 -0.011 0.000 1.003 61 T CA 0.452 62.571 62.100 0.031 0.000 0.932 61 T CB 0.620 69.527 68.868 0.066 0.000 1.087 61 T HN 0.273 nan 8.240 nan 0.000 0.512 62 G N 1.500 110.264 108.800 -0.060 0.000 2.179 62 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.260 62 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.260 62 G C -0.067 174.732 174.900 -0.167 0.000 0.977 62 G CA 0.177 45.207 45.100 -0.117 0.000 0.641 62 G HN 0.704 nan 8.290 nan 0.000 0.533 63 Q N -0.535 119.206 119.800 -0.097 0.000 2.373 63 Q HA 0.484 4.824 4.340 -0.001 0.000 0.255 63 Q C -0.502 175.406 176.000 -0.153 0.000 0.980 63 Q CA -0.065 55.712 55.803 -0.045 0.000 0.882 63 Q CB 0.549 29.288 28.738 0.001 0.000 1.249 63 Q HN 0.427 nan 8.270 nan 0.000 0.438 64 Y N 0.971 121.210 120.300 -0.101 0.000 2.323 64 Y HA 0.235 4.784 4.550 -0.001 0.000 0.331 64 Y C -0.000 175.822 175.900 -0.130 0.000 1.092 64 Y CA -0.866 57.160 58.100 -0.124 0.000 1.150 64 Y CB 0.729 39.072 38.460 -0.195 0.000 1.200 64 Y HN 0.507 nan 8.280 nan 0.000 0.472 65 L N 3.365 124.612 121.223 0.041 0.000 2.453 65 L HA 0.556 4.896 4.340 -0.001 0.000 0.272 65 L C -0.206 176.732 176.870 0.113 0.000 1.182 65 L CA 0.325 55.157 54.840 -0.014 0.000 0.858 65 L CB -0.127 41.861 42.059 -0.119 0.000 1.120 65 L HN 0.744 nan 8.230 nan 0.000 0.474 66 A N 6.114 128.869 122.820 -0.108 0.000 2.587 66 A HA 0.698 5.017 4.320 -0.001 0.000 0.293 66 A C -1.204 176.379 177.584 -0.003 0.000 1.087 66 A CA -0.676 51.267 52.037 -0.157 0.000 0.692 66 A CB 1.357 19.884 19.000 -0.787 0.000 1.291 66 A HN 0.768 nan 8.150 nan 0.000 0.407 67 M N 2.439 122.179 119.600 0.233 0.000 2.181 67 M HA 0.433 4.913 4.480 -0.001 0.000 0.323 67 M C -0.799 175.769 176.300 0.447 0.000 1.004 67 M CA -0.594 54.924 55.300 0.363 0.000 0.941 67 M CB 1.119 33.969 32.600 0.417 0.000 1.579 67 M HN 0.948 nan 8.290 nan 0.000 0.427 68 D N 2.075 122.754 120.400 0.465 0.000 2.414 68 D HA 0.052 4.692 4.640 -0.001 0.000 0.251 68 D C 0.730 177.206 176.300 0.294 0.000 1.252 68 D CA -0.229 53.981 54.000 0.350 0.000 0.999 68 D CB 0.364 41.241 40.800 0.128 0.000 1.093 68 D HN 0.593 nan 8.370 nan 0.000 0.515 69 T N -1.657 113.043 114.554 0.243 0.000 2.929 69 T HA -0.125 4.225 4.350 -0.001 0.000 0.271 69 T C 0.493 175.325 174.700 0.220 0.000 1.085 69 T CA 1.135 63.391 62.100 0.259 0.000 1.125 69 T CB -0.403 68.577 68.868 0.187 0.000 0.874 69 T HN 0.332 nan 8.240 nan 0.000 0.494 70 D N -0.392 120.072 120.400 0.107 0.000 2.368 70 D HA 0.291 4.930 4.640 -0.001 0.000 0.218 70 D C 1.355 177.520 176.300 -0.225 0.000 1.112 70 D CA 0.600 54.605 54.000 0.008 0.000 0.834 70 D CB 0.287 41.081 40.800 -0.010 0.000 0.953 70 D HN 0.514 nan 8.370 nan 0.000 0.505 71 G N 1.009 109.643 108.800 -0.277 0.000 2.157 71 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.248 71 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.248 71 G C 0.249 175.017 174.900 -0.220 0.000 0.979 71 G CA -0.183 44.566 45.100 -0.586 0.000 0.650 71 G HN 0.323 nan 8.290 nan 0.000 0.529 72 L N 0.748 121.943 121.223 -0.047 0.000 2.312 72 L HA 0.551 4.890 4.340 -0.001 0.000 0.281 72 L C 1.103 178.070 176.870 0.162 0.000 1.070 72 L CA -0.967 53.888 54.840 0.025 0.000 0.805 72 L CB 1.265 43.337 42.059 0.022 0.000 1.174 72 L HN 0.024 nan 8.230 nan 0.000 0.434 73 L N 3.957 125.258 121.223 0.129 0.000 2.426 73 L HA 0.256 4.595 4.340 -0.001 0.000 0.271 73 L C -0.512 176.492 176.870 0.222 0.000 1.169 73 L CA -0.033 54.901 54.840 0.157 0.000 0.836 73 L CB 0.328 42.426 42.059 0.065 0.000 1.112 73 L HN 0.510 nan 8.230 nan 0.000 0.465 74 Y N 0.454 120.797 120.300 0.071 0.000 2.655 74 Y HA 0.755 5.304 4.550 -0.001 0.000 0.336 74 Y C -0.226 175.712 175.900 0.063 0.000 1.154 74 Y CA -1.504 56.626 58.100 0.050 0.000 1.055 74 Y CB 1.224 39.711 38.460 0.045 0.000 1.295 74 Y HN 0.443 nan 8.280 nan 0.000 0.465 75 G N 0.986 109.856 108.800 0.117 0.000 2.319 75 G HA2 0.449 4.409 3.960 -0.001 0.000 0.308 75 G HA3 0.449 4.409 3.960 -0.001 0.000 0.308 75 G C -1.170 173.808 174.900 0.129 0.000 1.117 75 G CA -0.597 44.516 45.100 0.022 0.000 0.903 75 G HN 0.680 nan 8.290 nan 0.000 0.436 76 S N 1.194 116.907 115.700 0.022 0.000 2.489 76 S HA 0.244 4.714 4.470 -0.001 0.000 0.291 76 S C 1.108 175.805 174.600 0.161 0.000 1.151 76 S CA -0.687 57.608 58.200 0.157 0.000 1.082 76 S CB 1.427 64.659 63.200 0.054 0.000 1.019 76 S HN 0.551 nan 8.310 nan 0.000 0.492 77 Q N 1.735 121.618 119.800 0.138 0.000 2.230 77 Q HA 0.034 4.374 4.340 -0.001 0.000 0.202 77 Q C 0.758 176.826 176.000 0.114 0.000 0.963 77 Q CA 0.878 56.752 55.803 0.119 0.000 0.866 77 Q CB -0.157 28.628 28.738 0.077 0.000 0.931 77 Q HN 0.873 nan 8.270 nan 0.000 0.452 78 T N -1.314 113.245 114.554 0.009 0.000 2.906 78 T HA 0.512 4.861 4.350 -0.001 0.000 0.295 78 T C -2.842 171.573 174.700 -0.476 0.000 1.061 78 T CA -2.191 59.814 62.100 -0.160 0.000 1.000 78 T CB 2.665 71.474 68.868 -0.098 0.000 1.103 78 T HN -0.169 nan 8.240 nan 0.000 0.486 79 P HA 0.298 nan 4.420 nan 0.000 0.276 79 P C -1.169 175.882 177.300 -0.415 0.000 1.235 79 P CA -0.219 62.254 63.100 -1.045 0.000 0.772 79 P CB 0.581 31.499 31.700 -1.303 0.000 0.871 80 N N 0.698 119.244 118.700 -0.256 0.000 3.157 80 N HA 0.161 4.900 4.740 -0.001 0.000 0.291 80 N C 0.576 176.066 175.510 -0.034 0.000 1.515 80 N CA -0.836 52.158 53.050 -0.094 0.000 0.807 80 N CB 0.334 38.795 38.487 -0.043 0.000 1.672 80 N HN 0.176 nan 8.380 nan 0.000 0.592 81 E N -0.459 119.726 120.200 -0.025 0.000 2.265 81 E HA -0.125 4.224 4.350 -0.001 0.000 0.196 81 E C 0.233 176.790 176.600 -0.071 0.000 0.996 81 E CA 0.962 57.336 56.400 -0.044 0.000 0.832 81 E CB -0.108 29.557 29.700 -0.059 0.000 0.756 81 E HN 0.603 nan 8.360 nan 0.000 0.491 82 E N -0.401 119.781 120.200 -0.029 0.000 2.511 82 E HA -0.060 4.290 4.350 -0.001 0.000 0.196 82 E C 1.263 177.781 176.600 -0.137 0.000 1.066 82 E CA 0.142 56.528 56.400 -0.023 0.000 0.871 82 E CB 0.146 29.939 29.700 0.154 0.000 0.863 82 E HN 0.256 nan 8.360 nan 0.000 0.520 83 C N 0.614 119.857 119.300 -0.095 0.000 2.799 83 C HA 0.242 4.701 4.460 -0.001 0.000 0.267 83 C C 0.917 175.939 174.990 0.053 0.000 1.257 83 C CA -0.487 58.541 59.018 0.016 0.000 1.702 83 C CB -0.573 27.186 27.740 0.032 0.000 1.934 83 C HN 0.257 nan 8.230 nan 0.000 0.594 84 L N 1.116 122.233 121.223 -0.177 0.000 2.292 84 L HA 0.481 4.820 4.340 -0.001 0.000 0.284 84 L C -0.747 175.831 176.870 -0.487 0.000 1.065 84 L CA 0.129 54.859 54.840 -0.183 0.000 0.806 84 L CB 0.687 42.655 42.059 -0.152 0.000 1.175 84 L HN 0.128 nan 8.230 nan 0.000 0.431 85 F N 2.753 122.749 119.950 0.078 0.000 2.551 85 F HA 0.465 4.992 4.527 -0.000 0.000 0.316 85 F C -0.188 175.677 175.800 0.109 0.000 1.089 85 F CA -0.692 57.381 58.000 0.121 0.000 0.915 85 F CB 1.709 40.838 39.000 0.215 0.000 1.186 85 F HN 0.145 nan 8.300 nan 0.000 0.456 86 L N 2.452 123.822 121.223 0.245 0.000 2.283 86 L HA 0.321 4.660 4.340 -0.001 0.000 0.287 86 L C 0.071 177.015 176.870 0.124 0.000 1.073 86 L CA -0.244 54.685 54.840 0.150 0.000 0.822 86 L CB 0.766 42.883 42.059 0.095 0.000 1.186 86 L HN 0.641 nan 8.230 nan 0.000 0.436 87 E N 5.214 125.462 120.200 0.081 0.000 2.130 87 E HA 0.303 4.652 4.350 -0.001 0.000 0.284 87 E C -0.787 175.738 176.600 -0.125 0.000 1.018 87 E CA -0.663 55.666 56.400 -0.119 0.000 0.817 87 E CB 0.692 30.430 29.700 0.062 0.000 1.078 87 E HN 0.442 nan 8.360 nan 0.000 0.396 88 R N 3.137 123.540 120.500 -0.163 0.000 2.837 88 R HA 0.384 4.724 4.340 -0.001 0.000 0.271 88 R C -0.759 175.518 176.300 -0.039 0.000 0.993 88 R CA -1.146 54.915 56.100 -0.066 0.000 0.931 88 R CB 1.077 31.407 30.300 0.049 0.000 1.206 88 R HN 0.537 nan 8.270 nan 0.000 0.474 89 L N 1.162 122.379 121.223 -0.010 0.000 2.417 89 L HA 0.324 4.663 4.340 -0.001 0.000 0.268 89 L C -0.317 176.615 176.870 0.105 0.000 1.158 89 L CA 0.348 55.206 54.840 0.031 0.000 0.819 89 L CB 0.628 42.694 42.059 0.012 0.000 1.112 89 L HN 0.579 nan 8.230 nan 0.000 0.458 90 E N 2.334 122.628 120.200 0.157 0.000 2.331 90 E HA 0.318 4.667 4.350 -0.001 0.000 0.275 90 E C -0.857 175.898 176.600 0.259 0.000 0.895 90 E CA -0.306 56.220 56.400 0.211 0.000 0.753 90 E CB 1.195 31.032 29.700 0.228 0.000 1.216 90 E HN 0.601 nan 8.360 nan 0.000 0.434 91 E N 2.652 122.978 120.200 0.210 0.000 2.440 91 E HA -0.329 4.020 4.350 -0.001 0.000 0.246 91 E C -0.702 176.003 176.600 0.173 0.000 1.165 91 E CA 0.784 57.308 56.400 0.207 0.000 0.726 91 E CB -1.617 28.262 29.700 0.298 0.000 1.271 91 E HN 0.789 nan 8.360 nan 0.000 0.397 92 N N -1.872 116.904 118.700 0.128 0.000 2.708 92 N HA -0.279 4.461 4.740 -0.001 0.000 0.249 92 N C 0.273 175.853 175.510 0.117 0.000 1.097 92 N CA 1.616 54.720 53.050 0.090 0.000 0.710 92 N CB -0.794 37.727 38.487 0.057 0.000 1.032 92 N HN 0.662 nan 8.380 nan 0.000 0.551 93 H N -2.926 116.115 119.070 -0.048 0.000 1.943 93 H HA 0.212 4.768 4.556 -0.001 0.000 0.139 93 H C -0.499 174.703 175.328 -0.210 0.000 0.981 93 H CA 0.174 56.101 56.048 -0.202 0.000 0.749 93 H CB 0.175 29.688 29.762 -0.415 0.000 0.643 93 H HN 0.175 nan 8.280 nan 0.000 0.334 94 Y N 1.074 121.354 120.300 -0.033 0.000 2.334 94 Y HA 0.400 4.950 4.550 -0.001 0.000 0.325 94 Y C 0.174 176.067 175.900 -0.012 0.000 1.308 94 Y CA -0.633 57.430 58.100 -0.061 0.000 1.389 94 Y CB 0.545 39.026 38.460 0.034 0.000 1.328 94 Y HN 0.176 nan 8.280 nan 0.000 0.532 95 N N 0.004 118.839 118.700 0.226 0.000 2.399 95 N HA 0.422 5.161 4.740 -0.001 0.000 0.295 95 N C -0.912 174.653 175.510 0.092 0.000 1.048 95 N CA -0.641 52.453 53.050 0.072 0.000 0.886 95 N CB 1.544 40.078 38.487 0.078 0.000 1.185 95 N HN 0.628 nan 8.380 nan 0.000 0.487 96 T N -1.527 112.962 114.554 -0.109 0.000 2.924 96 T HA 0.632 4.982 4.350 -0.001 0.000 0.291 96 T C -1.199 173.271 174.700 -0.382 0.000 1.045 96 T CA -0.621 61.495 62.100 0.027 0.000 1.015 96 T CB 0.928 69.948 68.868 0.254 0.000 1.103 96 T HN 0.280 nan 8.240 nan 0.000 0.496 97 Y N 0.481 120.947 120.300 0.277 0.000 2.327 97 Y HA 0.558 5.108 4.550 -0.001 0.000 0.325 97 Y C -0.198 175.853 175.900 0.252 0.000 0.999 97 Y CA -1.133 57.077 58.100 0.183 0.000 1.195 97 Y CB 1.245 39.651 38.460 -0.090 0.000 1.132 97 Y HN 0.589 nan 8.280 nan 0.000 0.455 98 I N 2.154 122.870 120.570 0.243 0.000 2.392 98 I HA 0.224 4.394 4.170 -0.001 0.000 0.295 98 I C 0.412 176.673 176.117 0.240 0.000 0.985 98 I CA -0.813 60.500 61.300 0.021 0.000 1.221 98 I CB 1.682 39.512 38.000 -0.285 0.000 1.366 98 I HN 0.533 nan 8.210 nan 0.000 0.467 99 S N 5.821 121.660 115.700 0.231 0.000 2.555 99 S HA -0.031 4.438 4.470 -0.001 0.000 0.293 99 S C 1.209 175.751 174.600 -0.098 0.000 1.248 99 S CA -0.059 58.155 58.200 0.023 0.000 1.096 99 S CB 0.321 63.668 63.200 0.245 0.000 0.881 99 S HN 0.753 nan 8.310 nan 0.000 0.498 100 K N 4.092 124.363 120.400 -0.214 0.000 2.057 100 K HA -0.158 4.162 4.320 -0.001 0.000 0.207 100 K C 2.001 178.482 176.600 -0.199 0.000 1.049 100 K CA 1.613 57.803 56.287 -0.161 0.000 0.931 100 K CB -0.227 32.180 32.500 -0.155 0.000 0.714 100 K HN 0.603 nan 8.250 nan 0.000 0.440 101 K N 0.268 120.511 120.400 -0.262 0.000 2.103 101 K HA -0.151 4.168 4.320 -0.001 0.000 0.207 101 K C 0.800 177.028 176.600 -0.620 0.000 1.048 101 K CA 1.592 57.635 56.287 -0.407 0.000 0.930 101 K CB -0.005 32.232 32.500 -0.438 0.000 0.716 101 K HN 0.353 nan 8.250 nan 0.000 0.444 102 H N -1.047 117.890 119.070 -0.221 0.000 2.475 102 H HA 0.359 4.915 4.556 -0.001 0.000 0.276 102 H C 0.940 176.061 175.328 -0.345 0.000 1.126 102 H CA 0.419 56.222 56.048 -0.409 0.000 1.023 102 H CB 0.650 30.014 29.762 -0.663 0.000 1.669 102 H HN 0.273 nan 8.280 nan 0.000 0.573 103 A N 1.549 124.268 122.820 -0.170 0.000 1.978 103 A HA -0.200 4.120 4.320 -0.001 0.000 0.220 103 A C 2.312 179.827 177.584 -0.116 0.000 1.170 103 A CA 1.676 53.636 52.037 -0.129 0.000 0.636 103 A CB -0.022 18.922 19.000 -0.093 0.000 0.810 103 A HN 0.406 nan 8.150 nan 0.000 0.448 104 E N 0.852 120.973 120.200 -0.131 0.000 2.268 104 E HA -0.164 4.186 4.350 -0.001 0.000 0.195 104 E C 1.150 177.695 176.600 -0.091 0.000 0.995 104 E CA 1.377 57.723 56.400 -0.090 0.000 0.836 104 E CB -0.397 29.247 29.700 -0.094 0.000 0.763 104 E HN 0.671 nan 8.360 nan 0.000 0.491 105 K N 0.346 120.628 120.400 -0.196 0.000 2.374 105 K HA 0.086 4.406 4.320 -0.001 0.000 0.196 105 K C -0.293 176.308 176.600 0.001 0.000 1.023 105 K CA 0.082 56.248 56.287 -0.200 0.000 1.103 105 K CB 0.046 32.148 32.500 -0.663 0.000 0.848 105 K HN -0.047 nan 8.250 nan 0.000 0.528 106 N N 0.626 119.314 118.700 -0.019 0.000 2.727 106 N HA -0.155 4.584 4.740 -0.001 0.000 0.251 106 N C -1.650 173.971 175.510 0.185 0.000 1.040 106 N CA 0.735 53.786 53.050 0.001 0.000 0.712 106 N CB -1.228 37.382 38.487 0.205 0.000 0.912 106 N HN 0.241 nan 8.380 nan 0.000 0.545 107 W N 0.696 121.924 121.300 -0.121 0.000 2.335 107 W HA 0.523 5.183 4.660 -0.001 0.000 0.307 107 W C 0.346 176.825 176.519 -0.066 0.000 1.117 107 W CA -0.570 56.782 57.345 0.011 0.000 1.228 107 W CB -0.144 29.346 29.460 0.050 0.000 1.240 107 W HN -0.003 nan 8.180 nan 0.000 0.468 108 F N 1.275 121.371 119.950 0.243 0.000 2.523 108 F HA 0.507 5.034 4.527 -0.001 0.000 0.329 108 F C 0.357 176.264 175.800 0.178 0.000 1.061 108 F CA -1.390 56.725 58.000 0.191 0.000 0.967 108 F CB 0.674 39.720 39.000 0.076 0.000 1.218 108 F HN -0.274 nan 8.300 nan 0.000 0.480 109 V N 1.515 121.669 119.914 0.401 0.000 2.555 109 V HA 0.631 4.751 4.120 -0.001 0.000 0.286 109 V C 0.357 176.662 176.094 0.351 0.000 1.044 109 V CA 0.010 62.436 62.300 0.210 0.000 1.026 109 V CB 0.505 32.282 31.823 -0.076 0.000 0.981 109 V HN 0.889 nan 8.190 nan 0.000 0.480 110 G N 4.289 113.240 108.800 0.251 0.000 2.720 110 G HA2 0.661 4.620 3.960 -0.001 0.000 0.295 110 G HA3 0.661 4.620 3.960 -0.001 0.000 0.295 110 G C -1.788 173.169 174.900 0.094 0.000 1.437 110 G CA -0.698 44.518 45.100 0.193 0.000 0.886 110 G HN 0.571 nan 8.290 nan 0.000 0.509 111 L N 0.988 122.199 121.223 -0.019 0.000 2.365 111 L HA 0.505 4.845 4.340 -0.001 0.000 0.273 111 L C 0.310 177.088 176.870 -0.153 0.000 1.000 111 L CA -0.931 53.861 54.840 -0.080 0.000 0.819 111 L CB 2.420 44.435 42.059 -0.073 0.000 1.284 111 L HN 0.421 nan 8.230 nan 0.000 0.418 112 K N 1.495 121.806 120.400 -0.148 0.000 2.120 112 K HA 0.224 4.544 4.320 -0.001 0.000 0.245 112 K C 0.621 177.142 176.600 -0.132 0.000 1.024 112 K CA -0.522 55.682 56.287 -0.139 0.000 0.906 112 K CB 0.981 33.410 32.500 -0.118 0.000 1.051 112 K HN 0.410 nan 8.250 nan 0.000 0.491 113 K N 0.942 121.291 120.400 -0.086 0.000 2.209 113 K HA -0.156 4.164 4.320 -0.001 0.000 0.204 113 K C 1.157 177.783 176.600 0.043 0.000 1.048 113 K CA 1.520 57.796 56.287 -0.018 0.000 0.940 113 K CB -0.162 32.321 32.500 -0.029 0.000 0.729 113 K HN 0.504 nan 8.250 nan 0.000 0.451 114 N N -0.316 118.349 118.700 -0.059 0.000 2.383 114 N HA 0.015 4.755 4.740 -0.001 0.000 0.192 114 N C 0.888 176.236 175.510 -0.269 0.000 1.141 114 N CA 0.808 53.818 53.050 -0.067 0.000 0.851 114 N CB 0.589 39.044 38.487 -0.054 0.000 0.976 114 N HN 0.209 nan 8.380 nan 0.000 0.465 115 G N -0.616 107.792 108.800 -0.653 0.000 2.175 115 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.244 115 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.244 115 G C 0.022 174.680 174.900 -0.402 0.000 0.982 115 G CA 0.383 44.882 45.100 -1.002 0.000 0.641 115 G HN 0.864 nan 8.290 nan 0.000 0.527 116 S N -0.725 114.826 115.700 -0.248 0.000 2.585 116 S HA 0.664 5.133 4.470 -0.001 0.000 0.277 116 S C 0.615 175.145 174.600 -0.117 0.000 1.241 116 S CA -0.243 57.872 58.200 -0.142 0.000 1.041 116 S CB 1.961 65.101 63.200 -0.101 0.000 0.987 116 S HN 0.752 nan 8.310 nan 0.000 0.512 117 C N 2.613 121.868 119.300 -0.074 0.000 2.604 117 C HA 0.402 4.862 4.460 -0.001 0.000 0.396 117 C C 1.022 175.980 174.990 -0.054 0.000 1.282 117 C CA -0.588 58.403 59.018 -0.046 0.000 2.292 117 C CB -0.218 27.511 27.740 -0.019 0.000 2.633 117 C HN 0.832 nan 8.230 nan 0.000 0.620 118 K N 1.425 121.797 120.400 -0.047 0.000 2.144 118 K HA 0.334 4.653 4.320 -0.001 0.000 0.270 118 K C 0.147 176.695 176.600 -0.086 0.000 1.005 118 K CA -0.312 55.933 56.287 -0.070 0.000 0.932 118 K CB 0.772 33.228 32.500 -0.075 0.000 1.021 118 K HN 0.585 nan 8.250 nan 0.000 0.462 119 R N 0.619 121.040 120.500 -0.131 0.000 2.441 119 R HA 0.043 4.382 4.340 -0.001 0.000 0.284 119 R C 1.348 177.444 176.300 -0.339 0.000 1.070 119 R CA 0.199 56.169 56.100 -0.216 0.000 1.047 119 R CB 0.753 30.926 30.300 -0.213 0.000 1.016 119 R HN 0.904 nan 8.270 nan 0.000 0.477 120 G N 4.606 113.064 108.800 -0.569 0.000 2.574 120 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.220 120 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.220 120 G C -1.061 173.276 174.900 -0.938 0.000 1.173 120 G CA 0.567 45.140 45.100 -0.877 0.000 0.772 120 G HN 0.573 nan 8.290 nan 0.000 0.585 121 P HA -0.038 nan 4.420 nan 0.000 0.221 121 P C 1.619 178.886 177.300 -0.056 0.000 1.145 121 P CA 0.788 63.715 63.100 -0.287 0.000 0.795 121 P CB 0.125 31.725 31.700 -0.167 0.000 0.775 122 R N -0.997 119.432 120.500 -0.117 0.000 2.310 122 R HA 0.139 4.478 4.340 -0.001 0.000 0.202 122 R C 0.977 177.256 176.300 -0.036 0.000 0.933 122 R CA 0.466 56.548 56.100 -0.030 0.000 1.054 122 R CB -1.411 28.848 30.300 -0.069 0.000 0.985 122 R HN 0.294 nan 8.270 nan 0.000 0.489 123 T N -0.196 114.348 114.554 -0.017 0.000 2.934 123 T HA 0.526 4.876 4.350 -0.001 0.000 0.283 123 T C 0.078 174.834 174.700 0.092 0.000 1.005 123 T CA -0.586 61.477 62.100 -0.061 0.000 1.041 123 T CB 1.712 70.649 68.868 0.115 0.000 1.042 123 T HN 0.433 nan 8.240 nan 0.000 0.505 124 H N -1.188 117.887 119.070 0.009 0.000 2.969 124 H HA 0.215 4.770 4.556 -0.001 0.000 0.304 124 H C -1.657 173.560 175.328 -0.185 0.000 1.400 124 H CA -1.001 55.098 56.048 0.084 0.000 1.182 124 H CB -0.098 29.749 29.762 0.143 0.000 1.865 124 H HN 0.554 nan 8.280 nan 0.000 0.512 125 Y N 0.499 120.924 120.300 0.209 0.000 2.702 125 Y HA 0.244 4.793 4.550 -0.001 0.000 0.336 125 Y C 1.849 177.799 175.900 0.083 0.000 1.235 125 Y CA 2.821 60.949 58.100 0.046 0.000 1.492 125 Y CB 0.303 38.881 38.460 0.197 0.000 1.308 125 Y HN 1.061 nan 8.280 nan 0.000 0.589 126 G N 1.260 110.160 108.800 0.166 0.000 2.234 126 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.235 126 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.235 126 G C 0.147 175.041 174.900 -0.009 0.000 0.997 126 G CA -0.142 45.020 45.100 0.104 0.000 0.623 126 G HN 0.554 nan 8.290 nan 0.000 0.514 127 Q N 0.043 119.757 119.800 -0.144 0.000 2.368 127 Q HA 0.485 4.824 4.340 -0.001 0.000 0.237 127 Q C 0.962 176.808 176.000 -0.257 0.000 0.987 127 Q CA -0.465 55.196 55.803 -0.237 0.000 0.896 127 Q CB 0.699 29.188 28.738 -0.414 0.000 1.241 127 Q HN 0.036 nan 8.270 nan 0.000 0.485 128 K N 0.683 120.939 120.400 -0.240 0.000 2.305 128 K HA 0.020 4.340 4.320 -0.001 0.000 0.199 128 K C 1.609 177.994 176.600 -0.357 0.000 1.047 128 K CA 0.771 56.885 56.287 -0.289 0.000 0.976 128 K CB -0.220 32.145 32.500 -0.225 0.000 0.765 128 K HN 0.647 nan 8.250 nan 0.000 0.474 129 A N 1.816 124.446 122.820 -0.318 0.000 2.019 129 A HA -0.092 4.227 4.320 -0.001 0.000 0.219 129 A C 1.980 179.352 177.584 -0.352 0.000 1.164 129 A CA 1.127 52.973 52.037 -0.319 0.000 0.644 129 A CB -0.690 18.168 19.000 -0.236 0.000 0.805 129 A HN 0.433 nan 8.150 nan 0.000 0.449 130 I N -3.155 117.211 120.570 -0.340 0.000 3.793 130 I HA 0.283 4.452 4.170 -0.001 0.000 0.315 130 I C -0.233 175.783 176.117 -0.169 0.000 1.275 130 I CA -0.125 61.054 61.300 -0.202 0.000 1.214 130 I CB -0.113 37.615 38.000 -0.454 0.000 1.018 130 I HN -0.012 nan 8.210 nan 0.000 0.439 131 L N 2.077 123.032 121.223 -0.448 0.000 2.265 131 L HA 0.459 4.799 4.340 -0.001 0.000 0.288 131 L C -0.927 175.639 176.870 -0.506 0.000 1.058 131 L CA -0.182 54.394 54.840 -0.440 0.000 0.809 131 L CB 0.599 42.136 42.059 -0.870 0.000 1.179 131 L HN 0.018 nan 8.230 nan 0.000 0.429 132 F N 3.338 123.345 119.950 0.094 0.000 2.561 132 F HA 0.637 5.163 4.527 -0.001 0.000 0.321 132 F C -0.176 175.805 175.800 0.302 0.000 1.065 132 F CA -0.684 57.434 58.000 0.198 0.000 0.934 132 F CB 1.902 41.050 39.000 0.248 0.000 1.215 132 F HN 0.165 nan 8.300 nan 0.000 0.471 133 L N 4.034 125.564 121.223 0.512 0.000 2.376 133 L HA 0.448 4.788 4.340 -0.001 0.000 0.275 133 L C -2.557 174.508 176.870 0.325 0.000 0.987 133 L CA -1.975 53.067 54.840 0.338 0.000 0.828 133 L CB 2.314 44.542 42.059 0.282 0.000 1.249 133 L HN 0.281 nan 8.230 nan 0.000 0.409 134 P HA 0.223 nan 4.420 nan 0.000 0.280 134 P C -0.984 176.394 177.300 0.131 0.000 1.300 134 P CA -0.069 63.142 63.100 0.185 0.000 0.785 134 P CB 0.720 32.505 31.700 0.142 0.000 0.874 135 L N 6.170 127.485 121.223 0.153 0.000 2.344 135 L HA 0.516 4.856 4.340 -0.001 0.000 0.272 135 L C -2.169 174.732 176.870 0.051 0.000 1.035 135 L CA -2.862 52.035 54.840 0.096 0.000 0.807 135 L CB 1.377 43.513 42.059 0.129 0.000 1.237 135 L HN 0.096 nan 8.230 nan 0.000 0.442 136 P HA 0.054 nan 4.420 nan 0.000 0.272 136 P C -0.413 176.873 177.300 -0.023 0.000 1.223 136 P CA -0.357 62.742 63.100 -0.002 0.000 0.784 136 P CB 0.728 32.424 31.700 -0.008 0.000 0.923 137 V N 0.000 119.893 119.914 -0.035 0.000 2.409 137 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 137 V CA 0.000 62.262 62.300 -0.063 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