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 2j8u_1_E DATA FIRST_RESID 0 DATA SEQUENCE MDSVTQTEGL VTLTEGLPVM LNcTYQSTYS PFLFWYVQHL NEAPKLLLKS DATA SEQUENCE FTDNKRPEHQ XGFHATLHKS SSSFHLQKSS AQLSDSALYY cALFXXLASS DATA SEQUENCE SFSKLVFGQG TSLSVVPNIQ NPEPAVYQLK XXDPRSQDST LcLFTDFDSQ DATA SEQUENCE INVPKTMESG TFITDKTVLD MKAMDSKSNG AIAWSNQTSF TcQDIFKET 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.293 176.300 -0.012 0.000 1.140 0 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 0 M CB 0.000 32.575 32.600 -0.042 0.000 1.302 1 D N 1.184 121.577 120.400 -0.011 0.000 2.927 1 D HA -0.083 4.558 4.640 0.002 0.000 0.236 1 D C -1.398 174.908 176.300 0.011 0.000 1.163 1 D CA 1.197 55.194 54.000 -0.005 0.000 0.801 1 D CB -1.082 39.706 40.800 -0.020 0.000 0.975 1 D HN 0.587 nan 8.370 nan 0.000 0.413 2 S N -0.851 114.870 115.700 0.035 0.000 2.599 2 S HA 0.780 5.251 4.470 0.002 0.000 0.287 2 S C -0.147 174.501 174.600 0.080 0.000 1.105 2 S CA -0.768 57.460 58.200 0.046 0.000 0.899 2 S CB 3.103 66.326 63.200 0.038 0.000 1.100 2 S HN 0.062 nan 8.310 nan 0.000 0.482 3 V N 1.863 121.821 119.914 0.074 0.000 2.588 3 V HA 0.623 4.744 4.120 0.002 0.000 0.304 3 V C -0.635 175.516 176.094 0.096 0.000 1.042 3 V CA -0.513 61.843 62.300 0.093 0.000 0.877 3 V CB 2.093 33.950 31.823 0.056 0.000 0.996 3 V HN 0.970 nan 8.190 nan 0.000 0.425 4 T N 4.982 119.601 114.554 0.109 0.000 2.809 4 T HA 0.539 4.890 4.350 0.002 0.000 0.284 4 T C -0.501 174.274 174.700 0.126 0.000 0.992 4 T CA -0.533 61.627 62.100 0.101 0.000 0.957 4 T CB 1.435 70.352 68.868 0.081 0.000 0.942 4 T HN 0.659 nan 8.240 nan 0.000 0.439 5 Q N 0.927 120.801 119.800 0.123 0.000 2.333 5 Q HA 0.490 4.831 4.340 0.002 0.000 0.266 5 Q C -0.273 175.799 176.000 0.121 0.000 1.053 5 Q CA -1.069 54.825 55.803 0.151 0.000 0.890 5 Q CB 1.150 29.985 28.738 0.161 0.000 1.337 5 Q HN 0.518 nan 8.270 nan 0.000 0.474 6 T N 1.644 116.274 114.554 0.126 0.000 2.817 6 T HA 0.017 4.368 4.350 0.002 0.000 0.295 6 T C -0.126 174.614 174.700 0.066 0.000 0.958 6 T CA 0.163 62.309 62.100 0.076 0.000 1.157 6 T CB 0.162 69.064 68.868 0.057 0.000 0.898 6 T HN 0.361 nan 8.240 nan 0.000 0.536 7 E N 2.171 122.400 120.200 0.049 0.000 2.338 7 E HA 0.416 4.767 4.350 0.002 0.000 0.272 7 E C 1.044 177.665 176.600 0.034 0.000 1.029 7 E CA 0.406 56.831 56.400 0.043 0.000 0.872 7 E CB 0.296 30.019 29.700 0.038 0.000 1.015 7 E HN 0.891 nan 8.360 nan 0.000 0.417 8 G N 2.773 111.592 108.800 0.032 0.000 2.512 8 G HA2 -0.284 3.677 3.960 0.002 0.000 0.240 8 G HA3 -0.284 3.677 3.960 0.002 0.000 0.240 8 G C -0.957 173.960 174.900 0.029 0.000 1.246 8 G CA -0.157 44.959 45.100 0.028 0.000 0.919 8 G HN 0.609 nan 8.290 nan 0.000 0.577 9 L N 0.091 121.331 121.223 0.029 0.000 2.307 9 L HA 0.735 5.076 4.340 0.002 0.000 0.282 9 L C 0.142 177.029 176.870 0.028 0.000 1.051 9 L CA -0.633 54.227 54.840 0.032 0.000 0.804 9 L CB 1.845 43.925 42.059 0.035 0.000 1.197 9 L HN 0.722 nan 8.230 nan 0.000 0.431 10 V N 4.027 123.958 119.914 0.029 0.000 2.357 10 V HA 0.432 4.553 4.120 0.002 0.000 0.284 10 V C -0.108 175.998 176.094 0.020 0.000 1.018 10 V CA -0.490 61.820 62.300 0.016 0.000 0.841 10 V CB 1.425 33.249 31.823 0.001 0.000 0.991 10 V HN 0.857 nan 8.190 nan 0.000 0.437 11 T N 6.778 121.343 114.554 0.019 0.000 2.767 11 T HA 0.687 5.039 4.350 0.002 0.000 0.284 11 T C -0.610 174.097 174.700 0.012 0.000 0.973 11 T CA -0.241 61.873 62.100 0.023 0.000 0.996 11 T CB 1.284 70.171 68.868 0.031 0.000 0.927 11 T HN 0.366 nan 8.240 nan 0.000 0.456 12 L N 3.121 124.350 121.223 0.011 0.000 2.422 12 L HA 0.584 4.925 4.340 0.002 0.000 0.264 12 L C -0.212 176.660 176.870 0.002 0.000 0.984 12 L CA -0.259 54.580 54.840 -0.001 0.000 0.819 12 L CB 2.289 44.340 42.059 -0.013 0.000 1.330 12 L HN 0.600 nan 8.230 nan 0.000 0.410 13 T N 2.376 116.928 114.554 -0.004 0.000 2.889 13 T HA 0.336 4.687 4.350 0.002 0.000 0.291 13 T C -0.495 174.198 174.700 -0.012 0.000 0.995 13 T CA -0.515 61.582 62.100 -0.005 0.000 1.092 13 T CB 0.626 69.490 68.868 -0.005 0.000 0.954 13 T HN 0.684 nan 8.240 nan 0.000 0.506 14 E N 1.263 121.457 120.200 -0.011 0.000 2.452 14 E HA 0.345 4.696 4.350 0.002 0.000 0.261 14 E C 1.128 177.715 176.600 -0.022 0.000 0.987 14 E CA -0.051 56.340 56.400 -0.015 0.000 0.926 14 E CB -0.028 29.665 29.700 -0.012 0.000 0.934 14 E HN 0.864 nan 8.360 nan 0.000 0.452 15 G N 2.847 111.629 108.800 -0.030 0.000 2.284 15 G HA2 -0.260 3.701 3.960 0.002 0.000 0.216 15 G HA3 -0.260 3.701 3.960 0.002 0.000 0.216 15 G C 0.160 175.036 174.900 -0.039 0.000 1.009 15 G CA -0.048 45.032 45.100 -0.033 0.000 0.625 15 G HN 0.453 nan 8.290 nan 0.000 0.501 16 L N 2.363 123.564 121.223 -0.038 0.000 2.418 16 L HA 0.464 4.805 4.340 0.002 0.000 0.265 16 L C -1.862 174.973 176.870 -0.058 0.000 1.143 16 L CA -2.039 52.777 54.840 -0.041 0.000 0.809 16 L CB 0.820 42.859 42.059 -0.033 0.000 1.124 16 L HN -0.040 nan 8.230 nan 0.000 0.456 17 P HA 0.067 nan 4.420 nan 0.000 0.271 17 P C -0.836 176.407 177.300 -0.095 0.000 1.216 17 P CA -0.260 62.792 63.100 -0.079 0.000 0.776 17 P CB 0.676 32.340 31.700 -0.059 0.000 0.881 18 V N 4.141 123.974 119.914 -0.135 0.000 2.509 18 V HA 0.445 4.566 4.120 0.002 0.000 0.284 18 V C 0.216 176.213 176.094 -0.161 0.000 1.047 18 V CA 0.057 62.269 62.300 -0.148 0.000 0.952 18 V CB 0.871 32.588 31.823 -0.176 0.000 0.988 18 V HN 0.523 nan 8.190 nan 0.000 0.469 19 M N 6.749 126.258 119.600 -0.151 0.000 2.149 19 M HA 0.570 5.051 4.480 0.002 0.000 0.273 19 M C -1.721 174.481 176.300 -0.163 0.000 0.972 19 M CA 0.051 55.256 55.300 -0.158 0.000 0.984 19 M CB 1.300 33.825 32.600 -0.124 0.000 1.699 19 M HN 0.490 nan 8.290 nan 0.000 0.462 20 L N 4.724 125.830 121.223 -0.196 0.000 2.376 20 L HA 0.592 4.933 4.340 0.002 0.000 0.275 20 L C -0.493 176.401 176.870 0.040 0.000 0.987 20 L CA -0.945 53.822 54.840 -0.122 0.000 0.828 20 L CB 1.791 43.707 42.059 -0.239 0.000 1.249 20 L HN 0.610 nan 8.230 nan 0.000 0.409 21 N N 1.669 120.404 118.700 0.059 0.000 2.530 21 N HA 0.344 5.085 4.740 0.002 0.000 0.277 21 N C -0.790 174.981 175.510 0.435 0.000 1.168 21 N CA -0.233 52.885 53.050 0.113 0.000 0.979 21 N CB 1.971 40.386 38.487 -0.120 0.000 1.141 21 N HN 0.527 nan 8.380 nan 0.000 0.459 22 c N 1.717 120.704 118.600 0.646 0.000 2.727 22 c HA 0.483 5.054 4.570 0.002 0.000 0.369 22 c C -0.211 174.102 174.090 0.370 0.000 1.067 22 c CA -0.471 56.109 56.329 0.419 0.000 1.273 22 c CB -0.464 42.232 42.510 0.310 0.000 1.778 22 c HN 0.864 nan 8.230 nan 0.000 0.467 23 T N 2.744 117.456 114.554 0.263 0.000 2.945 23 T HA 0.865 5.216 4.350 0.002 0.000 0.286 23 T C -0.853 173.960 174.700 0.187 0.000 1.025 23 T CA -0.439 61.764 62.100 0.173 0.000 1.039 23 T CB 1.707 70.627 68.868 0.087 0.000 1.068 23 T HN 1.200 nan 8.240 nan 0.000 0.497 24 Y N -1.319 118.988 120.300 0.012 0.000 2.571 24 Y HA 0.684 5.236 4.550 0.003 0.000 0.341 24 Y C -1.042 174.838 175.900 -0.035 0.000 1.076 24 Y CA -1.357 56.730 58.100 -0.021 0.000 1.029 24 Y CB 1.465 39.892 38.460 -0.055 0.000 1.308 24 Y HN 0.680 nan 8.280 nan 0.000 0.461 25 Q N 2.294 122.149 119.800 0.091 0.000 2.293 25 Q HA 0.718 5.059 4.340 0.002 0.000 0.261 25 Q C -1.102 174.958 176.000 0.101 0.000 0.960 25 Q CA -0.869 54.944 55.803 0.016 0.000 0.882 25 Q CB 2.216 30.948 28.738 -0.010 0.000 1.275 25 Q HN 0.892 nan 8.270 nan 0.000 0.445 26 S N -0.022 115.710 115.700 0.054 0.000 2.550 26 S HA 0.391 4.862 4.470 0.002 0.000 0.270 26 S C 0.154 174.698 174.600 -0.093 0.000 1.145 26 S CA -0.697 57.520 58.200 0.028 0.000 0.852 26 S CB 1.677 64.953 63.200 0.127 0.000 1.119 26 S HN 0.486 nan 8.310 nan 0.000 0.465 27 T N 0.652 115.097 114.554 -0.182 0.000 2.852 27 T HA 0.217 4.568 4.350 0.002 0.000 0.256 27 T C -0.352 173.958 174.700 -0.650 0.000 1.038 27 T CA 1.316 63.143 62.100 -0.455 0.000 1.141 27 T CB -0.425 68.106 68.868 -0.562 0.000 0.869 27 T HN 0.658 nan 8.240 nan 0.000 0.439 28 Y N 0.361 120.636 120.300 -0.040 0.000 2.693 28 Y HA 0.506 5.057 4.550 0.002 0.000 0.331 28 Y C 0.361 176.200 175.900 -0.102 0.000 1.092 28 Y CA -1.793 56.273 58.100 -0.056 0.000 1.131 28 Y CB 0.733 39.163 38.460 -0.049 0.000 1.318 28 Y HN -0.211 nan 8.280 nan 0.000 0.510 29 S N 4.419 120.155 115.700 0.060 0.000 2.752 29 S HA 0.075 4.547 4.470 0.002 0.000 0.329 29 S C -2.261 172.086 174.600 -0.421 0.000 1.204 29 S CA -0.597 57.519 58.200 -0.141 0.000 1.252 29 S CB -0.845 62.286 63.200 -0.115 0.000 1.053 29 S HN 0.274 nan 8.310 nan 0.000 0.533 30 P HA 0.706 nan 4.420 nan 0.000 0.307 30 P C -0.980 175.619 177.300 -1.168 0.000 1.307 30 P CA -0.909 61.776 63.100 -0.693 0.000 0.814 30 P CB 0.713 32.164 31.700 -0.415 0.000 1.311 31 F N -1.474 118.294 119.950 -0.303 0.000 2.581 31 F HA 0.494 5.022 4.527 0.003 0.000 0.311 31 F C -0.393 174.906 175.800 -0.835 0.000 1.113 31 F CA -0.727 56.916 58.000 -0.594 0.000 0.935 31 F CB 1.491 40.229 39.000 -0.437 0.000 1.232 31 F HN -0.073 nan 8.300 nan 0.000 0.445 32 L N 2.707 123.228 121.223 -1.169 0.000 2.333 32 L HA 0.732 5.073 4.340 0.002 0.000 0.269 32 L C -1.153 174.924 176.870 -1.321 0.000 1.010 32 L CA -0.493 53.647 54.840 -1.168 0.000 0.818 32 L CB 1.734 43.025 42.059 -1.279 0.000 1.306 32 L HN 0.441 nan 8.230 nan 0.000 0.430 33 F N -0.679 119.162 119.950 -0.182 0.000 2.601 33 F HA 0.435 4.965 4.527 0.005 0.000 0.309 33 F C -1.128 174.769 175.800 0.162 0.000 1.089 33 F CA -0.582 57.479 58.000 0.102 0.000 0.940 33 F CB 1.488 40.564 39.000 0.126 0.000 1.273 33 F HN 0.264 nan 8.300 nan 0.000 0.450 34 W N 2.045 123.634 121.300 0.481 0.000 2.391 34 W HA 0.555 5.216 4.660 0.002 0.000 0.311 34 W C -1.268 175.429 176.519 0.297 0.000 1.087 34 W CA -0.525 57.052 57.345 0.387 0.000 1.209 34 W CB 1.004 30.599 29.460 0.225 0.000 1.273 34 W HN 0.297 nan 8.180 nan 0.000 0.482 35 Y N 2.984 123.624 120.300 0.567 0.000 2.328 35 Y HA 0.470 5.020 4.550 0.001 0.000 0.337 35 Y C -0.033 176.057 175.900 0.316 0.000 0.966 35 Y CA -0.975 57.379 58.100 0.423 0.000 1.136 35 Y CB 1.477 40.222 38.460 0.474 0.000 1.170 35 Y HN 0.106 nan 8.280 nan 0.000 0.470 36 V N 5.373 125.401 119.914 0.190 0.000 2.481 36 V HA 0.443 4.564 4.120 0.002 0.000 0.286 36 V C -0.855 175.179 176.094 -0.101 0.000 1.042 36 V CA -0.311 61.891 62.300 -0.164 0.000 0.928 36 V CB 1.569 33.179 31.823 -0.355 0.000 0.986 36 V HN 0.844 nan 8.190 nan 0.000 0.462 37 Q N 5.929 125.587 119.800 -0.237 0.000 2.337 37 Q HA 0.371 4.712 4.340 0.002 0.000 0.264 37 Q C -1.074 174.789 176.000 -0.228 0.000 1.007 37 Q CA -0.669 55.070 55.803 -0.107 0.000 0.727 37 Q CB 0.951 29.709 28.738 0.033 0.000 1.256 37 Q HN 0.911 nan 8.270 nan 0.000 0.467 38 H N 2.009 121.034 119.070 -0.075 0.000 2.546 38 H HA 0.130 4.687 4.556 0.002 0.000 0.365 38 H C 0.015 175.331 175.328 -0.020 0.000 1.220 38 H CA -0.302 55.714 56.048 -0.052 0.000 1.386 38 H CB 1.060 30.805 29.762 -0.029 0.000 1.510 38 H HN 0.512 nan 8.280 nan 0.000 0.591 39 L N 1.769 123.066 121.223 0.123 0.000 2.499 39 L HA -0.086 4.255 4.340 0.002 0.000 0.273 39 L C 0.358 177.266 176.870 0.065 0.000 1.195 39 L CA 0.588 55.471 54.840 0.071 0.000 0.882 39 L CB -0.519 41.579 42.059 0.064 0.000 1.133 39 L HN 0.791 nan 8.230 nan 0.000 0.483 40 N N 1.391 120.119 118.700 0.046 0.000 2.741 40 N HA -0.216 4.525 4.740 0.002 0.000 0.251 40 N C -0.829 174.703 175.510 0.037 0.000 1.112 40 N CA 1.103 54.174 53.050 0.035 0.000 0.750 40 N CB -0.817 37.687 38.487 0.029 0.000 1.119 40 N HN 0.745 nan 8.380 nan 0.000 0.561 41 E N -0.495 119.736 120.200 0.051 0.000 2.359 41 E HA 0.719 5.070 4.350 0.002 0.000 0.266 41 E C -0.505 176.125 176.600 0.050 0.000 0.920 41 E CA -0.820 55.612 56.400 0.055 0.000 0.788 41 E CB 1.567 31.317 29.700 0.082 0.000 1.279 41 E HN 0.203 nan 8.360 nan 0.000 0.438 42 A N 2.037 124.885 122.820 0.047 0.000 2.388 42 A HA 0.399 4.721 4.320 0.002 0.000 0.257 42 A C -2.283 175.341 177.584 0.066 0.000 1.095 42 A CA -1.132 50.930 52.037 0.042 0.000 0.791 42 A CB -0.300 18.722 19.000 0.037 0.000 1.029 42 A HN 0.238 nan 8.150 nan 0.000 0.489 43 P HA 0.258 nan 4.420 nan 0.000 0.267 43 P C -0.821 176.604 177.300 0.208 0.000 1.205 43 P CA 0.188 63.358 63.100 0.117 0.000 0.765 43 P CB 0.435 32.149 31.700 0.024 0.000 0.828 44 K N 2.151 122.689 120.400 0.231 0.000 2.435 44 K HA 0.595 4.917 4.320 0.002 0.000 0.251 44 K C -0.995 175.590 176.600 -0.026 0.000 0.954 44 K CA -1.371 55.014 56.287 0.163 0.000 0.820 44 K CB 1.194 33.748 32.500 0.089 0.000 1.292 44 K HN 0.102 nan 8.250 nan 0.000 0.436 45 L N 2.916 123.947 121.223 -0.320 0.000 2.462 45 L HA 0.063 4.404 4.340 0.002 0.000 0.272 45 L C 0.305 177.059 176.870 -0.193 0.000 1.166 45 L CA -0.053 54.379 54.840 -0.680 0.000 0.880 45 L CB 0.659 42.378 42.059 -0.567 0.000 1.142 45 L HN 0.930 nan 8.230 nan 0.000 0.473 46 L N 5.810 126.988 121.223 -0.076 0.000 2.265 46 L HA 0.403 4.744 4.340 0.002 0.000 0.195 46 L C -0.255 176.729 176.870 0.190 0.000 1.083 46 L CA 0.941 55.831 54.840 0.082 0.000 0.798 46 L CB 0.175 42.290 42.059 0.093 0.000 0.989 46 L HN 0.680 nan 8.230 nan 0.000 0.472 47 L N -3.475 117.911 121.223 0.273 0.000 2.540 47 L HA 0.587 4.928 4.340 0.002 0.000 0.256 47 L C -0.983 176.159 176.870 0.454 0.000 1.001 47 L CA -0.937 54.118 54.840 0.360 0.000 0.843 47 L CB 1.523 43.747 42.059 0.275 0.000 1.436 47 L HN -0.169 nan 8.230 nan 0.000 0.410 48 K N -0.347 120.312 120.400 0.431 0.000 2.185 48 K HA 0.610 4.931 4.320 0.002 0.000 0.240 48 K C 0.485 177.140 176.600 0.092 0.000 0.983 48 K CA -0.136 56.357 56.287 0.343 0.000 0.873 48 K CB 1.831 34.663 32.500 0.554 0.000 1.118 48 K HN 0.805 nan 8.250 nan 0.000 0.441 49 S N 0.019 115.438 115.700 -0.467 0.000 2.558 49 S HA 0.102 4.574 4.470 0.002 0.000 0.217 49 S C 0.560 174.984 174.600 -0.293 0.000 0.975 49 S CA -0.212 57.737 58.200 -0.418 0.000 0.912 49 S CB -0.350 62.255 63.200 -0.991 0.000 0.776 49 S HN 0.394 nan 8.310 nan 0.000 0.526 50 F N 2.222 122.190 119.950 0.030 0.000 2.110 50 F HA 0.430 4.958 4.527 0.002 0.000 0.267 50 F C 2.166 178.005 175.800 0.066 0.000 1.141 50 F CA 0.506 58.535 58.000 0.049 0.000 1.197 50 F CB -0.508 38.512 39.000 0.034 0.000 1.674 50 F HN 0.115 nan 8.300 nan 0.000 0.512 51 T N -1.967 112.838 114.554 0.419 0.000 13.766 51 T HA -0.184 4.167 4.350 0.002 0.000 0.416 51 T C -1.030 173.758 174.700 0.147 0.000 1.464 51 T CA 0.829 63.058 62.100 0.214 0.000 2.381 51 T CB -1.181 67.796 68.868 0.182 0.000 2.744 51 T HN 0.644 nan 8.240 nan 0.000 0.400 52 D N 0.671 121.149 120.400 0.129 0.000 2.615 52 D HA 0.363 5.004 4.640 0.002 0.000 0.267 52 D C -0.805 175.539 176.300 0.073 0.000 1.236 52 D CA -0.749 53.306 54.000 0.090 0.000 0.839 52 D CB 0.274 41.113 40.800 0.064 0.000 1.380 52 D HN 0.211 nan 8.370 nan 0.000 0.433 53 N N 1.570 120.302 118.700 0.053 0.000 2.195 53 N HA -0.177 4.564 4.740 0.002 0.000 0.280 53 N C 0.317 175.825 175.510 -0.002 0.000 1.236 53 N CA 0.992 54.059 53.050 0.029 0.000 1.151 53 N CB -0.268 38.233 38.487 0.023 0.000 1.466 53 N HN 0.450 nan 8.380 nan 0.000 0.485 54 K N -1.465 118.935 120.400 -0.001 0.000 3.178 54 K HA -0.196 4.125 4.320 0.002 0.000 0.341 54 K C -0.086 176.532 176.600 0.030 0.000 0.691 54 K CA 0.803 57.069 56.287 -0.035 0.000 1.493 54 K CB -0.679 31.722 32.500 -0.164 0.000 1.134 54 K HN 0.330 nan 8.250 nan 0.000 0.499 55 R N 2.104 122.626 120.500 0.038 0.000 2.254 55 R HA 0.338 4.679 4.340 0.002 0.000 0.318 55 R C -2.467 173.888 176.300 0.091 0.000 1.031 55 R CA -1.378 54.763 56.100 0.069 0.000 0.905 55 R CB 1.200 31.529 30.300 0.048 0.000 1.050 55 R HN 0.047 nan 8.270 nan 0.000 0.456 56 P HA 0.469 nan 4.420 nan 0.000 0.322 56 P C -1.963 175.348 177.300 0.018 0.000 1.106 56 P CA -0.931 62.224 63.100 0.091 0.000 0.940 56 P CB 1.776 33.571 31.700 0.157 0.000 1.349 57 E N -3.109 117.028 120.200 -0.104 0.000 6.069 57 E HA 0.072 4.423 4.350 0.002 0.000 0.550 57 E C -1.639 174.668 176.600 -0.489 0.000 0.815 57 E CA -0.401 55.927 56.400 -0.120 0.000 3.014 57 E CB -1.647 28.086 29.700 0.055 0.000 0.786 57 E HN 0.486 nan 8.360 nan 0.000 0.263 58 H N 1.270 120.451 119.070 0.185 0.000 2.927 58 H HA 0.527 5.084 4.556 0.002 0.000 0.316 58 H C 0.409 175.860 175.328 0.205 0.000 1.403 58 H CA -0.157 55.987 56.048 0.160 0.000 1.288 58 H CB 0.773 30.614 29.762 0.133 0.000 1.944 58 H HN 0.756 nan 8.280 nan 0.000 0.629 62 F N 2.622 122.607 119.950 0.059 0.000 2.443 62 F HA 0.521 5.050 4.527 0.003 0.000 0.353 62 F C 1.070 176.898 175.800 0.047 0.000 1.101 62 F CA 0.400 58.400 58.000 -0.001 0.000 1.226 62 F CB 1.026 39.995 39.000 -0.051 0.000 1.140 62 F HN 0.576 nan 8.300 nan 0.000 0.557 63 H N 1.002 120.090 119.070 0.029 0.000 3.012 63 H HA 0.863 5.420 4.556 0.002 0.000 0.367 63 H C -1.975 173.283 175.328 -0.116 0.000 1.211 63 H CA -1.566 54.456 56.048 -0.043 0.000 1.139 63 H CB 1.295 31.024 29.762 -0.054 0.000 1.838 63 H HN 0.701 nan 8.280 nan 0.000 0.550 64 A N 1.640 124.370 122.820 -0.150 0.000 2.488 64 A HA 0.561 4.883 4.320 0.002 0.000 0.298 64 A C -0.989 176.537 177.584 -0.097 0.000 1.044 64 A CA -0.694 51.142 52.037 -0.334 0.000 0.693 64 A CB 1.647 20.179 19.000 -0.780 0.000 1.272 64 A HN 0.699 nan 8.150 nan 0.000 0.402 65 T N 2.323 116.849 114.554 -0.048 0.000 2.779 65 T HA 0.488 4.839 4.350 0.002 0.000 0.280 65 T C -0.457 174.291 174.700 0.079 0.000 0.987 65 T CA -0.274 61.845 62.100 0.032 0.000 0.966 65 T CB 1.042 69.909 68.868 -0.001 0.000 0.933 65 T HN 0.609 nan 8.240 nan 0.000 0.442 66 L N 4.641 125.943 121.223 0.132 0.000 2.290 66 L HA 0.311 4.652 4.340 0.002 0.000 0.284 66 L C -0.398 176.378 176.870 -0.156 0.000 1.078 66 L CA -0.014 54.920 54.840 0.157 0.000 0.815 66 L CB 0.052 42.128 42.059 0.029 0.000 1.162 66 L HN 0.636 nan 8.230 nan 0.000 0.435 67 H N 5.552 124.688 119.070 0.111 0.000 2.718 67 H HA 0.227 4.784 4.556 0.002 0.000 0.295 67 H C 0.216 175.568 175.328 0.039 0.000 1.051 67 H CA -0.414 55.665 56.048 0.051 0.000 1.260 67 H CB 1.144 30.915 29.762 0.015 0.000 1.403 67 H HN 0.691 nan 8.280 nan 0.000 0.488 68 K N 1.089 121.551 120.400 0.102 0.000 2.288 68 K HA -0.100 4.221 4.320 0.002 0.000 0.201 68 K C 1.996 178.607 176.600 0.018 0.000 1.048 68 K CA 1.118 57.444 56.287 0.066 0.000 0.956 68 K CB 0.369 32.888 32.500 0.032 0.000 0.746 68 K HN 0.426 nan 8.250 nan 0.000 0.461 69 S N 0.795 116.518 115.700 0.037 0.000 2.368 69 S HA -0.136 4.335 4.470 0.002 0.000 0.225 69 S C 1.962 176.545 174.600 -0.030 0.000 1.030 69 S CA 1.511 59.716 58.200 0.008 0.000 0.999 69 S CB -0.248 62.970 63.200 0.031 0.000 0.844 69 S HN 0.266 nan 8.310 nan 0.000 0.459 70 S N -0.271 115.411 115.700 -0.028 0.000 2.554 70 S HA 0.399 4.870 4.470 0.002 0.000 0.226 70 S C 0.327 174.838 174.600 -0.148 0.000 0.980 70 S CA 0.088 58.245 58.200 -0.071 0.000 0.939 70 S CB -0.236 62.934 63.200 -0.049 0.000 0.832 70 S HN 0.461 nan 8.310 nan 0.000 0.486 71 S N 1.050 116.625 115.700 -0.208 0.000 3.572 71 S HA -0.118 4.354 4.470 0.002 0.000 0.394 71 S C -0.122 174.301 174.600 -0.296 0.000 0.923 71 S CA 0.554 58.419 58.200 -0.558 0.000 1.291 71 S CB -1.999 60.571 63.200 -1.049 0.000 0.914 71 S HN 0.712 nan 8.310 nan 0.000 0.545 72 S N 0.815 116.531 115.700 0.026 0.000 2.513 72 S HA 0.826 5.297 4.470 0.002 0.000 0.299 72 S C -0.711 174.007 174.600 0.196 0.000 1.087 72 S CA -0.579 57.620 58.200 -0.002 0.000 1.012 72 S CB 1.501 64.540 63.200 -0.267 0.000 1.044 72 S HN 0.461 nan 8.310 nan 0.000 0.485 73 F N 2.724 122.639 119.950 -0.058 0.000 2.766 73 F HA 0.325 4.854 4.527 0.002 0.000 0.355 73 F C -0.576 175.429 175.800 0.342 0.000 1.434 73 F CA -0.451 57.608 58.000 0.098 0.000 1.139 73 F CB 0.109 39.154 39.000 0.076 0.000 1.816 73 F HN 0.703 nan 8.300 nan 0.000 0.600 74 H N 2.165 121.334 119.070 0.165 0.000 2.610 74 H HA 0.380 4.937 4.556 0.002 0.000 0.336 74 H C -0.367 174.846 175.328 -0.193 0.000 1.087 74 H CA -0.880 55.229 56.048 0.101 0.000 1.405 74 H CB 1.557 31.345 29.762 0.043 0.000 1.460 74 H HN 0.357 nan 8.280 nan 0.000 0.538 75 L N 3.011 124.059 121.223 -0.291 0.000 2.331 75 L HA 0.162 4.503 4.340 0.002 0.000 0.278 75 L C -0.519 176.070 176.870 -0.468 0.000 1.106 75 L CA 0.327 54.702 54.840 -0.775 0.000 0.824 75 L CB 0.598 41.711 42.059 -1.576 0.000 1.142 75 L HN 0.681 nan 8.230 nan 0.000 0.443 76 Q N 4.426 123.935 119.800 -0.485 0.000 2.421 76 Q HA 0.575 4.916 4.340 0.002 0.000 0.280 76 Q C -1.410 174.340 176.000 -0.417 0.000 1.085 76 Q CA -1.012 54.511 55.803 -0.467 0.000 0.807 76 Q CB 2.828 31.190 28.738 -0.626 0.000 1.405 76 Q HN 0.516 nan 8.270 nan 0.000 0.419 77 K N -0.157 120.070 120.400 -0.289 0.000 2.551 77 K HA 0.391 4.712 4.320 0.002 0.000 0.269 77 K C -0.184 176.335 176.600 -0.136 0.000 0.949 77 K CA -0.271 55.851 56.287 -0.276 0.000 0.849 77 K CB 1.853 33.954 32.500 -0.664 0.000 1.411 77 K HN 0.612 nan 8.250 nan 0.000 0.432 78 S N 0.041 115.687 115.700 -0.091 0.000 2.345 78 S HA -0.041 4.430 4.470 0.002 0.000 0.219 78 S C 0.491 175.039 174.600 -0.087 0.000 1.031 78 S CA 0.605 58.767 58.200 -0.064 0.000 0.984 78 S CB 0.026 63.191 63.200 -0.058 0.000 0.874 78 S HN 0.506 nan 8.310 nan 0.000 0.451 79 S N 0.380 116.011 115.700 -0.114 0.000 2.707 79 S HA 0.687 5.158 4.470 0.002 0.000 0.303 79 S C -0.643 173.886 174.600 -0.119 0.000 1.132 79 S CA -0.788 57.354 58.200 -0.096 0.000 1.046 79 S CB 1.081 64.240 63.200 -0.069 0.000 1.004 79 S HN 0.443 nan 8.310 nan 0.000 0.483 80 A N 4.438 127.197 122.820 -0.101 0.000 2.388 80 A HA 0.605 4.926 4.320 0.002 0.000 0.257 80 A C 0.146 177.705 177.584 -0.042 0.000 1.095 80 A CA -0.347 51.639 52.037 -0.085 0.000 0.791 80 A CB 0.246 19.210 19.000 -0.059 0.000 1.029 80 A HN 0.866 nan 8.150 nan 0.000 0.489 81 Q N 1.790 121.581 119.800 -0.015 0.000 2.413 81 Q HA 0.566 4.908 4.340 0.002 0.000 0.276 81 Q C -0.238 175.790 176.000 0.047 0.000 1.099 81 Q CA -0.931 54.878 55.803 0.011 0.000 0.814 81 Q CB 1.250 29.993 28.738 0.009 0.000 1.379 81 Q HN 0.510 nan 8.270 nan 0.000 0.436 82 L N 0.957 122.204 121.223 0.040 0.000 2.189 82 L HA -0.250 4.091 4.340 0.002 0.000 0.214 82 L C 2.323 179.247 176.870 0.089 0.000 1.097 82 L CA 1.952 56.823 54.840 0.052 0.000 0.764 82 L CB -0.518 41.559 42.059 0.030 0.000 0.900 82 L HN 0.873 nan 8.230 nan 0.000 0.436 83 S N -1.741 114.019 115.700 0.100 0.000 2.474 83 S HA -0.132 4.339 4.470 0.002 0.000 0.235 83 S C 1.310 176.072 174.600 0.269 0.000 0.997 83 S CA 0.860 59.144 58.200 0.140 0.000 0.949 83 S CB -0.301 62.959 63.200 0.100 0.000 0.766 83 S HN 0.382 nan 8.310 nan 0.000 0.517 84 D N 1.987 122.546 120.400 0.266 0.000 2.371 84 D HA 0.088 4.729 4.640 0.002 0.000 0.221 84 D C 0.039 176.538 176.300 0.331 0.000 0.986 84 D CA 0.342 54.572 54.000 0.384 0.000 0.899 84 D CB -0.342 40.670 40.800 0.354 0.000 0.902 84 D HN 0.308 nan 8.370 nan 0.000 0.530 85 S N 0.802 116.640 115.700 0.230 0.000 2.643 85 S HA 0.370 4.841 4.470 0.002 0.000 0.329 85 S C 0.250 174.912 174.600 0.103 0.000 1.193 85 S CA -0.171 58.128 58.200 0.165 0.000 1.293 85 S CB -0.021 63.254 63.200 0.125 0.000 1.205 85 S HN 0.314 nan 8.310 nan 0.000 0.550 86 A N 2.894 125.726 122.820 0.021 0.000 2.564 86 A HA 0.699 5.020 4.320 0.002 0.000 0.291 86 A C -1.468 175.977 177.584 -0.231 0.000 1.102 86 A CA -0.860 51.014 52.037 -0.272 0.000 0.660 86 A CB 0.699 19.153 19.000 -0.910 0.000 1.283 86 A HN 0.552 nan 8.150 nan 0.000 0.430 87 L N 0.573 121.607 121.223 -0.315 0.000 2.292 87 L HA 0.698 5.040 4.340 0.002 0.000 0.284 87 L C -1.594 175.057 176.870 -0.364 0.000 1.065 87 L CA 0.020 54.728 54.840 -0.221 0.000 0.806 87 L CB 0.308 42.264 42.059 -0.172 0.000 1.175 87 L HN 0.522 nan 8.230 nan 0.000 0.431 88 Y N 4.754 125.002 120.300 -0.087 0.000 2.328 88 Y HA 0.436 4.987 4.550 0.003 0.000 0.336 88 Y C -0.958 175.047 175.900 0.174 0.000 0.960 88 Y CA -0.214 57.942 58.100 0.093 0.000 1.134 88 Y CB 1.224 39.735 38.460 0.086 0.000 1.166 88 Y HN 0.459 nan 8.280 nan 0.000 0.464 89 Y N 1.919 122.518 120.300 0.499 0.000 2.330 89 Y HA 0.415 4.968 4.550 0.004 0.000 0.336 89 Y C -0.055 176.022 175.900 0.296 0.000 1.036 89 Y CA -0.677 57.667 58.100 0.406 0.000 1.125 89 Y CB 1.356 40.046 38.460 0.382 0.000 1.194 89 Y HN 0.603 nan 8.280 nan 0.000 0.469 90 c N 4.449 123.078 118.600 0.050 0.000 2.273 90 c HA 0.881 5.453 4.570 0.002 0.000 0.328 90 c C -0.061 173.951 174.090 -0.130 0.000 1.275 90 c CA -0.408 55.591 56.329 -0.550 0.000 1.704 90 c CB -1.574 40.371 42.510 -0.941 0.000 2.326 90 c HN 0.845 nan 8.230 nan 0.000 0.517 91 A N 5.694 128.427 122.820 -0.145 0.000 2.350 91 A HA 0.761 5.082 4.320 0.002 0.000 0.324 91 A C -1.149 176.329 177.584 -0.177 0.000 1.118 91 A CA -0.575 51.319 52.037 -0.238 0.000 0.783 91 A CB 1.107 19.802 19.000 -0.509 0.000 1.236 91 A HN 1.040 nan 8.150 nan 0.000 0.457 92 L N 2.823 123.932 121.223 -0.191 0.000 2.294 92 L HA 0.668 5.009 4.340 0.002 0.000 0.283 92 L C -0.715 176.146 176.870 -0.015 0.000 1.015 92 L CA -0.383 54.362 54.840 -0.158 0.000 0.831 92 L CB 0.527 42.468 42.059 -0.197 0.000 1.217 92 L HN 0.687 nan 8.230 nan 0.000 0.420 97 A N 1.547 124.301 122.820 -0.112 0.000 1.902 97 A HA 0.081 4.402 4.320 0.002 0.000 0.217 97 A C 0.852 178.442 177.584 0.009 0.000 1.181 97 A CA 1.486 53.523 52.037 0.001 0.000 0.623 97 A CB 0.017 19.017 19.000 -0.001 0.000 0.818 97 A HN 0.526 nan 8.150 nan 0.000 0.443 98 S N -1.047 114.662 115.700 0.014 0.000 2.385 98 S HA 0.457 4.928 4.470 0.002 0.000 0.191 98 S C -0.518 174.097 174.600 0.025 0.000 1.196 98 S CA -0.356 57.860 58.200 0.025 0.000 1.178 98 S CB 1.051 64.293 63.200 0.070 0.000 1.258 98 S HN 0.482 nan 8.310 nan 0.000 0.430 99 S N 0.846 116.528 115.700 -0.030 0.000 2.801 99 S HA 0.601 5.073 4.470 0.002 0.000 0.312 99 S C 1.312 175.920 174.600 0.013 0.000 1.112 99 S CA -0.515 57.685 58.200 -0.001 0.000 0.943 99 S CB 1.285 64.479 63.200 -0.010 0.000 1.269 99 S HN 0.394 nan 8.310 nan 0.000 0.558 100 S N 0.097 115.827 115.700 0.049 0.000 2.406 100 S HA 0.173 4.644 4.470 0.002 0.000 0.228 100 S C -0.157 174.526 174.600 0.138 0.000 1.020 100 S CA 0.781 59.026 58.200 0.074 0.000 0.965 100 S CB -0.260 62.986 63.200 0.077 0.000 0.798 100 S HN 0.533 nan 8.310 nan 0.000 0.488 101 F N 1.391 121.322 119.950 -0.032 0.000 2.562 101 F HA 0.414 4.940 4.527 -0.001 0.000 0.319 101 F C -0.797 174.954 175.800 -0.082 0.000 1.154 101 F CA -0.794 57.184 58.000 -0.035 0.000 0.931 101 F CB 1.421 40.409 39.000 -0.020 0.000 1.198 101 F HN -0.272 nan 8.300 nan 0.000 0.444 102 S N 6.393 121.753 115.700 -0.566 0.000 2.505 102 S HA 0.437 4.908 4.470 0.002 0.000 0.276 102 S C -0.671 173.643 174.600 -0.476 0.000 1.274 102 S CA -0.526 57.327 58.200 -0.578 0.000 1.053 102 S CB 0.385 63.180 63.200 -0.675 0.000 0.919 102 S HN 0.615 nan 8.310 nan 0.000 0.490 103 K N 1.998 122.200 120.400 -0.330 0.000 2.512 103 K HA 0.530 4.851 4.320 0.002 0.000 0.263 103 K C -1.432 175.133 176.600 -0.057 0.000 0.966 103 K CA -1.022 55.256 56.287 -0.015 0.000 0.851 103 K CB 0.936 33.538 32.500 0.170 0.000 1.395 103 K HN 0.327 nan 8.250 nan 0.000 0.440 104 L N 1.744 123.012 121.223 0.076 0.000 2.367 104 L HA 0.255 4.596 4.340 0.002 0.000 0.275 104 L C -0.588 176.161 176.870 -0.202 0.000 1.129 104 L CA -0.890 53.897 54.840 -0.088 0.000 0.839 104 L CB 1.340 43.211 42.059 -0.313 0.000 1.133 104 L HN 0.355 nan 8.230 nan 0.000 0.453 105 V N 4.299 124.070 119.914 -0.238 0.000 2.313 105 V HA 0.295 4.416 4.120 0.002 0.000 0.278 105 V C -0.102 175.865 176.094 -0.211 0.000 1.017 105 V CA -0.479 61.733 62.300 -0.147 0.000 0.823 105 V CB 0.687 32.469 31.823 -0.068 0.000 1.010 105 V HN 0.354 nan 8.190 nan 0.000 0.443 106 F N 2.604 122.530 119.950 -0.040 0.000 2.389 106 F HA 0.638 5.165 4.527 0.000 0.000 0.337 106 F C 1.325 177.163 175.800 0.063 0.000 1.112 106 F CA 0.392 58.374 58.000 -0.029 0.000 1.192 106 F CB 0.996 39.877 39.000 -0.199 0.000 1.185 106 F HN 0.562 nan 8.300 nan 0.000 0.552 107 G N 0.859 109.867 108.800 0.345 0.000 2.508 107 G HA2 0.148 4.109 3.960 0.002 0.000 0.278 107 G HA3 0.148 4.109 3.960 0.002 0.000 0.278 107 G C 0.277 175.385 174.900 0.347 0.000 1.389 107 G CA -0.432 44.829 45.100 0.268 0.000 1.050 107 G HN 0.684 nan 8.290 nan 0.000 0.522 108 Q N -0.629 119.303 119.800 0.221 0.000 2.432 108 Q HA 0.252 4.593 4.340 0.002 0.000 0.205 108 Q C 1.101 177.147 176.000 0.077 0.000 0.945 108 Q CA 0.507 56.416 55.803 0.177 0.000 0.924 108 Q CB 0.198 29.001 28.738 0.108 0.000 1.016 108 Q HN 0.964 nan 8.270 nan 0.000 0.503 109 G N 0.917 109.707 108.800 -0.017 0.000 2.862 109 G HA2 -0.180 3.781 3.960 0.002 0.000 0.686 109 G HA3 -0.180 3.781 3.960 0.002 0.000 0.686 109 G C -0.557 174.271 174.900 -0.119 0.000 1.134 109 G CA -0.503 44.372 45.100 -0.375 0.000 0.791 109 G HN 0.065 nan 8.290 nan 0.000 0.592 110 T N 2.245 116.791 114.554 -0.014 0.000 2.786 110 T HA 0.613 4.965 4.350 0.002 0.000 0.283 110 T C 0.421 175.171 174.700 0.083 0.000 0.992 110 T CA -0.231 61.911 62.100 0.069 0.000 0.954 110 T CB 1.523 70.479 68.868 0.146 0.000 0.934 110 T HN 0.784 nan 8.240 nan 0.000 0.440 111 S N 3.114 118.842 115.700 0.047 0.000 2.474 111 S HA 0.366 4.837 4.470 0.002 0.000 0.276 111 S C -0.171 174.485 174.600 0.095 0.000 1.227 111 S CA -0.673 57.563 58.200 0.060 0.000 1.050 111 S CB 0.176 63.392 63.200 0.028 0.000 0.939 111 S HN 0.515 nan 8.310 nan 0.000 0.490 112 L N 3.979 125.299 121.223 0.161 0.000 2.275 112 L HA 0.564 4.905 4.340 0.002 0.000 0.288 112 L C -0.010 176.929 176.870 0.114 0.000 1.046 112 L CA 0.249 55.171 54.840 0.137 0.000 0.805 112 L CB 1.634 43.807 42.059 0.190 0.000 1.193 112 L HN 0.556 nan 8.230 nan 0.000 0.426 113 S N 4.520 120.266 115.700 0.077 0.000 2.653 113 S HA 0.362 4.834 4.470 0.002 0.000 0.272 113 S C -1.053 173.580 174.600 0.055 0.000 1.221 113 S CA -0.566 57.674 58.200 0.068 0.000 1.149 113 S CB 0.756 63.990 63.200 0.057 0.000 1.029 113 S HN 0.571 nan 8.310 nan 0.000 0.481 114 V N 7.477 127.429 119.914 0.062 0.000 2.432 114 V HA 0.649 4.770 4.120 0.002 0.000 0.271 114 V C -0.010 176.103 176.094 0.031 0.000 1.046 114 V CA -0.162 62.164 62.300 0.043 0.000 0.945 114 V CB 0.880 32.732 31.823 0.050 0.000 0.992 114 V HN 0.675 nan 8.190 nan 0.000 0.471 115 V N 5.724 125.648 119.914 0.018 0.000 2.716 115 V HA 0.749 4.870 4.120 0.002 0.000 0.304 115 V C -2.497 173.591 176.094 -0.010 0.000 1.053 115 V CA -2.420 59.883 62.300 0.004 0.000 0.984 115 V CB 1.163 32.990 31.823 0.007 0.000 1.021 115 V HN 0.768 nan 8.190 nan 0.000 0.467 116 P HA 0.269 nan 4.420 nan 0.000 0.277 116 P C -0.907 176.371 177.300 -0.036 0.000 1.240 116 P CA -0.342 62.738 63.100 -0.033 0.000 0.798 116 P CB 0.390 32.060 31.700 -0.051 0.000 0.979 117 N N 2.529 121.211 118.700 -0.030 0.000 2.521 117 N HA 0.130 4.871 4.740 0.002 0.000 0.236 117 N C -0.662 174.827 175.510 -0.034 0.000 1.067 117 N CA -0.229 52.805 53.050 -0.027 0.000 0.939 117 N CB -0.442 38.033 38.487 -0.019 0.000 1.201 117 N HN 0.182 nan 8.380 nan 0.000 0.511 118 I N 2.972 123.516 120.570 -0.043 0.000 2.421 118 I HA 0.001 4.172 4.170 0.002 0.000 0.291 118 I C 1.554 177.653 176.117 -0.030 0.000 1.089 118 I CA 0.311 61.581 61.300 -0.050 0.000 1.354 118 I CB 0.850 38.804 38.000 -0.076 0.000 1.413 118 I HN 0.601 nan 8.210 nan 0.000 0.513 119 Q N 5.090 124.875 119.800 -0.026 0.000 2.123 119 Q HA 0.034 4.375 4.340 0.002 0.000 0.196 119 Q C 0.029 176.021 176.000 -0.012 0.000 0.958 119 Q CA 1.043 56.836 55.803 -0.016 0.000 0.841 119 Q CB 0.490 29.218 28.738 -0.015 0.000 0.915 119 Q HN 0.577 nan 8.270 nan 0.000 0.455 120 N N 1.826 120.516 118.700 -0.016 0.000 2.776 120 N HA 0.300 5.041 4.740 0.002 0.000 0.245 120 N C -2.696 172.806 175.510 -0.013 0.000 1.121 120 N CA -1.089 51.956 53.050 -0.009 0.000 0.852 120 N CB 1.579 40.062 38.487 -0.007 0.000 1.142 120 N HN 0.145 nan 8.380 nan 0.000 0.514 121 P HA 0.286 nan 4.420 nan 0.000 0.280 121 P C -0.543 176.763 177.300 0.010 0.000 1.244 121 P CA -0.086 63.010 63.100 -0.008 0.000 0.784 121 P CB 1.261 32.967 31.700 0.010 0.000 0.913 122 E N 3.051 123.256 120.200 0.007 0.000 3.108 122 E HA 0.234 4.586 4.350 0.002 0.000 0.228 122 E C -2.445 174.176 176.600 0.036 0.000 1.176 122 E CA -1.758 54.659 56.400 0.028 0.000 0.881 122 E CB 0.731 30.450 29.700 0.031 0.000 1.354 122 E HN 0.373 nan 8.360 nan 0.000 0.400 123 P HA 0.133 nan 4.420 nan 0.000 0.271 123 P C -1.046 176.313 177.300 0.097 0.000 1.226 123 P CA 0.034 63.192 63.100 0.098 0.000 0.765 123 P CB 1.078 32.904 31.700 0.211 0.000 0.835 124 A N 2.922 125.771 122.820 0.048 0.000 2.520 124 A HA 0.606 4.927 4.320 0.002 0.000 0.298 124 A C -1.277 176.161 177.584 -0.243 0.000 1.051 124 A CA -0.569 51.378 52.037 -0.149 0.000 0.690 124 A CB 1.370 20.187 19.000 -0.305 0.000 1.281 124 A HN 0.266 nan 8.150 nan 0.000 0.402 125 V N 2.187 121.904 119.914 -0.328 0.000 2.417 125 V HA 0.526 4.647 4.120 0.002 0.000 0.291 125 V C -1.089 174.796 176.094 -0.348 0.000 1.024 125 V CA -0.287 61.896 62.300 -0.195 0.000 0.861 125 V CB 0.734 32.557 31.823 -0.000 0.000 0.985 125 V HN 0.780 nan 8.190 nan 0.000 0.436 126 Y N 2.287 122.693 120.300 0.177 0.000 2.524 126 Y HA 0.590 5.142 4.550 0.002 0.000 0.344 126 Y C 0.162 176.173 175.900 0.185 0.000 1.012 126 Y CA -0.741 57.450 58.100 0.151 0.000 1.068 126 Y CB 1.937 40.469 38.460 0.120 0.000 1.249 126 Y HN 0.516 nan 8.280 nan 0.000 0.468 127 Q N 3.003 123.002 119.800 0.332 0.000 2.307 127 Q HA 0.632 4.974 4.340 0.002 0.000 0.262 127 Q C -1.850 174.287 176.000 0.229 0.000 0.961 127 Q CA -0.567 55.407 55.803 0.284 0.000 0.882 127 Q CB 1.001 29.895 28.738 0.260 0.000 1.264 127 Q HN 0.682 nan 8.270 nan 0.000 0.446 128 L N 2.847 124.193 121.223 0.205 0.000 2.342 128 L HA 0.637 4.978 4.340 0.002 0.000 0.271 128 L C -0.291 176.645 176.870 0.110 0.000 1.008 128 L CA -0.916 54.007 54.840 0.139 0.000 0.818 128 L CB 1.946 44.080 42.059 0.125 0.000 1.296 128 L HN 0.538 nan 8.230 nan 0.000 0.427 133 P HA 0.008 nan 4.420 nan 0.000 0.219 133 P C 1.297 178.599 177.300 0.003 0.000 1.150 133 P CA 0.451 63.555 63.100 0.006 0.000 0.814 133 P CB 0.353 32.056 31.700 0.005 0.000 0.787 134 R N 0.164 120.662 120.500 -0.003 0.000 2.189 134 R HA 0.089 4.431 4.340 0.002 0.000 0.218 134 R C 1.126 177.423 176.300 -0.005 0.000 1.074 134 R CA 0.746 56.843 56.100 -0.005 0.000 0.991 134 R CB -0.893 29.401 30.300 -0.010 0.000 0.883 134 R HN 0.364 nan 8.270 nan 0.000 0.457 135 S N 0.027 115.724 115.700 -0.006 0.000 2.648 135 S HA 0.452 4.923 4.470 0.002 0.000 0.305 135 S C -0.285 174.317 174.600 0.002 0.000 1.094 135 S CA -0.988 57.210 58.200 -0.005 0.000 0.983 135 S CB 2.620 65.813 63.200 -0.012 0.000 1.101 135 S HN -0.133 nan 8.310 nan 0.000 0.514 136 Q N 0.721 120.523 119.800 0.005 0.000 2.241 136 Q HA 0.316 4.657 4.340 0.002 0.000 0.254 136 Q C -0.653 175.354 176.000 0.012 0.000 0.917 136 Q CA -0.013 55.797 55.803 0.012 0.000 0.919 136 Q CB 1.097 29.843 28.738 0.013 0.000 1.237 136 Q HN 0.848 nan 8.270 nan 0.000 0.434 137 D N -0.137 120.277 120.400 0.022 0.000 3.059 137 D HA -0.150 4.491 4.640 0.002 0.000 0.213 137 D C -0.432 175.867 176.300 -0.002 0.000 1.144 137 D CA 1.524 55.540 54.000 0.027 0.000 0.975 137 D CB -1.227 39.592 40.800 0.032 0.000 1.125 137 D HN 0.587 nan 8.370 nan 0.000 0.412 138 S N -0.272 115.421 115.700 -0.012 0.000 2.489 138 S HA 0.633 5.105 4.470 0.002 0.000 0.277 138 S C 0.396 174.970 174.600 -0.045 0.000 1.230 138 S CA -0.049 58.126 58.200 -0.041 0.000 1.053 138 S CB 2.062 65.243 63.200 -0.033 0.000 0.955 138 S HN 0.240 nan 8.310 nan 0.000 0.488 139 T N 0.803 115.290 114.554 -0.111 0.000 2.887 139 T HA 0.794 5.146 4.350 0.002 0.000 0.292 139 T C -0.936 173.728 174.700 -0.059 0.000 1.087 139 T CA -0.909 61.140 62.100 -0.086 0.000 1.009 139 T CB 1.408 70.199 68.868 -0.129 0.000 1.203 139 T HN 0.698 nan 8.240 nan 0.000 0.518 140 L N 0.184 121.446 121.223 0.064 0.000 2.472 140 L HA 0.732 5.073 4.340 0.002 0.000 0.260 140 L C -1.495 175.529 176.870 0.256 0.000 0.963 140 L CA -0.324 54.615 54.840 0.165 0.000 0.829 140 L CB 1.918 44.069 42.059 0.152 0.000 1.348 140 L HN 1.114 nan 8.230 nan 0.000 0.408 141 c N 4.036 122.834 118.600 0.330 0.000 2.351 141 c HA 0.779 5.350 4.570 0.002 0.000 0.326 141 c C -0.470 173.935 174.090 0.525 0.000 1.272 141 c CA -0.872 55.710 56.329 0.420 0.000 1.650 141 c CB 0.848 43.617 42.510 0.431 0.000 2.257 141 c HN 0.687 nan 8.230 nan 0.000 0.505 142 L N 3.380 124.872 121.223 0.448 0.000 2.341 142 L HA 0.736 5.077 4.340 0.002 0.000 0.278 142 L C -1.154 175.835 176.870 0.197 0.000 1.005 142 L CA -0.273 54.779 54.840 0.355 0.000 0.818 142 L CB 0.946 43.196 42.059 0.317 0.000 1.259 142 L HN 0.635 nan 8.230 nan 0.000 0.418 143 F N 4.505 124.248 119.950 -0.346 0.000 2.402 143 F HA 0.739 5.268 4.527 0.002 0.000 0.355 143 F C -0.275 175.518 175.800 -0.012 0.000 1.123 143 F CA -0.176 57.486 58.000 -0.564 0.000 1.021 143 F CB 1.359 39.368 39.000 -1.652 0.000 1.160 143 F HN 0.618 nan 8.300 nan 0.000 0.451 144 T N 3.842 118.299 114.554 -0.162 0.000 2.864 144 T HA 0.318 4.669 4.350 0.002 0.000 0.299 144 T C -0.962 173.656 174.700 -0.136 0.000 1.166 144 T CA -0.404 61.655 62.100 -0.069 0.000 1.007 144 T CB 1.040 69.944 68.868 0.060 0.000 1.219 144 T HN 0.615 nan 8.240 nan 0.000 0.506 145 D N 1.102 121.358 120.400 -0.241 0.000 2.800 145 D HA -0.138 4.503 4.640 0.002 0.000 0.232 145 D C -0.350 175.832 176.300 -0.196 0.000 1.137 145 D CA 1.103 54.978 54.000 -0.208 0.000 0.718 145 D CB -1.439 39.324 40.800 -0.062 0.000 1.084 145 D HN 0.456 nan 8.370 nan 0.000 0.432 146 F N -0.624 119.123 119.950 -0.338 0.000 2.509 146 F HA 0.628 5.156 4.527 0.002 0.000 0.334 146 F C 0.645 176.357 175.800 -0.147 0.000 1.060 146 F CA -1.510 56.319 58.000 -0.284 0.000 0.997 146 F CB 0.608 39.301 39.000 -0.511 0.000 1.271 146 F HN -0.322 nan 8.300 nan 0.000 0.488 147 D N 0.109 120.589 120.400 0.133 0.000 2.399 147 D HA 0.153 4.794 4.640 0.002 0.000 0.241 147 D C 0.677 177.038 176.300 0.102 0.000 1.133 147 D CA 0.117 54.156 54.000 0.065 0.000 0.890 147 D CB 1.483 42.336 40.800 0.089 0.000 1.201 147 D HN 0.581 nan 8.370 nan 0.000 0.432 148 S N 1.482 117.191 115.700 0.016 0.000 2.607 148 S HA -0.061 4.410 4.470 0.002 0.000 0.224 148 S C 1.163 175.814 174.600 0.085 0.000 0.969 148 S CA 0.254 58.473 58.200 0.033 0.000 0.927 148 S CB 0.066 63.256 63.200 -0.015 0.000 0.772 148 S HN 0.470 nan 8.310 nan 0.000 0.533 149 Q N 0.647 120.502 119.800 0.091 0.000 2.282 149 Q HA 0.287 4.628 4.340 0.002 0.000 0.206 149 Q C 0.548 176.608 176.000 0.100 0.000 0.878 149 Q CA 0.030 55.881 55.803 0.080 0.000 0.944 149 Q CB 0.049 28.819 28.738 0.054 0.000 1.100 149 Q HN 0.702 nan 8.270 nan 0.000 0.509 150 I N -1.546 119.114 120.570 0.150 0.000 2.566 150 I HA 0.384 4.555 4.170 0.002 0.000 0.303 150 I C -0.239 175.963 176.117 0.142 0.000 0.983 150 I CA -0.897 60.487 61.300 0.140 0.000 1.235 150 I CB 0.986 39.081 38.000 0.158 0.000 1.386 150 I HN -0.270 nan 8.210 nan 0.000 0.494 151 N N 4.182 122.937 118.700 0.091 0.000 2.472 151 N HA 0.308 5.049 4.740 0.002 0.000 0.277 151 N C -0.733 174.818 175.510 0.068 0.000 1.081 151 N CA -0.417 52.682 53.050 0.081 0.000 0.973 151 N CB 2.179 40.698 38.487 0.053 0.000 1.105 151 N HN 0.445 nan 8.380 nan 0.000 0.470 152 V N 4.264 124.236 119.914 0.096 0.000 2.461 152 V HA 0.226 4.348 4.120 0.002 0.000 0.275 152 V C -1.772 174.371 176.094 0.082 0.000 1.047 152 V CA -1.324 61.040 62.300 0.106 0.000 0.955 152 V CB 0.856 32.783 31.823 0.174 0.000 0.988 152 V HN 0.541 nan 8.190 nan 0.000 0.471 153 P HA 0.267 nan 4.420 nan 0.000 0.271 153 P C -0.458 176.840 177.300 -0.004 0.000 1.218 153 P CA -0.278 62.824 63.100 0.002 0.000 0.780 153 P CB 0.635 32.305 31.700 -0.050 0.000 0.901 154 K N 0.226 120.615 120.400 -0.017 0.000 2.106 154 K HA 0.395 4.716 4.320 0.002 0.000 0.246 154 K C 0.333 176.897 176.600 -0.059 0.000 0.987 154 K CA -0.651 55.624 56.287 -0.021 0.000 0.904 154 K CB 0.876 33.374 32.500 -0.002 0.000 1.071 154 K HN 0.338 nan 8.250 nan 0.000 0.453 155 T N 0.797 115.315 114.554 -0.061 0.000 2.901 155 T HA 0.108 4.460 4.350 0.002 0.000 0.301 155 T C 0.588 175.242 174.700 -0.075 0.000 1.012 155 T CA 0.220 62.262 62.100 -0.097 0.000 1.135 155 T CB 0.285 69.101 68.868 -0.086 0.000 0.936 155 T HN 0.602 nan 8.240 nan 0.000 0.539 156 M N 2.769 122.308 119.600 -0.101 0.000 2.251 156 M HA 0.367 4.848 4.480 0.002 0.000 0.308 156 M C 0.401 176.645 176.300 -0.094 0.000 0.967 156 M CA -0.093 55.160 55.300 -0.078 0.000 1.103 156 M CB 0.542 33.100 32.600 -0.070 0.000 1.815 156 M HN 0.645 nan 8.290 nan 0.000 0.623 157 E N 0.874 120.989 120.200 -0.142 0.000 2.191 157 E HA 0.320 4.671 4.350 0.002 0.000 0.274 157 E C -1.007 175.459 176.600 -0.223 0.000 0.948 157 E CA -0.351 55.952 56.400 -0.161 0.000 0.802 157 E CB 1.613 31.209 29.700 -0.174 0.000 1.137 157 E HN 0.072 nan 8.360 nan 0.000 0.397 158 S N 1.655 117.251 115.700 -0.173 0.000 2.531 158 S HA 0.408 4.880 4.470 0.002 0.000 0.279 158 S C 0.822 175.247 174.600 -0.292 0.000 1.305 158 S CA 0.397 58.488 58.200 -0.182 0.000 1.058 158 S CB 1.130 64.287 63.200 -0.072 0.000 0.899 158 S HN 0.880 nan 8.310 nan 0.000 0.493 159 G N 3.010 111.514 108.800 -0.493 0.000 2.317 159 G HA2 -0.237 3.724 3.960 0.002 0.000 0.227 159 G HA3 -0.237 3.724 3.960 0.002 0.000 0.227 159 G C 0.170 174.496 174.900 -0.957 0.000 1.042 159 G CA 0.031 44.821 45.100 -0.516 0.000 0.623 159 G HN 0.733 nan 8.290 nan 0.000 0.509 160 T N 1.782 115.766 114.554 -0.950 0.000 2.767 160 T HA 0.641 4.993 4.350 0.002 0.000 0.288 160 T C -0.713 173.317 174.700 -1.116 0.000 0.963 160 T CA 0.044 61.639 62.100 -0.842 0.000 1.019 160 T CB 0.969 69.563 68.868 -0.457 0.000 0.923 160 T HN 0.291 nan 8.240 nan 0.000 0.468 161 F N 2.578 122.151 119.950 -0.629 0.000 2.529 161 F HA 0.615 5.144 4.527 0.003 0.000 0.320 161 F C -0.051 175.253 175.800 -0.826 0.000 1.118 161 F CA -1.248 56.320 58.000 -0.720 0.000 0.915 161 F CB 1.262 39.766 39.000 -0.827 0.000 1.161 161 F HN 0.327 nan 8.300 nan 0.000 0.445 162 I N 1.975 122.365 120.570 -0.299 0.000 2.474 162 I HA 0.466 4.638 4.170 0.002 0.000 0.294 162 I C -0.024 176.066 176.117 -0.045 0.000 1.005 162 I CA -0.766 60.418 61.300 -0.193 0.000 1.113 162 I CB 2.295 40.206 38.000 -0.149 0.000 1.289 162 I HN 0.636 nan 8.210 nan 0.000 0.436 163 T N 0.069 114.670 114.554 0.079 0.000 2.934 163 T HA 0.364 4.716 4.350 0.002 0.000 0.283 163 T C -0.212 174.594 174.700 0.177 0.000 1.005 163 T CA -0.961 61.230 62.100 0.152 0.000 1.041 163 T CB 1.312 70.327 68.868 0.245 0.000 1.042 163 T HN 0.357 nan 8.240 nan 0.000 0.505 164 D N 1.351 121.842 120.400 0.152 0.000 2.357 164 D HA 0.145 4.786 4.640 0.002 0.000 0.242 164 D C 0.483 176.895 176.300 0.187 0.000 1.153 164 D CA -0.254 53.838 54.000 0.155 0.000 0.918 164 D CB 0.787 41.658 40.800 0.118 0.000 1.181 164 D HN 0.709 nan 8.370 nan 0.000 0.435 165 K N -0.624 119.901 120.400 0.209 0.000 2.448 165 K HA 0.236 4.557 4.320 0.002 0.000 0.278 165 K C -0.077 176.608 176.600 0.143 0.000 1.009 165 K CA -0.256 56.175 56.287 0.240 0.000 0.995 165 K CB 0.183 32.876 32.500 0.321 0.000 0.917 165 K HN 0.372 nan 8.250 nan 0.000 0.481 166 T N -1.298 113.321 114.554 0.109 0.000 2.916 166 T HA 0.484 4.835 4.350 0.002 0.000 0.292 166 T C -0.534 174.162 174.700 -0.006 0.000 1.055 166 T CA -1.054 61.080 62.100 0.057 0.000 1.009 166 T CB 1.590 70.501 68.868 0.071 0.000 1.118 166 T HN 0.333 nan 8.240 nan 0.000 0.497 167 V N 2.580 122.485 119.914 -0.015 0.000 2.448 167 V HA 0.616 4.738 4.120 0.002 0.000 0.295 167 V C -0.332 175.744 176.094 -0.030 0.000 1.025 167 V CA -0.943 61.327 62.300 -0.050 0.000 0.859 167 V CB 0.798 32.592 31.823 -0.049 0.000 0.988 167 V HN 0.994 nan 8.190 nan 0.000 0.431 168 L N 1.781 122.978 121.223 -0.044 0.000 2.331 168 L HA 0.963 5.304 4.340 0.002 0.000 0.275 168 L C -0.726 176.123 176.870 -0.035 0.000 1.022 168 L CA -0.197 54.626 54.840 -0.028 0.000 0.812 168 L CB 1.652 43.699 42.059 -0.020 0.000 1.257 168 L HN 0.541 nan 8.230 nan 0.000 0.435 169 D N 2.737 123.123 120.400 -0.024 0.000 2.549 169 D HA 0.508 5.149 4.640 0.002 0.000 0.251 169 D C -0.775 175.514 176.300 -0.019 0.000 1.153 169 D CA -0.250 53.735 54.000 -0.024 0.000 0.861 169 D CB 1.253 42.041 40.800 -0.019 0.000 1.207 169 D HN 0.703 nan 8.370 nan 0.000 0.543 170 M N 2.590 122.178 119.600 -0.021 0.000 2.255 170 M HA 0.246 4.727 4.480 0.002 0.000 0.336 170 M C 1.194 177.485 176.300 -0.015 0.000 1.135 170 M CA -0.493 54.797 55.300 -0.017 0.000 1.145 170 M CB 1.096 33.685 32.600 -0.019 0.000 1.473 170 M HN 0.119 nan 8.290 nan 0.000 0.462 171 K N 1.152 121.545 120.400 -0.012 0.000 2.476 171 K HA 0.158 4.479 4.320 0.002 0.000 0.196 171 K C 0.949 177.542 176.600 -0.010 0.000 1.025 171 K CA 0.042 56.323 56.287 -0.010 0.000 1.138 171 K CB -0.459 32.036 32.500 -0.009 0.000 0.860 171 K HN 0.770 nan 8.250 nan 0.000 0.515 172 A N 1.166 123.979 122.820 -0.012 0.000 1.935 172 A HA 0.122 4.443 4.320 0.002 0.000 0.211 172 A C 0.678 178.256 177.584 -0.011 0.000 1.388 172 A CA 0.825 52.855 52.037 -0.011 0.000 0.600 172 A CB 0.110 19.103 19.000 -0.012 0.000 1.011 172 A HN 0.225 nan 8.150 nan 0.000 0.481 173 M N 0.419 120.012 119.600 -0.013 0.000 2.213 173 M HA 0.220 4.701 4.480 0.002 0.000 0.243 173 M C -1.532 174.759 176.300 -0.015 0.000 0.979 173 M CA -0.501 54.791 55.300 -0.013 0.000 1.037 173 M CB 0.905 33.499 32.600 -0.011 0.000 2.200 173 M HN 0.576 nan 8.290 nan 0.000 0.465 174 D N 0.898 121.288 120.400 -0.017 0.000 2.686 174 D HA -0.132 4.510 4.640 0.002 0.000 0.235 174 D C -0.304 175.980 176.300 -0.026 0.000 1.160 174 D CA 0.833 54.820 54.000 -0.021 0.000 0.645 174 D CB -0.717 40.072 40.800 -0.019 0.000 1.039 174 D HN 0.492 nan 8.370 nan 0.000 0.423 175 S N 0.131 115.814 115.700 -0.027 0.000 3.149 175 S HA 0.055 4.526 4.470 0.002 0.000 0.228 175 S C 0.591 175.165 174.600 -0.044 0.000 1.393 175 S CA -0.369 57.811 58.200 -0.033 0.000 1.224 175 S CB 0.330 63.514 63.200 -0.027 0.000 1.112 175 S HN 0.165 nan 8.310 nan 0.000 0.502 176 K N 2.837 123.206 120.400 -0.051 0.000 2.349 176 K HA 0.267 4.588 4.320 0.002 0.000 0.288 176 K C 0.053 176.591 176.600 -0.103 0.000 1.058 176 K CA -0.106 56.141 56.287 -0.068 0.000 0.953 176 K CB 0.496 32.959 32.500 -0.061 0.000 0.997 176 K HN 0.385 nan 8.250 nan 0.000 0.477 177 S N 2.397 118.022 115.700 -0.125 0.000 2.571 177 S HA 0.366 4.837 4.470 0.002 0.000 0.284 177 S C -0.544 173.895 174.600 -0.267 0.000 1.128 177 S CA -1.266 56.818 58.200 -0.193 0.000 0.970 177 S CB 1.071 64.186 63.200 -0.142 0.000 1.039 177 S HN 0.396 nan 8.310 nan 0.000 0.485 178 N N 1.334 119.739 118.700 -0.491 0.000 2.503 178 N HA 0.597 5.338 4.740 0.002 0.000 0.267 178 N C 0.058 175.211 175.510 -0.594 0.000 1.214 178 N CA 0.059 52.706 53.050 -0.672 0.000 0.959 178 N CB 1.272 39.009 38.487 -1.250 0.000 1.142 178 N HN 1.007 nan 8.380 nan 0.000 0.455 179 G N -1.318 107.367 108.800 -0.191 0.000 2.753 179 G HA2 0.656 4.617 3.960 0.002 0.000 0.297 179 G HA3 0.656 4.617 3.960 0.002 0.000 0.297 179 G C -1.627 173.436 174.900 0.271 0.000 1.430 179 G CA -0.484 44.675 45.100 0.098 0.000 1.040 179 G HN 0.635 nan 8.290 nan 0.000 0.530 180 A N 1.793 124.797 122.820 0.307 0.000 2.371 180 A HA 0.870 5.191 4.320 0.002 0.000 0.311 180 A C -0.788 177.027 177.584 0.385 0.000 1.068 180 A CA -0.584 51.651 52.037 0.330 0.000 0.744 180 A CB 1.115 20.323 19.000 0.346 0.000 1.239 180 A HN 0.704 nan 8.150 nan 0.000 0.435 181 I N 1.389 122.238 120.570 0.465 0.000 2.474 181 I HA 0.703 4.874 4.170 0.002 0.000 0.294 181 I C 0.287 176.722 176.117 0.529 0.000 1.005 181 I CA -0.395 61.224 61.300 0.531 0.000 1.113 181 I CB 2.215 40.486 38.000 0.451 0.000 1.289 181 I HN 0.768 nan 8.210 nan 0.000 0.436 182 A N 5.424 128.545 122.820 0.502 0.000 2.515 182 A HA 0.893 5.214 4.320 0.002 0.000 0.298 182 A C -1.934 175.831 177.584 0.301 0.000 1.059 182 A CA -0.494 51.630 52.037 0.145 0.000 0.698 182 A CB 1.241 20.091 19.000 -0.249 0.000 1.289 182 A HN 0.839 nan 8.150 nan 0.000 0.404 183 W N 0.402 121.718 121.300 0.027 0.000 3.118 183 W HA 0.813 5.474 4.660 0.002 0.000 0.328 183 W C -0.638 175.835 176.519 -0.076 0.000 1.239 183 W CA -0.593 56.737 57.345 -0.025 0.000 1.176 183 W CB 1.173 30.647 29.460 0.024 0.000 1.433 183 W HN 0.902 nan 8.180 nan 0.000 0.562 184 S N 0.365 116.079 115.700 0.024 0.000 2.569 184 S HA 0.339 4.811 4.470 0.002 0.000 0.280 184 S C -0.193 174.398 174.600 -0.016 0.000 1.111 184 S CA -0.578 57.558 58.200 -0.106 0.000 0.887 184 S CB 1.346 64.453 63.200 -0.155 0.000 1.095 184 S HN 0.549 nan 8.310 nan 0.000 0.476 185 N N 1.410 120.093 118.700 -0.029 0.000 2.424 185 N HA 0.142 4.884 4.740 0.002 0.000 0.178 185 N C 0.142 175.644 175.510 -0.014 0.000 1.060 185 N CA 0.424 53.483 53.050 0.016 0.000 0.901 185 N CB 0.057 38.568 38.487 0.041 0.000 0.979 185 N HN 0.578 nan 8.380 nan 0.000 0.451 186 Q N -0.315 119.463 119.800 -0.037 0.000 2.394 186 Q HA 0.137 4.478 4.340 0.002 0.000 0.248 186 Q C 0.781 176.793 176.000 0.021 0.000 0.992 186 Q CA 0.240 56.039 55.803 -0.006 0.000 0.888 186 Q CB 0.820 29.558 28.738 -0.000 0.000 1.257 186 Q HN 0.186 nan 8.270 nan 0.000 0.462 187 T N -0.096 114.489 114.554 0.051 0.000 2.732 187 T HA -0.082 4.269 4.350 0.002 0.000 0.261 187 T C 0.814 175.631 174.700 0.195 0.000 1.040 187 T CA 1.003 63.157 62.100 0.091 0.000 1.145 187 T CB -0.009 68.899 68.868 0.066 0.000 0.866 187 T HN 0.716 nan 8.240 nan 0.000 0.427 188 S N 2.705 118.495 115.700 0.151 0.000 2.474 188 S HA 0.581 5.053 4.470 0.002 0.000 0.276 188 S C -0.515 174.219 174.600 0.224 0.000 1.227 188 S CA -1.074 57.218 58.200 0.153 0.000 1.050 188 S CB -0.359 62.875 63.200 0.057 0.000 0.939 188 S HN 0.498 nan 8.310 nan 0.000 0.490 189 F N -0.659 119.278 119.950 -0.021 0.000 2.711 189 F HA 0.837 5.365 4.527 0.002 0.000 0.313 189 F C -1.298 174.484 175.800 -0.029 0.000 1.141 189 F CA -0.943 57.036 58.000 -0.034 0.000 0.941 189 F CB 1.311 40.295 39.000 -0.027 0.000 1.349 189 F HN 0.419 nan 8.300 nan 0.000 0.464 190 T N 0.651 115.081 114.554 -0.207 0.000 3.011 190 T HA 0.242 4.593 4.350 0.002 0.000 0.303 190 T C -0.227 174.420 174.700 -0.087 0.000 0.997 190 T CA -0.592 61.326 62.100 -0.303 0.000 1.007 190 T CB 1.155 69.911 68.868 -0.187 0.000 1.017 190 T HN 0.900 nan 8.240 nan 0.000 0.443 191 c N 1.390 119.959 118.600 -0.052 0.000 2.448 191 c HA 0.000 4.572 4.570 0.002 0.000 0.280 191 c C 2.683 176.793 174.090 0.033 0.000 1.398 191 c CA 0.269 56.652 56.329 0.089 0.000 1.774 191 c CB -0.864 41.762 42.510 0.193 0.000 1.888 191 c HN 0.947 nan 8.230 nan 0.000 0.519 192 Q N 0.391 120.170 119.800 -0.035 0.000 2.369 192 Q HA -0.123 4.218 4.340 0.002 0.000 0.206 192 Q C 0.813 176.772 176.000 -0.068 0.000 0.963 192 Q CA 1.069 56.844 55.803 -0.047 0.000 0.894 192 Q CB 0.086 28.788 28.738 -0.060 0.000 0.965 192 Q HN 0.591 nan 8.270 nan 0.000 0.475 193 D N -0.892 119.457 120.400 -0.086 0.000 2.479 193 D HA 0.049 4.690 4.640 0.002 0.000 0.216 193 D C 1.584 177.794 176.300 -0.151 0.000 1.110 193 D CA 0.117 54.054 54.000 -0.105 0.000 0.841 193 D CB 0.355 41.098 40.800 -0.095 0.000 1.040 193 D HN 0.402 nan 8.370 nan 0.000 0.505 194 I N -2.469 117.975 120.570 -0.210 0.000 2.439 194 I HA 0.003 4.174 4.170 0.002 0.000 0.251 194 I C 1.020 176.841 176.117 -0.494 0.000 1.139 194 I CA 0.975 62.049 61.300 -0.376 0.000 1.438 194 I CB -0.482 37.214 38.000 -0.506 0.000 1.085 194 I HN -0.259 nan 8.210 nan 0.000 0.427 195 F N 2.851 122.653 119.950 -0.246 0.000 2.777 195 F HA 0.312 4.840 4.527 0.002 0.000 0.291 195 F C 1.037 176.608 175.800 -0.382 0.000 1.187 195 F CA -0.525 57.244 58.000 -0.386 0.000 1.406 195 F CB -0.128 38.433 39.000 -0.731 0.000 0.982 195 F HN 0.029 nan 8.300 nan 0.000 0.509 196 K N 2.273 122.589 120.400 -0.141 0.000 2.118 196 K HA 0.231 4.552 4.320 0.002 0.000 0.267 196 K C -0.125 176.421 176.600 -0.091 0.000 0.991 196 K CA -0.271 55.944 56.287 -0.121 0.000 0.916 196 K CB 0.823 33.259 32.500 -0.106 0.000 1.041 196 K HN 0.395 nan 8.250 nan 0.000 0.455 197 E N 1.054 121.212 120.200 -0.071 0.000 6.582 197 E HA -0.130 4.221 4.350 0.002 0.000 0.193 197 E C -1.489 175.092 176.600 -0.031 0.000 1.234 197 E CA 0.317 56.689 56.400 -0.045 0.000 1.476 197 E CB -1.844 27.830 29.700 -0.043 0.000 0.955 197 E HN 0.719 nan 8.360 nan 0.000 0.300 198 T N 0.000 114.544 114.554 -0.016 0.000 3.816 198 T HA 0.000 4.351 4.350 0.002 0.000 0.228 198 T CA 0.000 62.104 62.100 0.006 0.000 1.349 198 T CB 0.000 68.882 68.868 0.023 0.000 0.612 198 T HN 0.000 nan 8.240 nan 0.000 0.658