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 1zrb_1_A DATA FIRST_RESID 1 DATA SEQUENCE cGLRPLFEKK SLEIXIVEGS DAEIGMSPWQ VMLFRSPQEL LcGASLISDR DATA SEQUENCE WVLTAAHcLT ENDLLVRIGK HSRTRYRNIE KISMLEKIYI HPRYNWENLD DATA SEQUENCE RDIALMKLKK PVAFSDYIHP VcLPDRETLL QAGYKGRVTG WGNLKEXXXG DATA SEQUENCE QPSVLQVVNL PIVERPVcKD STRIRITDNM FcAYKKRGDA cEGDSGGPFV DATA SEQUENCE MKSNNRWYQM GIVSWGEXGc RDGKYGFYTH VFRLKKWIQK VIDQFG 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.105 174.090 0.026 0.000 1.270 1 c CA 0.000 56.322 56.329 -0.011 0.000 1.963 1 c CB 0.000 42.452 42.510 -0.097 0.000 2.134 2 G N 0.878 109.716 108.800 0.063 0.000 2.175 2 G HA2 -0.209 3.712 3.960 -0.065 0.000 0.265 2 G HA3 -0.209 3.712 3.960 -0.065 0.000 0.265 2 G C -0.302 174.807 174.900 0.348 0.000 0.979 2 G CA 0.788 45.928 45.100 0.067 0.000 0.663 2 G HN 1.366 nan 8.290 nan 0.000 0.533 3 L N 0.834 122.246 121.223 0.316 0.000 2.295 3 L HA 0.472 4.773 4.340 -0.065 0.000 0.281 3 L C 0.800 177.667 176.870 -0.005 0.000 1.018 3 L CA -0.906 54.048 54.840 0.191 0.000 0.841 3 L CB 1.210 43.326 42.059 0.094 0.000 1.218 3 L HN 0.081 nan 8.230 nan 0.000 0.424 4 R N 3.812 124.377 120.500 0.109 0.000 2.347 4 R HA 0.155 4.456 4.340 -0.065 0.000 0.304 4 R C -1.617 174.595 176.300 -0.146 0.000 1.072 4 R CA -1.571 54.487 56.100 -0.070 0.000 0.980 4 R CB 0.675 31.004 30.300 0.049 0.000 0.986 4 R HN 0.296 nan 8.270 nan 0.000 0.448 5 P HA -0.182 nan 4.420 nan 0.000 0.216 5 P C 0.647 177.802 177.300 -0.242 0.000 1.153 5 P CA 1.377 64.324 63.100 -0.255 0.000 0.858 5 P CB 0.224 31.758 31.700 -0.277 0.000 0.789 6 L N -4.125 116.920 121.223 -0.298 0.000 2.592 6 L HA 0.121 4.422 4.340 -0.065 0.000 0.227 6 L C 1.183 177.570 176.870 -0.805 0.000 1.127 6 L CA 0.413 54.945 54.840 -0.514 0.000 0.884 6 L CB -0.195 41.500 42.059 -0.607 0.000 1.065 6 L HN -0.015 nan 8.230 nan 0.000 0.457 7 F N -0.819 119.080 119.950 -0.085 0.000 1.996 7 F HA 0.118 4.604 4.527 -0.069 0.000 0.222 7 F C 2.097 177.900 175.800 0.004 0.000 1.203 7 F CA -0.330 57.656 58.000 -0.024 0.000 1.296 7 F CB -0.148 38.859 39.000 0.011 0.000 1.782 7 F HN -0.302 nan 8.300 nan 0.000 0.334 8 E N 1.014 121.369 120.200 0.258 0.000 2.097 8 E HA -0.238 4.073 4.350 -0.065 0.000 0.196 8 E C 1.738 178.375 176.600 0.061 0.000 1.000 8 E CA 1.560 58.052 56.400 0.154 0.000 0.804 8 E CB -0.247 29.556 29.700 0.172 0.000 0.740 8 E HN 0.194 nan 8.360 nan 0.000 0.454 9 K N 0.387 120.794 120.400 0.012 0.000 2.280 9 K HA -0.088 4.193 4.320 -0.065 0.000 0.202 9 K C 0.905 177.483 176.600 -0.036 0.000 1.047 9 K CA 1.072 57.342 56.287 -0.029 0.000 0.942 9 K CB 0.184 32.635 32.500 -0.081 0.000 0.739 9 K HN -0.045 nan 8.250 nan 0.000 0.457 10 K N -0.662 119.710 120.400 -0.046 0.000 2.387 10 K HA 0.098 4.379 4.320 -0.065 0.000 0.203 10 K C -0.045 176.540 176.600 -0.025 0.000 1.030 10 K CA 0.120 56.373 56.287 -0.056 0.000 1.099 10 K CB 1.083 33.517 32.500 -0.110 0.000 0.863 10 K HN -0.012 nan 8.250 nan 0.000 0.529 11 S N 1.204 116.910 115.700 0.009 0.000 3.682 11 S HA -0.145 4.286 4.470 -0.065 0.000 0.354 11 S C -0.256 174.371 174.600 0.045 0.000 1.034 11 S CA 0.293 58.513 58.200 0.032 0.000 1.084 11 S CB -1.237 61.972 63.200 0.016 0.000 0.903 11 S HN 0.283 nan 8.310 nan 0.000 0.470 12 L N 1.058 122.325 121.223 0.072 0.000 2.346 12 L HA 0.636 4.937 4.340 -0.065 0.000 0.274 12 L C 0.691 177.733 176.870 0.287 0.000 1.007 12 L CA -0.846 54.061 54.840 0.110 0.000 0.818 12 L CB 1.683 43.740 42.059 -0.003 0.000 1.284 12 L HN 0.342 nan 8.230 nan 0.000 0.424 13 E N 1.637 121.993 120.200 0.259 0.000 2.664 13 E HA 0.811 5.122 4.350 -0.065 0.000 0.245 13 E C -0.611 176.132 176.600 0.238 0.000 1.016 13 E CA -0.570 55.972 56.400 0.236 0.000 0.963 13 E CB 1.881 31.649 29.700 0.115 0.000 1.360 13 E HN 0.423 nan 8.360 nan 0.000 0.472 17 V N 5.733 125.681 119.914 0.057 0.000 2.427 17 V HA 0.462 4.543 4.120 -0.065 0.000 0.286 17 V C 0.765 176.891 176.094 0.052 0.000 1.034 17 V CA -0.323 62.007 62.300 0.051 0.000 0.893 17 V CB 1.371 33.225 31.823 0.052 0.000 0.982 17 V HN 0.850 nan 8.190 nan 0.000 0.452 18 E N 1.735 121.959 120.200 0.041 0.000 2.513 18 E HA -0.181 4.131 4.350 -0.065 0.000 0.257 18 E C 0.503 177.127 176.600 0.040 0.000 1.098 18 E CA 1.014 57.436 56.400 0.038 0.000 0.752 18 E CB -1.169 28.557 29.700 0.043 0.000 1.324 18 E HN 1.004 nan 8.360 nan 0.000 0.403 19 G N -0.281 108.537 108.800 0.031 0.000 2.890 19 G HA2 0.734 4.655 3.960 -0.065 0.000 0.189 19 G HA3 0.734 4.655 3.960 -0.065 0.000 0.189 19 G C -0.093 174.813 174.900 0.010 0.000 1.342 19 G CA 0.372 45.486 45.100 0.022 0.000 1.026 19 G HN 0.414 nan 8.290 nan 0.000 0.579 20 S N -1.272 114.427 115.700 -0.003 0.000 2.638 20 S HA 0.480 4.911 4.470 -0.065 0.000 0.274 20 S C -1.751 172.842 174.600 -0.012 0.000 1.157 20 S CA -0.848 57.351 58.200 -0.002 0.000 0.826 20 S CB 1.938 65.139 63.200 0.003 0.000 1.139 20 S HN 0.352 nan 8.310 nan 0.000 0.474 21 D N 1.699 122.102 120.400 0.004 0.000 2.455 21 D HA 0.492 5.093 4.640 -0.065 0.000 0.241 21 D C 0.572 176.890 176.300 0.031 0.000 1.138 21 D CA 0.460 54.470 54.000 0.016 0.000 0.877 21 D CB 0.903 41.736 40.800 0.055 0.000 1.187 21 D HN 0.863 nan 8.370 nan 0.000 0.451 22 A N 2.932 125.774 122.820 0.037 0.000 2.386 22 A HA 0.183 4.464 4.320 -0.065 0.000 0.248 22 A C 0.525 178.183 177.584 0.123 0.000 1.082 22 A CA -0.348 51.709 52.037 0.033 0.000 0.789 22 A CB 0.321 19.311 19.000 -0.017 0.000 1.025 22 A HN 0.537 nan 8.150 nan 0.000 0.490 23 E N 0.427 120.646 120.200 0.033 0.000 2.349 23 E HA 0.308 4.619 4.350 -0.065 0.000 0.262 23 E C -0.533 176.081 176.600 0.024 0.000 1.088 23 E CA -0.337 56.096 56.400 0.056 0.000 0.899 23 E CB 0.816 30.591 29.700 0.125 0.000 1.044 23 E HN 0.563 nan 8.360 nan 0.000 0.420 24 I N 1.677 122.217 120.570 -0.049 0.000 2.683 24 I HA -0.047 4.085 4.170 -0.065 0.000 0.286 24 I C 1.375 177.548 176.117 0.095 0.000 1.175 24 I CA 0.872 62.117 61.300 -0.092 0.000 1.429 24 I CB -0.025 37.921 38.000 -0.090 0.000 1.371 24 I HN 0.894 nan 8.210 nan 0.000 0.569 25 G N 5.046 113.911 108.800 0.108 0.000 2.155 25 G HA2 -0.347 3.574 3.960 -0.065 0.000 0.257 25 G HA3 -0.347 3.574 3.960 -0.065 0.000 0.257 25 G C 0.851 175.793 174.900 0.069 0.000 0.983 25 G CA 0.631 45.774 45.100 0.072 0.000 0.676 25 G HN 0.726 nan 8.290 nan 0.000 0.528 26 M N -0.113 119.479 119.600 -0.014 0.000 2.200 26 M HA 0.143 4.584 4.480 -0.065 0.000 0.265 26 M C 0.886 176.810 176.300 -0.627 0.000 1.066 26 M CA 1.935 57.043 55.300 -0.321 0.000 1.127 26 M CB 0.250 32.660 32.600 -0.317 0.000 1.379 26 M HN 0.155 nan 8.290 nan 0.000 0.420 27 S N 1.009 116.332 115.700 -0.629 0.000 2.112 27 S HA 0.284 4.715 4.470 -0.065 0.000 0.151 27 S C -1.968 172.032 174.600 -1.000 0.000 1.723 27 S CA -1.053 56.524 58.200 -1.038 0.000 1.263 27 S CB 0.917 63.767 63.200 -0.583 0.000 1.194 27 S HN 0.309 nan 8.310 nan 0.000 0.419 28 P HA -0.063 nan 4.420 nan 0.000 0.226 28 P C 0.581 177.719 177.300 -0.270 0.000 1.146 28 P CA 0.822 63.628 63.100 -0.490 0.000 0.773 28 P CB -0.221 31.263 31.700 -0.360 0.000 0.772 29 W N -0.859 120.449 121.300 0.013 0.000 3.290 29 W HA 0.421 5.047 4.660 -0.056 0.000 0.287 29 W C 0.645 177.203 176.519 0.066 0.000 1.288 29 W CA -0.704 56.661 57.345 0.034 0.000 1.725 29 W CB -1.473 27.993 29.460 0.010 0.000 1.103 29 W HN -0.153 nan 8.180 nan 0.000 0.670 30 Q N 2.205 122.042 119.800 0.062 0.000 2.311 30 Q HA 0.319 4.620 4.340 -0.065 0.000 0.272 30 Q C -0.761 175.393 176.000 0.257 0.000 1.012 30 Q CA 0.290 56.177 55.803 0.140 0.000 0.891 30 Q CB 0.938 29.641 28.738 -0.058 0.000 1.201 30 Q HN 0.115 nan 8.270 nan 0.000 0.391 31 V N 5.462 125.565 119.914 0.315 0.000 2.735 31 V HA 0.450 4.531 4.120 -0.065 0.000 0.310 31 V C -0.485 175.855 176.094 0.410 0.000 1.061 31 V CA -0.884 61.609 62.300 0.321 0.000 0.913 31 V CB 1.944 33.914 31.823 0.245 0.000 1.005 31 V HN 0.945 nan 8.190 nan 0.000 0.428 32 M N 4.959 124.736 119.600 0.295 0.000 2.205 32 M HA 0.567 5.008 4.480 -0.065 0.000 0.344 32 M C -1.540 174.851 176.300 0.153 0.000 1.085 32 M CA -0.571 54.846 55.300 0.195 0.000 1.001 32 M CB 1.097 33.550 32.600 -0.245 0.000 1.626 32 M HN 0.544 nan 8.290 nan 0.000 0.442 33 L N 5.696 127.024 121.223 0.175 0.000 2.278 33 L HA 0.389 4.690 4.340 -0.065 0.000 0.287 33 L C -1.071 175.908 176.870 0.182 0.000 1.072 33 L CA -0.260 54.669 54.840 0.149 0.000 0.819 33 L CB 0.508 42.633 42.059 0.110 0.000 1.176 33 L HN 0.637 nan 8.230 nan 0.000 0.435 34 F N 4.379 124.322 119.950 -0.011 0.000 2.467 34 F HA 0.482 4.982 4.527 -0.045 0.000 0.336 34 F C 0.484 176.271 175.800 -0.022 0.000 1.123 34 F CA -0.596 57.386 58.000 -0.030 0.000 0.964 34 F CB 1.265 40.236 39.000 -0.048 0.000 1.136 34 F HN 0.416 nan 8.300 nan 0.000 0.447 35 R N 1.739 121.924 120.500 -0.525 0.000 2.650 35 R HA 0.427 4.728 4.340 -0.065 0.000 0.232 35 R C -0.237 175.763 176.300 -0.501 0.000 1.247 35 R CA -0.085 55.780 56.100 -0.392 0.000 1.061 35 R CB 0.515 30.625 30.300 -0.316 0.000 1.279 35 R HN 0.735 nan 8.270 nan 0.000 0.549 36 S N 2.180 117.800 115.700 -0.132 0.000 2.481 36 S HA 0.184 4.615 4.470 -0.065 0.000 0.282 36 S C -1.925 172.613 174.600 -0.105 0.000 1.243 36 S CA -1.225 56.912 58.200 -0.105 0.000 1.078 36 S CB 0.421 63.583 63.200 -0.063 0.000 0.916 36 S HN 0.440 nan 8.310 nan 0.000 0.495 37 P HA 0.178 nan 4.420 nan 0.000 0.279 37 P C -0.711 176.468 177.300 -0.201 0.000 1.239 37 P CA -0.547 62.485 63.100 -0.113 0.000 0.789 37 P CB 0.504 32.156 31.700 -0.080 0.000 0.933 38 Q N 2.081 121.767 119.800 -0.190 0.000 2.275 38 Q HA 0.041 4.342 4.340 -0.065 0.000 0.293 38 Q C 0.432 176.206 176.000 -0.377 0.000 1.129 38 Q CA 0.948 56.539 55.803 -0.354 0.000 0.971 38 Q CB 0.025 28.790 28.738 0.044 0.000 1.098 38 Q HN 0.532 nan 8.270 nan 0.000 0.386 39 E N 1.462 121.205 120.200 -0.762 0.000 2.409 39 E HA 0.296 4.608 4.350 -0.065 0.000 0.280 39 E C -1.549 174.865 176.600 -0.311 0.000 1.079 39 E CA -1.048 55.154 56.400 -0.329 0.000 0.840 39 E CB 0.539 30.134 29.700 -0.175 0.000 1.309 39 E HN 0.289 nan 8.360 nan 0.000 0.447 40 L N 2.126 123.343 121.223 -0.010 0.000 2.455 40 L HA 0.097 4.398 4.340 -0.065 0.000 0.272 40 L C -0.111 176.769 176.870 0.017 0.000 1.174 40 L CA -0.067 54.816 54.840 0.073 0.000 0.869 40 L CB 0.779 42.898 42.059 0.101 0.000 1.130 40 L HN 0.772 nan 8.230 nan 0.000 0.474 41 L N 4.180 125.424 121.223 0.035 0.000 2.445 41 L HA 0.291 4.592 4.340 -0.065 0.000 0.207 41 L C 0.159 177.067 176.870 0.064 0.000 1.053 41 L CA 0.689 55.540 54.840 0.020 0.000 0.841 41 L CB 0.319 42.373 42.059 -0.008 0.000 1.074 41 L HN 0.797 nan 8.230 nan 0.000 0.479 42 c N -2.567 116.095 118.600 0.105 0.000 3.167 42 c HA 0.545 5.076 4.570 -0.065 0.000 0.348 42 c C 0.376 174.582 174.090 0.194 0.000 1.394 42 c CA -0.661 55.742 56.329 0.124 0.000 1.204 42 c CB 0.940 43.482 42.510 0.052 0.000 1.467 42 c HN 0.515 nan 8.230 nan 0.000 0.446 43 G N 0.010 108.931 108.800 0.202 0.000 2.531 43 G HA2 0.940 4.861 3.960 -0.065 0.000 0.313 43 G HA3 0.940 4.861 3.960 -0.065 0.000 0.313 43 G C -0.623 174.400 174.900 0.205 0.000 1.238 43 G CA 0.409 45.665 45.100 0.259 0.000 0.994 43 G HN 1.819 nan 8.290 nan 0.000 0.493 44 A N -0.994 121.963 122.820 0.229 0.000 2.483 44 A HA 0.838 5.119 4.320 -0.065 0.000 0.294 44 A C -0.472 177.254 177.584 0.236 0.000 1.077 44 A CA 0.190 52.352 52.037 0.209 0.000 0.633 44 A CB 0.903 20.019 19.000 0.193 0.000 1.318 44 A HN 2.159 nan 8.150 nan 0.000 0.455 45 S N -0.749 115.092 115.700 0.235 0.000 2.564 45 S HA 0.696 5.127 4.470 -0.065 0.000 0.274 45 S C -1.305 173.446 174.600 0.252 0.000 1.124 45 S CA -0.567 57.791 58.200 0.264 0.000 0.869 45 S CB 1.438 64.781 63.200 0.237 0.000 1.105 45 S HN 1.869 nan 8.310 nan 0.000 0.472 46 L N 3.028 124.420 121.223 0.281 0.000 2.265 46 L HA 0.570 4.871 4.340 -0.065 0.000 0.288 46 L C 0.488 177.483 176.870 0.208 0.000 1.058 46 L CA -0.386 54.607 54.840 0.254 0.000 0.809 46 L CB 0.559 42.773 42.059 0.259 0.000 1.179 46 L HN 0.862 nan 8.230 nan 0.000 0.429 47 I N 1.137 121.830 120.570 0.205 0.000 4.139 47 I HA 0.426 4.557 4.170 -0.065 0.000 0.335 47 I C 0.269 176.482 176.117 0.159 0.000 1.327 47 I CA 0.209 61.596 61.300 0.145 0.000 1.112 47 I CB 0.070 38.150 38.000 0.133 0.000 1.058 47 I HN 0.594 nan 8.210 nan 0.000 0.396 48 S N 0.457 116.306 115.700 0.249 0.000 2.655 48 S HA 0.171 4.602 4.470 -0.065 0.000 0.266 48 S C -0.261 174.569 174.600 0.384 0.000 1.149 48 S CA -0.031 58.352 58.200 0.306 0.000 0.818 48 S CB 0.926 64.311 63.200 0.308 0.000 1.130 48 S HN 0.246 nan 8.310 nan 0.000 0.476 49 D N -0.161 120.451 120.400 0.354 0.000 2.371 49 D HA 0.029 4.630 4.640 -0.065 0.000 0.221 49 D C 1.042 177.401 176.300 0.099 0.000 0.986 49 D CA 0.588 54.691 54.000 0.171 0.000 0.899 49 D CB -0.125 40.569 40.800 -0.177 0.000 0.902 49 D HN 0.564 nan 8.370 nan 0.000 0.530 50 R N -1.877 118.701 120.500 0.129 0.000 2.541 50 R HA 0.231 4.532 4.340 -0.065 0.000 0.332 50 R C -1.045 175.118 176.300 -0.227 0.000 0.951 50 R CA -0.478 55.587 56.100 -0.057 0.000 1.136 50 R CB 0.533 30.758 30.300 -0.126 0.000 1.449 50 R HN 0.003 nan 8.270 nan 0.000 0.531 51 W N 0.123 121.485 121.300 0.104 0.000 2.785 51 W HA 0.528 5.150 4.660 -0.065 0.000 0.333 51 W C -0.863 175.729 176.519 0.121 0.000 1.062 51 W CA -0.683 56.723 57.345 0.103 0.000 1.233 51 W CB 1.980 31.486 29.460 0.076 0.000 1.413 51 W HN -0.357 nan 8.180 nan 0.000 0.489 52 V N 4.608 124.740 119.914 0.362 0.000 2.588 52 V HA 0.443 4.524 4.120 -0.065 0.000 0.304 52 V C -0.899 175.374 176.094 0.300 0.000 1.042 52 V CA -1.061 61.408 62.300 0.281 0.000 0.877 52 V CB 1.611 33.556 31.823 0.204 0.000 0.996 52 V HN 0.367 nan 8.190 nan 0.000 0.425 53 L N 4.301 125.681 121.223 0.261 0.000 2.309 53 L HA 0.902 5.203 4.340 -0.065 0.000 0.282 53 L C -0.029 176.969 176.870 0.213 0.000 1.036 53 L CA 0.952 55.943 54.840 0.251 0.000 0.806 53 L CB 1.890 44.086 42.059 0.228 0.000 1.220 53 L HN 0.860 nan 8.230 nan 0.000 0.429 54 T N 2.721 117.391 114.554 0.195 0.000 2.671 54 T HA 0.783 5.094 4.350 -0.065 0.000 0.300 54 T C -1.466 173.285 174.700 0.086 0.000 1.238 54 T CA -0.070 62.110 62.100 0.134 0.000 1.020 54 T CB 1.104 70.034 68.868 0.104 0.000 1.503 54 T HN 0.884 nan 8.240 nan 0.000 0.497 55 A N 0.774 123.594 122.820 0.001 0.000 2.331 55 A HA 0.716 4.997 4.320 -0.065 0.000 0.283 55 A C 1.515 178.989 177.584 -0.184 0.000 1.142 55 A CA 0.275 52.273 52.037 -0.065 0.000 0.812 55 A CB 0.281 19.219 19.000 -0.103 0.000 1.074 55 A HN 1.229 nan 8.150 nan 0.000 0.497 56 A N 1.536 124.201 122.820 -0.258 0.000 1.948 56 A HA -0.213 4.068 4.320 -0.065 0.000 0.220 56 A C 1.833 179.172 177.584 -0.409 0.000 1.177 56 A CA 1.954 53.700 52.037 -0.485 0.000 0.636 56 A CB -1.077 17.251 19.000 -1.120 0.000 0.815 56 A HN 1.128 nan 8.150 nan 0.000 0.449 57 H N -1.792 117.138 119.070 -0.233 0.000 2.521 57 H HA -0.081 4.436 4.556 -0.065 0.000 0.286 57 H C 1.798 177.144 175.328 0.031 0.000 1.034 57 H CA 1.353 57.428 56.048 0.045 0.000 1.278 57 H CB -0.714 29.161 29.762 0.189 0.000 1.386 57 H HN 0.428 nan 8.280 nan 0.000 0.567 58 c N 1.195 119.542 118.600 -0.422 0.000 2.446 58 c HA 0.167 4.698 4.570 -0.065 0.000 0.279 58 c C 1.518 175.556 174.090 -0.086 0.000 1.366 58 c CA -0.035 56.142 56.329 -0.253 0.000 1.763 58 c CB -0.722 41.651 42.510 -0.229 0.000 1.929 58 c HN 0.353 nan 8.230 nan 0.000 0.509 59 L N -0.324 120.853 121.223 -0.077 0.000 2.331 59 L HA 0.401 4.702 4.340 -0.065 0.000 0.268 59 L C 0.308 177.161 176.870 -0.029 0.000 1.015 59 L CA -0.229 54.586 54.840 -0.042 0.000 0.807 59 L CB 0.935 42.972 42.059 -0.036 0.000 1.293 59 L HN -0.055 nan 8.230 nan 0.000 0.451 60 T N -1.178 113.349 114.554 -0.045 0.000 2.902 60 T HA 0.116 4.427 4.350 -0.065 0.000 0.280 60 T C 0.976 175.647 174.700 -0.049 0.000 0.992 60 T CA -0.711 61.359 62.100 -0.049 0.000 1.015 60 T CB 1.255 70.095 68.868 -0.047 0.000 1.044 60 T HN 0.614 nan 8.240 nan 0.000 0.520 61 E N 1.522 121.686 120.200 -0.060 0.000 2.160 61 E HA -0.193 4.118 4.350 -0.065 0.000 0.195 61 E C 1.121 177.697 176.600 -0.040 0.000 0.991 61 E CA 1.132 57.499 56.400 -0.056 0.000 0.810 61 E CB -0.445 29.208 29.700 -0.078 0.000 0.742 61 E HN 0.455 nan 8.360 nan 0.000 0.466 62 N N 1.130 119.806 118.700 -0.040 0.000 2.515 62 N HA -0.061 4.640 4.740 -0.065 0.000 0.185 62 N C 0.459 175.952 175.510 -0.028 0.000 1.109 62 N CA 0.673 53.704 53.050 -0.031 0.000 0.903 62 N CB 0.083 38.551 38.487 -0.031 0.000 0.969 62 N HN 0.184 nan 8.380 nan 0.000 0.450 63 D N 0.143 120.523 120.400 -0.033 0.000 2.333 63 D HA 0.147 4.748 4.640 -0.065 0.000 0.208 63 D C 0.626 176.903 176.300 -0.038 0.000 0.984 63 D CA 0.422 54.399 54.000 -0.039 0.000 0.873 63 D CB 0.746 41.519 40.800 -0.045 0.000 0.935 63 D HN 0.204 nan 8.370 nan 0.000 0.521 64 L N -0.227 120.984 121.223 -0.019 0.000 2.283 64 L HA 0.544 4.845 4.340 -0.065 0.000 0.259 64 L C -0.532 176.362 176.870 0.040 0.000 1.027 64 L CA -0.923 53.919 54.840 0.003 0.000 0.828 64 L CB 2.244 44.307 42.059 0.006 0.000 1.380 64 L HN -0.298 nan 8.230 nan 0.000 0.425 65 L N 0.490 121.770 121.223 0.095 0.000 2.350 65 L HA 0.642 4.943 4.340 -0.065 0.000 0.260 65 L C -1.163 175.781 176.870 0.123 0.000 1.015 65 L CA -0.951 53.957 54.840 0.113 0.000 0.821 65 L CB 2.723 44.883 42.059 0.169 0.000 1.370 65 L HN 0.171 nan 8.230 nan 0.000 0.416 66 V N 2.110 122.077 119.914 0.088 0.000 2.378 66 V HA 0.444 4.525 4.120 -0.065 0.000 0.288 66 V C -0.403 175.730 176.094 0.065 0.000 1.016 66 V CA -0.509 61.844 62.300 0.089 0.000 0.840 66 V CB 1.705 33.578 31.823 0.083 0.000 0.994 66 V HN 0.632 nan 8.190 nan 0.000 0.431 67 R N 6.037 126.564 120.500 0.046 0.000 2.265 67 R HA 0.661 4.962 4.340 -0.065 0.000 0.328 67 R C -0.990 175.339 176.300 0.048 0.000 0.969 67 R CA -0.366 55.729 56.100 -0.008 0.000 0.832 67 R CB 1.480 31.694 30.300 -0.143 0.000 1.139 67 R HN 0.576 nan 8.270 nan 0.000 0.457 68 I N 0.667 121.280 120.570 0.072 0.000 2.562 68 I HA 0.399 4.530 4.170 -0.065 0.000 0.301 68 I C 1.051 177.234 176.117 0.111 0.000 1.003 68 I CA -0.500 60.875 61.300 0.125 0.000 1.127 68 I CB 2.042 40.129 38.000 0.145 0.000 1.304 68 I HN 0.877 nan 8.210 nan 0.000 0.446 69 G N 3.357 112.246 108.800 0.148 0.000 2.136 69 G HA2 -0.220 3.701 3.960 -0.065 0.000 0.242 69 G HA3 -0.220 3.701 3.960 -0.065 0.000 0.242 69 G C 0.079 175.045 174.900 0.110 0.000 0.989 69 G CA -0.320 44.866 45.100 0.144 0.000 0.682 69 G HN 0.599 nan 8.290 nan 0.000 0.522 70 K N -1.263 119.235 120.400 0.164 0.000 2.098 70 K HA 0.604 4.885 4.320 -0.065 0.000 0.257 70 K C 0.768 177.603 176.600 0.392 0.000 0.999 70 K CA -0.225 56.166 56.287 0.173 0.000 0.924 70 K CB 1.114 33.627 32.500 0.021 0.000 1.028 70 K HN 0.336 nan 8.250 nan 0.000 0.466 71 H N -0.462 118.731 119.070 0.205 0.000 1.920 71 H HA 0.123 4.626 4.556 -0.088 0.000 0.186 71 H C 0.102 175.630 175.328 0.333 0.000 0.924 71 H CA 0.233 56.422 56.048 0.235 0.000 1.039 71 H CB 0.220 30.020 29.762 0.063 0.000 1.126 71 H HN 0.462 nan 8.280 nan 0.000 0.379 72 S N 0.784 116.538 115.700 0.090 0.000 2.562 72 S HA 0.082 4.514 4.470 -0.065 0.000 0.281 72 S C 1.484 176.037 174.600 -0.079 0.000 1.333 72 S CA -0.093 58.103 58.200 -0.008 0.000 1.052 72 S CB 0.841 64.033 63.200 -0.014 0.000 0.884 72 S HN 0.554 nan 8.310 nan 0.000 0.506 73 R N 1.841 122.285 120.500 -0.093 0.000 2.055 73 R HA -0.068 4.233 4.340 -0.065 0.000 0.228 73 R C 2.089 178.201 176.300 -0.314 0.000 1.143 73 R CA 2.155 58.032 56.100 -0.373 0.000 0.945 73 R CB -0.927 29.335 30.300 -0.064 0.000 0.841 73 R HN 0.853 nan 8.270 nan 0.000 0.429 74 T N -1.170 113.299 114.554 -0.141 0.000 3.051 74 T HA 0.224 4.535 4.350 -0.065 0.000 0.255 74 T C 0.667 175.316 174.700 -0.085 0.000 1.085 74 T CA -0.351 61.692 62.100 -0.094 0.000 1.109 74 T CB 0.112 68.965 68.868 -0.026 0.000 0.921 74 T HN -0.022 nan 8.240 nan 0.000 0.488 75 R N 0.990 121.441 120.500 -0.081 0.000 2.459 75 R HA 0.445 4.746 4.340 -0.065 0.000 0.281 75 R C -0.172 176.093 176.300 -0.059 0.000 1.050 75 R CA -0.889 55.183 56.100 -0.046 0.000 1.055 75 R CB 0.281 30.561 30.300 -0.034 0.000 1.045 75 R HN 0.352 nan 8.270 nan 0.000 0.495 76 Y N 1.536 121.761 120.300 -0.125 0.000 2.455 76 Y HA 0.356 4.882 4.550 -0.039 0.000 0.398 76 Y C 0.112 175.949 175.900 -0.105 0.000 1.386 76 Y CA -0.374 57.644 58.100 -0.137 0.000 1.816 76 Y CB 0.713 39.103 38.460 -0.115 0.000 1.740 76 Y HN 0.543 nan 8.280 nan 0.000 0.612 77 R N 0.969 121.059 120.500 -0.682 0.000 2.633 77 R HA 0.185 4.486 4.340 -0.065 0.000 0.255 77 R C -0.987 175.171 176.300 -0.238 0.000 1.106 77 R CA -0.128 55.713 56.100 -0.432 0.000 0.959 77 R CB 0.570 30.822 30.300 -0.080 0.000 1.259 77 R HN 0.853 nan 8.270 nan 0.000 0.453 78 N N 1.638 120.248 118.700 -0.150 0.000 2.936 78 N HA -0.213 4.489 4.740 -0.065 0.000 0.236 78 N C 0.174 175.623 175.510 -0.102 0.000 0.930 78 N CA 2.113 55.113 53.050 -0.083 0.000 0.966 78 N CB -1.109 37.343 38.487 -0.058 0.000 1.090 78 N HN 0.639 nan 8.380 nan 0.000 0.592 79 I N -0.217 120.239 120.570 -0.189 0.000 3.623 79 I HA 0.039 4.170 4.170 -0.065 0.000 0.253 79 I C 1.008 177.046 176.117 -0.132 0.000 1.144 79 I CA -0.167 61.001 61.300 -0.220 0.000 1.461 79 I CB 0.114 37.856 38.000 -0.431 0.000 1.575 79 I HN 0.133 nan 8.210 nan 0.000 0.445 80 E N 2.906 122.988 120.200 -0.196 0.000 2.345 80 E HA 0.297 4.608 4.350 -0.065 0.000 0.259 80 E C -0.824 175.740 176.600 -0.060 0.000 1.117 80 E CA -0.514 55.817 56.400 -0.116 0.000 0.913 80 E CB 0.925 30.518 29.700 -0.177 0.000 1.057 80 E HN -0.086 nan 8.360 nan 0.000 0.432 81 K N 2.154 122.558 120.400 0.007 0.000 2.443 81 K HA 0.441 4.722 4.320 -0.065 0.000 0.252 81 K C -0.787 175.841 176.600 0.047 0.000 0.933 81 K CA -0.591 55.721 56.287 0.041 0.000 0.792 81 K CB 1.746 34.281 32.500 0.060 0.000 1.185 81 K HN 0.572 nan 8.250 nan 0.000 0.425 82 I N 1.940 122.545 120.570 0.058 0.000 2.321 82 I HA 0.235 4.366 4.170 -0.065 0.000 0.291 82 I C -0.023 176.117 176.117 0.038 0.000 0.998 82 I CA -0.370 60.957 61.300 0.045 0.000 1.227 82 I CB 1.526 39.554 38.000 0.047 0.000 1.368 82 I HN 0.331 nan 8.210 nan 0.000 0.466 83 S N 6.871 122.593 115.700 0.037 0.000 2.568 83 S HA 0.652 5.083 4.470 -0.065 0.000 0.302 83 S C -0.257 174.355 174.600 0.020 0.000 1.082 83 S CA -0.839 57.376 58.200 0.025 0.000 1.009 83 S CB 2.018 65.234 63.200 0.026 0.000 1.069 83 S HN 0.452 nan 8.310 nan 0.000 0.500 84 M N 1.950 121.551 119.600 0.002 0.000 2.444 84 M HA 0.446 4.887 4.480 -0.065 0.000 0.319 84 M C -1.278 175.008 176.300 -0.023 0.000 1.183 84 M CA -0.812 54.485 55.300 -0.005 0.000 1.032 84 M CB 0.526 33.120 32.600 -0.012 0.000 1.569 84 M HN 0.323 nan 8.290 nan 0.000 0.468 85 L N 1.208 122.414 121.223 -0.028 0.000 2.289 85 L HA 0.208 4.509 4.340 -0.065 0.000 0.285 85 L C 1.148 177.973 176.870 -0.075 0.000 1.049 85 L CA 0.318 55.126 54.840 -0.053 0.000 0.804 85 L CB 0.769 42.803 42.059 -0.042 0.000 1.195 85 L HN 0.772 nan 8.230 nan 0.000 0.428 86 E N 2.068 122.205 120.200 -0.105 0.000 2.075 86 E HA 0.009 4.320 4.350 -0.065 0.000 0.190 86 E C 0.068 176.585 176.600 -0.139 0.000 0.969 86 E CA 0.625 56.960 56.400 -0.108 0.000 0.815 86 E CB 0.541 30.171 29.700 -0.117 0.000 0.776 86 E HN 0.422 nan 8.360 nan 0.000 0.457 87 K N 0.005 120.295 120.400 -0.185 0.000 2.562 87 K HA 0.424 4.705 4.320 -0.065 0.000 0.267 87 K C -1.802 174.590 176.600 -0.348 0.000 0.938 87 K CA -0.408 55.690 56.287 -0.314 0.000 0.840 87 K CB 1.561 33.797 32.500 -0.440 0.000 1.390 87 K HN 0.045 nan 8.250 nan 0.000 0.428 88 I N 3.787 124.107 120.570 -0.416 0.000 2.412 88 I HA 0.401 4.532 4.170 -0.065 0.000 0.296 88 I C -0.970 174.898 176.117 -0.415 0.000 0.987 88 I CA -0.909 60.247 61.300 -0.239 0.000 1.180 88 I CB 1.180 39.113 38.000 -0.112 0.000 1.340 88 I HN 0.547 nan 8.210 nan 0.000 0.455 89 Y N 6.244 126.640 120.300 0.160 0.000 2.332 89 Y HA 0.444 4.955 4.550 -0.066 0.000 0.326 89 Y C -0.220 175.910 175.900 0.384 0.000 0.978 89 Y CA -0.852 57.396 58.100 0.247 0.000 1.205 89 Y CB 1.162 39.782 38.460 0.266 0.000 1.131 89 Y HN 0.211 nan 8.280 nan 0.000 0.462 90 I N 3.045 123.839 120.570 0.373 0.000 2.385 90 I HA 0.123 4.254 4.170 -0.065 0.000 0.294 90 I C 0.631 176.839 176.117 0.151 0.000 0.988 90 I CA -0.670 60.760 61.300 0.216 0.000 1.265 90 I CB 0.867 38.944 38.000 0.129 0.000 1.388 90 I HN 0.657 nan 8.210 nan 0.000 0.480 91 H N 7.865 126.719 119.070 -0.360 0.000 3.034 91 H HA 0.026 4.542 4.556 -0.065 0.000 0.324 91 H C -1.692 173.530 175.328 -0.175 0.000 1.015 91 H CA -0.709 54.891 56.048 -0.747 0.000 1.429 91 H CB 1.277 30.472 29.762 -0.945 0.000 1.429 91 H HN 0.299 nan 8.280 nan 0.000 0.585 92 P HA -0.117 nan 4.420 nan 0.000 0.216 92 P C 0.546 177.943 177.300 0.161 0.000 1.150 92 P CA 1.652 64.785 63.100 0.054 0.000 0.843 92 P CB 0.214 31.913 31.700 -0.002 0.000 0.787 93 R N -2.124 118.571 120.500 0.324 0.000 2.586 93 R HA 0.136 4.437 4.340 -0.065 0.000 0.306 93 R C 0.035 176.411 176.300 0.127 0.000 1.079 93 R CA -0.578 55.640 56.100 0.195 0.000 1.083 93 R CB -0.428 29.965 30.300 0.154 0.000 1.306 93 R HN 0.206 nan 8.270 nan 0.000 0.567 94 Y N 1.948 122.282 120.300 0.056 0.000 2.632 94 Y HA 0.016 4.528 4.550 -0.064 0.000 0.329 94 Y C -0.119 175.782 175.900 0.002 0.000 1.174 94 Y CA -0.893 57.210 58.100 0.004 0.000 1.469 94 Y CB 0.229 38.738 38.460 0.082 0.000 1.242 94 Y HN -0.079 nan 8.280 nan 0.000 0.540 95 N N 8.417 126.909 118.700 -0.348 0.000 2.801 95 N HA 0.066 4.767 4.740 -0.065 0.000 0.235 95 N C -0.486 174.618 175.510 -0.676 0.000 1.069 95 N CA -0.769 51.960 53.050 -0.535 0.000 0.946 95 N CB -0.157 38.136 38.487 -0.322 0.000 1.212 95 N HN 0.781 nan 8.380 nan 0.000 0.509 96 W N 3.660 124.426 121.300 -0.889 0.000 2.564 96 W HA 0.227 4.848 4.660 -0.064 0.000 0.447 96 W C 0.826 177.151 176.519 -0.323 0.000 0.701 96 W CA -0.639 56.328 57.345 -0.630 0.000 2.223 96 W CB -0.720 28.416 29.460 -0.540 0.000 0.990 96 W HN 0.548 nan 8.180 nan 0.000 0.698 97 E N 3.131 123.130 120.200 -0.334 0.000 2.464 97 E HA -0.374 3.937 4.350 -0.065 0.000 0.250 97 E C 0.977 177.379 176.600 -0.331 0.000 1.063 97 E CA 3.206 59.433 56.400 -0.287 0.000 1.155 97 E CB -0.287 29.252 29.700 -0.269 0.000 1.041 97 E HN 0.472 nan 8.360 nan 0.000 0.495 98 N N -1.011 117.476 118.700 -0.354 0.000 2.305 98 N HA 0.066 4.767 4.740 -0.065 0.000 0.248 98 N C -0.181 175.056 175.510 -0.455 0.000 1.290 98 N CA 0.005 52.757 53.050 -0.498 0.000 0.873 98 N CB 0.614 38.860 38.487 -0.402 0.000 1.261 98 N HN 0.216 nan 8.380 nan 0.000 0.504 99 L N 0.298 121.357 121.223 -0.273 0.000 3.843 99 L HA -0.214 4.087 4.340 -0.065 0.000 0.411 99 L C -0.439 176.488 176.870 0.096 0.000 1.205 99 L CA 0.341 55.169 54.840 -0.022 0.000 0.945 99 L CB -2.409 39.635 42.059 -0.025 0.000 1.929 99 L HN 0.437 nan 8.230 nan 0.000 0.934 100 D N 1.109 121.503 120.400 -0.010 0.000 2.455 100 D HA 0.264 4.866 4.640 -0.065 0.000 0.241 100 D C 0.889 177.223 176.300 0.057 0.000 1.138 100 D CA 0.333 54.345 54.000 0.020 0.000 0.877 100 D CB 0.370 41.137 40.800 -0.055 0.000 1.187 100 D HN 0.259 nan 8.370 nan 0.000 0.451 101 R N 1.758 122.262 120.500 0.008 0.000 3.332 101 R HA -0.200 4.101 4.340 -0.065 0.000 0.263 101 R C -0.818 175.490 176.300 0.013 0.000 1.053 101 R CA 0.406 56.429 56.100 -0.128 0.000 0.705 101 R CB -1.690 28.361 30.300 -0.414 0.000 1.166 101 R HN 0.462 nan 8.270 nan 0.000 0.427 102 D N 1.450 121.918 120.400 0.114 0.000 2.498 102 D HA 0.340 4.941 4.640 -0.065 0.000 0.229 102 D C -0.142 176.154 176.300 -0.006 0.000 1.188 102 D CA 0.209 54.269 54.000 0.099 0.000 1.028 102 D CB 0.118 41.074 40.800 0.260 0.000 1.087 102 D HN 0.392 nan 8.370 nan 0.000 0.510 103 I N 1.032 121.529 120.570 -0.123 0.000 2.775 103 I HA 0.641 4.772 4.170 -0.065 0.000 0.295 103 I C -1.894 174.203 176.117 -0.033 0.000 1.287 103 I CA -0.576 60.709 61.300 -0.025 0.000 1.029 103 I CB 1.736 39.761 38.000 0.042 0.000 1.282 103 I HN 0.274 nan 8.210 nan 0.000 0.426 104 A N 7.062 129.982 122.820 0.166 0.000 2.594 104 A HA 0.805 5.087 4.320 -0.065 0.000 0.295 104 A C -2.126 175.728 177.584 0.450 0.000 1.071 104 A CA -0.515 51.711 52.037 0.314 0.000 0.685 104 A CB 1.773 20.852 19.000 0.132 0.000 1.285 104 A HN 0.628 nan 8.150 nan 0.000 0.405 105 L N 1.163 122.738 121.223 0.586 0.000 2.334 105 L HA 0.731 5.032 4.340 -0.065 0.000 0.273 105 L C -0.496 176.692 176.870 0.531 0.000 1.013 105 L CA -0.416 54.743 54.840 0.532 0.000 0.816 105 L CB 2.024 44.350 42.059 0.446 0.000 1.278 105 L HN 0.773 nan 8.230 nan 0.000 0.431 106 M N 3.208 123.080 119.600 0.453 0.000 2.204 106 M HA 0.376 4.817 4.480 -0.065 0.000 0.293 106 M C -0.883 175.429 176.300 0.021 0.000 0.994 106 M CA -0.455 54.980 55.300 0.226 0.000 0.925 106 M CB 2.333 35.013 32.600 0.134 0.000 1.577 106 M HN 0.339 nan 8.290 nan 0.000 0.439 107 K N 4.055 124.292 120.400 -0.271 0.000 2.201 107 K HA 0.619 4.900 4.320 -0.065 0.000 0.278 107 K C -1.154 175.219 176.600 -0.378 0.000 1.027 107 K CA -0.450 55.367 56.287 -0.783 0.000 0.909 107 K CB 0.975 32.873 32.500 -1.004 0.000 1.062 107 K HN 0.716 nan 8.250 nan 0.000 0.465 108 L N 4.467 125.491 121.223 -0.332 0.000 2.418 108 L HA 0.204 4.505 4.340 -0.065 0.000 0.265 108 L C 1.426 178.202 176.870 -0.157 0.000 1.143 108 L CA -0.422 54.318 54.840 -0.168 0.000 0.809 108 L CB 0.866 42.865 42.059 -0.099 0.000 1.124 108 L HN 0.718 nan 8.230 nan 0.000 0.456 109 K N 0.597 120.939 120.400 -0.097 0.000 2.097 109 K HA -0.015 4.266 4.320 -0.065 0.000 0.205 109 K C 0.052 176.613 176.600 -0.065 0.000 1.050 109 K CA 1.159 57.400 56.287 -0.076 0.000 0.938 109 K CB 0.135 32.605 32.500 -0.050 0.000 0.718 109 K HN 0.364 nan 8.250 nan 0.000 0.442 110 K N 0.221 120.586 120.400 -0.058 0.000 2.469 110 K HA 0.320 4.601 4.320 -0.065 0.000 0.254 110 K C -2.774 173.796 176.600 -0.051 0.000 0.939 110 K CA -2.240 54.019 56.287 -0.047 0.000 0.812 110 K CB 1.844 34.325 32.500 -0.032 0.000 1.301 110 K HN -0.139 nan 8.250 nan 0.000 0.433 111 P HA 0.068 nan 4.420 nan 0.000 0.271 111 P C -0.063 177.198 177.300 -0.064 0.000 1.218 111 P CA -0.427 62.634 63.100 -0.065 0.000 0.780 111 P CB 0.646 32.295 31.700 -0.086 0.000 0.901 112 V N -0.349 119.535 119.914 -0.050 0.000 2.567 112 V HA 0.716 4.797 4.120 -0.065 0.000 0.289 112 V C 0.203 176.229 176.094 -0.112 0.000 1.049 112 V CA -1.153 61.136 62.300 -0.018 0.000 0.969 112 V CB 0.712 32.583 31.823 0.079 0.000 0.995 112 V HN 0.691 nan 8.190 nan 0.000 0.471 113 A N 4.341 127.126 122.820 -0.059 0.000 2.366 113 A HA 0.685 4.966 4.320 -0.065 0.000 0.272 113 A C -0.239 177.388 177.584 0.071 0.000 1.135 113 A CA -0.337 51.644 52.037 -0.093 0.000 0.804 113 A CB -0.273 18.714 19.000 -0.022 0.000 1.064 113 A HN 0.686 nan 8.150 nan 0.000 0.499 114 F N 1.631 121.619 119.950 0.063 0.000 2.444 114 F HA 0.496 4.982 4.527 -0.068 0.000 0.331 114 F C 1.347 177.197 175.800 0.084 0.000 1.167 114 F CA 0.148 58.202 58.000 0.090 0.000 1.262 114 F CB 0.838 39.906 39.000 0.112 0.000 1.196 114 F HN 0.795 nan 8.300 nan 0.000 0.583 115 S N -0.705 115.169 115.700 0.291 0.000 2.755 115 S HA 0.305 4.736 4.470 -0.065 0.000 0.286 115 S C 0.053 174.632 174.600 -0.036 0.000 1.207 115 S CA -0.721 57.550 58.200 0.118 0.000 0.892 115 S CB 1.053 64.334 63.200 0.135 0.000 1.240 115 S HN 0.318 nan 8.310 nan 0.000 0.525 116 D N 0.125 120.359 120.400 -0.277 0.000 2.218 116 D HA 0.063 4.664 4.640 -0.065 0.000 0.204 116 D C 0.843 176.750 176.300 -0.654 0.000 0.976 116 D CA 1.543 55.194 54.000 -0.582 0.000 0.853 116 D CB -0.294 39.935 40.800 -0.952 0.000 0.939 116 D HN 0.617 nan 8.370 nan 0.000 0.481 117 Y N -0.754 119.536 120.300 -0.016 0.000 2.467 117 Y HA 0.373 4.908 4.550 -0.026 0.000 0.250 117 Y C 0.621 176.521 175.900 -0.001 0.000 1.155 117 Y CA -0.240 57.843 58.100 -0.030 0.000 1.249 117 Y CB 0.798 39.244 38.460 -0.022 0.000 1.146 117 Y HN -0.213 nan 8.280 nan 0.000 0.524 118 I N 0.456 121.113 120.570 0.145 0.000 2.468 118 I HA 0.364 4.496 4.170 -0.065 0.000 0.285 118 I C -1.283 174.925 176.117 0.152 0.000 1.039 118 I CA -0.550 60.855 61.300 0.176 0.000 1.074 118 I CB 1.638 39.791 38.000 0.255 0.000 1.228 118 I HN 0.061 nan 8.210 nan 0.000 0.436 119 H N 7.026 126.044 119.070 -0.086 0.000 3.123 119 H HA 0.377 4.893 4.556 -0.067 0.000 0.346 119 H C -2.924 172.365 175.328 -0.065 0.000 1.138 119 H CA -0.906 54.960 56.048 -0.303 0.000 1.273 119 H CB 3.104 32.759 29.762 -0.178 0.000 1.926 119 H HN 0.213 nan 8.280 nan 0.000 0.524 120 P HA 0.109 nan 4.420 nan 0.000 0.275 120 P C -0.624 176.720 177.300 0.074 0.000 1.228 120 P CA -0.250 62.789 63.100 -0.101 0.000 0.786 120 P CB 1.821 33.385 31.700 -0.227 0.000 0.927 121 V N 3.050 122.932 119.914 -0.053 0.000 2.837 121 V HA 0.279 4.360 4.120 -0.065 0.000 0.310 121 V C -0.033 175.873 176.094 -0.314 0.000 1.059 121 V CA -0.474 61.509 62.300 -0.529 0.000 1.004 121 V CB 1.357 32.510 31.823 -1.117 0.000 1.045 121 V HN 0.704 nan 8.190 nan 0.000 0.465 122 c N 5.020 123.379 118.600 -0.402 0.000 2.443 122 c HA 0.512 5.043 4.570 -0.065 0.000 0.369 122 c C 0.137 174.180 174.090 -0.078 0.000 1.241 122 c CA -0.808 55.341 56.329 -0.300 0.000 2.413 122 c CB 0.108 42.188 42.510 -0.715 0.000 2.451 122 c HN 0.725 nan 8.230 nan 0.000 0.595 123 L N 4.112 125.390 121.223 0.093 0.000 2.317 123 L HA 0.429 4.730 4.340 -0.065 0.000 0.281 123 L C -1.893 175.193 176.870 0.361 0.000 1.024 123 L CA -1.391 53.572 54.840 0.204 0.000 0.810 123 L CB 1.521 43.667 42.059 0.145 0.000 1.240 123 L HN 0.474 nan 8.230 nan 0.000 0.427 124 P HA 0.105 nan 4.420 nan 0.000 0.275 124 P C -1.499 175.896 177.300 0.157 0.000 1.228 124 P CA -0.379 62.811 63.100 0.149 0.000 0.786 124 P CB 1.010 32.734 31.700 0.040 0.000 0.927 125 D N 0.182 120.557 120.400 -0.041 0.000 2.440 125 D HA 0.251 4.852 4.640 -0.065 0.000 0.258 125 D C 1.484 177.504 176.300 -0.466 0.000 1.092 125 D CA -0.936 53.048 54.000 -0.027 0.000 1.016 125 D CB 0.889 41.675 40.800 -0.023 0.000 1.141 125 D HN 0.224 nan 8.370 nan 0.000 0.552 126 R N -0.374 119.795 120.500 -0.553 0.000 2.103 126 R HA -0.241 4.060 4.340 -0.065 0.000 0.242 126 R C 1.316 177.261 176.300 -0.592 0.000 1.142 126 R CA 1.762 57.279 56.100 -0.973 0.000 0.960 126 R CB -0.142 29.977 30.300 -0.302 0.000 0.858 126 R HN 0.511 nan 8.270 nan 0.000 0.439 127 E N 0.114 120.107 120.200 -0.344 0.000 2.077 127 E HA -0.062 4.249 4.350 -0.065 0.000 0.193 127 E C 0.332 176.753 176.600 -0.298 0.000 0.989 127 E CA 1.357 57.602 56.400 -0.259 0.000 0.800 127 E CB -0.316 29.279 29.700 -0.175 0.000 0.746 127 E HN 0.256 nan 8.360 nan 0.000 0.452 128 T N 1.792 116.129 114.554 -0.362 0.000 2.758 128 T HA 0.136 4.447 4.350 -0.065 0.000 0.281 128 T C 0.919 175.399 174.700 -0.366 0.000 0.963 128 T CA 0.495 62.340 62.100 -0.424 0.000 1.201 128 T CB 0.022 68.497 68.868 -0.655 0.000 0.906 128 T HN 0.225 nan 8.240 nan 0.000 0.528 129 L N 0.556 121.673 121.223 -0.176 0.000 3.014 129 L HA -0.129 4.172 4.340 -0.065 0.000 0.435 129 L C 0.489 177.212 176.870 -0.245 0.000 0.715 129 L CA 0.147 54.929 54.840 -0.098 0.000 2.878 129 L CB -1.012 41.015 42.059 -0.053 0.000 0.884 129 L HN 0.435 nan 8.230 nan 0.000 0.685 130 L N 2.866 123.890 121.223 -0.332 0.000 2.437 130 L HA 0.297 4.598 4.340 -0.065 0.000 0.243 130 L C 0.479 177.091 176.870 -0.430 0.000 1.346 130 L CA 1.283 55.873 54.840 -0.417 0.000 1.233 130 L CB -0.395 41.415 42.059 -0.415 0.000 1.436 130 L HN 0.167 nan 8.230 nan 0.000 0.416 131 Q N 0.783 120.258 119.800 -0.543 0.000 2.375 131 Q HA 0.678 4.979 4.340 -0.065 0.000 0.271 131 Q C -0.138 175.653 176.000 -0.349 0.000 1.074 131 Q CA -0.980 54.491 55.803 -0.554 0.000 0.808 131 Q CB 2.153 30.316 28.738 -0.958 0.000 1.327 131 Q HN 0.454 nan 8.270 nan 0.000 0.441 132 A N 0.726 123.417 122.820 -0.215 0.000 2.565 132 A HA 0.376 4.657 4.320 -0.065 0.000 0.237 132 A C 1.221 178.806 177.584 0.001 0.000 1.053 132 A CA 1.317 53.290 52.037 -0.106 0.000 0.755 132 A CB -0.669 18.278 19.000 -0.088 0.000 0.980 132 A HN 1.068 nan 8.150 nan 0.000 0.506 133 G N 0.818 109.643 108.800 0.041 0.000 2.317 133 G HA2 -0.240 3.681 3.960 -0.065 0.000 0.227 133 G HA3 -0.240 3.681 3.960 -0.065 0.000 0.227 133 G C 0.135 175.145 174.900 0.182 0.000 1.042 133 G CA 0.352 45.519 45.100 0.111 0.000 0.623 133 G HN 0.837 nan 8.290 nan 0.000 0.509 134 Y N 2.570 122.829 120.300 -0.068 0.000 2.442 134 Y HA 0.503 5.014 4.550 -0.065 0.000 0.330 134 Y C 1.237 177.108 175.900 -0.049 0.000 1.129 134 Y CA -0.227 57.833 58.100 -0.066 0.000 1.365 134 Y CB 0.593 39.000 38.460 -0.089 0.000 1.233 134 Y HN 0.163 nan 8.280 nan 0.000 0.529 135 K N 2.022 122.449 120.400 0.045 0.000 2.118 135 K HA 0.646 4.927 4.320 -0.065 0.000 0.267 135 K C 0.362 176.931 176.600 -0.052 0.000 0.991 135 K CA -0.524 55.763 56.287 -0.001 0.000 0.916 135 K CB 1.321 33.800 32.500 -0.035 0.000 1.041 135 K HN 0.853 nan 8.250 nan 0.000 0.455 136 G N 0.973 109.653 108.800 -0.200 0.000 2.788 136 G HA2 0.536 4.457 3.960 -0.065 0.000 0.293 136 G HA3 0.536 4.457 3.960 -0.065 0.000 0.293 136 G C -1.406 173.115 174.900 -0.632 0.000 1.305 136 G CA -0.653 44.049 45.100 -0.664 0.000 1.005 136 G HN 0.516 nan 8.290 nan 0.000 0.496 137 R N -0.513 119.612 120.500 -0.625 0.000 2.561 137 R HA 0.625 4.926 4.340 -0.065 0.000 0.297 137 R C -1.599 174.517 176.300 -0.305 0.000 0.969 137 R CA -0.431 55.482 56.100 -0.311 0.000 0.879 137 R CB 2.109 32.361 30.300 -0.080 0.000 1.178 137 R HN 0.333 nan 8.270 nan 0.000 0.445 138 V N 3.065 122.892 119.914 -0.145 0.000 2.555 138 V HA 0.554 4.635 4.120 -0.065 0.000 0.302 138 V C -0.259 175.831 176.094 -0.007 0.000 1.038 138 V CA -0.641 61.665 62.300 0.010 0.000 0.887 138 V CB 1.917 33.846 31.823 0.178 0.000 0.991 138 V HN 1.001 nan 8.190 nan 0.000 0.434 139 T N 0.399 114.948 114.554 -0.009 0.000 2.903 139 T HA 0.953 5.264 4.350 -0.065 0.000 0.299 139 T C -0.239 174.374 174.700 -0.146 0.000 1.093 139 T CA -0.334 61.697 62.100 -0.115 0.000 1.002 139 T CB 2.135 70.891 68.868 -0.185 0.000 1.127 139 T HN 1.432 nan 8.240 nan 0.000 0.488 140 G N -0.168 108.466 108.800 -0.278 0.000 2.368 140 G HA2 0.420 4.341 3.960 -0.065 0.000 0.293 140 G HA3 0.420 4.341 3.960 -0.065 0.000 0.293 140 G C -1.191 173.536 174.900 -0.289 0.000 1.467 140 G CA -0.848 44.096 45.100 -0.260 0.000 0.804 140 G HN 0.669 nan 8.290 nan 0.000 0.535 141 W N 1.122 122.447 121.300 0.042 0.000 3.102 141 W HA 0.363 4.984 4.660 -0.065 0.000 0.401 141 W C 1.130 177.672 176.519 0.039 0.000 1.070 141 W CA -0.137 57.224 57.345 0.026 0.000 1.921 141 W CB 0.761 30.236 29.460 0.026 0.000 1.118 141 W HN 0.807 nan 8.180 nan 0.000 0.647 142 G N 1.500 110.426 108.800 0.210 0.000 2.631 142 G HA2 -0.027 3.894 3.960 -0.065 0.000 0.271 142 G HA3 -0.027 3.894 3.960 -0.065 0.000 0.271 142 G C 0.378 175.350 174.900 0.120 0.000 1.302 142 G CA -0.497 44.698 45.100 0.159 0.000 1.002 142 G HN -0.079 nan 8.290 nan 0.000 0.519 143 N N -0.478 118.282 118.700 0.099 0.000 2.407 143 N HA -0.021 4.680 4.740 -0.065 0.000 0.250 143 N C 1.358 176.908 175.510 0.067 0.000 1.236 143 N CA -0.040 53.057 53.050 0.078 0.000 0.879 143 N CB 1.193 39.720 38.487 0.068 0.000 1.088 143 N HN 0.335 nan 8.380 nan 0.000 0.450 144 L N 0.550 121.807 121.223 0.057 0.000 2.418 144 L HA 0.061 4.362 4.340 -0.065 0.000 0.218 144 L C 0.559 177.454 176.870 0.043 0.000 1.125 144 L CA 1.003 55.871 54.840 0.047 0.000 0.835 144 L CB -0.085 41.999 42.059 0.041 0.000 0.953 144 L HN 0.356 nan 8.230 nan 0.000 0.454 145 K N -0.405 120.021 120.400 0.043 0.000 2.532 145 K HA 0.266 4.547 4.320 -0.065 0.000 0.265 145 K C -0.710 175.914 176.600 0.041 0.000 0.948 145 K CA -0.748 55.563 56.287 0.039 0.000 0.842 145 K CB 2.580 35.099 32.500 0.032 0.000 1.392 145 K HN -0.149 nan 8.250 nan 0.000 0.436 151 Q N 1.391 121.221 119.800 0.050 0.000 2.312 151 Q HA 0.519 4.820 4.340 -0.065 0.000 0.263 151 Q C -2.527 173.512 176.000 0.066 0.000 0.995 151 Q CA -1.875 53.968 55.803 0.066 0.000 0.853 151 Q CB 2.775 31.551 28.738 0.063 0.000 1.300 151 Q HN 0.341 nan 8.270 nan 0.000 0.448 152 P HA 0.128 nan 4.420 nan 0.000 0.277 152 P C 0.373 177.722 177.300 0.083 0.000 1.240 152 P CA -0.189 62.957 63.100 0.076 0.000 0.798 152 P CB 1.502 33.248 31.700 0.077 0.000 0.979 153 S N 1.297 117.028 115.700 0.051 0.000 2.377 153 S HA 0.025 4.456 4.470 -0.065 0.000 0.223 153 S C 0.943 175.560 174.600 0.028 0.000 1.030 153 S CA 0.976 59.197 58.200 0.036 0.000 0.970 153 S CB -0.455 62.759 63.200 0.023 0.000 0.830 153 S HN 0.466 nan 8.310 nan 0.000 0.473 154 V N -0.761 119.147 119.914 -0.009 0.000 3.126 154 V HA 0.682 4.763 4.120 -0.065 0.000 0.314 154 V C -0.242 175.791 176.094 -0.102 0.000 1.138 154 V CA -1.506 60.710 62.300 -0.140 0.000 1.034 154 V CB 1.071 32.599 31.823 -0.492 0.000 1.075 154 V HN 0.259 nan 8.190 nan 0.000 0.442 155 L N 2.555 123.633 121.223 -0.243 0.000 2.615 155 L HA 0.221 4.522 4.340 -0.065 0.000 0.284 155 L C 0.224 176.896 176.870 -0.330 0.000 1.237 155 L CA 1.217 55.718 54.840 -0.566 0.000 0.905 155 L CB -0.188 41.526 42.059 -0.575 0.000 1.149 155 L HN 0.834 nan 8.230 nan 0.000 0.499 156 Q N 4.318 123.928 119.800 -0.316 0.000 2.226 156 Q HA 0.696 4.997 4.340 -0.065 0.000 0.256 156 Q C -0.824 175.081 176.000 -0.159 0.000 0.962 156 Q CA -0.521 55.185 55.803 -0.162 0.000 0.887 156 Q CB 2.166 30.851 28.738 -0.088 0.000 1.282 156 Q HN 0.615 nan 8.270 nan 0.000 0.449 157 V N -1.781 118.075 119.914 -0.096 0.000 2.925 157 V HA 0.912 4.993 4.120 -0.065 0.000 0.311 157 V C -0.968 175.104 176.094 -0.036 0.000 1.104 157 V CA -0.825 61.424 62.300 -0.086 0.000 0.954 157 V CB 2.160 33.919 31.823 -0.106 0.000 1.022 157 V HN 0.472 nan 8.190 nan 0.000 0.427 158 V N 2.930 122.831 119.914 -0.023 0.000 2.891 158 V HA 0.613 4.694 4.120 -0.065 0.000 0.304 158 V C -1.553 174.542 176.094 0.002 0.000 1.171 158 V CA -0.423 61.887 62.300 0.017 0.000 0.943 158 V CB 2.465 34.322 31.823 0.057 0.000 1.037 158 V HN 1.096 nan 8.190 nan 0.000 0.427 159 N N 6.121 124.837 118.700 0.027 0.000 2.421 159 N HA 0.712 5.413 4.740 -0.065 0.000 0.285 159 N C -1.149 174.370 175.510 0.016 0.000 1.027 159 N CA -0.178 52.868 53.050 -0.007 0.000 0.918 159 N CB 1.934 40.432 38.487 0.018 0.000 1.152 159 N HN 0.593 nan 8.380 nan 0.000 0.485 160 L N 2.579 123.761 121.223 -0.070 0.000 2.401 160 L HA 0.563 4.864 4.340 -0.065 0.000 0.266 160 L C -2.380 174.411 176.870 -0.131 0.000 0.991 160 L CA -1.920 52.829 54.840 -0.152 0.000 0.818 160 L CB 3.100 45.152 42.059 -0.013 0.000 1.321 160 L HN 0.262 nan 8.230 nan 0.000 0.413 161 P HA 0.255 nan 4.420 nan 0.000 0.284 161 P C -0.505 176.767 177.300 -0.047 0.000 1.253 161 P CA -0.291 62.730 63.100 -0.131 0.000 0.800 161 P CB 1.335 32.917 31.700 -0.198 0.000 0.961 162 I N 2.205 122.779 120.570 0.006 0.000 2.588 162 I HA 0.065 4.196 4.170 -0.065 0.000 0.283 162 I C 0.565 176.615 176.117 -0.110 0.000 1.119 162 I CA -0.162 61.102 61.300 -0.061 0.000 1.419 162 I CB 0.681 38.592 38.000 -0.147 0.000 1.394 162 I HN 0.066 nan 8.210 nan 0.000 0.562 163 V N 5.922 125.731 119.914 -0.175 0.000 2.547 163 V HA 0.177 4.258 4.120 -0.065 0.000 0.299 163 V C 0.145 176.110 176.094 -0.215 0.000 1.040 163 V CA -0.920 61.230 62.300 -0.250 0.000 0.913 163 V CB 1.631 33.133 31.823 -0.535 0.000 0.992 163 V HN 0.713 nan 8.190 nan 0.000 0.449 164 E N 4.712 124.812 120.200 -0.166 0.000 2.437 164 E HA 0.041 4.352 4.350 -0.065 0.000 0.263 164 E C 0.756 177.288 176.600 -0.113 0.000 1.030 164 E CA -0.201 56.128 56.400 -0.118 0.000 0.934 164 E CB 0.839 30.491 29.700 -0.080 0.000 0.943 164 E HN 0.499 nan 8.360 nan 0.000 0.444 165 R N 1.802 122.264 120.500 -0.063 0.000 2.113 165 R HA -0.160 4.141 4.340 -0.065 0.000 0.244 165 R C -0.581 175.715 176.300 -0.006 0.000 1.142 165 R CA 2.133 58.221 56.100 -0.020 0.000 0.953 165 R CB -1.359 28.948 30.300 0.013 0.000 0.860 165 R HN 0.464 nan 8.270 nan 0.000 0.438 166 P HA -0.135 nan 4.420 nan 0.000 0.215 166 P C 1.367 178.673 177.300 0.009 0.000 1.153 166 P CA 1.127 64.233 63.100 0.009 0.000 0.853 166 P CB 0.047 31.749 31.700 0.004 0.000 0.788 167 V N -0.788 119.106 119.914 -0.034 0.000 2.358 167 V HA -0.272 3.809 4.120 -0.065 0.000 0.246 167 V C 2.537 178.597 176.094 -0.057 0.000 1.047 167 V CA 1.929 64.201 62.300 -0.046 0.000 1.035 167 V CB -1.483 30.266 31.823 -0.123 0.000 0.658 167 V HN 0.211 nan 8.190 nan 0.000 0.452 168 c N -0.232 118.285 118.600 -0.137 0.000 2.413 168 c HA -0.203 4.328 4.570 -0.065 0.000 0.277 168 c C 2.797 177.024 174.090 0.228 0.000 1.228 168 c CA 1.547 57.847 56.329 -0.049 0.000 1.731 168 c CB -0.911 41.545 42.510 -0.090 0.000 2.042 168 c HN 0.575 nan 8.230 nan 0.000 0.468 169 K N 0.635 121.136 120.400 0.167 0.000 2.063 169 K HA -0.161 4.120 4.320 -0.065 0.000 0.208 169 K C 1.221 177.910 176.600 0.148 0.000 1.048 169 K CA 1.767 58.156 56.287 0.169 0.000 0.928 169 K CB -0.191 32.375 32.500 0.110 0.000 0.713 169 K HN 0.386 nan 8.250 nan 0.000 0.442 170 D N -0.446 120.028 120.400 0.123 0.000 2.363 170 D HA -0.058 4.543 4.640 -0.065 0.000 0.226 170 D C 1.328 177.718 176.300 0.150 0.000 1.020 170 D CA 0.749 54.818 54.000 0.114 0.000 0.892 170 D CB 0.276 41.128 40.800 0.087 0.000 0.900 170 D HN 0.277 nan 8.370 nan 0.000 0.531 171 S N -1.761 114.069 115.700 0.216 0.000 2.556 171 S HA 0.104 4.535 4.470 -0.065 0.000 0.216 171 S C 0.854 175.593 174.600 0.231 0.000 0.970 171 S CA -0.227 58.129 58.200 0.260 0.000 0.912 171 S CB 0.626 64.089 63.200 0.438 0.000 0.790 171 S HN 0.066 nan 8.310 nan 0.000 0.504 172 T N 0.015 114.693 114.554 0.207 0.000 2.816 172 T HA 0.492 4.803 4.350 -0.065 0.000 0.299 172 T C -0.242 174.520 174.700 0.102 0.000 1.230 172 T CA -0.791 61.410 62.100 0.168 0.000 1.007 172 T CB 1.593 70.596 68.868 0.224 0.000 1.289 172 T HN 0.112 nan 8.240 nan 0.000 0.508 173 R N 0.738 121.273 120.500 0.059 0.000 2.290 173 R HA 0.319 4.620 4.340 -0.065 0.000 0.197 173 R C 0.492 176.778 176.300 -0.022 0.000 0.913 173 R CA -0.161 55.949 56.100 0.017 0.000 1.040 173 R CB 0.221 30.522 30.300 0.002 0.000 0.992 173 R HN 0.443 nan 8.270 nan 0.000 0.500 174 I N 2.247 122.790 120.570 -0.044 0.000 2.588 174 I HA 0.040 4.171 4.170 -0.065 0.000 0.283 174 I C 0.659 176.725 176.117 -0.085 0.000 1.119 174 I CA -0.066 61.145 61.300 -0.148 0.000 1.419 174 I CB 0.559 38.340 38.000 -0.364 0.000 1.394 174 I HN -0.016 nan 8.210 nan 0.000 0.562 175 R N 5.304 125.739 120.500 -0.108 0.000 2.449 175 R HA 0.271 4.572 4.340 -0.065 0.000 0.296 175 R C -0.417 175.875 176.300 -0.014 0.000 1.047 175 R CA -0.385 55.685 56.100 -0.050 0.000 1.018 175 R CB 0.485 30.744 30.300 -0.069 0.000 0.962 175 R HN 0.348 nan 8.270 nan 0.000 0.428 176 I N 2.475 123.083 120.570 0.063 0.000 2.428 176 I HA 0.191 4.322 4.170 -0.065 0.000 0.296 176 I C 1.124 177.309 176.117 0.113 0.000 0.985 176 I CA -0.225 61.162 61.300 0.145 0.000 1.260 176 I CB 1.263 39.407 38.000 0.240 0.000 1.389 176 I HN 0.672 nan 8.210 nan 0.000 0.484 177 T N -0.102 114.532 114.554 0.133 0.000 2.927 177 T HA 0.379 4.690 4.350 -0.065 0.000 0.286 177 T C 0.494 175.262 174.700 0.114 0.000 1.040 177 T CA -0.627 61.526 62.100 0.088 0.000 1.010 177 T CB 1.778 70.676 68.868 0.050 0.000 1.177 177 T HN 0.420 nan 8.240 nan 0.000 0.546 178 D N 0.441 120.883 120.400 0.069 0.000 2.350 178 D HA -0.009 4.592 4.640 -0.065 0.000 0.216 178 D C 0.982 177.321 176.300 0.066 0.000 0.968 178 D CA 0.557 54.595 54.000 0.064 0.000 0.894 178 D CB -0.124 40.680 40.800 0.005 0.000 0.909 178 D HN 0.457 nan 8.370 nan 0.000 0.520 179 N N 0.443 119.188 118.700 0.076 0.000 2.370 179 N HA 0.060 4.761 4.740 -0.065 0.000 0.198 179 N C 0.375 176.018 175.510 0.222 0.000 1.156 179 N CA 0.181 53.289 53.050 0.097 0.000 0.839 179 N CB 0.285 38.784 38.487 0.021 0.000 0.989 179 N HN 0.408 nan 8.380 nan 0.000 0.468 180 M N -1.077 118.686 119.600 0.271 0.000 2.520 180 M HA 0.596 5.037 4.480 -0.065 0.000 0.283 180 M C -1.523 174.954 176.300 0.295 0.000 1.237 180 M CA -1.156 54.294 55.300 0.249 0.000 0.885 180 M CB 2.363 35.137 32.600 0.290 0.000 1.727 180 M HN -0.140 nan 8.290 nan 0.000 0.468 181 F N 0.234 120.231 119.950 0.078 0.000 2.626 181 F HA 0.916 5.403 4.527 -0.066 0.000 0.311 181 F C -0.968 174.673 175.800 -0.266 0.000 1.088 181 F CA -1.193 56.753 58.000 -0.090 0.000 0.949 181 F CB 0.954 39.834 39.000 -0.200 0.000 1.322 181 F HN 1.070 nan 8.300 nan 0.000 0.461 182 c N 1.837 120.267 118.600 -0.283 0.000 2.562 182 c HA 1.030 5.561 4.570 -0.065 0.000 0.332 182 c C -0.453 173.490 174.090 -0.246 0.000 1.201 182 c CA -0.032 55.900 56.329 -0.661 0.000 1.803 182 c CB 0.736 42.377 42.510 -1.448 0.000 2.328 182 c HN 1.564 nan 8.230 nan 0.000 0.500 183 A N 1.371 124.124 122.820 -0.112 0.000 2.520 183 A HA 0.717 4.998 4.320 -0.065 0.000 0.298 183 A C -1.498 176.190 177.584 0.175 0.000 1.051 183 A CA -0.484 51.569 52.037 0.027 0.000 0.690 183 A CB 0.602 19.641 19.000 0.065 0.000 1.281 183 A HN 0.915 nan 8.150 nan 0.000 0.402 184 Y N 1.636 122.034 120.300 0.163 0.000 2.304 184 Y HA 0.276 4.786 4.550 -0.066 0.000 0.327 184 Y C 1.789 177.753 175.900 0.106 0.000 1.209 184 Y CA 0.136 58.318 58.100 0.136 0.000 1.299 184 Y CB 1.306 39.808 38.460 0.069 0.000 1.249 184 Y HN 0.748 nan 8.280 nan 0.000 0.519 185 K N 1.311 121.901 120.400 0.315 0.000 2.444 185 K HA 0.124 4.405 4.320 -0.065 0.000 0.193 185 K C -0.243 176.428 176.600 0.118 0.000 1.024 185 K CA -0.032 56.372 56.287 0.195 0.000 1.077 185 K CB -0.013 32.634 32.500 0.245 0.000 0.833 185 K HN 0.577 nan 8.250 nan 0.000 0.517 186 K N 1.295 121.464 120.400 -0.386 0.000 2.734 186 K HA -0.242 4.039 4.320 -0.065 0.000 0.553 186 K C -0.314 176.057 176.600 -0.383 0.000 2.461 186 K CA 1.217 57.158 56.287 -0.577 0.000 1.892 186 K CB -0.120 31.619 32.500 -1.267 0.000 1.781 186 K HN 0.357 nan 8.250 nan 0.000 0.604 187 R N -0.464 119.949 120.500 -0.144 0.000 3.045 187 R HA 0.789 5.090 4.340 -0.065 0.000 0.245 187 R C -0.341 176.082 176.300 0.204 0.000 1.333 187 R CA -0.758 55.391 56.100 0.081 0.000 1.036 187 R CB 2.099 32.417 30.300 0.030 0.000 1.340 187 R HN 0.860 nan 8.270 nan 0.000 0.488 188 G N 0.711 109.613 108.800 0.169 0.000 2.435 188 G HA2 0.280 4.201 3.960 -0.065 0.000 0.603 188 G HA3 0.280 4.201 3.960 -0.065 0.000 0.603 188 G C -2.032 172.954 174.900 0.144 0.000 1.496 188 G CA -0.603 44.592 45.100 0.158 0.000 0.896 188 G HN 0.588 nan 8.290 nan 0.000 0.657 189 D N -0.649 119.824 120.400 0.121 0.000 2.742 189 D HA 0.731 5.332 4.640 -0.065 0.000 0.262 189 D C 0.307 176.678 176.300 0.118 0.000 1.240 189 D CA 0.685 54.760 54.000 0.125 0.000 0.752 189 D CB 1.421 42.272 40.800 0.085 0.000 1.290 189 D HN 1.245 nan 8.370 nan 0.000 0.420 190 A N 0.078 122.975 122.820 0.127 0.000 2.249 190 A HA 0.774 5.055 4.320 -0.065 0.000 0.281 190 A C 0.055 177.686 177.584 0.078 0.000 1.127 190 A CA -0.076 52.026 52.037 0.109 0.000 0.833 190 A CB 0.718 19.780 19.000 0.104 0.000 1.140 190 A HN 0.714 nan 8.150 nan 0.000 0.502 191 c N -1.628 117.021 118.600 0.082 0.000 3.276 191 c HA 0.535 5.066 4.570 -0.065 0.000 0.370 191 c C -0.266 173.882 174.090 0.096 0.000 1.624 191 c CA -0.508 55.869 56.329 0.079 0.000 1.179 191 c CB 0.730 43.284 42.510 0.073 0.000 1.909 191 c HN 1.025 nan 8.230 nan 0.000 0.434 192 E N 0.060 120.316 120.200 0.094 0.000 2.465 192 E HA 0.381 4.692 4.350 -0.065 0.000 0.260 192 E C 0.991 177.662 176.600 0.117 0.000 0.980 192 E CA 1.548 58.012 56.400 0.107 0.000 0.927 192 E CB 0.144 29.897 29.700 0.088 0.000 0.934 192 E HN 1.347 nan 8.360 nan 0.000 0.459 193 G N 4.438 113.320 108.800 0.137 0.000 2.238 193 G HA2 -0.226 3.695 3.960 -0.065 0.000 0.217 193 G HA3 -0.226 3.695 3.960 -0.065 0.000 0.217 193 G C 0.662 175.666 174.900 0.173 0.000 0.996 193 G CA 0.240 45.430 45.100 0.150 0.000 0.632 193 G HN 0.652 nan 8.290 nan 0.000 0.503 194 D N 1.105 121.598 120.400 0.154 0.000 2.333 194 D HA 0.203 4.804 4.640 -0.065 0.000 0.208 194 D C 1.457 177.848 176.300 0.153 0.000 0.984 194 D CA 0.779 54.868 54.000 0.148 0.000 0.873 194 D CB 0.054 40.927 40.800 0.122 0.000 0.935 194 D HN 0.374 nan 8.370 nan 0.000 0.521 195 S N -0.483 115.316 115.700 0.164 0.000 2.561 195 S HA 0.272 4.703 4.470 -0.065 0.000 0.294 195 S C 1.598 176.255 174.600 0.094 0.000 1.294 195 S CA 0.870 59.170 58.200 0.168 0.000 1.055 195 S CB 0.862 64.222 63.200 0.267 0.000 0.819 195 S HN 0.478 nan 8.310 nan 0.000 0.503 196 G N 1.883 110.733 108.800 0.083 0.000 2.268 196 G HA2 -0.197 3.724 3.960 -0.065 0.000 0.240 196 G HA3 -0.197 3.724 3.960 -0.065 0.000 0.240 196 G C 0.459 175.451 174.900 0.153 0.000 1.010 196 G CA 0.016 45.167 45.100 0.084 0.000 0.618 196 G HN 1.159 nan 8.290 nan 0.000 0.516 197 G N 1.123 110.027 108.800 0.173 0.000 2.667 197 G HA2 0.549 4.470 3.960 -0.065 0.000 0.250 197 G HA3 0.549 4.470 3.960 -0.065 0.000 0.250 197 G C -1.957 173.081 174.900 0.230 0.000 1.212 197 G CA -0.023 45.191 45.100 0.190 0.000 0.874 197 G HN 0.430 nan 8.290 nan 0.000 0.561 198 P HA 0.333 nan 4.420 nan 0.000 0.290 198 P C -1.490 175.978 177.300 0.280 0.000 1.275 198 P CA -0.619 62.634 63.100 0.254 0.000 0.841 198 P CB 1.655 33.481 31.700 0.211 0.000 1.042 199 F N 4.382 124.424 119.950 0.154 0.000 2.375 199 F HA 0.418 4.906 4.527 -0.064 0.000 0.361 199 F C -0.542 175.321 175.800 0.106 0.000 1.117 199 F CA -0.612 57.432 58.000 0.074 0.000 1.037 199 F CB 0.838 39.807 39.000 -0.052 0.000 1.192 199 F HN 0.179 nan 8.300 nan 0.000 0.452 200 V N 4.239 124.108 119.914 -0.074 0.000 2.919 200 V HA 0.720 4.801 4.120 -0.065 0.000 0.316 200 V C -0.725 175.422 176.094 0.088 0.000 1.077 200 V CA -0.959 61.403 62.300 0.104 0.000 0.977 200 V CB 2.101 34.039 31.823 0.192 0.000 1.039 200 V HN 0.847 nan 8.190 nan 0.000 0.441 201 M N 2.324 122.044 119.600 0.201 0.000 2.501 201 M HA 0.532 4.973 4.480 -0.065 0.000 0.293 201 M C -0.959 175.278 176.300 -0.106 0.000 1.192 201 M CA -0.559 54.772 55.300 0.052 0.000 0.886 201 M CB 2.765 35.383 32.600 0.030 0.000 1.710 201 M HN 0.796 nan 8.290 nan 0.000 0.457 202 K N 1.338 121.407 120.400 -0.552 0.000 2.281 202 K HA 0.380 4.661 4.320 -0.065 0.000 0.272 202 K C 0.230 176.590 176.600 -0.401 0.000 1.048 202 K CA -0.156 55.588 56.287 -0.905 0.000 0.898 202 K CB 1.485 33.012 32.500 -1.622 0.000 1.128 202 K HN 0.748 nan 8.250 nan 0.000 0.460 203 S N 3.879 119.473 115.700 -0.176 0.000 2.118 203 S HA -0.196 4.235 4.470 -0.065 0.000 0.160 203 S C 0.796 175.319 174.600 -0.128 0.000 1.407 203 S CA 1.373 59.522 58.200 -0.086 0.000 2.425 203 S CB -0.423 62.816 63.200 0.063 0.000 0.270 203 S HN 1.044 nan 8.310 nan 0.000 0.349 204 N N 0.570 119.271 118.700 0.001 0.000 2.300 204 N HA -0.362 4.339 4.740 -0.065 0.000 0.235 204 N C -0.312 175.200 175.510 0.003 0.000 1.305 204 N CA 1.066 54.128 53.050 0.020 0.000 0.781 204 N CB -1.583 36.941 38.487 0.061 0.000 1.217 204 N HN 0.603 nan 8.380 nan 0.000 0.603 205 N N -0.992 117.685 118.700 -0.039 0.000 2.693 205 N HA -0.184 4.517 4.740 -0.065 0.000 0.249 205 N C -0.864 174.584 175.510 -0.103 0.000 1.119 205 N CA 1.389 54.386 53.050 -0.089 0.000 0.717 205 N CB -0.817 37.642 38.487 -0.047 0.000 1.071 205 N HN 0.625 nan 8.380 nan 0.000 0.555 206 R N -1.061 119.387 120.500 -0.088 0.000 2.664 206 R HA 0.423 4.724 4.340 -0.065 0.000 0.286 206 R C -0.462 175.694 176.300 -0.240 0.000 0.967 206 R CA -0.656 55.371 56.100 -0.122 0.000 0.933 206 R CB 0.855 31.051 30.300 -0.174 0.000 1.146 206 R HN 0.099 nan 8.270 nan 0.000 0.468 207 W N 1.841 123.012 121.300 -0.215 0.000 2.316 207 W HA 0.260 4.885 4.660 -0.058 0.000 0.311 207 W C -0.442 175.755 176.519 -0.537 0.000 1.217 207 W CA 0.146 57.334 57.345 -0.262 0.000 1.199 207 W CB 0.490 29.785 29.460 -0.274 0.000 1.202 207 W HN 0.395 nan 8.180 nan 0.000 0.528 208 Y N 1.310 121.601 120.300 -0.014 0.000 2.409 208 Y HA 0.203 4.715 4.550 -0.064 0.000 0.343 208 Y C 0.180 176.064 175.900 -0.027 0.000 0.973 208 Y CA -1.317 56.750 58.100 -0.055 0.000 1.064 208 Y CB 1.799 40.239 38.460 -0.034 0.000 1.207 208 Y HN 0.304 nan 8.280 nan 0.000 0.452 209 Q N 3.662 123.516 119.800 0.090 0.000 2.389 209 Q HA 0.181 4.482 4.340 -0.065 0.000 0.244 209 Q C 0.094 176.232 176.000 0.229 0.000 1.056 209 Q CA -0.306 55.568 55.803 0.117 0.000 0.908 209 Q CB 0.543 29.312 28.738 0.052 0.000 1.273 209 Q HN 0.761 nan 8.270 nan 0.000 0.471 210 M N 1.760 121.538 119.600 0.298 0.000 2.435 210 M HA 0.261 4.702 4.480 -0.065 0.000 0.265 210 M C 0.765 177.283 176.300 0.363 0.000 1.104 210 M CA 0.531 55.988 55.300 0.262 0.000 1.140 210 M CB 0.060 32.761 32.600 0.167 0.000 1.372 210 M HN 0.546 nan 8.290 nan 0.000 0.456 211 G N 0.228 109.310 108.800 0.469 0.000 2.694 211 G HA2 0.732 4.653 3.960 -0.065 0.000 0.290 211 G HA3 0.732 4.653 3.960 -0.065 0.000 0.290 211 G C -1.458 173.654 174.900 0.354 0.000 1.386 211 G CA -0.608 44.726 45.100 0.390 0.000 0.872 211 G HN 0.127 nan 8.290 nan 0.000 0.475 212 I N 0.724 121.463 120.570 0.281 0.000 2.436 212 I HA 0.250 4.381 4.170 -0.065 0.000 0.289 212 I C 0.021 176.284 176.117 0.243 0.000 1.010 212 I CA -1.047 60.413 61.300 0.267 0.000 1.098 212 I CB 2.283 40.401 38.000 0.197 0.000 1.266 212 I HN 0.127 nan 8.210 nan 0.000 0.434 213 V N 5.193 125.266 119.914 0.264 0.000 2.539 213 V HA -0.064 4.017 4.120 -0.065 0.000 0.300 213 V C 0.890 177.007 176.094 0.039 0.000 1.019 213 V CA 0.827 63.157 62.300 0.050 0.000 1.160 213 V CB 0.694 32.599 31.823 0.136 0.000 0.901 213 V HN 0.984 nan 8.190 nan 0.000 0.481 214 S N 5.163 120.802 115.700 -0.102 0.000 3.142 214 S HA 0.347 4.778 4.470 -0.065 0.000 0.223 214 S C -0.064 174.672 174.600 0.227 0.000 0.939 214 S CA -0.010 58.290 58.200 0.166 0.000 0.826 214 S CB 0.557 63.876 63.200 0.199 0.000 0.823 214 S HN 0.877 nan 8.310 nan 0.000 0.612 215 W N 0.076 121.326 121.300 -0.084 0.000 3.025 215 W HA 0.664 5.285 4.660 -0.066 0.000 0.343 215 W C -0.709 175.812 176.519 0.003 0.000 1.246 215 W CA -0.705 56.593 57.345 -0.078 0.000 1.178 215 W CB 0.455 29.840 29.460 -0.125 0.000 1.463 215 W HN 0.554 nan 8.180 nan 0.000 0.578 216 G N 0.596 109.575 108.800 0.298 0.000 2.667 216 G HA2 0.424 4.345 3.960 -0.065 0.000 0.294 216 G HA3 0.424 4.345 3.960 -0.065 0.000 0.294 216 G C -1.798 173.259 174.900 0.262 0.000 1.467 216 G CA -0.847 44.368 45.100 0.191 0.000 0.852 216 G HN 0.491 nan 8.290 nan 0.000 0.521 220 c N 0.692 119.320 118.600 0.047 0.000 3.158 220 c HA 0.778 5.309 4.570 -0.065 0.000 0.228 220 c C 0.196 174.307 174.090 0.035 0.000 2.110 220 c CA -0.480 55.877 56.329 0.045 0.000 1.407 220 c CB -1.365 41.175 42.510 0.050 0.000 2.635 220 c HN 0.571 nan 8.230 nan 0.000 0.509 221 R N 0.445 120.937 120.500 -0.014 0.000 3.329 221 R HA 0.146 4.447 4.340 -0.065 0.000 0.251 221 R C -2.015 174.249 176.300 -0.060 0.000 1.023 221 R CA -0.666 55.422 56.100 -0.020 0.000 1.009 221 R CB 0.763 31.061 30.300 -0.003 0.000 1.250 221 R HN 0.207 nan 8.270 nan 0.000 0.518 222 D N 0.806 121.180 120.400 -0.044 0.000 2.488 222 D HA 0.169 4.770 4.640 -0.065 0.000 0.238 222 D C 1.422 177.672 176.300 -0.083 0.000 1.138 222 D CA 2.189 56.153 54.000 -0.060 0.000 0.873 222 D CB 1.043 41.829 40.800 -0.023 0.000 1.183 222 D HN 0.790 nan 8.370 nan 0.000 0.458 223 G N 1.659 110.371 108.800 -0.146 0.000 2.225 223 G HA2 -0.250 3.671 3.960 -0.065 0.000 0.254 223 G HA3 -0.250 3.671 3.960 -0.065 0.000 0.254 223 G C 0.505 175.287 174.900 -0.197 0.000 0.988 223 G CA 0.232 45.261 45.100 -0.118 0.000 0.625 223 G HN 0.434 nan 8.290 nan 0.000 0.527 224 K N -0.488 119.737 120.400 -0.291 0.000 2.211 224 K HA 0.804 5.085 4.320 -0.065 0.000 0.237 224 K C -0.727 175.557 176.600 -0.526 0.000 1.002 224 K CA -0.566 55.606 56.287 -0.191 0.000 0.885 224 K CB 1.335 33.819 32.500 -0.027 0.000 1.136 224 K HN 0.250 nan 8.250 nan 0.000 0.448 225 Y N -1.770 118.556 120.300 0.044 0.000 2.588 225 Y HA 0.401 4.912 4.550 -0.065 0.000 0.343 225 Y C 0.599 176.402 175.900 -0.161 0.000 1.065 225 Y CA -1.162 56.885 58.100 -0.089 0.000 1.038 225 Y CB 1.960 40.271 38.460 -0.248 0.000 1.297 225 Y HN 0.676 nan 8.280 nan 0.000 0.467 226 G N 0.909 109.691 108.800 -0.031 0.000 2.395 226 G HA2 0.496 4.417 3.960 -0.065 0.000 0.283 226 G HA3 0.496 4.417 3.960 -0.065 0.000 0.283 226 G C -1.561 172.995 174.900 -0.573 0.000 1.178 226 G CA -0.151 44.824 45.100 -0.209 0.000 0.837 226 G HN 0.300 nan 8.290 nan 0.000 0.518 227 F N 0.511 119.909 119.950 -0.920 0.000 2.469 227 F HA 0.540 5.028 4.527 -0.065 0.000 0.332 227 F C -0.507 174.665 175.800 -1.046 0.000 1.103 227 F CA -0.499 56.910 58.000 -0.985 0.000 0.979 227 F CB 2.053 40.078 39.000 -1.625 0.000 1.137 227 F HN 0.324 nan 8.300 nan 0.000 0.463 228 Y N 0.089 119.987 120.300 -0.670 0.000 2.446 228 Y HA 0.407 4.918 4.550 -0.066 0.000 0.345 228 Y C 0.232 175.815 175.900 -0.529 0.000 0.984 228 Y CA -1.489 56.202 58.100 -0.682 0.000 1.058 228 Y CB 1.544 39.291 38.460 -1.188 0.000 1.220 228 Y HN 0.414 nan 8.280 nan 0.000 0.455 229 T N 2.865 117.391 114.554 -0.046 0.000 2.853 229 T HA -0.056 4.255 4.350 -0.065 0.000 0.298 229 T C -0.101 174.703 174.700 0.174 0.000 0.978 229 T CA -0.033 62.121 62.100 0.090 0.000 1.152 229 T CB -0.215 68.735 68.868 0.136 0.000 0.914 229 T HN 0.465 nan 8.240 nan 0.000 0.539 230 H N 4.586 123.759 119.070 0.171 0.000 3.232 230 H HA 0.128 4.646 4.556 -0.065 0.000 0.254 230 H C 1.070 176.539 175.328 0.235 0.000 1.213 230 H CA -0.513 55.722 56.048 0.312 0.000 1.503 230 H CB -0.126 29.799 29.762 0.272 0.000 1.563 230 H HN 0.402 nan 8.280 nan 0.000 0.490 231 V N 6.020 126.186 119.914 0.421 0.000 2.255 231 V HA -0.312 3.769 4.120 -0.065 0.000 0.247 231 V C 2.242 178.543 176.094 0.346 0.000 1.051 231 V CA 2.041 64.546 62.300 0.341 0.000 1.018 231 V CB -0.908 31.093 31.823 0.296 0.000 0.641 231 V HN 0.622 nan 8.190 nan 0.000 0.445 232 F N 1.278 121.434 119.950 0.343 0.000 2.126 232 F HA -0.169 4.319 4.527 -0.066 0.000 0.299 232 F C 2.568 178.468 175.800 0.166 0.000 1.096 232 F CA 1.620 59.765 58.000 0.241 0.000 1.255 232 F CB -0.352 38.782 39.000 0.223 0.000 0.997 232 F HN -0.034 nan 8.300 nan 0.000 0.479 233 R N 0.433 120.874 120.500 -0.099 0.000 2.159 233 R HA -0.067 4.234 4.340 -0.065 0.000 0.237 233 R C 1.716 177.892 176.300 -0.207 0.000 1.131 233 R CA 1.206 57.104 56.100 -0.336 0.000 0.982 233 R CB -0.750 29.329 30.300 -0.369 0.000 0.868 233 R HN 0.394 nan 8.270 nan 0.000 0.453 234 L N 0.194 121.390 121.223 -0.045 0.000 2.769 234 L HA 0.161 4.462 4.340 -0.065 0.000 0.240 234 L C 1.783 178.740 176.870 0.145 0.000 1.163 234 L CA -0.222 54.672 54.840 0.091 0.000 0.962 234 L CB 0.158 42.308 42.059 0.151 0.000 1.258 234 L HN -0.132 nan 8.230 nan 0.000 0.513 235 K N 1.690 122.066 120.400 -0.040 0.000 2.063 235 K HA -0.207 4.074 4.320 -0.065 0.000 0.208 235 K C 2.035 178.628 176.600 -0.013 0.000 1.048 235 K CA 1.571 57.844 56.287 -0.023 0.000 0.928 235 K CB -0.012 32.414 32.500 -0.122 0.000 0.713 235 K HN 0.135 nan 8.250 nan 0.000 0.442 236 K N -0.801 119.575 120.400 -0.040 0.000 2.020 236 K HA -0.231 4.050 4.320 -0.065 0.000 0.212 236 K C 2.088 178.717 176.600 0.048 0.000 1.050 236 K CA 2.003 58.287 56.287 -0.005 0.000 0.929 236 K CB -0.558 31.945 32.500 0.004 0.000 0.714 236 K HN 0.374 nan 8.250 nan 0.000 0.443 237 W N 1.683 122.972 121.300 -0.019 0.000 2.358 237 W HA -0.160 4.460 4.660 -0.066 0.000 0.303 237 W C 1.648 178.137 176.519 -0.050 0.000 1.208 237 W CA 1.653 58.987 57.345 -0.018 0.000 1.274 237 W CB -0.286 29.219 29.460 0.074 0.000 1.138 237 W HN 0.065 nan 8.180 nan 0.000 0.515 238 I N 0.513 121.028 120.570 -0.091 0.000 2.127 238 I HA -0.404 3.727 4.170 -0.065 0.000 0.241 238 I C 2.572 178.416 176.117 -0.456 0.000 1.075 238 I CA 1.945 63.028 61.300 -0.363 0.000 1.334 238 I CB -0.916 37.047 38.000 -0.063 0.000 1.040 238 I HN 0.094 nan 8.210 nan 0.000 0.405 239 Q N 0.697 120.334 119.800 -0.273 0.000 2.084 239 Q HA -0.232 4.069 4.340 -0.065 0.000 0.202 239 Q C 2.247 178.059 176.000 -0.314 0.000 0.978 239 Q CA 1.616 57.265 55.803 -0.257 0.000 0.844 239 Q CB -0.054 28.600 28.738 -0.141 0.000 0.898 239 Q HN 0.449 nan 8.270 nan 0.000 0.426 240 K N -0.164 120.052 120.400 -0.307 0.000 2.009 240 K HA -0.159 4.122 4.320 -0.065 0.000 0.210 240 K C 2.091 178.447 176.600 -0.406 0.000 1.049 240 K CA 1.620 57.727 56.287 -0.299 0.000 0.929 240 K CB -0.276 32.087 32.500 -0.229 0.000 0.714 240 K HN 0.027 nan 8.250 nan 0.000 0.440 241 V N 2.038 121.594 119.914 -0.596 0.000 2.332 241 V HA -0.267 3.814 4.120 -0.065 0.000 0.248 241 V C 2.284 178.038 176.094 -0.566 0.000 1.055 241 V CA 1.465 63.409 62.300 -0.593 0.000 1.038 241 V CB -0.469 30.759 31.823 -0.992 0.000 0.651 241 V HN 0.273 nan 8.190 nan 0.000 0.450 242 I N 1.760 121.885 120.570 -0.742 0.000 2.076 242 I HA -0.247 3.884 4.170 -0.065 0.000 0.237 242 I C 2.407 178.315 176.117 -0.348 0.000 1.059 242 I CA 2.507 63.341 61.300 -0.776 0.000 1.317 242 I CB -1.562 36.014 38.000 -0.706 0.000 1.037 242 I HN 0.557 nan 8.210 nan 0.000 0.398 243 D N 0.009 120.238 120.400 -0.286 0.000 2.264 243 D HA -0.181 4.420 4.640 -0.065 0.000 0.208 243 D C 1.972 178.147 176.300 -0.209 0.000 0.966 243 D CA 0.738 54.627 54.000 -0.184 0.000 0.864 243 D CB -0.482 40.224 40.800 -0.156 0.000 0.933 243 D HN 0.433 nan 8.370 nan 0.000 0.499 244 Q N -0.778 118.816 119.800 -0.343 0.000 2.083 244 Q HA 0.019 4.320 4.340 -0.065 0.000 0.198 244 Q C 0.257 175.887 176.000 -0.616 0.000 0.969 244 Q CA 0.730 56.198 55.803 -0.559 0.000 0.838 244 Q CB 0.019 28.228 28.738 -0.883 0.000 0.900 244 Q HN 0.402 nan 8.270 nan 0.000 0.436 245 F N 0.619 120.550 119.950 -0.031 0.000 2.701 245 F HA 0.394 4.882 4.527 -0.065 0.000 0.315 245 F C 0.825 176.763 175.800 0.230 0.000 1.277 245 F CA -0.209 57.857 58.000 0.111 0.000 1.180 245 F CB 0.587 39.681 39.000 0.156 0.000 1.273 245 F HN 0.052 nan 8.300 nan 0.000 0.532 246 G N 0.000 108.941 108.800 0.235 0.000 5.446 246 G HA2 0.000 3.921 3.960 -0.065 0.000 0.244 246 G HA3 0.000 3.921 3.960 -0.065 0.000 0.244 246 G CA 0.000 45.242 45.100 0.236 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925