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 1ik9_1_B DATA FIRST_RESID 1 DATA SEQUENCE MERKISRIHL VSEPSITHFL QVSWEKTLES GFVITLTDGH SAWTGTVSES DATA SEQUENCE EISQEADDMA MEKGKYVGEL RKALLSXXXX XXVYTFNFSK ESAYFFFEKN DATA SEQUENCE LKDVSFRLGS FNLEKVENPA EVIRELIAYA LDTIAENQAK NEHLQKENER DATA SEQUENCE LLRDWNDVQG RFEKAVSAKE ALETDLYKRF ILVLNEKKTK IRSLHNKLLN DATA SEQUENCE A 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.079 176.300 -0.368 0.000 1.140 1 M CA 0.000 55.160 55.300 -0.233 0.000 0.988 1 M CB 0.000 32.496 32.600 -0.174 0.000 1.302 2 E N 3.263 123.037 120.200 -0.710 0.000 2.264 2 E HA 0.809 5.158 4.350 -0.001 0.000 0.260 2 E C -0.939 174.938 176.600 -1.205 0.000 0.961 2 E CA -1.026 54.829 56.400 -0.908 0.000 0.834 2 E CB 2.538 31.614 29.700 -1.040 0.000 1.230 2 E HN 0.656 nan 8.360 nan 0.000 0.412 3 R N 0.198 120.165 120.500 -0.888 0.000 2.663 3 R HA 0.586 4.925 4.340 -0.001 0.000 0.267 3 R C -1.752 174.370 176.300 -0.296 0.000 1.038 3 R CA -1.021 54.688 56.100 -0.651 0.000 0.886 3 R CB 1.373 31.303 30.300 -0.617 0.000 1.249 3 R HN 0.268 nan 8.270 nan 0.000 0.463 4 K N 2.518 122.876 120.400 -0.071 0.000 2.427 4 K HA 0.537 4.856 4.320 -0.001 0.000 0.252 4 K C -1.636 174.933 176.600 -0.052 0.000 0.931 4 K CA -0.708 55.590 56.287 0.019 0.000 0.793 4 K CB 1.711 34.297 32.500 0.142 0.000 1.211 4 K HN 0.679 nan 8.250 nan 0.000 0.426 5 I N 3.095 123.645 120.570 -0.032 0.000 2.410 5 I HA 0.351 4.521 4.170 -0.001 0.000 0.286 5 I C -0.636 175.490 176.117 0.015 0.000 1.009 5 I CA -0.576 60.706 61.300 -0.030 0.000 1.111 5 I CB 2.019 40.004 38.000 -0.026 0.000 1.262 5 I HN 0.499 nan 8.210 nan 0.000 0.443 6 S N 5.325 121.020 115.700 -0.008 0.000 2.568 6 S HA 0.581 5.050 4.470 -0.001 0.000 0.302 6 S C -0.372 174.221 174.600 -0.011 0.000 1.082 6 S CA -0.835 57.350 58.200 -0.025 0.000 1.009 6 S CB 2.106 65.237 63.200 -0.115 0.000 1.069 6 S HN 0.615 nan 8.310 nan 0.000 0.500 7 R N 2.015 122.483 120.500 -0.053 0.000 2.265 7 R HA 0.688 5.027 4.340 -0.001 0.000 0.319 7 R C -0.549 175.518 176.300 -0.387 0.000 1.006 7 R CA -0.456 55.510 56.100 -0.223 0.000 0.880 7 R CB 0.133 30.357 30.300 -0.126 0.000 1.077 7 R HN 0.800 nan 8.270 nan 0.000 0.454 8 I N -0.913 119.332 120.570 -0.542 0.000 3.174 8 I HA 0.524 4.693 4.170 -0.001 0.000 0.313 8 I C -1.158 174.594 176.117 -0.608 0.000 1.155 8 I CA -1.252 59.703 61.300 -0.574 0.000 0.977 8 I CB 2.560 40.118 38.000 -0.737 0.000 1.248 8 I HN 0.566 nan 8.210 nan 0.000 0.453 9 H N 3.021 122.056 119.070 -0.058 0.000 2.529 9 H HA 0.566 5.122 4.556 -0.001 0.000 0.348 9 H C -1.012 174.345 175.328 0.049 0.000 1.079 9 H CA -0.568 55.490 56.048 0.017 0.000 1.198 9 H CB 2.459 32.245 29.762 0.041 0.000 1.521 9 H HN 0.434 nan 8.280 nan 0.000 0.514 10 L N 2.297 123.586 121.223 0.110 0.000 2.357 10 L HA 0.133 4.472 4.340 -0.001 0.000 0.273 10 L C 1.668 178.568 176.870 0.050 0.000 1.080 10 L CA -0.589 54.269 54.840 0.030 0.000 0.803 10 L CB 1.472 43.469 42.059 -0.103 0.000 1.174 10 L HN 0.374 nan 8.230 nan 0.000 0.443 11 V N 0.951 120.865 119.914 0.001 0.000 2.392 11 V HA -0.234 3.886 4.120 -0.001 0.000 0.249 11 V C 2.031 178.125 176.094 0.001 0.000 1.059 11 V CA 2.213 64.509 62.300 -0.007 0.000 1.051 11 V CB -0.356 31.437 31.823 -0.050 0.000 0.658 11 V HN 0.995 nan 8.190 nan 0.000 0.455 12 S N -1.058 114.638 115.700 -0.008 0.000 2.710 12 S HA 0.182 4.651 4.470 -0.001 0.000 0.224 12 S C 0.483 175.106 174.600 0.039 0.000 0.948 12 S CA 0.041 58.246 58.200 0.008 0.000 0.949 12 S CB -0.163 63.031 63.200 -0.009 0.000 0.778 12 S HN 0.727 nan 8.310 nan 0.000 0.498 13 E N 0.889 121.125 120.200 0.060 0.000 3.165 13 E HA 0.110 4.459 4.350 -0.001 0.000 0.299 13 E C -2.415 174.253 176.600 0.114 0.000 1.083 13 E CA -0.672 55.788 56.400 0.100 0.000 1.121 13 E CB 1.008 30.811 29.700 0.172 0.000 1.274 13 E HN 0.245 nan 8.360 nan 0.000 0.394 14 P HA -0.215 nan 4.420 nan 0.000 0.221 14 P C 1.476 178.799 177.300 0.039 0.000 1.145 14 P CA 1.044 64.167 63.100 0.039 0.000 0.795 14 P CB 0.489 32.183 31.700 -0.010 0.000 0.775 15 S N -0.241 115.491 115.700 0.053 0.000 2.363 15 S HA -0.089 4.380 4.470 -0.001 0.000 0.218 15 S C 1.179 175.823 174.600 0.075 0.000 1.035 15 S CA 0.630 58.858 58.200 0.047 0.000 1.043 15 S CB -0.794 62.432 63.200 0.045 0.000 0.986 15 S HN -0.021 nan 8.310 nan 0.000 0.423 16 I N 1.565 122.193 120.570 0.096 0.000 2.638 16 I HA 0.140 4.309 4.170 -0.001 0.000 0.286 16 I C 0.098 176.275 176.117 0.099 0.000 1.088 16 I CA -0.122 61.217 61.300 0.065 0.000 1.397 16 I CB 1.151 39.165 38.000 0.023 0.000 1.414 16 I HN 0.212 nan 8.210 nan 0.000 0.566 17 T N 3.913 118.438 114.554 -0.048 0.000 2.867 17 T HA 0.400 4.749 4.350 -0.001 0.000 0.282 17 T C -0.578 173.861 174.700 -0.436 0.000 1.000 17 T CA -0.400 61.581 62.100 -0.199 0.000 1.042 17 T CB 0.743 69.430 68.868 -0.301 0.000 0.973 17 T HN 0.408 nan 8.240 nan 0.000 0.465 18 H N 0.355 119.108 119.070 -0.529 0.000 2.771 18 H HA 0.651 5.206 4.556 -0.001 0.000 0.367 18 H C -1.083 173.779 175.328 -0.777 0.000 1.172 18 H CA -0.661 55.107 56.048 -0.466 0.000 1.186 18 H CB 1.023 30.653 29.762 -0.220 0.000 1.790 18 H HN 0.445 nan 8.280 nan 0.000 0.556 19 F N 1.044 120.996 119.950 0.003 0.000 2.507 19 F HA 0.353 4.879 4.527 -0.001 0.000 0.325 19 F C -0.839 174.880 175.800 -0.136 0.000 1.116 19 F CA -0.824 57.124 58.000 -0.087 0.000 0.930 19 F CB 1.354 40.310 39.000 -0.074 0.000 1.146 19 F HN 0.170 nan 8.300 nan 0.000 0.447 20 L N 3.654 124.850 121.223 -0.044 0.000 2.305 20 L HA 0.497 4.836 4.340 -0.001 0.000 0.284 20 L C -0.727 176.068 176.870 -0.125 0.000 1.013 20 L CA -0.317 54.417 54.840 -0.176 0.000 0.819 20 L CB 1.503 43.376 42.059 -0.309 0.000 1.227 20 L HN 0.716 nan 8.230 nan 0.000 0.417 21 Q N 4.213 123.929 119.800 -0.140 0.000 2.333 21 Q HA 0.672 5.012 4.340 -0.001 0.000 0.268 21 Q C -1.943 173.975 176.000 -0.137 0.000 1.007 21 Q CA -0.700 55.023 55.803 -0.133 0.000 0.810 21 Q CB 1.819 30.474 28.738 -0.138 0.000 1.264 21 Q HN 0.565 nan 8.270 nan 0.000 0.452 22 V N 3.303 123.160 119.914 -0.094 0.000 2.448 22 V HA 0.588 4.707 4.120 -0.001 0.000 0.295 22 V C -0.491 175.674 176.094 0.119 0.000 1.025 22 V CA -0.570 61.720 62.300 -0.017 0.000 0.859 22 V CB 1.555 33.316 31.823 -0.102 0.000 0.988 22 V HN 0.889 nan 8.190 nan 0.000 0.431 23 S N 3.650 119.439 115.700 0.149 0.000 2.542 23 S HA 0.940 5.410 4.470 -0.001 0.000 0.293 23 S C -1.177 173.602 174.600 0.298 0.000 1.089 23 S CA -0.731 57.493 58.200 0.039 0.000 0.961 23 S CB 2.248 65.368 63.200 -0.133 0.000 1.062 23 S HN 1.120 nan 8.310 nan 0.000 0.483 24 W N 0.371 121.663 121.300 -0.013 0.000 2.923 24 W HA 0.758 5.417 4.660 -0.001 0.000 0.373 24 W C -1.699 174.827 176.519 0.011 0.000 1.205 24 W CA -0.778 56.587 57.345 0.034 0.000 1.180 24 W CB 0.724 30.222 29.460 0.064 0.000 1.477 24 W HN 0.793 nan 8.180 nan 0.000 0.581 25 E N 1.804 122.157 120.200 0.255 0.000 2.218 25 E HA 0.354 4.703 4.350 -0.001 0.000 0.263 25 E C -0.010 176.755 176.600 0.276 0.000 0.879 25 E CA -0.293 56.181 56.400 0.123 0.000 0.762 25 E CB 1.251 30.997 29.700 0.076 0.000 1.166 25 E HN 0.648 nan 8.360 nan 0.000 0.415 26 K N 0.601 121.145 120.400 0.241 0.000 11.019 26 K HA -0.239 4.080 4.320 -0.001 0.000 0.526 26 K C -0.114 176.701 176.600 0.358 0.000 0.390 26 K CA 2.186 58.618 56.287 0.242 0.000 1.933 26 K CB -1.523 31.068 32.500 0.152 0.000 0.774 26 K HN 0.682 nan 8.250 nan 0.000 1.230 27 T N -1.619 113.104 114.554 0.282 0.000 2.903 27 T HA 0.591 4.940 4.350 -0.001 0.000 0.299 27 T C 0.895 175.580 174.700 -0.026 0.000 1.093 27 T CA -0.828 61.316 62.100 0.074 0.000 1.002 27 T CB 1.903 70.791 68.868 0.033 0.000 1.127 27 T HN 0.207 nan 8.240 nan 0.000 0.488 28 L N 0.678 121.697 121.223 -0.339 0.000 2.187 28 L HA -0.080 4.259 4.340 -0.001 0.000 0.213 28 L C 2.856 179.787 176.870 0.101 0.000 1.100 28 L CA 1.706 56.435 54.840 -0.185 0.000 0.765 28 L CB -0.509 41.307 42.059 -0.404 0.000 0.904 28 L HN 0.919 nan 8.230 nan 0.000 0.437 29 E N 0.687 120.915 120.200 0.046 0.000 2.171 29 E HA -0.249 4.101 4.350 -0.001 0.000 0.197 29 E C 1.747 178.415 176.600 0.113 0.000 0.997 29 E CA 1.538 57.995 56.400 0.095 0.000 0.810 29 E CB 0.070 29.809 29.700 0.066 0.000 0.738 29 E HN 0.517 nan 8.360 nan 0.000 0.467 30 S N -0.445 115.324 115.700 0.116 0.000 2.679 30 S HA 0.389 4.858 4.470 -0.001 0.000 0.233 30 S C 0.467 175.130 174.600 0.105 0.000 0.951 30 S CA 0.001 58.264 58.200 0.104 0.000 0.973 30 S CB 0.380 63.642 63.200 0.103 0.000 0.778 30 S HN 0.515 nan 8.310 nan 0.000 0.477 31 G N 0.925 109.798 108.800 0.122 0.000 2.663 31 G HA2 0.253 4.212 3.960 -0.001 0.000 0.686 31 G HA3 0.253 4.212 3.960 -0.001 0.000 0.686 31 G C -0.907 174.093 174.900 0.166 0.000 1.246 31 G CA -0.586 44.533 45.100 0.032 0.000 0.795 31 G HN 1.275 nan 8.290 nan 0.000 0.627 32 F N -1.968 118.018 119.950 0.061 0.000 2.713 32 F HA 0.807 5.333 4.527 -0.001 0.000 0.311 32 F C -0.707 175.087 175.800 -0.010 0.000 1.141 32 F CA -1.617 56.424 58.000 0.069 0.000 0.939 32 F CB 1.185 40.224 39.000 0.065 0.000 1.325 32 F HN 0.659 nan 8.300 nan 0.000 0.453 33 V N 3.010 123.078 119.914 0.256 0.000 2.459 33 V HA 0.533 4.652 4.120 -0.001 0.000 0.295 33 V C -0.515 175.644 176.094 0.108 0.000 1.029 33 V CA -0.709 61.640 62.300 0.081 0.000 0.874 33 V CB 1.625 33.457 31.823 0.016 0.000 0.985 33 V HN 0.858 nan 8.190 nan 0.000 0.438 34 I N 3.623 124.180 120.570 -0.022 0.000 2.474 34 I HA 0.661 4.830 4.170 -0.001 0.000 0.294 34 I C -0.459 175.553 176.117 -0.176 0.000 1.005 34 I CA 0.183 61.398 61.300 -0.141 0.000 1.113 34 I CB 2.064 39.869 38.000 -0.325 0.000 1.289 34 I HN 0.642 nan 8.210 nan 0.000 0.436 35 T N 7.885 122.331 114.554 -0.179 0.000 2.848 35 T HA 0.477 4.827 4.350 -0.001 0.000 0.285 35 T C -1.065 173.533 174.700 -0.170 0.000 0.995 35 T CA -0.359 61.657 62.100 -0.140 0.000 0.970 35 T CB 1.571 70.379 68.868 -0.099 0.000 0.976 35 T HN 0.405 nan 8.240 nan 0.000 0.441 36 L N 3.183 124.326 121.223 -0.133 0.000 2.322 36 L HA 0.842 5.181 4.340 -0.001 0.000 0.281 36 L C -0.249 176.704 176.870 0.139 0.000 1.014 36 L CA 0.152 54.917 54.840 -0.125 0.000 0.815 36 L CB 1.872 43.688 42.059 -0.404 0.000 1.247 36 L HN 0.693 nan 8.230 nan 0.000 0.421 37 T N 1.491 116.153 114.554 0.180 0.000 2.900 37 T HA 0.469 4.819 4.350 -0.001 0.000 0.303 37 T C -0.639 174.230 174.700 0.281 0.000 1.142 37 T CA -0.256 61.988 62.100 0.241 0.000 1.007 37 T CB 1.213 70.148 68.868 0.113 0.000 1.156 37 T HN 0.738 nan 8.240 nan 0.000 0.490 38 D N 0.964 121.505 120.400 0.236 0.000 2.501 38 D HA 0.302 4.941 4.640 -0.001 0.000 0.224 38 D C 1.381 177.743 176.300 0.103 0.000 1.202 38 D CA 0.459 54.472 54.000 0.022 0.000 0.829 38 D CB -0.143 40.644 40.800 -0.022 0.000 1.023 38 D HN 1.075 nan 8.370 nan 0.000 0.499 39 G N 0.028 108.915 108.800 0.145 0.000 2.179 39 G HA2 -0.364 3.595 3.960 -0.001 0.000 0.260 39 G HA3 -0.364 3.595 3.960 -0.001 0.000 0.260 39 G C 0.666 175.639 174.900 0.122 0.000 0.977 39 G CA 0.704 45.871 45.100 0.112 0.000 0.641 39 G HN 0.577 nan 8.290 nan 0.000 0.533 40 H N -0.818 118.253 119.070 0.003 0.000 1.955 40 H HA 0.374 4.929 4.556 -0.001 0.000 0.196 40 H C 0.928 176.206 175.328 -0.084 0.000 0.891 40 H CA 1.006 57.041 56.048 -0.021 0.000 1.001 40 H CB 0.604 30.373 29.762 0.012 0.000 1.195 40 H HN 0.355 nan 8.280 nan 0.000 0.384 41 S N -0.023 115.613 115.700 -0.107 0.000 2.745 41 S HA 0.748 5.217 4.470 -0.001 0.000 0.292 41 S C -0.756 173.540 174.600 -0.507 0.000 1.133 41 S CA -0.144 57.795 58.200 -0.436 0.000 0.998 41 S CB 2.017 64.864 63.200 -0.589 0.000 1.087 41 S HN 0.582 nan 8.310 nan 0.000 0.551 42 A N 0.919 123.266 122.820 -0.788 0.000 2.547 42 A HA 0.681 5.000 4.320 -0.001 0.000 0.297 42 A C -2.013 175.220 177.584 -0.585 0.000 1.056 42 A CA -0.704 51.056 52.037 -0.461 0.000 0.688 42 A CB 1.160 20.019 19.000 -0.235 0.000 1.282 42 A HN 0.731 nan 8.150 nan 0.000 0.400 43 W N 1.407 122.678 121.300 -0.049 0.000 2.785 43 W HA 0.590 5.249 4.660 -0.001 0.000 0.333 43 W C -0.756 175.712 176.519 -0.084 0.000 1.062 43 W CA -0.341 56.992 57.345 -0.021 0.000 1.233 43 W CB 2.671 32.138 29.460 0.011 0.000 1.413 43 W HN 0.739 nan 8.180 nan 0.000 0.489 44 T N 1.082 115.719 114.554 0.139 0.000 2.916 44 T HA 0.831 5.180 4.350 -0.001 0.000 0.292 44 T C -0.269 174.461 174.700 0.051 0.000 1.064 44 T CA -0.597 61.526 62.100 0.038 0.000 1.011 44 T CB 2.514 71.380 68.868 -0.003 0.000 1.152 44 T HN 0.559 nan 8.240 nan 0.000 0.510 45 G N 0.232 109.021 108.800 -0.017 0.000 2.742 45 G HA2 0.560 4.520 3.960 -0.001 0.000 0.296 45 G HA3 0.560 4.520 3.960 -0.001 0.000 0.296 45 G C -1.281 173.569 174.900 -0.083 0.000 1.436 45 G CA -0.519 44.572 45.100 -0.015 0.000 0.928 45 G HN 0.655 nan 8.290 nan 0.000 0.520 46 T N 0.674 115.187 114.554 -0.068 0.000 2.797 46 T HA 0.562 4.911 4.350 -0.001 0.000 0.279 46 T C -0.457 174.135 174.700 -0.180 0.000 0.991 46 T CA -0.339 61.688 62.100 -0.122 0.000 0.979 46 T CB 1.723 70.553 68.868 -0.063 0.000 0.943 46 T HN 0.400 nan 8.240 nan 0.000 0.444 47 V N 4.090 123.770 119.914 -0.389 0.000 2.350 47 V HA 0.418 4.537 4.120 -0.001 0.000 0.285 47 V C 0.525 176.427 176.094 -0.320 0.000 1.014 47 V CA -0.885 61.161 62.300 -0.423 0.000 0.831 47 V CB 1.376 32.651 31.823 -0.913 0.000 1.000 47 V HN 1.075 nan 8.190 nan 0.000 0.433 48 S N 2.613 118.234 115.700 -0.131 0.000 2.603 48 S HA 0.208 4.677 4.470 -0.001 0.000 0.268 48 S C 1.116 175.700 174.600 -0.027 0.000 1.317 48 S CA 0.032 58.194 58.200 -0.063 0.000 1.012 48 S CB 1.259 64.447 63.200 -0.020 0.000 0.926 48 S HN 0.840 nan 8.310 nan 0.000 0.539 49 E N 1.037 121.241 120.200 0.006 0.000 2.160 49 E HA -0.190 4.160 4.350 -0.001 0.000 0.195 49 E C 1.990 178.615 176.600 0.041 0.000 0.991 49 E CA 1.396 57.820 56.400 0.039 0.000 0.810 49 E CB -0.356 29.371 29.700 0.045 0.000 0.742 49 E HN 0.738 nan 8.360 nan 0.000 0.466 50 S N 0.269 115.986 115.700 0.027 0.000 2.351 50 S HA -0.247 4.222 4.470 -0.001 0.000 0.220 50 S C 1.780 176.400 174.600 0.033 0.000 1.035 50 S CA 1.753 59.969 58.200 0.027 0.000 1.031 50 S CB -0.328 62.884 63.200 0.020 0.000 0.928 50 S HN 0.406 nan 8.310 nan 0.000 0.433 51 E N 0.677 120.897 120.200 0.034 0.000 2.058 51 E HA -0.129 4.220 4.350 -0.001 0.000 0.194 51 E C 2.150 178.799 176.600 0.082 0.000 0.997 51 E CA 1.573 58.004 56.400 0.051 0.000 0.801 51 E CB -0.391 29.341 29.700 0.055 0.000 0.746 51 E HN 0.578 nan 8.360 nan 0.000 0.450 52 I N 1.561 122.198 120.570 0.110 0.000 2.069 52 I HA -0.335 3.834 4.170 -0.001 0.000 0.237 52 I C 2.756 178.960 176.117 0.144 0.000 1.053 52 I CA 1.704 63.129 61.300 0.209 0.000 1.311 52 I CB -0.603 37.534 38.000 0.229 0.000 1.030 52 I HN 0.158 nan 8.210 nan 0.000 0.398 53 S N 0.134 115.891 115.700 0.095 0.000 2.419 53 S HA -0.287 4.182 4.470 -0.001 0.000 0.235 53 S C 1.854 176.451 174.600 -0.005 0.000 1.019 53 S CA 1.457 59.686 58.200 0.049 0.000 0.982 53 S CB -0.448 62.779 63.200 0.045 0.000 0.789 53 S HN 0.429 nan 8.310 nan 0.000 0.490 54 Q N 1.374 121.174 119.800 -0.000 0.000 2.119 54 Q HA -0.036 4.303 4.340 -0.001 0.000 0.201 54 Q C 2.002 177.956 176.000 -0.077 0.000 0.972 54 Q CA 1.527 57.316 55.803 -0.024 0.000 0.847 54 Q CB -0.355 28.383 28.738 -0.000 0.000 0.903 54 Q HN 0.481 nan 8.270 nan 0.000 0.433 55 E N -0.156 119.981 120.200 -0.105 0.000 2.106 55 E HA -0.046 4.303 4.350 -0.001 0.000 0.192 55 E C 1.725 178.016 176.600 -0.515 0.000 0.984 55 E CA 1.095 57.337 56.400 -0.263 0.000 0.806 55 E CB -0.406 29.169 29.700 -0.209 0.000 0.750 55 E HN 0.459 nan 8.360 nan 0.000 0.458 56 A N 1.229 123.772 122.820 -0.462 0.000 2.125 56 A HA -0.159 4.160 4.320 -0.001 0.000 0.219 56 A C 1.502 178.968 177.584 -0.197 0.000 1.156 56 A CA 1.462 53.270 52.037 -0.381 0.000 0.671 56 A CB -0.121 18.820 19.000 -0.099 0.000 0.794 56 A HN 0.042 nan 8.150 nan 0.000 0.459 57 D N -0.677 119.632 120.400 -0.152 0.000 2.259 57 D HA -0.049 4.590 4.640 -0.001 0.000 0.216 57 D C 1.503 177.745 176.300 -0.097 0.000 0.961 57 D CA 1.242 55.187 54.000 -0.092 0.000 0.878 57 D CB -0.449 40.315 40.800 -0.060 0.000 1.009 57 D HN 0.472 nan 8.370 nan 0.000 0.490 58 D N -0.335 119.995 120.400 -0.116 0.000 2.218 58 D HA -0.120 4.519 4.640 -0.001 0.000 0.204 58 D C 1.792 178.031 176.300 -0.102 0.000 0.976 58 D CA 0.908 54.850 54.000 -0.096 0.000 0.853 58 D CB 0.167 40.912 40.800 -0.093 0.000 0.939 58 D HN -0.038 nan 8.370 nan 0.000 0.481 59 M N -0.328 119.186 119.600 -0.143 0.000 2.357 59 M HA 0.264 4.743 4.480 -0.001 0.000 0.266 59 M C 1.412 177.668 176.300 -0.074 0.000 1.095 59 M CA 1.094 56.328 55.300 -0.111 0.000 1.156 59 M CB -0.495 32.019 32.600 -0.144 0.000 1.365 59 M HN 0.162 nan 8.290 nan 0.000 0.447 60 A N 0.897 123.671 122.820 -0.076 0.000 3.420 60 A HA -0.149 4.170 4.320 -0.001 0.000 0.226 60 A C 0.194 177.762 177.584 -0.026 0.000 1.320 60 A CA 0.324 52.333 52.037 -0.046 0.000 0.918 60 A CB -2.119 16.858 19.000 -0.039 0.000 1.068 60 A HN 0.459 nan 8.150 nan 0.000 0.665 61 M N 0.543 120.127 119.600 -0.026 0.000 2.472 61 M HA 0.357 4.836 4.480 -0.001 0.000 0.331 61 M C 0.424 176.747 176.300 0.038 0.000 1.170 61 M CA -0.430 54.886 55.300 0.026 0.000 1.009 61 M CB 1.178 33.832 32.600 0.090 0.000 1.672 61 M HN 0.424 nan 8.290 nan 0.000 0.453 62 E N 1.608 121.842 120.200 0.057 0.000 2.414 62 E HA -0.001 4.348 4.350 -0.001 0.000 0.263 62 E C 0.306 176.964 176.600 0.097 0.000 1.000 62 E CA 0.066 56.501 56.400 0.058 0.000 0.914 62 E CB 0.803 30.534 29.700 0.053 0.000 0.948 62 E HN 0.526 nan 8.360 nan 0.000 0.444 63 K N 1.900 122.353 120.400 0.088 0.000 2.218 63 K HA -0.200 4.119 4.320 -0.001 0.000 0.205 63 K C 1.866 178.554 176.600 0.146 0.000 1.046 63 K CA 1.303 57.669 56.287 0.132 0.000 0.933 63 K CB -0.173 32.386 32.500 0.097 0.000 0.728 63 K HN 0.695 nan 8.250 nan 0.000 0.454 64 G N 1.466 110.325 108.800 0.099 0.000 2.404 64 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.214 64 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.214 64 G C 1.395 176.344 174.900 0.081 0.000 1.189 64 G CA 0.580 45.725 45.100 0.075 0.000 0.789 64 G HN 0.218 nan 8.290 nan 0.000 0.533 65 K N -0.778 119.680 120.400 0.097 0.000 2.063 65 K HA -0.171 4.149 4.320 -0.001 0.000 0.208 65 K C 2.181 178.864 176.600 0.139 0.000 1.048 65 K CA 1.275 57.623 56.287 0.101 0.000 0.928 65 K CB -0.367 32.193 32.500 0.099 0.000 0.713 65 K HN 0.329 nan 8.250 nan 0.000 0.442 66 Y N 0.901 121.233 120.300 0.054 0.000 2.200 66 Y HA -0.169 4.380 4.550 -0.001 0.000 0.290 66 Y C 1.806 177.754 175.900 0.079 0.000 1.137 66 Y CA 1.219 59.364 58.100 0.074 0.000 1.163 66 Y CB -0.198 38.307 38.460 0.074 0.000 0.988 66 Y HN -0.157 nan 8.280 nan 0.000 0.518 67 V N -0.031 119.887 119.914 0.006 0.000 2.626 67 V HA -0.210 3.909 4.120 -0.001 0.000 0.252 67 V C 2.530 178.539 176.094 -0.142 0.000 1.067 67 V CA 1.687 63.928 62.300 -0.098 0.000 1.081 67 V CB -1.405 30.417 31.823 -0.003 0.000 0.686 67 V HN 0.617 nan 8.190 nan 0.000 0.468 68 G N -0.533 108.224 108.800 -0.071 0.000 2.418 68 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.217 68 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.217 68 G C 1.495 176.349 174.900 -0.076 0.000 1.158 68 G CA 0.475 45.538 45.100 -0.062 0.000 0.771 68 G HN 0.444 nan 8.290 nan 0.000 0.545 69 E N 0.407 120.566 120.200 -0.067 0.000 2.106 69 E HA -0.009 4.341 4.350 -0.001 0.000 0.192 69 E C 2.694 179.222 176.600 -0.120 0.000 0.984 69 E CA 0.361 56.744 56.400 -0.028 0.000 0.806 69 E CB -0.273 29.453 29.700 0.043 0.000 0.750 69 E HN 0.435 nan 8.360 nan 0.000 0.458 70 L N 0.143 121.236 121.223 -0.217 0.000 2.093 70 L HA -0.124 4.216 4.340 -0.001 0.000 0.208 70 L C 2.679 179.362 176.870 -0.313 0.000 1.085 70 L CA 0.940 55.644 54.840 -0.227 0.000 0.755 70 L CB -0.337 41.573 42.059 -0.248 0.000 0.904 70 L HN 0.050 nan 8.230 nan 0.000 0.435 71 R N 0.327 120.650 120.500 -0.295 0.000 2.081 71 R HA -0.166 4.173 4.340 -0.001 0.000 0.235 71 R C 2.319 178.464 176.300 -0.258 0.000 1.131 71 R CA 1.369 57.285 56.100 -0.307 0.000 0.960 71 R CB -0.093 30.057 30.300 -0.251 0.000 0.856 71 R HN 0.347 nan 8.270 nan 0.000 0.436 72 K N -0.359 119.908 120.400 -0.222 0.000 2.097 72 K HA -0.045 4.274 4.320 -0.001 0.000 0.205 72 K C 1.980 178.275 176.600 -0.509 0.000 1.050 72 K CA 1.263 57.422 56.287 -0.214 0.000 0.938 72 K CB 0.034 32.508 32.500 -0.043 0.000 0.718 72 K HN 0.125 nan 8.250 nan 0.000 0.442 73 A N 0.653 123.025 122.820 -0.746 0.000 1.935 73 A HA 0.032 4.351 4.320 -0.001 0.000 0.214 73 A C 1.899 179.222 177.584 -0.435 0.000 1.178 73 A CA 0.816 52.256 52.037 -0.996 0.000 0.640 73 A CB -0.135 18.393 19.000 -0.786 0.000 0.825 73 A HN 0.110 nan 8.150 nan 0.000 0.447 74 L N -1.103 119.879 121.223 -0.402 0.000 2.408 74 L HA 0.205 4.544 4.340 -0.001 0.000 0.215 74 L C 1.423 178.130 176.870 -0.270 0.000 1.081 74 L CA 0.315 54.950 54.840 -0.342 0.000 0.840 74 L CB -0.083 41.711 42.059 -0.441 0.000 1.002 74 L HN 0.257 nan 8.230 nan 0.000 0.468 75 L N -1.178 119.894 121.223 -0.251 0.000 2.667 75 L HA 0.239 4.578 4.340 -0.001 0.000 0.232 75 L C 0.769 177.582 176.870 -0.095 0.000 1.138 75 L CA -0.286 54.459 54.840 -0.159 0.000 0.921 75 L CB 0.079 42.031 42.059 -0.178 0.000 1.180 75 L HN 0.118 nan 8.230 nan 0.000 0.487 84 Y N 1.305 121.547 120.300 -0.096 0.000 2.360 84 Y HA 0.743 5.293 4.550 -0.001 0.000 0.337 84 Y C 0.784 176.421 175.900 -0.438 0.000 1.039 84 Y CA -0.383 57.552 58.100 -0.274 0.000 1.109 84 Y CB 2.343 40.651 38.460 -0.253 0.000 1.201 84 Y HN 0.609 nan 8.280 nan 0.000 0.458 85 T N 4.552 118.844 114.554 -0.436 0.000 2.823 85 T HA 0.593 4.942 4.350 -0.001 0.000 0.279 85 T C -1.233 173.051 174.700 -0.692 0.000 0.998 85 T CA -0.551 61.309 62.100 -0.399 0.000 0.994 85 T CB 0.178 68.923 68.868 -0.205 0.000 0.960 85 T HN 0.266 nan 8.240 nan 0.000 0.448 86 F N 2.603 122.490 119.950 -0.104 0.000 2.520 86 F HA 0.514 5.040 4.527 -0.001 0.000 0.322 86 F C 0.702 176.226 175.800 -0.460 0.000 1.103 86 F CA -1.005 56.817 58.000 -0.296 0.000 0.926 86 F CB 1.540 40.438 39.000 -0.171 0.000 1.154 86 F HN 0.365 nan 8.300 nan 0.000 0.453 87 N N 2.434 120.723 118.700 -0.684 0.000 2.258 87 N HA 0.546 5.285 4.740 -0.001 0.000 0.299 87 N C -1.977 173.228 175.510 -0.509 0.000 1.047 87 N CA -0.522 52.098 53.050 -0.716 0.000 0.814 87 N CB 3.038 40.701 38.487 -1.374 0.000 1.413 87 N HN 0.484 nan 8.380 nan 0.000 0.478 88 F N 1.058 120.792 119.950 -0.360 0.000 2.596 88 F HA 0.320 4.846 4.527 -0.001 0.000 0.311 88 F C -0.889 174.827 175.800 -0.140 0.000 1.116 88 F CA -0.730 57.160 58.000 -0.183 0.000 0.957 88 F CB 1.746 40.675 39.000 -0.119 0.000 1.250 88 F HN 0.284 nan 8.300 nan 0.000 0.444 89 S N 5.509 120.717 115.700 -0.821 0.000 2.474 89 S HA 0.372 4.841 4.470 -0.001 0.000 0.321 89 S C 0.532 174.483 174.600 -1.082 0.000 1.080 89 S CA -0.608 57.213 58.200 -0.631 0.000 1.106 89 S CB 1.001 64.043 63.200 -0.264 0.000 0.984 89 S HN 0.822 nan 8.310 nan 0.000 0.464 90 K N 3.057 123.015 120.400 -0.738 0.000 2.283 90 K HA -0.062 4.257 4.320 -0.001 0.000 0.202 90 K C 1.184 177.664 176.600 -0.199 0.000 1.048 90 K CA 1.274 57.252 56.287 -0.515 0.000 0.948 90 K CB 0.106 32.572 32.500 -0.056 0.000 0.742 90 K HN 0.668 nan 8.250 nan 0.000 0.458 91 E N 0.050 120.149 120.200 -0.168 0.000 2.230 91 E HA -0.079 4.271 4.350 -0.001 0.000 0.192 91 E C 1.801 178.380 176.600 -0.035 0.000 0.987 91 E CA 1.238 57.609 56.400 -0.048 0.000 0.841 91 E CB 0.313 29.993 29.700 -0.032 0.000 0.783 91 E HN 0.241 nan 8.360 nan 0.000 0.481 92 S N -0.856 114.787 115.700 -0.094 0.000 2.505 92 S HA 0.448 4.917 4.470 -0.001 0.000 0.216 92 S C 1.455 176.078 174.600 0.039 0.000 1.018 92 S CA 0.177 58.371 58.200 -0.010 0.000 0.911 92 S CB 0.908 64.110 63.200 0.003 0.000 0.818 92 S HN 0.224 nan 8.310 nan 0.000 0.497 93 A N -0.220 122.517 122.820 -0.138 0.000 2.979 93 A HA -0.237 4.082 4.320 -0.001 0.000 0.260 93 A C 0.135 177.884 177.584 0.276 0.000 1.282 93 A CA 1.010 53.037 52.037 -0.017 0.000 0.971 93 A CB -2.860 16.308 19.000 0.280 0.000 1.124 93 A HN 0.952 nan 8.150 nan 0.000 0.826 94 Y N -0.314 120.010 120.300 0.040 0.000 2.359 94 Y HA 0.527 5.076 4.550 -0.001 0.000 0.334 94 Y C -0.102 176.047 175.900 0.416 0.000 1.058 94 Y CA -0.507 57.735 58.100 0.236 0.000 1.244 94 Y CB 0.219 38.770 38.460 0.152 0.000 1.187 94 Y HN 0.398 nan 8.280 nan 0.000 0.510 95 F N 9.174 129.127 119.950 0.006 0.000 2.482 95 F HA 0.597 5.123 4.527 -0.001 0.000 0.331 95 F C -1.711 174.090 175.800 0.002 0.000 1.115 95 F CA -1.127 56.969 58.000 0.161 0.000 0.955 95 F CB 0.706 39.896 39.000 0.315 0.000 1.136 95 F HN 0.367 nan 8.300 nan 0.000 0.452 96 F N 5.563 125.192 119.950 -0.535 0.000 2.619 96 F HA 0.782 5.308 4.527 -0.001 0.000 0.308 96 F C -2.281 173.323 175.800 -0.327 0.000 1.097 96 F CA -1.770 55.995 58.000 -0.390 0.000 0.953 96 F CB 1.093 39.882 39.000 -0.353 0.000 1.287 96 F HN 0.339 nan 8.300 nan 0.000 0.446 97 F N -0.150 119.718 119.950 -0.136 0.000 2.577 97 F HA 0.902 5.428 4.527 -0.001 0.000 0.318 97 F C -1.121 174.624 175.800 -0.091 0.000 1.065 97 F CA -1.343 56.487 58.000 -0.284 0.000 0.929 97 F CB 1.687 40.483 39.000 -0.340 0.000 1.237 97 F HN 0.714 nan 8.300 nan 0.000 0.468 98 E N 0.511 120.628 120.200 -0.137 0.000 2.410 98 E HA 0.489 4.839 4.350 -0.001 0.000 0.269 98 E C -1.762 174.667 176.600 -0.286 0.000 0.937 98 E CA -1.391 54.876 56.400 -0.222 0.000 0.793 98 E CB 2.987 32.596 29.700 -0.152 0.000 1.314 98 E HN 0.651 nan 8.360 nan 0.000 0.447 99 K N 0.834 120.874 120.400 -0.600 0.000 2.156 99 K HA 0.329 4.648 4.320 -0.001 0.000 0.254 99 K C -1.024 175.190 176.600 -0.642 0.000 0.950 99 K CA -0.619 55.228 56.287 -0.732 0.000 0.849 99 K CB 0.948 32.891 32.500 -0.928 0.000 1.100 99 K HN 0.431 nan 8.250 nan 0.000 0.434 100 N N 4.711 123.132 118.700 -0.465 0.000 2.491 100 N HA 0.290 5.029 4.740 -0.001 0.000 0.274 100 N C -0.836 174.560 175.510 -0.190 0.000 1.023 100 N CA -0.395 52.496 53.050 -0.266 0.000 0.902 100 N CB 1.361 39.727 38.487 -0.201 0.000 1.267 100 N HN 0.390 nan 8.380 nan 0.000 0.503 101 L N 0.293 121.464 121.223 -0.087 0.000 2.491 101 L HA 0.486 4.826 4.340 -0.001 0.000 0.264 101 L C 0.895 177.754 176.870 -0.018 0.000 1.053 101 L CA -0.985 53.835 54.840 -0.032 0.000 0.858 101 L CB 0.784 42.873 42.059 0.049 0.000 1.519 101 L HN 0.257 nan 8.230 nan 0.000 0.508 102 K N 0.493 120.889 120.400 -0.006 0.000 2.351 102 K HA 0.011 4.330 4.320 -0.001 0.000 0.287 102 K C -0.673 175.928 176.600 0.003 0.000 1.068 102 K CA 0.461 56.745 56.287 -0.005 0.000 0.998 102 K CB -0.159 32.339 32.500 -0.003 0.000 0.968 102 K HN 0.639 nan 8.250 nan 0.000 0.464 103 D N 0.559 120.958 120.400 -0.001 0.000 2.911 103 D HA -0.188 4.451 4.640 -0.001 0.000 0.199 103 D C -0.780 175.528 176.300 0.014 0.000 1.041 103 D CA 1.565 55.567 54.000 0.003 0.000 1.013 103 D CB -0.642 40.160 40.800 0.003 0.000 1.093 103 D HN 0.360 nan 8.370 nan 0.000 0.431 104 V N -4.370 115.560 119.914 0.026 0.000 3.188 104 V HA 0.937 5.056 4.120 -0.001 0.000 0.305 104 V C -0.276 175.856 176.094 0.064 0.000 1.232 104 V CA -0.618 61.717 62.300 0.057 0.000 1.043 104 V CB 2.746 34.624 31.823 0.091 0.000 1.068 104 V HN -0.054 nan 8.190 nan 0.000 0.439 105 S N 1.482 117.236 115.700 0.090 0.000 2.556 105 S HA 0.968 5.438 4.470 -0.001 0.000 0.271 105 S C -1.205 173.474 174.600 0.132 0.000 1.135 105 S CA -0.540 57.663 58.200 0.006 0.000 0.858 105 S CB 1.785 64.953 63.200 -0.054 0.000 1.114 105 S HN 1.638 nan 8.310 nan 0.000 0.468 106 F N -0.751 119.168 119.950 -0.051 0.000 2.635 106 F HA 0.753 5.279 4.527 -0.001 0.000 0.314 106 F C -0.799 174.958 175.800 -0.072 0.000 1.119 106 F CA -1.297 56.669 58.000 -0.057 0.000 1.000 106 F CB 0.869 39.839 39.000 -0.050 0.000 1.278 106 F HN 0.467 nan 8.300 nan 0.000 0.446 107 R N 2.167 122.684 120.500 0.028 0.000 2.504 107 R HA 0.199 4.538 4.340 -0.001 0.000 0.291 107 R C 0.049 176.306 176.300 -0.073 0.000 0.974 107 R CA 0.083 56.124 56.100 -0.099 0.000 1.077 107 R CB 0.430 30.636 30.300 -0.157 0.000 0.926 107 R HN 0.911 nan 8.270 nan 0.000 0.407 108 L N 2.642 123.688 121.223 -0.295 0.000 2.609 108 L HA 0.508 4.848 4.340 -0.001 0.000 0.230 108 L C 0.341 176.931 176.870 -0.467 0.000 1.087 108 L CA 1.377 56.069 54.840 -0.246 0.000 0.874 108 L CB 0.407 42.347 42.059 -0.199 0.000 1.114 108 L HN 0.827 nan 8.230 nan 0.000 0.488 109 G N -1.407 106.877 108.800 -0.859 0.000 2.325 109 G HA2 0.474 4.433 3.960 -0.001 0.000 0.297 109 G HA3 0.474 4.433 3.960 -0.001 0.000 0.297 109 G C -1.641 172.817 174.900 -0.737 0.000 1.448 109 G CA 0.015 44.667 45.100 -0.747 0.000 0.838 109 G HN 0.410 nan 8.290 nan 0.000 0.579 110 S N -1.265 114.088 115.700 -0.577 0.000 2.565 110 S HA 0.872 5.341 4.470 -0.001 0.000 0.269 110 S C -1.549 172.629 174.600 -0.702 0.000 1.153 110 S CA -0.997 56.895 58.200 -0.514 0.000 0.835 110 S CB 1.760 64.727 63.200 -0.389 0.000 1.122 110 S HN 1.153 nan 8.310 nan 0.000 0.462 111 F N 0.389 120.408 119.950 0.115 0.000 2.591 111 F HA 0.502 5.028 4.527 -0.001 0.000 0.309 111 F C -0.126 175.774 175.800 0.168 0.000 1.098 111 F CA -0.942 57.170 58.000 0.187 0.000 0.937 111 F CB 1.995 41.147 39.000 0.253 0.000 1.250 111 F HN 0.499 nan 8.300 nan 0.000 0.447 112 N N 3.662 122.618 118.700 0.427 0.000 2.462 112 N HA 0.428 5.167 4.740 -0.001 0.000 0.242 112 N C -0.859 174.860 175.510 0.347 0.000 1.010 112 N CA -0.118 53.177 53.050 0.408 0.000 0.939 112 N CB 1.083 39.779 38.487 0.349 0.000 1.127 112 N HN 0.469 nan 8.380 nan 0.000 0.509 113 L N 1.357 122.807 121.223 0.378 0.000 2.416 113 L HA 0.450 4.789 4.340 -0.001 0.000 0.262 113 L C 0.472 177.561 176.870 0.365 0.000 1.093 113 L CA -0.633 54.407 54.840 0.333 0.000 0.801 113 L CB 0.970 43.236 42.059 0.345 0.000 1.191 113 L HN 0.269 nan 8.230 nan 0.000 0.459 114 E N 0.457 120.854 120.200 0.328 0.000 2.248 114 E HA 0.254 4.603 4.350 -0.001 0.000 0.267 114 E C -1.101 175.689 176.600 0.317 0.000 0.877 114 E CA -0.806 55.778 56.400 0.307 0.000 0.759 114 E CB 2.187 31.993 29.700 0.178 0.000 1.182 114 E HN 0.241 nan 8.360 nan 0.000 0.418 115 K N 2.319 122.908 120.400 0.314 0.000 2.412 115 K HA 0.114 4.433 4.320 -0.001 0.000 0.284 115 K C -0.585 175.953 176.600 -0.103 0.000 1.046 115 K CA -0.275 55.999 56.287 -0.021 0.000 0.999 115 K CB 0.389 32.901 32.500 0.020 0.000 0.941 115 K HN 0.272 nan 8.250 nan 0.000 0.474 116 V N 4.255 124.040 119.914 -0.216 0.000 2.740 116 V HA -0.064 4.055 4.120 -0.001 0.000 0.303 116 V C 1.636 177.639 176.094 -0.151 0.000 1.054 116 V CA 0.181 62.389 62.300 -0.153 0.000 1.106 116 V CB 1.275 32.993 31.823 -0.175 0.000 0.957 116 V HN 0.955 nan 8.190 nan 0.000 0.486 117 E N 3.501 123.643 120.200 -0.097 0.000 2.072 117 E HA -0.115 4.234 4.350 -0.001 0.000 0.190 117 E C 1.054 177.594 176.600 -0.100 0.000 0.982 117 E CA 0.821 57.171 56.400 -0.084 0.000 0.803 117 E CB 0.141 29.810 29.700 -0.052 0.000 0.755 117 E HN 0.791 nan 8.360 nan 0.000 0.453 118 N N 0.068 118.706 118.700 -0.103 0.000 2.851 118 N HA 0.143 4.882 4.740 -0.001 0.000 0.248 118 N C -2.288 173.144 175.510 -0.129 0.000 1.221 118 N CA -1.658 51.329 53.050 -0.106 0.000 0.847 118 N CB 1.177 39.617 38.487 -0.078 0.000 1.150 118 N HN -0.035 nan 8.380 nan 0.000 0.507 119 P HA -0.132 nan 4.420 nan 0.000 0.215 119 P C 1.200 178.412 177.300 -0.146 0.000 1.157 119 P CA 0.987 63.971 63.100 -0.193 0.000 0.868 119 P CB 0.261 31.796 31.700 -0.275 0.000 0.788 120 A N -0.030 122.709 122.820 -0.136 0.000 1.917 120 A HA -0.298 4.021 4.320 -0.001 0.000 0.219 120 A C 2.349 179.884 177.584 -0.082 0.000 1.182 120 A CA 2.087 54.065 52.037 -0.099 0.000 0.633 120 A CB -1.422 17.527 19.000 -0.086 0.000 0.819 120 A HN 0.228 nan 8.150 nan 0.000 0.448 121 E N -0.415 119.736 120.200 -0.081 0.000 2.031 121 E HA -0.143 4.206 4.350 -0.001 0.000 0.193 121 E C 1.962 178.518 176.600 -0.072 0.000 0.994 121 E CA 1.531 57.890 56.400 -0.068 0.000 0.800 121 E CB -0.153 29.508 29.700 -0.065 0.000 0.752 121 E HN 0.342 nan 8.360 nan 0.000 0.447 122 V N 1.325 121.189 119.914 -0.084 0.000 2.287 122 V HA -0.289 3.830 4.120 -0.001 0.000 0.248 122 V C 2.371 178.415 176.094 -0.085 0.000 1.053 122 V CA 1.815 64.064 62.300 -0.087 0.000 1.027 122 V CB -0.426 31.337 31.823 -0.099 0.000 0.646 122 V HN 0.345 nan 8.190 nan 0.000 0.447 123 I N -0.675 119.843 120.570 -0.086 0.000 2.286 123 I HA -0.219 3.950 4.170 -0.001 0.000 0.248 123 I C 2.737 178.808 176.117 -0.077 0.000 1.115 123 I CA 1.449 62.699 61.300 -0.083 0.000 1.392 123 I CB -0.423 37.532 38.000 -0.075 0.000 1.065 123 I HN 0.209 nan 8.210 nan 0.000 0.418 124 R N 0.195 120.655 120.500 -0.066 0.000 2.092 124 R HA -0.150 4.189 4.340 -0.001 0.000 0.231 124 R C 2.254 178.526 176.300 -0.048 0.000 1.119 124 R CA 0.949 57.016 56.100 -0.055 0.000 0.970 124 R CB -0.232 30.039 30.300 -0.049 0.000 0.864 124 R HN 0.308 nan 8.270 nan 0.000 0.440 125 E N 1.263 121.434 120.200 -0.049 0.000 2.107 125 E HA -0.133 4.216 4.350 -0.001 0.000 0.191 125 E C 1.939 178.526 176.600 -0.021 0.000 0.982 125 E CA 0.698 57.076 56.400 -0.036 0.000 0.809 125 E CB 0.003 29.674 29.700 -0.048 0.000 0.756 125 E HN 0.254 nan 8.360 nan 0.000 0.459 126 L N 0.455 121.648 121.223 -0.051 0.000 2.017 126 L HA -0.153 4.187 4.340 -0.001 0.000 0.208 126 L C 2.490 179.351 176.870 -0.015 0.000 1.073 126 L CA 1.109 55.917 54.840 -0.052 0.000 0.745 126 L CB -0.191 41.802 42.059 -0.110 0.000 0.894 126 L HN 0.100 nan 8.230 nan 0.000 0.432 127 I N -0.281 120.254 120.570 -0.058 0.000 2.226 127 I HA -0.303 3.866 4.170 -0.001 0.000 0.245 127 I C 2.709 178.804 176.117 -0.036 0.000 1.100 127 I CA 1.111 62.372 61.300 -0.064 0.000 1.374 127 I CB -0.566 37.388 38.000 -0.076 0.000 1.057 127 I HN 0.345 nan 8.210 nan 0.000 0.413 128 A N 0.305 123.113 122.820 -0.020 0.000 1.902 128 A HA -0.295 4.025 4.320 -0.001 0.000 0.217 128 A C 2.305 179.882 177.584 -0.012 0.000 1.181 128 A CA 1.738 53.763 52.037 -0.021 0.000 0.623 128 A CB -1.083 17.909 19.000 -0.014 0.000 0.818 128 A HN 0.553 nan 8.150 nan 0.000 0.443 129 Y N 0.669 120.917 120.300 -0.087 0.000 2.128 129 Y HA -0.123 4.426 4.550 -0.001 0.000 0.284 129 Y C 2.619 178.467 175.900 -0.087 0.000 1.154 129 Y CA 1.545 59.592 58.100 -0.089 0.000 1.149 129 Y CB -0.603 37.797 38.460 -0.100 0.000 0.976 129 Y HN 0.301 nan 8.280 nan 0.000 0.505 130 A N 0.677 123.463 122.820 -0.057 0.000 1.908 130 A HA -0.181 4.138 4.320 -0.001 0.000 0.218 130 A C 2.293 179.757 177.584 -0.199 0.000 1.181 130 A CA 2.003 53.952 52.037 -0.147 0.000 0.627 130 A CB -1.181 17.791 19.000 -0.046 0.000 0.818 130 A HN 0.598 nan 8.150 nan 0.000 0.445 131 L N -0.741 120.393 121.223 -0.148 0.000 2.093 131 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 131 L C 2.000 178.775 176.870 -0.159 0.000 1.085 131 L CA 1.277 56.040 54.840 -0.127 0.000 0.755 131 L CB -0.731 41.275 42.059 -0.089 0.000 0.904 131 L HN 0.298 nan 8.230 nan 0.000 0.435 132 D N -0.346 119.931 120.400 -0.204 0.000 2.117 132 D HA -0.137 4.502 4.640 -0.001 0.000 0.198 132 D C 2.182 178.326 176.300 -0.260 0.000 0.982 132 D CA 1.568 55.443 54.000 -0.208 0.000 0.828 132 D CB -0.199 40.474 40.800 -0.212 0.000 0.967 132 D HN 0.218 nan 8.370 nan 0.000 0.464 133 T N 1.249 115.557 114.554 -0.410 0.000 2.746 133 T HA -0.076 4.273 4.350 -0.001 0.000 0.267 133 T C 2.217 176.792 174.700 -0.209 0.000 1.039 133 T CA 0.565 62.440 62.100 -0.375 0.000 1.142 133 T CB -0.181 68.369 68.868 -0.531 0.000 0.866 133 T HN 0.168 nan 8.240 nan 0.000 0.444 134 I N 1.228 121.692 120.570 -0.177 0.000 2.286 134 I HA -0.180 3.989 4.170 -0.001 0.000 0.248 134 I C 2.883 178.944 176.117 -0.094 0.000 1.115 134 I CA 1.004 62.237 61.300 -0.112 0.000 1.392 134 I CB -0.478 37.467 38.000 -0.092 0.000 1.065 134 I HN 0.205 nan 8.210 nan 0.000 0.418 135 A N 0.736 123.493 122.820 -0.104 0.000 1.855 135 A HA -0.212 4.107 4.320 -0.001 0.000 0.215 135 A C 2.215 179.755 177.584 -0.075 0.000 1.191 135 A CA 1.626 53.615 52.037 -0.081 0.000 0.613 135 A CB -0.592 18.358 19.000 -0.082 0.000 0.829 135 A HN 0.420 nan 8.150 nan 0.000 0.442 136 E N -0.123 120.020 120.200 -0.095 0.000 2.077 136 E HA -0.200 4.150 4.350 -0.001 0.000 0.193 136 E C 1.811 178.371 176.600 -0.066 0.000 0.989 136 E CA 1.295 57.646 56.400 -0.082 0.000 0.800 136 E CB -0.258 29.381 29.700 -0.103 0.000 0.746 136 E HN 0.545 nan 8.360 nan 0.000 0.452 137 N N 0.648 119.304 118.700 -0.072 0.000 2.244 137 N HA -0.164 4.575 4.740 -0.001 0.000 0.183 137 N C 1.738 177.227 175.510 -0.035 0.000 1.016 137 N CA 0.877 53.895 53.050 -0.052 0.000 0.866 137 N CB -0.175 38.279 38.487 -0.054 0.000 0.980 137 N HN 0.049 nan 8.380 nan 0.000 0.430 138 Q N 0.458 120.235 119.800 -0.038 0.000 2.172 138 Q HA 0.170 4.509 4.340 -0.001 0.000 0.200 138 Q C 1.733 177.725 176.000 -0.013 0.000 0.964 138 Q CA 1.254 57.042 55.803 -0.025 0.000 0.855 138 Q CB -0.318 28.402 28.738 -0.029 0.000 0.918 138 Q HN 0.352 nan 8.270 nan 0.000 0.444 139 A N 0.424 123.234 122.820 -0.016 0.000 1.873 139 A HA -0.160 4.159 4.320 -0.001 0.000 0.215 139 A C 1.956 179.554 177.584 0.024 0.000 1.186 139 A CA 1.516 53.553 52.037 0.000 0.000 0.616 139 A CB -0.383 18.611 19.000 -0.011 0.000 0.823 139 A HN 0.343 nan 8.150 nan 0.000 0.442 140 K N -0.117 120.285 120.400 0.003 0.000 2.063 140 K HA -0.170 4.149 4.320 -0.001 0.000 0.208 140 K C 1.966 178.592 176.600 0.043 0.000 1.048 140 K CA 1.301 57.596 56.287 0.014 0.000 0.928 140 K CB -0.278 32.209 32.500 -0.022 0.000 0.713 140 K HN 0.549 nan 8.250 nan 0.000 0.442 141 N N 1.352 120.064 118.700 0.020 0.000 2.348 141 N HA -0.195 4.544 4.740 -0.001 0.000 0.185 141 N C 1.163 176.689 175.510 0.026 0.000 1.019 141 N CA 1.219 54.280 53.050 0.018 0.000 0.880 141 N CB 0.249 38.737 38.487 0.002 0.000 0.965 141 N HN 0.374 nan 8.380 nan 0.000 0.437 142 E N -0.893 119.329 120.200 0.037 0.000 2.060 142 E HA -0.124 4.225 4.350 -0.001 0.000 0.189 142 E C 1.853 178.481 176.600 0.046 0.000 0.974 142 E CA 0.270 56.688 56.400 0.030 0.000 0.808 142 E CB -0.330 29.385 29.700 0.024 0.000 0.768 142 E HN 0.407 nan 8.360 nan 0.000 0.453 143 H N 1.574 120.636 119.070 -0.013 0.000 2.319 143 H HA -0.097 4.459 4.556 -0.001 0.000 0.299 143 H C 2.109 177.432 175.328 -0.009 0.000 1.092 143 H CA 1.352 57.393 56.048 -0.011 0.000 1.302 143 H CB -0.067 29.688 29.762 -0.011 0.000 1.373 143 H HN 0.108 nan 8.280 nan 0.000 0.497 144 L N 0.452 121.780 121.223 0.174 0.000 2.201 144 L HA -0.146 4.194 4.340 -0.001 0.000 0.212 144 L C 2.722 179.610 176.870 0.029 0.000 1.105 144 L CA 1.029 55.932 54.840 0.104 0.000 0.775 144 L CB -0.281 41.823 42.059 0.075 0.000 0.913 144 L HN 0.254 nan 8.230 nan 0.000 0.440 145 Q N 0.676 120.484 119.800 0.013 0.000 2.172 145 Q HA -0.146 4.193 4.340 -0.001 0.000 0.200 145 Q C 2.020 178.004 176.000 -0.027 0.000 0.964 145 Q CA 1.531 57.329 55.803 -0.008 0.000 0.855 145 Q CB 0.132 28.866 28.738 -0.006 0.000 0.918 145 Q HN 0.325 nan 8.270 nan 0.000 0.444 146 K N -0.321 120.047 120.400 -0.053 0.000 2.098 146 K HA -0.042 4.278 4.320 -0.001 0.000 0.203 146 K C 1.902 178.458 176.600 -0.074 0.000 1.051 146 K CA 0.917 57.159 56.287 -0.076 0.000 0.957 146 K CB 0.109 32.535 32.500 -0.123 0.000 0.738 146 K HN 0.142 nan 8.250 nan 0.000 0.447 147 E N 1.218 121.368 120.200 -0.084 0.000 2.110 147 E HA -0.201 4.148 4.350 -0.001 0.000 0.193 147 E C 1.717 178.306 176.600 -0.019 0.000 0.988 147 E CA 0.784 57.155 56.400 -0.048 0.000 0.804 147 E CB -0.338 29.356 29.700 -0.010 0.000 0.745 147 E HN 0.316 nan 8.360 nan 0.000 0.458 148 N N 1.276 119.966 118.700 -0.016 0.000 2.223 148 N HA -0.188 4.551 4.740 -0.001 0.000 0.185 148 N C 1.412 176.911 175.510 -0.018 0.000 1.016 148 N CA 1.024 54.064 53.050 -0.017 0.000 0.863 148 N CB 0.175 38.651 38.487 -0.019 0.000 0.983 148 N HN 0.292 nan 8.380 nan 0.000 0.429 149 E N 0.204 120.393 120.200 -0.019 0.000 2.076 149 E HA -0.074 4.275 4.350 -0.001 0.000 0.190 149 E C 2.171 178.772 176.600 0.000 0.000 0.979 149 E CA 0.279 56.672 56.400 -0.012 0.000 0.807 149 E CB -0.021 29.668 29.700 -0.018 0.000 0.761 149 E HN 0.279 nan 8.360 nan 0.000 0.454 150 R N 1.080 121.576 120.500 -0.006 0.000 2.080 150 R HA -0.149 4.190 4.340 -0.001 0.000 0.236 150 R C 2.404 178.723 176.300 0.031 0.000 1.137 150 R CA 1.207 57.311 56.100 0.006 0.000 0.943 150 R CB -0.328 29.967 30.300 -0.009 0.000 0.846 150 R HN 0.161 nan 8.270 nan 0.000 0.431 151 L N 0.775 122.016 121.223 0.030 0.000 2.042 151 L HA -0.240 4.099 4.340 -0.001 0.000 0.210 151 L C 2.601 179.524 176.870 0.088 0.000 1.076 151 L CA 0.859 55.733 54.840 0.056 0.000 0.749 151 L CB -0.561 41.517 42.059 0.032 0.000 0.893 151 L HN 0.280 nan 8.230 nan 0.000 0.432 152 L N -0.074 121.176 121.223 0.046 0.000 2.012 152 L HA -0.216 4.123 4.340 -0.001 0.000 0.210 152 L C 2.806 179.757 176.870 0.135 0.000 1.073 152 L CA 1.755 56.627 54.840 0.052 0.000 0.748 152 L CB -0.461 41.601 42.059 0.005 0.000 0.891 152 L HN 0.088 nan 8.230 nan 0.000 0.431 153 R N -0.599 119.958 120.500 0.095 0.000 2.070 153 R HA -0.161 4.178 4.340 -0.001 0.000 0.233 153 R C 1.969 178.339 176.300 0.116 0.000 1.137 153 R CA 1.679 57.836 56.100 0.095 0.000 0.945 153 R CB -0.666 29.667 30.300 0.054 0.000 0.845 153 R HN 0.378 nan 8.270 nan 0.000 0.430 154 D N -0.417 120.045 120.400 0.103 0.000 2.172 154 D HA -0.224 4.415 4.640 -0.001 0.000 0.196 154 D C 1.356 177.731 176.300 0.125 0.000 0.999 154 D CA 1.034 55.089 54.000 0.092 0.000 0.856 154 D CB -0.257 40.592 40.800 0.081 0.000 0.934 154 D HN 0.303 nan 8.370 nan 0.000 0.453 155 W N 1.613 122.909 121.300 -0.006 0.000 2.354 155 W HA -0.132 4.527 4.660 -0.001 0.000 0.315 155 W C 2.054 178.571 176.519 -0.003 0.000 1.206 155 W CA 1.233 58.572 57.345 -0.010 0.000 1.290 155 W CB -0.340 29.111 29.460 -0.015 0.000 1.152 155 W HN -0.125 nan 8.180 nan 0.000 0.489 156 N N 0.705 119.593 118.700 0.313 0.000 2.094 156 N HA -0.250 4.489 4.740 -0.001 0.000 0.191 156 N C 1.325 176.815 175.510 -0.034 0.000 1.023 156 N CA 1.904 55.040 53.050 0.142 0.000 0.857 156 N CB -1.081 37.523 38.487 0.194 0.000 1.013 156 N HN 0.313 nan 8.380 nan 0.000 0.426 157 D N 1.218 121.614 120.400 -0.006 0.000 2.137 157 D HA -0.124 4.515 4.640 -0.001 0.000 0.193 157 D C 2.014 178.266 176.300 -0.081 0.000 0.993 157 D CA 1.139 55.122 54.000 -0.027 0.000 0.846 157 D CB -0.318 40.480 40.800 -0.005 0.000 0.990 157 D HN -0.058 nan 8.370 nan 0.000 0.448 158 V N 0.748 120.592 119.914 -0.118 0.000 2.317 158 V HA -0.295 3.824 4.120 -0.001 0.000 0.251 158 V C 2.717 178.689 176.094 -0.203 0.000 1.065 158 V CA 2.325 64.536 62.300 -0.148 0.000 1.049 158 V CB -0.841 30.874 31.823 -0.180 0.000 0.651 158 V HN 0.307 nan 8.190 nan 0.000 0.450 159 Q N 0.816 120.369 119.800 -0.412 0.000 2.135 159 Q HA -0.135 4.205 4.340 -0.001 0.000 0.204 159 Q C 2.117 178.041 176.000 -0.126 0.000 0.981 159 Q CA 2.293 57.831 55.803 -0.441 0.000 0.856 159 Q CB -0.922 27.316 28.738 -0.833 0.000 0.902 159 Q HN 0.585 nan 8.270 nan 0.000 0.425 160 G N 0.081 108.820 108.800 -0.101 0.000 2.404 160 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.215 160 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.215 160 G C 1.387 176.281 174.900 -0.010 0.000 1.174 160 G CA 0.606 45.687 45.100 -0.032 0.000 0.780 160 G HN 0.315 nan 8.290 nan 0.000 0.537 161 R N -0.699 119.793 120.500 -0.013 0.000 2.096 161 R HA -0.115 4.224 4.340 -0.001 0.000 0.240 161 R C 2.288 178.604 176.300 0.025 0.000 1.139 161 R CA 1.448 57.548 56.100 -0.000 0.000 0.952 161 R CB -0.704 29.596 30.300 -0.000 0.000 0.854 161 R HN 0.419 nan 8.270 nan 0.000 0.436 162 F N 2.519 122.403 119.950 -0.109 0.000 2.046 162 F HA -0.239 4.288 4.527 -0.001 0.000 0.297 162 F C 2.368 178.123 175.800 -0.075 0.000 1.123 162 F CA 1.682 59.623 58.000 -0.098 0.000 1.199 162 F CB -0.219 38.700 39.000 -0.136 0.000 0.972 162 F HN -0.077 nan 8.300 nan 0.000 0.474 163 E N 0.817 121.019 120.200 0.003 0.000 2.065 163 E HA -0.276 4.074 4.350 -0.001 0.000 0.201 163 E C 2.173 178.689 176.600 -0.140 0.000 1.016 163 E CA 1.968 58.316 56.400 -0.085 0.000 0.818 163 E CB -0.595 29.108 29.700 0.005 0.000 0.749 163 E HN 0.529 nan 8.360 nan 0.000 0.453 164 K N 0.360 120.707 120.400 -0.088 0.000 2.097 164 K HA -0.074 4.245 4.320 -0.001 0.000 0.206 164 K C 2.196 178.730 176.600 -0.110 0.000 1.049 164 K CA 1.160 57.400 56.287 -0.079 0.000 0.933 164 K CB -0.141 32.331 32.500 -0.047 0.000 0.717 164 K HN 0.073 nan 8.250 nan 0.000 0.442 165 A N 1.003 123.737 122.820 -0.143 0.000 1.898 165 A HA -0.090 4.229 4.320 -0.001 0.000 0.216 165 A C 2.364 179.821 177.584 -0.212 0.000 1.181 165 A CA 1.177 53.123 52.037 -0.152 0.000 0.620 165 A CB -0.540 18.379 19.000 -0.134 0.000 0.819 165 A HN 0.062 nan 8.150 nan 0.000 0.442 166 V N 1.019 120.717 119.914 -0.360 0.000 2.427 166 V HA -0.198 3.921 4.120 -0.001 0.000 0.248 166 V C 2.893 178.865 176.094 -0.203 0.000 1.051 166 V CA 2.231 64.321 62.300 -0.350 0.000 1.048 166 V CB -0.660 30.830 31.823 -0.555 0.000 0.666 166 V HN 0.809 nan 8.190 nan 0.000 0.456 167 S N 0.451 116.049 115.700 -0.170 0.000 2.481 167 S HA 0.040 4.509 4.470 -0.001 0.000 0.231 167 S C 1.858 176.411 174.600 -0.078 0.000 0.996 167 S CA 0.993 59.130 58.200 -0.104 0.000 0.942 167 S CB -0.076 63.075 63.200 -0.082 0.000 0.768 167 S HN 0.525 nan 8.310 nan 0.000 0.520 168 A N 1.918 124.687 122.820 -0.084 0.000 1.984 168 A HA 0.244 4.563 4.320 -0.001 0.000 0.214 168 A C 2.097 179.649 177.584 -0.053 0.000 1.173 168 A CA 0.879 52.881 52.037 -0.059 0.000 0.673 168 A CB -0.442 18.525 19.000 -0.055 0.000 0.830 168 A HN 0.527 nan 8.150 nan 0.000 0.453 169 K N 0.102 120.459 120.400 -0.070 0.000 2.439 169 K HA -0.037 4.283 4.320 -0.001 0.000 0.197 169 K C 1.047 177.618 176.600 -0.048 0.000 1.041 169 K CA 1.137 57.389 56.287 -0.058 0.000 0.970 169 K CB -0.043 32.414 32.500 -0.072 0.000 0.773 169 K HN 0.555 nan 8.250 nan 0.000 0.479 170 E N -0.926 119.242 120.200 -0.053 0.000 2.472 170 E HA 0.057 4.406 4.350 -0.001 0.000 0.196 170 E C 0.860 177.443 176.600 -0.029 0.000 1.033 170 E CA 0.138 56.513 56.400 -0.042 0.000 0.886 170 E CB 0.721 30.392 29.700 -0.049 0.000 0.944 170 E HN 0.340 nan 8.360 nan 0.000 0.492 171 A N 0.200 123.005 122.820 -0.025 0.000 2.382 171 A HA 0.109 4.428 4.320 -0.001 0.000 0.228 171 A C 1.660 179.243 177.584 -0.001 0.000 1.217 171 A CA -0.132 51.898 52.037 -0.012 0.000 0.923 171 A CB 0.157 19.148 19.000 -0.014 0.000 0.979 171 A HN 0.108 nan 8.150 nan 0.000 0.515 172 L N 0.646 121.866 121.223 -0.005 0.000 1.948 172 L HA -0.143 4.196 4.340 -0.001 0.000 0.212 172 L C 2.257 179.142 176.870 0.026 0.000 1.074 172 L CA 2.431 57.275 54.840 0.006 0.000 0.753 172 L CB -0.730 41.326 42.059 -0.004 0.000 0.888 172 L HN 0.514 nan 8.230 nan 0.000 0.432 173 E N -1.421 118.791 120.200 0.020 0.000 2.086 173 E HA -0.342 4.007 4.350 -0.001 0.000 0.205 173 E C 2.079 178.723 176.600 0.074 0.000 1.027 173 E CA 2.047 58.469 56.400 0.038 0.000 0.830 173 E CB -0.495 29.205 29.700 0.001 0.000 0.751 173 E HN 0.595 nan 8.360 nan 0.000 0.456 174 T N 0.465 115.046 114.554 0.045 0.000 2.777 174 T HA -0.149 4.200 4.350 -0.001 0.000 0.266 174 T C 1.442 176.201 174.700 0.097 0.000 1.040 174 T CA 1.640 63.778 62.100 0.063 0.000 1.141 174 T CB -0.159 68.725 68.868 0.026 0.000 0.868 174 T HN 0.043 nan 8.240 nan 0.000 0.444 175 D N 0.645 121.087 120.400 0.069 0.000 2.194 175 D HA 0.066 4.705 4.640 -0.001 0.000 0.204 175 D C 2.161 178.510 176.300 0.081 0.000 0.964 175 D CA 0.664 54.703 54.000 0.064 0.000 0.846 175 D CB -0.163 40.658 40.800 0.036 0.000 0.962 175 D HN 0.412 nan 8.370 nan 0.000 0.490 176 L N -0.417 120.861 121.223 0.091 0.000 2.156 176 L HA -0.122 4.217 4.340 -0.001 0.000 0.208 176 L C 2.352 179.306 176.870 0.139 0.000 1.095 176 L CA 0.616 55.510 54.840 0.090 0.000 0.770 176 L CB -0.324 41.773 42.059 0.064 0.000 0.914 176 L HN 0.011 nan 8.230 nan 0.000 0.439 177 Y N 1.081 121.428 120.300 0.078 0.000 2.293 177 Y HA -0.192 4.357 4.550 -0.001 0.000 0.291 177 Y C 2.581 178.577 175.900 0.160 0.000 1.137 177 Y CA 1.403 59.590 58.100 0.144 0.000 1.202 177 Y CB 0.086 38.605 38.460 0.099 0.000 0.990 177 Y HN -0.000 nan 8.280 nan 0.000 0.537 178 K N -0.067 120.453 120.400 0.199 0.000 2.026 178 K HA -0.174 4.145 4.320 -0.001 0.000 0.208 178 K C 2.110 178.722 176.600 0.020 0.000 1.048 178 K CA 1.607 57.957 56.287 0.105 0.000 0.929 178 K CB -0.244 32.307 32.500 0.086 0.000 0.713 178 K HN 0.372 nan 8.250 nan 0.000 0.439 179 R N 0.215 120.736 120.500 0.035 0.000 2.083 179 R HA -0.151 4.188 4.340 -0.001 0.000 0.237 179 R C 2.344 178.639 176.300 -0.009 0.000 1.137 179 R CA 1.538 57.646 56.100 0.013 0.000 0.951 179 R CB -0.614 29.706 30.300 0.033 0.000 0.851 179 R HN 0.187 nan 8.270 nan 0.000 0.434 180 F N 2.067 121.923 119.950 -0.156 0.000 2.126 180 F HA -0.204 4.322 4.527 -0.000 0.000 0.299 180 F C 1.986 177.646 175.800 -0.232 0.000 1.096 180 F CA 1.258 59.126 58.000 -0.221 0.000 1.255 180 F CB -0.143 38.640 39.000 -0.363 0.000 0.997 180 F HN -0.136 nan 8.300 nan 0.000 0.479 181 I N 0.334 120.607 120.570 -0.495 0.000 2.286 181 I HA -0.268 3.901 4.170 -0.001 0.000 0.248 181 I C 2.511 178.428 176.117 -0.333 0.000 1.115 181 I CA 1.185 62.187 61.300 -0.497 0.000 1.392 181 I CB -1.416 36.459 38.000 -0.208 0.000 1.065 181 I HN 0.278 nan 8.210 nan 0.000 0.418 182 L N -0.240 120.860 121.223 -0.206 0.000 2.005 182 L HA -0.183 4.156 4.340 -0.001 0.000 0.207 182 L C 2.664 179.443 176.870 -0.152 0.000 1.072 182 L CA 0.968 55.727 54.840 -0.136 0.000 0.744 182 L CB -0.671 41.342 42.059 -0.076 0.000 0.895 182 L HN 0.003 nan 8.230 nan 0.000 0.433 183 V N -0.009 119.811 119.914 -0.157 0.000 2.287 183 V HA -0.309 3.810 4.120 -0.001 0.000 0.248 183 V C 2.414 178.397 176.094 -0.185 0.000 1.053 183 V CA 1.809 64.032 62.300 -0.127 0.000 1.027 183 V CB -0.509 31.271 31.823 -0.072 0.000 0.646 183 V HN 0.336 nan 8.190 nan 0.000 0.447 184 L N 0.918 121.929 121.223 -0.353 0.000 2.012 184 L HA -0.199 4.141 4.340 -0.001 0.000 0.210 184 L C 2.197 178.921 176.870 -0.242 0.000 1.073 184 L CA 2.095 56.700 54.840 -0.391 0.000 0.748 184 L CB -0.954 40.621 42.059 -0.807 0.000 0.891 184 L HN 0.305 nan 8.230 nan 0.000 0.431 185 N N -0.230 118.335 118.700 -0.223 0.000 2.205 185 N HA -0.175 4.564 4.740 -0.001 0.000 0.186 185 N C 1.754 177.206 175.510 -0.096 0.000 1.015 185 N CA 1.219 54.187 53.050 -0.137 0.000 0.862 185 N CB -0.234 38.184 38.487 -0.114 0.000 0.986 185 N HN 0.442 nan 8.380 nan 0.000 0.429 186 E N 0.924 121.066 120.200 -0.096 0.000 2.106 186 E HA -0.088 4.261 4.350 -0.001 0.000 0.192 186 E C 1.723 178.288 176.600 -0.059 0.000 0.984 186 E CA 0.746 57.106 56.400 -0.067 0.000 0.806 186 E CB -0.017 29.648 29.700 -0.060 0.000 0.750 186 E HN 0.305 nan 8.360 nan 0.000 0.458 187 K N 1.015 121.373 120.400 -0.069 0.000 2.057 187 K HA -0.091 4.228 4.320 -0.001 0.000 0.207 187 K C 2.058 178.629 176.600 -0.048 0.000 1.049 187 K CA 0.877 57.131 56.287 -0.055 0.000 0.931 187 K CB -0.255 32.212 32.500 -0.055 0.000 0.714 187 K HN 0.121 nan 8.250 nan 0.000 0.440 188 K N 0.317 120.685 120.400 -0.053 0.000 2.057 188 K HA -0.065 4.254 4.320 -0.001 0.000 0.207 188 K C 2.201 178.789 176.600 -0.020 0.000 1.049 188 K CA 1.547 57.814 56.287 -0.033 0.000 0.931 188 K CB -0.170 32.307 32.500 -0.039 0.000 0.714 188 K HN 0.109 nan 8.250 nan 0.000 0.440 189 T N 1.221 115.758 114.554 -0.028 0.000 2.746 189 T HA -0.139 4.210 4.350 -0.001 0.000 0.267 189 T C 1.798 176.487 174.700 -0.019 0.000 1.039 189 T CA 1.408 63.497 62.100 -0.019 0.000 1.142 189 T CB -0.077 68.777 68.868 -0.025 0.000 0.866 189 T HN 0.078 nan 8.240 nan 0.000 0.444 190 K N 1.226 121.608 120.400 -0.030 0.000 2.097 190 K HA 0.119 4.438 4.320 -0.001 0.000 0.205 190 K C 1.966 178.537 176.600 -0.049 0.000 1.050 190 K CA 1.056 57.322 56.287 -0.035 0.000 0.938 190 K CB -0.616 31.860 32.500 -0.039 0.000 0.718 190 K HN 0.359 nan 8.250 nan 0.000 0.442 191 I N 0.062 120.600 120.570 -0.053 0.000 2.315 191 I HA -0.224 3.946 4.170 -0.001 0.000 0.248 191 I C 2.339 178.424 176.117 -0.054 0.000 1.117 191 I CA 0.864 62.107 61.300 -0.095 0.000 1.404 191 I CB -0.170 37.794 38.000 -0.060 0.000 1.071 191 I HN 0.130 nan 8.210 nan 0.000 0.419 192 R N 1.647 122.165 120.500 0.030 0.000 2.062 192 R HA -0.154 4.186 4.340 -0.001 0.000 0.231 192 R C 2.502 178.840 176.300 0.063 0.000 1.136 192 R CA 2.356 58.510 56.100 0.090 0.000 0.948 192 R CB -0.990 29.342 30.300 0.054 0.000 0.845 192 R HN 0.432 nan 8.270 nan 0.000 0.430 193 S N 0.324 116.036 115.700 0.019 0.000 2.383 193 S HA -0.143 4.326 4.470 -0.001 0.000 0.229 193 S C 2.150 176.753 174.600 0.006 0.000 1.030 193 S CA 1.482 59.689 58.200 0.011 0.000 1.002 193 S CB -0.662 62.536 63.200 -0.004 0.000 0.829 193 S HN 0.370 nan 8.310 nan 0.000 0.467 194 L N 0.447 121.652 121.223 -0.029 0.000 2.056 194 L HA -0.090 4.250 4.340 -0.001 0.000 0.207 194 L C 2.836 179.694 176.870 -0.019 0.000 1.078 194 L CA 1.938 56.745 54.840 -0.054 0.000 0.749 194 L CB -0.851 41.137 42.059 -0.119 0.000 0.901 194 L HN 0.420 nan 8.230 nan 0.000 0.433 195 H N -0.629 118.438 119.070 -0.006 0.000 2.319 195 H HA -0.176 4.379 4.556 -0.002 0.000 0.299 195 H C 2.302 177.627 175.328 -0.005 0.000 1.092 195 H CA 1.443 57.489 56.048 -0.005 0.000 1.302 195 H CB 0.138 29.897 29.762 -0.005 0.000 1.373 195 H HN 0.267 nan 8.280 nan 0.000 0.497 196 N N 0.948 119.727 118.700 0.132 0.000 2.069 196 N HA -0.165 4.575 4.740 -0.001 0.000 0.191 196 N C 1.480 177.016 175.510 0.044 0.000 1.031 196 N CA 1.417 54.507 53.050 0.066 0.000 0.852 196 N CB 0.004 38.517 38.487 0.044 0.000 1.018 196 N HN 0.391 nan 8.380 nan 0.000 0.423 197 K N 0.387 120.807 120.400 0.034 0.000 2.211 197 K HA 0.003 4.322 4.320 -0.001 0.000 0.203 197 K C 2.042 178.656 176.600 0.023 0.000 1.050 197 K CA 0.490 56.789 56.287 0.020 0.000 0.945 197 K CB 0.016 32.520 32.500 0.007 0.000 0.732 197 K HN 0.197 nan 8.250 nan 0.000 0.451 198 L N 0.648 121.894 121.223 0.038 0.000 2.313 198 L HA -0.075 4.264 4.340 -0.001 0.000 0.214 198 L C 1.905 178.798 176.870 0.038 0.000 1.119 198 L CA 0.598 55.462 54.840 0.039 0.000 0.809 198 L CB -0.061 42.034 42.059 0.061 0.000 0.933 198 L HN 0.179 nan 8.230 nan 0.000 0.449 199 L N -1.113 120.134 121.223 0.040 0.000 2.341 199 L HA -0.068 4.271 4.340 -0.001 0.000 0.214 199 L C 1.938 178.818 176.870 0.017 0.000 1.115 199 L CA 0.537 55.392 54.840 0.026 0.000 0.820 199 L CB -0.411 41.662 42.059 0.022 0.000 0.944 199 L HN 0.333 nan 8.230 nan 0.000 0.452 200 N N 0.296 119.006 118.700 0.017 0.000 2.006 200 N HA -0.117 4.622 4.740 -0.001 0.000 0.196 200 N C 1.064 176.579 175.510 0.009 0.000 1.057 200 N CA 0.939 53.996 53.050 0.011 0.000 0.853 200 N CB -0.048 38.445 38.487 0.010 0.000 1.051 200 N HN 0.270 nan 8.380 nan 0.000 0.423 201 A N 0.000 122.826 122.820 0.010 0.000 2.254 201 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 201 A CA 0.000 52.042 52.037 0.008 0.000 0.836 201 A CB 0.000 19.004 19.000 0.007 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486