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 3l72_1_N DATA FIRST_RESID 3 DATA SEQUENCE TYAQTLQNIP ETNVTTLDNG LRVASEESSQ PTCTVGVWIG AGSRYENEKN DATA SEQUENCE NGAGYFVEHL AFKGTKKRPC AAFEKEVESM GAHFNGYTSR EQTAFYIKAL DATA SEQUENCE SKDMPKVVEL LADVVQNCAL EESQIEKERG VILQELKEMD NDMTNVTFDY DATA SEQUENCE LHATAFQGTA LARTVEGTTE NIKHLTRADL ASYIDTHFKA PRMVLAAAGG DATA SEQUENCE ISHKELVDAA RQHFSGVSFT YKEDAVPILP RCRFTGSEIR ARDDALPVAH DATA SEQUENCE VALAVEGPGW ADPDNVVLHV ANAIIGRYDR TFGGGKHLSS RLAALAVEHK DATA SEQUENCE LCHSFQTFNT SYSDTGLFGF HFVADPLSID DMMFCAQGEW MRLCTSTTES DATA SEQUENCE EVKRAKNHLR SAMVAQLDGT TPVCETIGSH LLNYGRRISL EEWDSRISAV DATA SEQUENCE DARMVRDVCS KYIYDKCPAL AAVGPIEQLL DYNRIRSGMY WI 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.777 174.700 0.128 0.000 1.109 3 T CA 0.000 62.151 62.100 0.085 0.000 1.349 3 T CB 0.000 68.906 68.868 0.063 0.000 0.612 4 Y N 4.717 125.024 120.300 0.012 0.000 1.938 4 Y HA -0.153 4.397 4.550 -0.000 0.000 0.253 4 Y C 2.756 178.665 175.900 0.015 0.000 1.163 4 Y CA 3.603 61.712 58.100 0.014 0.000 1.086 4 Y CB -1.090 37.381 38.460 0.017 0.000 0.928 4 Y HN 1.011 nan 8.280 nan 0.000 0.493 5 A N -0.316 122.514 122.820 0.017 0.000 1.984 5 A HA -0.415 3.905 4.320 -0.000 0.000 0.224 5 A C 2.053 179.560 177.584 -0.129 0.000 1.256 5 A CA 2.900 54.878 52.037 -0.098 0.000 0.679 5 A CB -0.984 18.022 19.000 0.010 0.000 0.829 5 A HN 0.795 nan 8.150 nan 0.000 0.483 6 Q N -2.002 117.756 119.800 -0.070 0.000 2.200 6 Q HA -0.037 4.303 4.340 -0.000 0.000 0.197 6 Q C 2.277 178.236 176.000 -0.070 0.000 0.953 6 Q CA 1.305 57.073 55.803 -0.058 0.000 0.851 6 Q CB -0.317 28.408 28.738 -0.021 0.000 0.938 6 Q HN 0.875 nan 8.270 nan 0.000 0.488 7 T N 0.289 114.812 114.554 -0.051 0.000 2.792 7 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 7 T C 1.746 176.400 174.700 -0.077 0.000 1.059 7 T CA 1.029 63.107 62.100 -0.037 0.000 1.136 7 T CB -0.381 68.496 68.868 0.014 0.000 0.846 7 T HN 0.148 nan 8.240 nan 0.000 0.489 8 L N 0.020 121.147 121.223 -0.160 0.000 2.217 8 L HA -0.037 4.303 4.340 -0.000 0.000 0.211 8 L C 3.022 179.827 176.870 -0.108 0.000 1.107 8 L CA 1.287 56.023 54.840 -0.173 0.000 0.783 8 L CB -0.446 41.435 42.059 -0.296 0.000 0.919 8 L HN 0.383 nan 8.230 nan 0.000 0.442 9 Q N -0.709 119.036 119.800 -0.090 0.000 2.226 9 Q HA -0.053 4.287 4.340 -0.000 0.000 0.199 9 Q C 1.515 177.485 176.000 -0.050 0.000 0.945 9 Q CA 0.626 56.390 55.803 -0.066 0.000 0.861 9 Q CB 0.086 28.789 28.738 -0.058 0.000 0.953 9 Q HN 0.302 nan 8.270 nan 0.000 0.490 10 N N 0.476 119.150 118.700 -0.043 0.000 2.635 10 N HA -0.002 4.738 4.740 -0.000 0.000 0.191 10 N C -0.479 175.013 175.510 -0.030 0.000 1.155 10 N CA 0.420 53.451 53.050 -0.031 0.000 0.927 10 N CB 0.059 38.533 38.487 -0.022 0.000 0.976 10 N HN 0.186 nan 8.380 nan 0.000 0.448 11 I N 2.469 123.017 120.570 -0.038 0.000 2.452 11 I HA 0.103 4.273 4.170 -0.000 0.000 0.287 11 I C -1.733 174.360 176.117 -0.040 0.000 1.079 11 I CA -1.808 59.471 61.300 -0.036 0.000 1.387 11 I CB 0.598 38.574 38.000 -0.040 0.000 1.404 11 I HN -0.052 nan 8.210 nan 0.000 0.522 12 P HA -0.045 nan 4.420 nan 0.000 0.262 12 P C -0.244 177.024 177.300 -0.053 0.000 1.182 12 P CA 0.164 63.240 63.100 -0.039 0.000 0.761 12 P CB 0.602 32.283 31.700 -0.031 0.000 0.795 13 E N 1.750 121.915 120.200 -0.059 0.000 2.408 13 E HA 0.087 4.437 4.350 -0.000 0.000 0.259 13 E C -0.344 176.202 176.600 -0.090 0.000 1.110 13 E CA -0.127 56.229 56.400 -0.074 0.000 0.929 13 E CB 0.442 30.099 29.700 -0.071 0.000 0.971 13 E HN 0.335 nan 8.360 nan 0.000 0.438 14 T N 4.150 118.642 114.554 -0.103 0.000 2.728 14 T HA 0.205 4.555 4.350 -0.000 0.000 0.296 14 T C -0.424 174.177 174.700 -0.166 0.000 0.940 14 T CA -0.736 61.291 62.100 -0.123 0.000 1.013 14 T CB 0.233 69.035 68.868 -0.110 0.000 0.912 14 T HN 0.348 nan 8.240 nan 0.000 0.484 15 N N 2.806 121.343 118.700 -0.272 0.000 2.497 15 N HA 0.333 5.073 4.740 -0.000 0.000 0.271 15 N C -0.734 174.525 175.510 -0.417 0.000 1.142 15 N CA -0.191 52.575 53.050 -0.472 0.000 0.965 15 N CB 1.487 39.374 38.487 -0.999 0.000 1.077 15 N HN 0.272 nan 8.380 nan 0.000 0.462 16 V N 1.047 120.834 119.914 -0.211 0.000 2.569 16 V HA 0.499 4.619 4.120 -0.000 0.000 0.301 16 V C -0.187 175.945 176.094 0.065 0.000 1.044 16 V CA -0.853 61.428 62.300 -0.032 0.000 0.874 16 V CB 1.670 33.480 31.823 -0.022 0.000 1.002 16 V HN 0.833 nan 8.190 nan 0.000 0.424 17 T N -0.079 114.572 114.554 0.162 0.000 2.991 17 T HA 0.575 4.925 4.350 -0.000 0.000 0.303 17 T C -0.367 174.388 174.700 0.092 0.000 1.015 17 T CA -0.616 61.566 62.100 0.137 0.000 1.007 17 T CB 1.625 70.609 68.868 0.193 0.000 1.034 17 T HN 0.516 nan 8.240 nan 0.000 0.446 18 T N 3.952 118.540 114.554 0.056 0.000 2.909 18 T HA 0.555 4.905 4.350 -0.000 0.000 0.289 18 T C 0.284 175.001 174.700 0.028 0.000 1.005 18 T CA -0.842 61.280 62.100 0.037 0.000 1.084 18 T CB 0.589 69.473 68.868 0.026 0.000 0.975 18 T HN 0.566 nan 8.240 nan 0.000 0.509 19 L N 2.210 123.444 121.223 0.019 0.000 2.325 19 L HA 0.299 4.639 4.340 -0.000 0.000 0.279 19 L C 0.890 177.764 176.870 0.006 0.000 1.054 19 L CA -0.903 53.947 54.840 0.016 0.000 0.804 19 L CB 0.797 42.871 42.059 0.024 0.000 1.200 19 L HN 0.650 nan 8.230 nan 0.000 0.436 20 D N 1.303 121.704 120.400 0.001 0.000 2.417 20 D HA -0.147 4.493 4.640 -0.000 0.000 0.225 20 D C 1.087 177.375 176.300 -0.020 0.000 0.983 20 D CA 0.796 54.790 54.000 -0.010 0.000 0.949 20 D CB -0.125 40.665 40.800 -0.018 0.000 0.879 20 D HN 0.589 nan 8.370 nan 0.000 0.520 21 N N -0.835 117.857 118.700 -0.014 0.000 2.205 21 N HA 0.055 4.795 4.740 -0.000 0.000 0.201 21 N C 1.388 176.889 175.510 -0.015 0.000 1.128 21 N CA 0.728 53.765 53.050 -0.020 0.000 0.867 21 N CB 1.094 39.575 38.487 -0.010 0.000 0.996 21 N HN 0.195 nan 8.380 nan 0.000 0.503 22 G N 0.993 109.787 108.800 -0.011 0.000 2.307 22 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.210 22 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.210 22 G C -0.175 174.714 174.900 -0.018 0.000 1.005 22 G CA 0.071 45.166 45.100 -0.009 0.000 0.634 22 G HN 0.386 nan 8.290 nan 0.000 0.496 23 L N 1.410 122.610 121.223 -0.038 0.000 2.439 23 L HA 0.730 5.070 4.340 -0.000 0.000 0.269 23 L C 0.510 177.359 176.870 -0.036 0.000 1.179 23 L CA -0.505 54.292 54.840 -0.072 0.000 0.828 23 L CB 0.506 42.471 42.059 -0.156 0.000 1.106 23 L HN 0.288 nan 8.230 nan 0.000 0.467 24 R N 2.944 123.426 120.500 -0.030 0.000 2.562 24 R HA 0.639 4.979 4.340 -0.000 0.000 0.298 24 R C -1.391 174.928 176.300 0.031 0.000 0.961 24 R CA -0.704 55.404 56.100 0.012 0.000 0.881 24 R CB 2.206 32.519 30.300 0.022 0.000 1.159 24 R HN 0.427 nan 8.270 nan 0.000 0.450 25 V N 1.943 121.903 119.914 0.076 0.000 2.495 25 V HA 0.846 4.966 4.120 -0.000 0.000 0.298 25 V C -0.518 175.693 176.094 0.195 0.000 1.031 25 V CA -0.589 61.787 62.300 0.127 0.000 0.871 25 V CB 1.668 33.562 31.823 0.118 0.000 0.988 25 V HN 0.945 nan 8.190 nan 0.000 0.432 26 A N 3.653 126.577 122.820 0.174 0.000 2.572 26 A HA 1.015 5.335 4.320 -0.000 0.000 0.295 26 A C -0.554 177.091 177.584 0.103 0.000 1.072 26 A CA -0.148 51.955 52.037 0.111 0.000 0.691 26 A CB 2.255 21.273 19.000 0.031 0.000 1.291 26 A HN 1.466 nan 8.150 nan 0.000 0.404 27 S N 0.122 115.835 115.700 0.021 0.000 2.558 27 S HA 0.565 5.035 4.470 -0.000 0.000 0.277 27 S C -1.277 173.301 174.600 -0.036 0.000 1.143 27 S CA -0.514 57.705 58.200 0.031 0.000 0.865 27 S CB 1.400 64.681 63.200 0.136 0.000 1.102 27 S HN 1.099 nan 8.310 nan 0.000 0.454 28 E N 1.087 121.271 120.200 -0.026 0.000 2.102 28 E HA 0.329 4.679 4.350 -0.000 0.000 0.263 28 E C -0.636 175.955 176.600 -0.014 0.000 0.894 28 E CA -0.342 56.034 56.400 -0.040 0.000 0.746 28 E CB 0.981 30.648 29.700 -0.055 0.000 1.129 28 E HN 0.678 nan 8.360 nan 0.000 0.416 29 E N 3.388 123.582 120.200 -0.009 0.000 2.259 29 E HA 0.174 4.524 4.350 -0.000 0.000 0.281 29 E C -0.836 175.762 176.600 -0.002 0.000 1.037 29 E CA -0.211 56.192 56.400 0.006 0.000 0.854 29 E CB 0.851 30.561 29.700 0.016 0.000 1.051 29 E HN 0.537 nan 8.360 nan 0.000 0.409 30 S N 2.182 117.883 115.700 0.002 0.000 2.709 30 S HA 0.245 4.715 4.470 -0.000 0.000 0.302 30 S C 0.687 175.288 174.600 0.002 0.000 1.127 30 S CA -0.282 57.917 58.200 -0.001 0.000 0.905 30 S CB 1.368 64.566 63.200 -0.003 0.000 1.151 30 S HN 0.432 nan 8.310 nan 0.000 0.510 31 S N -0.085 115.615 115.700 0.000 0.000 2.453 31 S HA 0.025 4.495 4.470 -0.000 0.000 0.231 31 S C 0.692 175.293 174.600 0.001 0.000 1.005 31 S CA 0.337 58.538 58.200 0.001 0.000 0.949 31 S CB -0.722 62.479 63.200 0.001 0.000 0.774 31 S HN 0.679 nan 8.310 nan 0.000 0.510 32 Q N 1.987 121.788 119.800 0.001 0.000 2.308 32 Q HA -0.004 4.336 4.340 -0.000 0.000 0.313 32 Q C -1.446 174.554 176.000 -0.001 0.000 1.075 32 Q CA -0.482 55.321 55.803 0.000 0.000 0.995 32 Q CB 0.739 29.478 28.738 0.001 0.000 1.107 32 Q HN 0.418 nan 8.270 nan 0.000 0.380 33 P HA -0.098 nan 4.420 nan 0.000 0.220 33 P C 0.704 177.998 177.300 -0.011 0.000 1.152 33 P CA 0.984 64.080 63.100 -0.007 0.000 0.812 33 P CB 0.338 32.033 31.700 -0.008 0.000 0.792 34 T N -0.893 113.654 114.554 -0.012 0.000 2.897 34 T HA 0.544 4.894 4.350 -0.000 0.000 0.278 34 T C -0.034 174.661 174.700 -0.009 0.000 0.981 34 T CA -0.269 61.820 62.100 -0.019 0.000 0.973 34 T CB 0.751 69.603 68.868 -0.026 0.000 1.092 34 T HN 0.413 nan 8.240 nan 0.000 0.543 35 C N -0.153 119.142 119.300 -0.008 0.000 3.253 35 C HA 0.835 5.295 4.460 -0.000 0.000 0.361 35 C C -1.001 174.004 174.990 0.026 0.000 1.498 35 C CA -0.703 58.321 59.018 0.011 0.000 1.163 35 C CB 0.872 28.621 27.740 0.015 0.000 1.687 35 C HN 0.916 nan 8.230 nan 0.000 0.430 36 T N 0.866 115.452 114.554 0.054 0.000 2.993 36 T HA 0.756 5.106 4.350 -0.000 0.000 0.312 36 T C -0.869 173.911 174.700 0.133 0.000 1.115 36 T CA -0.115 62.044 62.100 0.099 0.000 1.027 36 T CB 1.506 70.444 68.868 0.116 0.000 1.116 36 T HN 2.206 nan 8.240 nan 0.000 0.464 37 V N -0.510 119.495 119.914 0.151 0.000 2.932 37 V HA 1.095 5.215 4.120 -0.000 0.000 0.307 37 V C -0.362 175.826 176.094 0.157 0.000 1.147 37 V CA -0.439 61.966 62.300 0.175 0.000 0.951 37 V CB 1.573 33.461 31.823 0.108 0.000 1.031 37 V HN 1.302 nan 8.190 nan 0.000 0.426 38 G N 0.559 109.465 108.800 0.178 0.000 2.550 38 G HA2 0.618 4.578 3.960 -0.000 0.000 0.293 38 G HA3 0.618 4.578 3.960 -0.000 0.000 0.293 38 G C -1.803 173.077 174.900 -0.034 0.000 1.402 38 G CA -0.122 44.974 45.100 -0.006 0.000 0.784 38 G HN 1.710 nan 8.290 nan 0.000 0.482 39 V N 0.908 120.740 119.914 -0.137 0.000 2.398 39 V HA 0.668 4.788 4.120 -0.000 0.000 0.286 39 V C -0.975 174.960 176.094 -0.264 0.000 1.026 39 V CA -0.947 61.304 62.300 -0.081 0.000 0.868 39 V CB 1.084 32.872 31.823 -0.059 0.000 0.982 39 V HN 0.621 nan 8.190 nan 0.000 0.443 40 W N 7.973 129.265 121.300 -0.013 0.000 2.295 40 W HA 0.474 5.134 4.660 -0.000 0.000 0.333 40 W C -0.254 176.223 176.519 -0.070 0.000 0.990 40 W CA -0.602 56.714 57.345 -0.048 0.000 1.453 40 W CB 1.305 30.753 29.460 -0.019 0.000 1.263 40 W HN 0.483 nan 8.180 nan 0.000 0.380 41 I N 2.284 122.839 120.570 -0.026 0.000 2.474 41 I HA 0.183 4.353 4.170 -0.000 0.000 0.287 41 I C 1.392 177.520 176.117 0.018 0.000 1.048 41 I CA -0.080 61.203 61.300 -0.029 0.000 1.383 41 I CB 0.854 38.786 38.000 -0.113 0.000 1.412 41 I HN 0.390 nan 8.210 nan 0.000 0.531 42 G N 5.387 114.186 108.800 -0.003 0.000 3.458 42 G HA2 0.526 4.486 3.960 -0.000 0.000 0.256 42 G HA3 0.526 4.486 3.960 -0.000 0.000 0.256 42 G C -0.050 174.679 174.900 -0.283 0.000 0.938 42 G CA -0.095 44.991 45.100 -0.023 0.000 1.890 42 G HN 0.733 nan 8.290 nan 0.000 0.639 43 A N -0.055 122.630 122.820 -0.224 0.000 2.475 43 A HA 1.006 5.326 4.320 -0.000 0.000 0.301 43 A C 0.206 177.774 177.584 -0.028 0.000 1.059 43 A CA -0.048 51.700 52.037 -0.480 0.000 0.710 43 A CB 1.935 20.808 19.000 -0.211 0.000 1.288 43 A HN 1.180 nan 8.150 nan 0.000 0.408 44 G N -0.692 108.197 108.800 0.148 0.000 2.772 44 G HA2 0.506 4.466 3.960 -0.000 0.000 0.284 44 G HA3 0.506 4.466 3.960 -0.000 0.000 0.284 44 G C 0.757 175.801 174.900 0.240 0.000 1.217 44 G CA 0.589 45.844 45.100 0.259 0.000 0.831 44 G HN 1.461 nan 8.290 nan 0.000 0.523 45 S N -0.738 115.039 115.700 0.128 0.000 2.478 45 S HA 0.003 4.473 4.470 -0.000 0.000 0.222 45 S C 1.985 176.603 174.600 0.030 0.000 1.008 45 S CA 1.013 59.250 58.200 0.061 0.000 0.928 45 S CB 0.013 63.205 63.200 -0.014 0.000 0.781 45 S HN 0.540 nan 8.310 nan 0.000 0.518 46 R N 0.234 120.723 120.500 -0.019 0.000 2.096 46 R HA -0.068 4.272 4.340 -0.000 0.000 0.235 46 R C 1.407 177.606 176.300 -0.169 0.000 1.127 46 R CA 1.414 57.412 56.100 -0.171 0.000 0.968 46 R CB -0.369 29.718 30.300 -0.355 0.000 0.861 46 R HN 0.529 nan 8.270 nan 0.000 0.440 47 Y N 0.948 121.211 120.300 -0.062 0.000 2.516 47 Y HA 0.039 4.589 4.550 -0.000 0.000 0.291 47 Y C 0.388 176.293 175.900 0.008 0.000 1.131 47 Y CA 0.392 58.456 58.100 -0.059 0.000 1.281 47 Y CB 0.018 38.335 38.460 -0.238 0.000 1.013 47 Y HN 0.091 nan 8.280 nan 0.000 0.554 48 E N 1.564 121.867 120.200 0.171 0.000 2.373 48 E HA 0.035 4.385 4.350 -0.000 0.000 0.263 48 E C 0.137 176.804 176.600 0.113 0.000 1.073 48 E CA -0.416 56.090 56.400 0.177 0.000 0.894 48 E CB 0.464 30.249 29.700 0.143 0.000 1.008 48 E HN 0.288 nan 8.360 nan 0.000 0.420 49 N N 1.365 120.135 118.700 0.116 0.000 2.491 49 N HA -0.039 4.701 4.740 -0.000 0.000 0.279 49 N C 0.605 176.154 175.510 0.064 0.000 1.236 49 N CA -0.380 52.716 53.050 0.078 0.000 0.982 49 N CB 1.147 39.679 38.487 0.076 0.000 1.194 49 N HN 0.573 nan 8.380 nan 0.000 0.582 50 E N 0.182 120.412 120.200 0.050 0.000 2.347 50 E HA -0.101 4.249 4.350 -0.000 0.000 0.196 50 E C 0.597 177.227 176.600 0.049 0.000 1.008 50 E CA 0.974 57.401 56.400 0.045 0.000 0.852 50 E CB 0.134 29.856 29.700 0.036 0.000 0.783 50 E HN 0.565 nan 8.360 nan 0.000 0.505 51 K N 0.390 120.821 120.400 0.053 0.000 2.352 51 K HA 0.009 4.329 4.320 -0.000 0.000 0.194 51 K C 1.149 177.787 176.600 0.064 0.000 1.038 51 K CA 0.640 56.959 56.287 0.054 0.000 1.023 51 K CB 0.217 32.743 32.500 0.043 0.000 0.840 51 K HN 0.050 nan 8.250 nan 0.000 0.519 52 N N 0.352 119.096 118.700 0.074 0.000 2.282 52 N HA -0.056 4.684 4.740 -0.000 0.000 0.240 52 N C -0.835 174.720 175.510 0.076 0.000 1.182 52 N CA -0.249 52.850 53.050 0.082 0.000 0.874 52 N CB -0.452 38.104 38.487 0.116 0.000 1.126 52 N HN 0.027 nan 8.380 nan 0.000 0.516 53 N N 0.414 119.153 118.700 0.065 0.000 2.434 53 N HA 0.224 4.964 4.740 -0.000 0.000 0.268 53 N C 0.662 176.192 175.510 0.035 0.000 1.256 53 N CA 1.138 54.215 53.050 0.046 0.000 0.914 53 N CB 0.036 38.545 38.487 0.036 0.000 1.088 53 N HN 0.499 nan 8.380 nan 0.000 0.478 54 G N 2.033 110.840 108.800 0.011 0.000 2.218 54 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.216 54 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.216 54 G C 0.864 175.774 174.900 0.017 0.000 0.994 54 G CA 0.346 45.460 45.100 0.024 0.000 0.637 54 G HN 0.795 nan 8.290 nan 0.000 0.505 55 A N 0.844 123.608 122.820 -0.094 0.000 1.859 55 A HA 0.233 4.553 4.320 -0.000 0.000 0.217 55 A C 2.910 180.153 177.584 -0.567 0.000 1.198 55 A CA 2.718 54.590 52.037 -0.275 0.000 0.629 55 A CB -1.323 17.478 19.000 -0.331 0.000 0.830 55 A HN 1.740 nan 8.150 nan 0.000 0.446 56 G N -2.676 105.513 108.800 -1.018 0.000 2.549 56 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.222 56 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.222 56 G C 1.404 176.234 174.900 -0.118 0.000 1.100 56 G CA 1.492 46.130 45.100 -0.771 0.000 0.739 56 G HN 0.607 nan 8.290 nan 0.000 0.577 57 Y N -0.833 119.343 120.300 -0.207 0.000 2.396 57 Y HA 0.342 4.892 4.550 -0.000 0.000 0.292 57 Y C 2.144 177.929 175.900 -0.191 0.000 1.128 57 Y CA -0.197 57.800 58.100 -0.172 0.000 1.194 57 Y CB -0.194 38.146 38.460 -0.201 0.000 1.124 57 Y HN 0.161 nan 8.280 nan 0.000 0.543 58 F N -0.912 118.902 119.950 -0.226 0.000 2.216 58 F HA -0.203 4.324 4.527 -0.000 0.000 0.300 58 F C 1.988 177.690 175.800 -0.165 0.000 1.085 58 F CA 0.975 58.840 58.000 -0.226 0.000 1.326 58 F CB 0.082 39.004 39.000 -0.130 0.000 1.027 58 F HN -0.112 nan 8.300 nan 0.000 0.497 59 V N -0.060 119.902 119.914 0.080 0.000 2.323 59 V HA -0.268 3.852 4.120 -0.000 0.000 0.244 59 V C 2.249 178.398 176.094 0.093 0.000 1.041 59 V CA 2.049 64.386 62.300 0.061 0.000 1.025 59 V CB -0.522 31.318 31.823 0.028 0.000 0.656 59 V HN 0.311 nan 8.190 nan 0.000 0.451 60 E N -0.586 119.669 120.200 0.092 0.000 2.187 60 E HA -0.299 4.051 4.350 -0.000 0.000 0.199 60 E C 2.030 178.644 176.600 0.023 0.000 1.004 60 E CA 1.773 58.240 56.400 0.112 0.000 0.813 60 E CB -0.159 29.524 29.700 -0.029 0.000 0.736 60 E HN 0.757 nan 8.360 nan 0.000 0.468 61 H N -1.012 117.948 119.070 -0.184 0.000 2.470 61 H HA 0.040 4.596 4.556 -0.000 0.000 0.289 61 H C 1.819 177.090 175.328 -0.095 0.000 1.033 61 H CA 0.489 56.434 56.048 -0.171 0.000 1.331 61 H CB 0.397 30.022 29.762 -0.229 0.000 1.414 61 H HN 0.161 nan 8.280 nan 0.000 0.545 62 L N -0.150 121.102 121.223 0.049 0.000 2.585 62 L HA 0.183 4.523 4.340 -0.000 0.000 0.226 62 L C 2.413 179.200 176.870 -0.138 0.000 1.113 62 L CA -0.004 54.835 54.840 -0.001 0.000 0.876 62 L CB 0.211 42.298 42.059 0.046 0.000 1.072 62 L HN 0.188 nan 8.230 nan 0.000 0.468 63 A N 0.060 122.677 122.820 -0.338 0.000 2.125 63 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 63 A C 1.654 178.874 177.584 -0.606 0.000 1.156 63 A CA 1.426 53.072 52.037 -0.650 0.000 0.671 63 A CB -0.502 17.831 19.000 -1.112 0.000 0.794 63 A HN 0.482 nan 8.150 nan 0.000 0.459 64 F N -1.509 118.428 119.950 -0.020 0.000 2.706 64 F HA 0.203 4.730 4.527 -0.000 0.000 0.313 64 F C 1.053 176.980 175.800 0.213 0.000 1.096 64 F CA -0.381 57.709 58.000 0.151 0.000 1.219 64 F CB 0.727 39.654 39.000 -0.123 0.000 1.051 64 F HN -0.113 nan 8.300 nan 0.000 0.568 65 K N 1.504 122.036 120.400 0.220 0.000 2.596 65 K HA 0.396 4.716 4.320 -0.000 0.000 0.211 65 K C 0.602 177.300 176.600 0.164 0.000 1.046 65 K CA 0.287 56.673 56.287 0.165 0.000 1.202 65 K CB -0.106 32.441 32.500 0.078 0.000 0.925 65 K HN 0.324 nan 8.250 nan 0.000 0.486 66 G N 0.933 109.882 108.800 0.248 0.000 2.617 66 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.686 66 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.686 66 G C -0.243 174.562 174.900 -0.158 0.000 1.214 66 G CA -0.420 44.721 45.100 0.069 0.000 0.796 66 G HN 0.208 nan 8.290 nan 0.000 0.654 67 T N -1.767 112.637 114.554 -0.251 0.000 2.841 67 T HA 0.720 5.070 4.350 -0.000 0.000 0.276 67 T C 1.326 175.954 174.700 -0.119 0.000 1.003 67 T CA 0.179 62.142 62.100 -0.229 0.000 0.995 67 T CB 1.915 70.592 68.868 -0.318 0.000 1.260 67 T HN 0.621 nan 8.240 nan 0.000 0.581 68 K N -0.224 120.119 120.400 -0.095 0.000 2.137 68 K HA 0.129 4.449 4.320 -0.000 0.000 0.202 68 K C 2.192 178.764 176.600 -0.046 0.000 1.052 68 K CA 0.498 56.752 56.287 -0.056 0.000 0.961 68 K CB -0.056 32.417 32.500 -0.046 0.000 0.741 68 K HN 0.503 nan 8.250 nan 0.000 0.452 69 K N 1.534 121.900 120.400 -0.058 0.000 2.504 69 K HA -0.081 4.239 4.320 -0.000 0.000 0.195 69 K C -0.339 176.245 176.600 -0.027 0.000 1.036 69 K CA 0.509 56.773 56.287 -0.039 0.000 0.984 69 K CB 0.252 32.727 32.500 -0.041 0.000 0.788 69 K HN 0.097 nan 8.250 nan 0.000 0.488 70 R N -0.252 120.226 120.500 -0.036 0.000 3.072 70 R HA 0.209 4.549 4.340 -0.000 0.000 0.293 70 R C -3.201 173.113 176.300 0.023 0.000 1.210 70 R CA -1.330 54.774 56.100 0.007 0.000 1.121 70 R CB 0.723 31.048 30.300 0.041 0.000 1.286 70 R HN -0.182 nan 8.270 nan 0.000 0.393 71 P HA -0.082 nan 4.420 nan 0.000 0.273 71 P C 0.797 178.172 177.300 0.125 0.000 1.258 71 P CA -0.359 62.775 63.100 0.056 0.000 0.802 71 P CB 0.684 32.408 31.700 0.040 0.000 1.040 72 C N 0.987 120.359 119.300 0.120 0.000 2.336 72 C HA -0.261 4.199 4.460 -0.000 0.000 0.278 72 C C 3.021 178.088 174.990 0.129 0.000 1.172 72 C CA 3.005 62.114 59.018 0.152 0.000 1.779 72 C CB -1.951 25.843 27.740 0.091 0.000 1.986 72 C HN 0.691 nan 8.230 nan 0.000 0.430 73 A N 0.410 123.274 122.820 0.074 0.000 1.896 73 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 73 A C 2.477 180.095 177.584 0.056 0.000 1.206 73 A CA 3.656 55.720 52.037 0.046 0.000 0.647 73 A CB -1.510 17.509 19.000 0.032 0.000 0.828 73 A HN 1.160 nan 8.150 nan 0.000 0.455 74 A N -1.386 121.483 122.820 0.083 0.000 1.858 74 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 74 A C 2.076 179.750 177.584 0.149 0.000 1.190 74 A CA 1.872 53.965 52.037 0.093 0.000 0.617 74 A CB -0.844 18.210 19.000 0.090 0.000 0.827 74 A HN 0.795 nan 8.150 nan 0.000 0.443 75 F N 1.247 121.212 119.950 0.024 0.000 2.043 75 F HA -0.193 4.334 4.527 0.000 0.000 0.297 75 F C 2.219 178.046 175.800 0.045 0.000 1.121 75 F CA 2.157 60.181 58.000 0.041 0.000 1.199 75 F CB -0.829 38.203 39.000 0.054 0.000 0.968 75 F HN 0.422 nan 8.300 nan 0.000 0.478 76 E N 0.215 120.309 120.200 -0.176 0.000 2.023 76 E HA -0.294 4.056 4.350 -0.000 0.000 0.196 76 E C 2.302 178.801 176.600 -0.168 0.000 1.003 76 E CA 1.595 57.822 56.400 -0.289 0.000 0.809 76 E CB -0.437 29.173 29.700 -0.150 0.000 0.755 76 E HN 0.397 nan 8.360 nan 0.000 0.449 77 K N 1.208 121.567 120.400 -0.068 0.000 2.034 77 K HA -0.293 4.027 4.320 -0.000 0.000 0.214 77 K C 2.204 178.782 176.600 -0.035 0.000 1.051 77 K CA 1.999 58.263 56.287 -0.038 0.000 0.931 77 K CB -0.134 32.362 32.500 -0.006 0.000 0.715 77 K HN 0.065 nan 8.250 nan 0.000 0.446 78 E N -0.073 120.121 120.200 -0.010 0.000 2.130 78 E HA -0.187 4.163 4.350 -0.000 0.000 0.196 78 E C 1.764 178.350 176.600 -0.023 0.000 0.998 78 E CA 1.523 57.928 56.400 0.009 0.000 0.806 78 E CB 0.143 29.888 29.700 0.075 0.000 0.738 78 E HN 0.221 nan 8.360 nan 0.000 0.459 79 V N 0.988 120.851 119.914 -0.085 0.000 2.273 79 V HA -0.195 3.925 4.120 -0.000 0.000 0.242 79 V C 2.093 178.145 176.094 -0.069 0.000 1.035 79 V CA 1.983 64.223 62.300 -0.099 0.000 1.013 79 V CB -0.651 31.051 31.823 -0.203 0.000 0.652 79 V HN 0.264 nan 8.190 nan 0.000 0.452 80 E N 1.500 121.651 120.200 -0.080 0.000 2.035 80 E HA -0.264 4.086 4.350 -0.000 0.000 0.204 80 E C 2.240 178.826 176.600 -0.024 0.000 1.025 80 E CA 2.086 58.460 56.400 -0.044 0.000 0.835 80 E CB -0.483 29.185 29.700 -0.054 0.000 0.764 80 E HN 0.701 nan 8.360 nan 0.000 0.457 81 S N 1.104 116.788 115.700 -0.027 0.000 2.484 81 S HA -0.206 4.264 4.470 -0.000 0.000 0.250 81 S C 1.863 176.452 174.600 -0.018 0.000 0.995 81 S CA 1.607 59.796 58.200 -0.018 0.000 0.967 81 S CB -0.617 62.574 63.200 -0.015 0.000 0.752 81 S HN 0.402 nan 8.310 nan 0.000 0.517 82 M N -1.436 118.150 119.600 -0.024 0.000 2.405 82 M HA 0.563 5.043 4.480 -0.000 0.000 0.292 82 M C 1.165 177.442 176.300 -0.038 0.000 1.111 82 M CA 0.230 55.513 55.300 -0.029 0.000 0.979 82 M CB 0.035 32.616 32.600 -0.032 0.000 1.426 82 M HN 0.241 nan 8.290 nan 0.000 0.509 83 G N 1.673 110.457 108.800 -0.027 0.000 2.203 83 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.263 83 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.263 83 G C 0.153 174.999 174.900 -0.090 0.000 1.012 83 G CA 0.359 45.439 45.100 -0.033 0.000 0.749 83 G HN 0.964 nan 8.290 nan 0.000 0.512 84 A N -0.320 122.465 122.820 -0.060 0.000 2.304 84 A HA 0.738 5.058 4.320 -0.000 0.000 0.301 84 A C -0.003 177.615 177.584 0.056 0.000 1.132 84 A CA -0.416 51.569 52.037 -0.087 0.000 0.819 84 A CB 0.568 19.517 19.000 -0.084 0.000 1.094 84 A HN 0.584 nan 8.150 nan 0.000 0.492 85 H N 0.831 119.882 119.070 -0.031 0.000 2.551 85 H HA 0.366 4.922 4.556 -0.000 0.000 0.321 85 H C -1.570 173.757 175.328 -0.002 0.000 1.028 85 H CA -0.439 55.599 56.048 -0.017 0.000 1.215 85 H CB 1.288 31.064 29.762 0.024 0.000 1.414 85 H HN 0.530 nan 8.280 nan 0.000 0.480 86 F N 3.738 123.595 119.950 -0.155 0.000 2.385 86 F HA 0.309 4.836 4.527 -0.000 0.000 0.360 86 F C -0.334 175.129 175.800 -0.561 0.000 1.122 86 F CA -0.933 56.858 58.000 -0.348 0.000 1.090 86 F CB 0.672 39.390 39.000 -0.471 0.000 1.150 86 F HN 0.589 nan 8.300 nan 0.000 0.472 87 N N 2.364 121.030 118.700 -0.056 0.000 2.902 87 N HA 0.843 5.583 4.740 -0.000 0.000 0.268 87 N C -0.770 174.509 175.510 -0.384 0.000 1.450 87 N CA -0.024 52.845 53.050 -0.302 0.000 0.819 87 N CB 2.200 40.568 38.487 -0.199 0.000 1.540 87 N HN 0.805 nan 8.380 nan 0.000 0.545 88 G N -1.403 107.281 108.800 -0.195 0.000 2.321 88 G HA2 0.425 4.385 3.960 -0.000 0.000 0.296 88 G HA3 0.425 4.385 3.960 -0.000 0.000 0.296 88 G C -2.171 172.738 174.900 0.014 0.000 1.287 88 G CA -0.041 44.919 45.100 -0.233 0.000 0.846 88 G HN 0.909 nan 8.290 nan 0.000 0.508 89 Y N -3.091 117.060 120.300 -0.248 0.000 2.914 89 Y HA 0.852 5.402 4.550 -0.000 0.000 0.327 89 Y C -0.682 175.116 175.900 -0.171 0.000 1.440 89 Y CA -0.688 57.348 58.100 -0.106 0.000 1.086 89 Y CB 1.355 39.842 38.460 0.045 0.000 1.544 89 Y HN 1.247 nan 8.280 nan 0.000 0.442 90 T N 1.125 115.897 114.554 0.364 0.000 3.705 90 T HA 0.552 4.902 4.350 -0.000 0.000 0.342 90 T C -0.982 173.892 174.700 0.289 0.000 1.043 90 T CA 0.101 62.346 62.100 0.241 0.000 1.071 90 T CB 0.411 69.378 68.868 0.165 0.000 1.124 90 T HN 1.447 nan 8.240 nan 0.000 0.467 91 S N 4.594 120.466 115.700 0.288 0.000 2.694 91 S HA 0.590 5.060 4.470 -0.000 0.000 0.286 91 S C 1.300 175.976 174.600 0.125 0.000 1.080 91 S CA -0.916 57.396 58.200 0.185 0.000 0.953 91 S CB 1.022 64.361 63.200 0.232 0.000 1.313 91 S HN 0.732 nan 8.310 nan 0.000 0.555 92 R N 0.391 120.939 120.500 0.079 0.000 2.093 92 R HA 0.200 4.540 4.340 -0.000 0.000 0.224 92 R C 0.973 177.297 176.300 0.039 0.000 1.101 92 R CA 1.154 57.244 56.100 -0.016 0.000 0.979 92 R CB -0.135 30.053 30.300 -0.186 0.000 0.877 92 R HN 0.679 nan 8.270 nan 0.000 0.441 93 E N -0.075 120.193 120.200 0.113 0.000 2.812 93 E HA 0.113 4.463 4.350 -0.000 0.000 0.211 93 E C -0.793 175.979 176.600 0.287 0.000 0.986 93 E CA -0.063 56.480 56.400 0.239 0.000 1.119 93 E CB 1.044 30.842 29.700 0.162 0.000 1.046 93 E HN 0.081 nan 8.360 nan 0.000 0.474 94 Q N 0.464 120.417 119.800 0.255 0.000 2.430 94 Q HA 0.196 4.536 4.340 -0.000 0.000 0.253 94 Q C -1.573 174.548 176.000 0.203 0.000 0.945 94 Q CA -0.208 55.740 55.803 0.243 0.000 0.964 94 Q CB 1.825 30.757 28.738 0.323 0.000 1.460 94 Q HN -0.009 nan 8.270 nan 0.000 0.428 95 T N 1.269 115.842 114.554 0.031 0.000 2.932 95 T HA 0.976 5.326 4.350 -0.000 0.000 0.289 95 T C -1.190 173.190 174.700 -0.533 0.000 1.039 95 T CA -0.350 61.616 62.100 -0.222 0.000 1.024 95 T CB 1.707 70.535 68.868 -0.067 0.000 1.090 95 T HN 0.665 nan 8.240 nan 0.000 0.496 96 A N 1.743 123.913 122.820 -1.084 0.000 2.555 96 A HA 0.731 5.051 4.320 -0.000 0.000 0.297 96 A C -1.995 174.894 177.584 -1.159 0.000 1.060 96 A CA -0.814 50.539 52.037 -1.140 0.000 0.710 96 A CB 0.944 19.096 19.000 -1.413 0.000 1.282 96 A HN 0.663 nan 8.150 nan 0.000 0.399 97 F N 2.125 121.775 119.950 -0.500 0.000 2.539 97 F HA 0.623 5.150 4.527 -0.000 0.000 0.328 97 F C -0.280 175.448 175.800 -0.120 0.000 1.148 97 F CA -0.429 57.471 58.000 -0.167 0.000 0.940 97 F CB 1.656 40.678 39.000 0.035 0.000 1.194 97 F HN 0.660 nan 8.300 nan 0.000 0.438 98 Y N 0.969 121.358 120.300 0.147 0.000 2.605 98 Y HA 0.914 5.464 4.550 -0.000 0.000 0.343 98 Y C -1.369 174.543 175.900 0.020 0.000 1.036 98 Y CA -2.172 55.902 58.100 -0.044 0.000 1.065 98 Y CB 1.447 39.803 38.460 -0.173 0.000 1.288 98 Y HN 0.389 nan 8.280 nan 0.000 0.481 99 I N 2.009 122.601 120.570 0.035 0.000 2.545 99 I HA 0.394 4.564 4.170 -0.000 0.000 0.292 99 I C -1.007 175.158 176.117 0.081 0.000 1.040 99 I CA -1.179 60.056 61.300 -0.109 0.000 1.068 99 I CB 2.423 40.154 38.000 -0.448 0.000 1.251 99 I HN 0.581 nan 8.210 nan 0.000 0.424 100 K N 5.092 125.548 120.400 0.093 0.000 2.316 100 K HA 0.800 5.120 4.320 -0.000 0.000 0.267 100 K C -0.783 175.775 176.600 -0.071 0.000 1.025 100 K CA -0.303 56.018 56.287 0.056 0.000 0.896 100 K CB 2.075 34.638 32.500 0.106 0.000 1.124 100 K HN 0.730 nan 8.250 nan 0.000 0.451 101 A N 2.596 125.376 122.820 -0.067 0.000 2.567 101 A HA 0.607 4.927 4.320 -0.000 0.000 0.289 101 A C -1.543 176.001 177.584 -0.067 0.000 1.177 101 A CA -0.891 51.091 52.037 -0.093 0.000 0.694 101 A CB 0.560 19.510 19.000 -0.084 0.000 1.292 101 A HN 0.470 nan 8.150 nan 0.000 0.425 102 L N 0.589 121.773 121.223 -0.064 0.000 2.380 102 L HA 0.338 4.678 4.340 -0.000 0.000 0.273 102 L C 1.603 178.454 176.870 -0.031 0.000 1.138 102 L CA 0.310 55.124 54.840 -0.044 0.000 0.832 102 L CB 0.199 42.233 42.059 -0.042 0.000 1.124 102 L HN 0.651 nan 8.230 nan 0.000 0.454 103 S N 0.863 116.552 115.700 -0.019 0.000 2.423 103 S HA -0.262 4.208 4.470 -0.000 0.000 0.238 103 S C 1.793 176.386 174.600 -0.012 0.000 1.028 103 S CA 1.720 59.914 58.200 -0.010 0.000 1.000 103 S CB -0.317 62.881 63.200 -0.004 0.000 0.797 103 S HN 0.761 nan 8.310 nan 0.000 0.487 104 K N 1.585 121.976 120.400 -0.016 0.000 1.965 104 K HA -0.166 4.154 4.320 -0.000 0.000 0.214 104 K C 1.008 177.595 176.600 -0.021 0.000 1.046 104 K CA 1.886 58.163 56.287 -0.016 0.000 0.944 104 K CB -0.322 32.167 32.500 -0.017 0.000 0.726 104 K HN 0.166 nan 8.250 nan 0.000 0.441 105 D N 1.466 121.848 120.400 -0.029 0.000 2.411 105 D HA -0.181 4.459 4.640 -0.000 0.000 0.226 105 D C 1.664 177.937 176.300 -0.045 0.000 0.988 105 D CA 0.398 54.375 54.000 -0.038 0.000 0.938 105 D CB -0.134 40.638 40.800 -0.047 0.000 0.883 105 D HN 0.358 nan 8.370 nan 0.000 0.525 106 M N 1.580 121.161 119.600 -0.032 0.000 2.270 106 M HA -0.196 4.284 4.480 -0.000 0.000 0.254 106 M C -1.110 175.165 176.300 -0.043 0.000 1.072 106 M CA 2.144 57.428 55.300 -0.027 0.000 1.077 106 M CB -1.436 31.160 32.600 -0.007 0.000 1.288 106 M HN 0.020 nan 8.290 nan 0.000 0.424 107 P HA -0.136 nan 4.420 nan 0.000 0.218 107 P C 1.210 178.435 177.300 -0.126 0.000 1.152 107 P CA 1.686 64.750 63.100 -0.059 0.000 0.826 107 P CB -0.388 31.302 31.700 -0.017 0.000 0.790 108 K N 0.402 120.744 120.400 -0.097 0.000 2.283 108 K HA -0.027 4.293 4.320 -0.000 0.000 0.202 108 K C 1.763 178.273 176.600 -0.150 0.000 1.048 108 K CA 0.852 57.069 56.287 -0.117 0.000 0.948 108 K CB -0.712 31.750 32.500 -0.063 0.000 0.742 108 K HN -0.109 nan 8.250 nan 0.000 0.458 109 V N -0.033 119.799 119.914 -0.137 0.000 2.283 109 V HA -0.190 3.930 4.120 -0.000 0.000 0.243 109 V C 2.175 178.157 176.094 -0.186 0.000 1.039 109 V CA 1.478 63.688 62.300 -0.150 0.000 1.016 109 V CB -0.280 31.469 31.823 -0.124 0.000 0.650 109 V HN 0.151 nan 8.190 nan 0.000 0.449 110 V N 0.355 120.160 119.914 -0.182 0.000 2.317 110 V HA -0.376 3.744 4.120 -0.000 0.000 0.251 110 V C 2.488 178.328 176.094 -0.423 0.000 1.065 110 V CA 2.552 64.730 62.300 -0.204 0.000 1.049 110 V CB -0.708 31.018 31.823 -0.161 0.000 0.651 110 V HN 0.708 nan 8.190 nan 0.000 0.450 111 E N -0.041 119.791 120.200 -0.612 0.000 2.058 111 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 111 E C 2.226 178.619 176.600 -0.346 0.000 0.997 111 E CA 1.610 57.549 56.400 -0.768 0.000 0.801 111 E CB -0.135 29.130 29.700 -0.726 0.000 0.746 111 E HN 0.598 nan 8.360 nan 0.000 0.450 112 L N 0.639 121.737 121.223 -0.208 0.000 1.970 112 L HA -0.254 4.086 4.340 -0.000 0.000 0.212 112 L C 2.735 179.593 176.870 -0.020 0.000 1.071 112 L CA 1.187 55.996 54.840 -0.051 0.000 0.751 112 L CB -0.659 41.414 42.059 0.022 0.000 0.889 112 L HN 0.237 nan 8.230 nan 0.000 0.432 113 L N -0.215 120.976 121.223 -0.053 0.000 1.991 113 L HA -0.340 4.000 4.340 -0.000 0.000 0.221 113 L C 2.922 179.842 176.870 0.083 0.000 1.079 113 L CA 1.644 56.520 54.840 0.060 0.000 0.778 113 L CB -1.016 41.096 42.059 0.088 0.000 0.893 113 L HN 0.341 nan 8.230 nan 0.000 0.437 114 A N -0.079 122.736 122.820 -0.009 0.000 1.884 114 A HA -0.351 3.969 4.320 -0.000 0.000 0.219 114 A C 1.998 179.574 177.584 -0.015 0.000 1.197 114 A CA 2.442 54.466 52.037 -0.021 0.000 0.637 114 A CB -0.901 17.701 19.000 -0.663 0.000 0.827 114 A HN 0.535 nan 8.150 nan 0.000 0.450 115 D N -0.725 119.619 120.400 -0.094 0.000 2.218 115 D HA -0.100 4.540 4.640 -0.000 0.000 0.204 115 D C 1.778 177.994 176.300 -0.139 0.000 0.976 115 D CA 1.390 55.325 54.000 -0.108 0.000 0.853 115 D CB -0.086 40.628 40.800 -0.144 0.000 0.939 115 D HN 0.215 nan 8.370 nan 0.000 0.481 116 V N 0.386 120.221 119.914 -0.132 0.000 2.270 116 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 116 V C 2.773 178.739 176.094 -0.213 0.000 1.043 116 V CA 1.713 63.886 62.300 -0.212 0.000 1.014 116 V CB -1.034 30.704 31.823 -0.141 0.000 0.645 116 V HN 0.279 nan 8.190 nan 0.000 0.447 117 V N -0.728 119.088 119.914 -0.163 0.000 2.237 117 V HA -0.320 3.800 4.120 -0.000 0.000 0.245 117 V C 2.233 178.375 176.094 0.080 0.000 1.046 117 V CA 2.248 64.491 62.300 -0.096 0.000 1.007 117 V CB -1.243 30.516 31.823 -0.106 0.000 0.638 117 V HN 0.526 nan 8.190 nan 0.000 0.445 118 Q N 0.829 120.671 119.800 0.070 0.000 2.049 118 Q HA 0.009 4.349 4.340 -0.000 0.000 0.198 118 Q C 0.891 176.905 176.000 0.023 0.000 0.971 118 Q CA 1.432 57.280 55.803 0.074 0.000 0.833 118 Q CB -0.119 28.675 28.738 0.092 0.000 0.896 118 Q HN 0.644 nan 8.270 nan 0.000 0.434 119 N N 0.337 119.024 118.700 -0.023 0.000 2.761 119 N HA 0.121 4.861 4.740 -0.000 0.000 0.317 119 N C -1.210 174.247 175.510 -0.089 0.000 1.546 119 N CA -0.086 52.934 53.050 -0.050 0.000 1.015 119 N CB 0.657 39.110 38.487 -0.057 0.000 1.343 119 N HN 0.154 nan 8.380 nan 0.000 0.504 120 C N 0.796 120.048 119.300 -0.081 0.000 2.629 120 C HA 0.363 4.823 4.460 -0.000 0.000 0.410 120 C C 2.156 177.097 174.990 -0.081 0.000 1.339 120 C CA -0.313 58.639 59.018 -0.109 0.000 1.810 120 C CB -0.656 27.028 27.740 -0.092 0.000 2.549 120 C HN 0.675 nan 8.230 nan 0.000 0.589 121 A N 5.080 127.848 122.820 -0.086 0.000 1.873 121 A HA -0.027 4.293 4.320 -0.000 0.000 0.218 121 A C 1.526 179.083 177.584 -0.045 0.000 1.193 121 A CA 1.904 53.906 52.037 -0.057 0.000 0.629 121 A CB -0.768 18.205 19.000 -0.045 0.000 0.826 121 A HN 1.413 nan 8.150 nan 0.000 0.447 122 L N -1.425 119.772 121.223 -0.043 0.000 3.608 122 L HA -0.170 4.170 4.340 -0.000 0.000 0.422 122 L C -0.053 176.797 176.870 -0.034 0.000 1.260 122 L CA 0.036 54.850 54.840 -0.043 0.000 0.889 122 L CB -1.944 40.080 42.059 -0.060 0.000 1.821 122 L HN 0.553 nan 8.230 nan 0.000 0.884 123 E N 0.738 120.927 120.200 -0.017 0.000 2.493 123 E HA -0.043 4.307 4.350 -0.000 0.000 0.255 123 E C 1.136 177.732 176.600 -0.007 0.000 0.999 123 E CA 0.398 56.792 56.400 -0.009 0.000 0.934 123 E CB 0.965 30.667 29.700 0.003 0.000 0.940 123 E HN 0.241 nan 8.360 nan 0.000 0.473 124 E N 2.401 122.594 120.200 -0.013 0.000 2.187 124 E HA -0.255 4.095 4.350 -0.000 0.000 0.199 124 E C 1.396 178.000 176.600 0.006 0.000 1.004 124 E CA 1.970 58.363 56.400 -0.012 0.000 0.813 124 E CB -0.046 29.647 29.700 -0.012 0.000 0.736 124 E HN 0.565 nan 8.360 nan 0.000 0.468 125 S N -1.005 114.702 115.700 0.012 0.000 2.446 125 S HA -0.099 4.371 4.470 -0.000 0.000 0.225 125 S C 1.999 176.619 174.600 0.033 0.000 1.016 125 S CA 0.755 58.968 58.200 0.021 0.000 0.943 125 S CB -0.160 63.049 63.200 0.016 0.000 0.786 125 S HN 0.179 nan 8.310 nan 0.000 0.508 126 Q N 1.308 121.130 119.800 0.036 0.000 2.230 126 Q HA 0.240 4.580 4.340 -0.000 0.000 0.202 126 Q C 1.789 177.845 176.000 0.093 0.000 0.963 126 Q CA 1.119 56.953 55.803 0.052 0.000 0.866 126 Q CB -0.545 28.221 28.738 0.046 0.000 0.931 126 Q HN 0.675 nan 8.270 nan 0.000 0.452 127 I N 0.405 121.030 120.570 0.091 0.000 2.315 127 I HA -0.195 3.975 4.170 -0.000 0.000 0.248 127 I C 1.574 177.816 176.117 0.208 0.000 1.117 127 I CA 0.877 62.271 61.300 0.157 0.000 1.404 127 I CB -0.068 37.934 38.000 0.002 0.000 1.071 127 I HN 0.167 nan 8.210 nan 0.000 0.419 128 E N 0.536 120.806 120.200 0.116 0.000 2.418 128 E HA -0.176 4.174 4.350 -0.000 0.000 0.197 128 E C 1.838 178.491 176.600 0.088 0.000 1.026 128 E CA 0.698 57.160 56.400 0.104 0.000 0.862 128 E CB -0.041 29.695 29.700 0.061 0.000 0.799 128 E HN 0.468 nan 8.360 nan 0.000 0.518 129 K N 0.675 121.124 120.400 0.082 0.000 2.121 129 K HA -0.038 4.282 4.320 -0.000 0.000 0.203 129 K C 1.532 178.154 176.600 0.037 0.000 1.041 129 K CA 0.427 56.742 56.287 0.046 0.000 0.969 129 K CB 0.296 32.815 32.500 0.031 0.000 0.799 129 K HN -0.183 nan 8.250 nan 0.000 0.456 130 E N 1.003 121.246 120.200 0.072 0.000 2.396 130 E HA -0.201 4.149 4.350 -0.000 0.000 0.200 130 E C 1.824 178.348 176.600 -0.126 0.000 1.023 130 E CA 0.778 57.191 56.400 0.021 0.000 0.857 130 E CB -0.039 29.747 29.700 0.144 0.000 0.775 130 E HN 0.306 nan 8.360 nan 0.000 0.525 131 R N 0.137 120.632 120.500 -0.010 0.000 2.062 131 R HA -0.045 4.295 4.340 -0.000 0.000 0.229 131 R C 2.327 178.585 176.300 -0.070 0.000 1.128 131 R CA 1.463 57.532 56.100 -0.051 0.000 0.960 131 R CB -0.424 29.969 30.300 0.154 0.000 0.855 131 R HN 0.174 nan 8.270 nan 0.000 0.432 132 G N -0.266 108.521 108.800 -0.022 0.000 2.448 132 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.218 132 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.218 132 G C 1.324 176.206 174.900 -0.030 0.000 1.135 132 G CA 0.560 45.647 45.100 -0.022 0.000 0.784 132 G HN 0.203 nan 8.290 nan 0.000 0.543 133 V N 1.114 121.006 119.914 -0.037 0.000 2.270 133 V HA -0.115 4.005 4.120 -0.000 0.000 0.245 133 V C 2.762 178.859 176.094 0.006 0.000 1.043 133 V CA 1.388 63.671 62.300 -0.029 0.000 1.014 133 V CB -0.359 31.427 31.823 -0.061 0.000 0.645 133 V HN 0.368 nan 8.190 nan 0.000 0.447 134 I N -0.460 120.097 120.570 -0.020 0.000 2.099 134 I HA -0.298 3.872 4.170 -0.000 0.000 0.239 134 I C 2.426 178.533 176.117 -0.017 0.000 1.066 134 I CA 1.716 63.004 61.300 -0.019 0.000 1.324 134 I CB -0.443 37.395 38.000 -0.269 0.000 1.037 134 I HN 0.261 nan 8.210 nan 0.000 0.401 135 L N 0.202 121.391 121.223 -0.057 0.000 2.211 135 L HA -0.303 4.037 4.340 -0.000 0.000 0.216 135 L C 2.723 179.584 176.870 -0.014 0.000 1.092 135 L CA 1.383 56.202 54.840 -0.036 0.000 0.767 135 L CB -0.536 41.500 42.059 -0.038 0.000 0.894 135 L HN 0.453 nan 8.230 nan 0.000 0.437 136 Q N -0.257 119.540 119.800 -0.004 0.000 2.062 136 Q HA -0.127 4.213 4.340 -0.000 0.000 0.196 136 Q C 2.013 178.021 176.000 0.013 0.000 0.967 136 Q CA 1.141 56.945 55.803 0.002 0.000 0.832 136 Q CB -0.166 28.572 28.738 0.000 0.000 0.899 136 Q HN 0.580 nan 8.270 nan 0.000 0.442 137 E N 0.640 120.863 120.200 0.038 0.000 2.219 137 E HA -0.166 4.184 4.350 -0.000 0.000 0.198 137 E C 2.073 178.692 176.600 0.032 0.000 0.998 137 E CA 0.673 57.110 56.400 0.062 0.000 0.818 137 E CB -0.141 29.646 29.700 0.145 0.000 0.741 137 E HN 0.291 nan 8.360 nan 0.000 0.477 138 L N 0.591 121.822 121.223 0.014 0.000 2.109 138 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 138 L C 2.259 179.117 176.870 -0.021 0.000 1.086 138 L CA 1.139 55.968 54.840 -0.018 0.000 0.760 138 L CB -0.190 41.853 42.059 -0.027 0.000 0.910 138 L HN 0.043 nan 8.230 nan 0.000 0.437 139 K N -0.204 120.189 120.400 -0.011 0.000 2.296 139 K HA -0.088 4.232 4.320 -0.000 0.000 0.200 139 K C 1.807 178.400 176.600 -0.011 0.000 1.048 139 K CA 0.749 57.029 56.287 -0.012 0.000 0.966 139 K CB 0.164 32.660 32.500 -0.007 0.000 0.754 139 K HN 0.383 nan 8.250 nan 0.000 0.466 140 E N 0.561 120.757 120.200 -0.007 0.000 2.060 140 E HA -0.021 4.329 4.350 -0.000 0.000 0.189 140 E C 1.826 178.417 176.600 -0.016 0.000 0.974 140 E CA 0.767 57.164 56.400 -0.006 0.000 0.808 140 E CB 0.030 29.732 29.700 0.004 0.000 0.768 140 E HN 0.202 nan 8.360 nan 0.000 0.453 141 M N 1.062 120.650 119.600 -0.020 0.000 2.460 141 M HA -0.116 4.364 4.480 -0.000 0.000 0.263 141 M C 1.266 177.528 176.300 -0.064 0.000 1.071 141 M CA 0.912 56.188 55.300 -0.040 0.000 1.096 141 M CB -0.023 32.549 32.600 -0.047 0.000 1.408 141 M HN -0.052 nan 8.290 nan 0.000 0.463 142 D N 0.561 120.928 120.400 -0.056 0.000 2.371 142 D HA -0.061 4.579 4.640 -0.000 0.000 0.221 142 D C 0.971 177.232 176.300 -0.065 0.000 0.986 142 D CA 0.775 54.733 54.000 -0.069 0.000 0.899 142 D CB 0.072 40.845 40.800 -0.045 0.000 0.902 142 D HN 0.211 nan 8.370 nan 0.000 0.530 143 N N 0.307 118.977 118.700 -0.050 0.000 2.234 143 N HA -0.004 4.736 4.740 -0.000 0.000 0.227 143 N C -0.695 174.787 175.510 -0.047 0.000 1.151 143 N CA 0.039 53.065 53.050 -0.040 0.000 0.865 143 N CB 0.751 39.226 38.487 -0.019 0.000 1.066 143 N HN 0.078 nan 8.380 nan 0.000 0.515 144 D N 1.265 121.622 120.400 -0.071 0.000 2.485 144 D HA 0.158 4.798 4.640 -0.000 0.000 0.256 144 D C 1.522 177.735 176.300 -0.146 0.000 1.141 144 D CA -0.409 53.547 54.000 -0.073 0.000 0.942 144 D CB 0.422 41.190 40.800 -0.053 0.000 1.003 144 D HN -0.238 nan 8.370 nan 0.000 0.507 145 M N 0.773 120.244 119.600 -0.216 0.000 2.152 145 M HA -0.218 4.262 4.480 -0.000 0.000 0.251 145 M C 1.794 177.767 176.300 -0.545 0.000 1.080 145 M CA 1.647 56.662 55.300 -0.475 0.000 1.079 145 M CB -1.792 30.305 32.600 -0.839 0.000 1.317 145 M HN 0.302 nan 8.290 nan 0.000 0.404 146 T N 0.591 114.939 114.554 -0.344 0.000 2.699 146 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 146 T C 1.760 176.461 174.700 0.001 0.000 1.036 146 T CA 1.662 63.717 62.100 -0.075 0.000 1.147 146 T CB -0.328 68.618 68.868 0.129 0.000 0.862 146 T HN 0.323 nan 8.240 nan 0.000 0.446 147 N N 0.838 119.499 118.700 -0.064 0.000 2.083 147 N HA -0.012 4.728 4.740 -0.000 0.000 0.190 147 N C 2.088 177.529 175.510 -0.116 0.000 1.047 147 N CA 0.783 53.801 53.050 -0.054 0.000 0.845 147 N CB -0.927 37.503 38.487 -0.095 0.000 1.025 147 N HN 0.164 nan 8.380 nan 0.000 0.428 148 V N 1.220 120.995 119.914 -0.232 0.000 2.511 148 V HA -0.263 3.857 4.120 -0.000 0.000 0.257 148 V C 2.063 177.849 176.094 -0.514 0.000 1.088 148 V CA 1.857 63.893 62.300 -0.439 0.000 1.098 148 V CB -0.979 30.588 31.823 -0.427 0.000 0.674 148 V HN 0.384 nan 8.190 nan 0.000 0.470 149 T N -0.741 113.664 114.554 -0.249 0.000 2.852 149 T HA 0.017 4.367 4.350 -0.000 0.000 0.256 149 T C 1.563 176.206 174.700 -0.096 0.000 1.038 149 T CA 1.090 63.099 62.100 -0.152 0.000 1.141 149 T CB -0.261 68.499 68.868 -0.179 0.000 0.869 149 T HN 0.384 nan 8.240 nan 0.000 0.439 150 F N 2.026 121.907 119.950 -0.115 0.000 2.234 150 F HA -0.049 4.478 4.527 -0.000 0.000 0.299 150 F C 2.279 178.184 175.800 0.176 0.000 1.087 150 F CA 0.760 58.753 58.000 -0.011 0.000 1.340 150 F CB -0.324 38.633 39.000 -0.071 0.000 1.031 150 F HN 0.109 nan 8.300 nan 0.000 0.500 151 D N -0.762 119.779 120.400 0.234 0.000 2.084 151 D HA -0.211 4.428 4.640 -0.000 0.000 0.196 151 D C 2.344 178.834 176.300 0.317 0.000 0.985 151 D CA 1.417 55.538 54.000 0.202 0.000 0.826 151 D CB -0.854 39.964 40.800 0.030 0.000 0.978 151 D HN 0.339 nan 8.370 nan 0.000 0.456 152 Y N 0.399 120.747 120.300 0.079 0.000 2.193 152 Y HA -0.239 4.311 4.550 -0.000 0.000 0.285 152 Y C 2.474 178.398 175.900 0.039 0.000 1.166 152 Y CA -0.082 58.043 58.100 0.043 0.000 1.181 152 Y CB -0.071 38.390 38.460 0.002 0.000 0.976 152 Y HN -0.012 nan 8.280 nan 0.000 0.520 153 L N 0.109 121.447 121.223 0.192 0.000 1.970 153 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 153 L C 1.998 178.918 176.870 0.083 0.000 1.071 153 L CA 2.055 56.926 54.840 0.051 0.000 0.751 153 L CB -1.032 40.976 42.059 -0.085 0.000 0.889 153 L HN 0.122 nan 8.230 nan 0.000 0.432 154 H N -0.243 118.944 119.070 0.196 0.000 2.289 154 H HA -0.120 4.436 4.556 -0.000 0.000 0.296 154 H C 2.210 177.687 175.328 0.248 0.000 1.091 154 H CA 2.038 58.281 56.048 0.326 0.000 1.274 154 H CB -0.679 29.300 29.762 0.362 0.000 1.364 154 H HN 0.533 nan 8.280 nan 0.000 0.490 155 A N -0.719 122.298 122.820 0.328 0.000 2.023 155 A HA -0.305 4.015 4.320 -0.000 0.000 0.223 155 A C 2.395 180.037 177.584 0.097 0.000 1.180 155 A CA 2.628 54.784 52.037 0.199 0.000 0.659 155 A CB -0.931 18.180 19.000 0.184 0.000 0.817 155 A HN 0.532 nan 8.150 nan 0.000 0.466 156 T N -2.614 111.964 114.554 0.040 0.000 3.038 156 T HA 0.387 4.737 4.350 -0.000 0.000 0.244 156 T C 2.004 176.605 174.700 -0.165 0.000 1.016 156 T CA 1.193 63.253 62.100 -0.067 0.000 1.098 156 T CB -0.361 68.447 68.868 -0.100 0.000 0.954 156 T HN 0.555 nan 8.240 nan 0.000 0.469 157 A N 0.745 123.448 122.820 -0.195 0.000 1.892 157 A HA 0.045 4.365 4.320 -0.000 0.000 0.218 157 A C 1.251 178.489 177.584 -0.576 0.000 1.188 157 A CA 1.510 53.252 52.037 -0.491 0.000 0.631 157 A CB -0.804 17.962 19.000 -0.390 0.000 0.822 157 A HN 0.606 nan 8.150 nan 0.000 0.447 158 F N 0.731 120.729 119.950 0.080 0.000 2.850 158 F HA 0.196 4.723 4.527 -0.000 0.000 0.306 158 F C 0.728 176.559 175.800 0.053 0.000 1.162 158 F CA -0.538 57.530 58.000 0.114 0.000 1.327 158 F CB -0.102 39.016 39.000 0.197 0.000 0.953 158 F HN 0.364 nan 8.300 nan 0.000 0.507 159 Q N 0.114 119.973 119.800 0.098 0.000 2.342 159 Q HA 0.173 4.513 4.340 -0.000 0.000 0.330 159 Q C 1.205 177.245 176.000 0.067 0.000 1.117 159 Q CA 0.819 56.656 55.803 0.057 0.000 1.010 159 Q CB 0.309 29.030 28.738 -0.027 0.000 1.204 159 Q HN 0.563 nan 8.270 nan 0.000 0.400 160 G N 1.397 110.231 108.800 0.058 0.000 2.168 160 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.263 160 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.263 160 G C 0.220 175.158 174.900 0.063 0.000 0.977 160 G CA 0.683 45.811 45.100 0.048 0.000 0.659 160 G HN 1.277 nan 8.290 nan 0.000 0.533 161 T N -4.558 110.051 114.554 0.091 0.000 2.724 161 T HA 0.849 5.199 4.350 -0.000 0.000 0.274 161 T C 1.540 176.268 174.700 0.046 0.000 0.984 161 T CA 0.644 62.788 62.100 0.073 0.000 1.024 161 T CB 1.342 70.272 68.868 0.104 0.000 1.320 161 T HN 1.316 nan 8.240 nan 0.000 0.555 162 A N 0.124 122.940 122.820 -0.007 0.000 1.855 162 A HA 0.159 4.479 4.320 -0.000 0.000 0.215 162 A C 2.358 179.903 177.584 -0.066 0.000 1.191 162 A CA 1.318 53.328 52.037 -0.046 0.000 0.613 162 A CB -1.421 17.517 19.000 -0.102 0.000 0.829 162 A HN 0.790 nan 8.150 nan 0.000 0.442 163 L N -0.485 120.652 121.223 -0.143 0.000 2.351 163 L HA -0.213 4.127 4.340 -0.000 0.000 0.220 163 L C 2.529 179.455 176.870 0.093 0.000 1.127 163 L CA 0.682 55.404 54.840 -0.196 0.000 0.786 163 L CB -0.371 41.296 42.059 -0.654 0.000 0.914 163 L HN 0.464 nan 8.230 nan 0.000 0.443 164 A N -0.316 122.608 122.820 0.173 0.000 2.261 164 A HA 0.042 4.362 4.320 -0.000 0.000 0.208 164 A C 0.853 178.523 177.584 0.142 0.000 1.223 164 A CA 0.133 52.314 52.037 0.241 0.000 0.833 164 A CB -0.328 18.793 19.000 0.201 0.000 0.830 164 A HN 0.253 nan 8.150 nan 0.000 0.483 165 R N 0.528 121.069 120.500 0.068 0.000 2.532 165 R HA 0.403 4.743 4.340 -0.000 0.000 0.295 165 R C -0.187 176.101 176.300 -0.019 0.000 0.968 165 R CA -0.127 55.988 56.100 0.024 0.000 0.916 165 R CB 1.157 31.458 30.300 0.002 0.000 1.124 165 R HN 0.374 nan 8.270 nan 0.000 0.463 166 T N -1.515 113.024 114.554 -0.026 0.000 2.913 166 T HA 0.072 4.422 4.350 -0.000 0.000 0.297 166 T C 1.444 176.069 174.700 -0.125 0.000 1.029 166 T CA -0.817 61.236 62.100 -0.079 0.000 1.104 166 T CB 1.133 69.954 68.868 -0.077 0.000 0.964 166 T HN 0.242 nan 8.240 nan 0.000 0.532 167 V N 1.825 121.631 119.914 -0.181 0.000 2.809 167 V HA -0.055 4.065 4.120 -0.000 0.000 0.256 167 V C 2.305 178.178 176.094 -0.369 0.000 1.080 167 V CA 1.488 63.663 62.300 -0.209 0.000 1.102 167 V CB -0.964 30.743 31.823 -0.192 0.000 0.705 167 V HN 0.837 nan 8.190 nan 0.000 0.475 168 E N 0.194 120.107 120.200 -0.478 0.000 2.230 168 E HA 0.334 4.684 4.350 -0.000 0.000 0.192 168 E C 1.187 177.651 176.600 -0.226 0.000 0.987 168 E CA 0.742 56.771 56.400 -0.618 0.000 0.841 168 E CB -0.039 29.328 29.700 -0.554 0.000 0.783 168 E HN 0.605 nan 8.360 nan 0.000 0.481 169 G N -0.150 108.565 108.800 -0.142 0.000 2.756 169 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.678 169 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.678 169 G C 0.149 175.030 174.900 -0.032 0.000 1.349 169 G CA -0.524 44.545 45.100 -0.052 0.000 0.847 169 G HN 0.087 nan 8.290 nan 0.000 0.548 170 T N -0.251 114.304 114.554 0.001 0.000 2.619 170 T HA 0.417 4.767 4.350 -0.000 0.000 0.330 170 T C 1.927 176.629 174.700 0.003 0.000 1.037 170 T CA 0.814 62.920 62.100 0.011 0.000 1.005 170 T CB 0.490 69.376 68.868 0.031 0.000 1.084 170 T HN 0.791 nan 8.240 nan 0.000 0.521 171 T N 0.564 115.120 114.554 0.004 0.000 2.976 171 T HA -0.023 4.327 4.350 -0.000 0.000 0.257 171 T C 2.010 176.692 174.700 -0.031 0.000 1.051 171 T CA 0.493 62.584 62.100 -0.015 0.000 1.141 171 T CB -0.061 68.801 68.868 -0.010 0.000 0.881 171 T HN 0.438 nan 8.240 nan 0.000 0.461 172 E N 1.959 122.162 120.200 0.006 0.000 2.051 172 E HA -0.080 4.270 4.350 -0.000 0.000 0.192 172 E C 2.095 178.718 176.600 0.038 0.000 0.991 172 E CA 1.064 57.482 56.400 0.029 0.000 0.799 172 E CB -0.520 29.272 29.700 0.153 0.000 0.748 172 E HN 0.388 nan 8.360 nan 0.000 0.449 173 N N 0.665 119.410 118.700 0.076 0.000 2.149 173 N HA -0.141 4.599 4.740 -0.000 0.000 0.188 173 N C 1.766 177.345 175.510 0.115 0.000 1.019 173 N CA 0.665 53.776 53.050 0.103 0.000 0.857 173 N CB -0.266 38.273 38.487 0.086 0.000 0.997 173 N HN 0.082 nan 8.380 nan 0.000 0.426 174 I N 1.174 121.785 120.570 0.070 0.000 2.202 174 I HA -0.172 3.998 4.170 -0.000 0.000 0.242 174 I C 1.624 177.797 176.117 0.093 0.000 1.091 174 I CA 1.311 62.672 61.300 0.102 0.000 1.368 174 I CB -0.167 37.817 38.000 -0.027 0.000 1.058 174 I HN 0.060 nan 8.210 nan 0.000 0.410 175 K N -0.708 119.629 120.400 -0.105 0.000 2.442 175 K HA -0.100 4.220 4.320 -0.000 0.000 0.198 175 K C 1.116 177.492 176.600 -0.373 0.000 1.042 175 K CA 0.947 57.064 56.287 -0.284 0.000 0.958 175 K CB -0.060 32.132 32.500 -0.512 0.000 0.766 175 K HN 0.467 nan 8.250 nan 0.000 0.474 176 H N -1.038 118.087 119.070 0.093 0.000 3.457 176 H HA 0.183 4.739 4.556 -0.000 0.000 0.255 176 H C 0.315 175.658 175.328 0.025 0.000 1.082 176 H CA -0.394 55.686 56.048 0.053 0.000 1.189 176 H CB 0.292 30.075 29.762 0.035 0.000 1.511 176 H HN -0.013 nan 8.280 nan 0.000 0.527 177 L N 2.613 123.912 121.223 0.127 0.000 2.593 177 L HA -0.051 4.289 4.340 -0.000 0.000 0.287 177 L C 0.337 177.140 176.870 -0.112 0.000 1.243 177 L CA 0.907 55.744 54.840 -0.004 0.000 0.890 177 L CB 0.401 42.431 42.059 -0.049 0.000 1.134 177 L HN 0.092 nan 8.230 nan 0.000 0.502 178 T N 3.336 117.824 114.554 -0.111 0.000 2.944 178 T HA 0.199 4.549 4.350 -0.000 0.000 0.284 178 T C 1.081 175.680 174.700 -0.169 0.000 1.010 178 T CA -0.748 61.282 62.100 -0.117 0.000 1.025 178 T CB 1.879 70.713 68.868 -0.057 0.000 1.079 178 T HN 0.544 nan 8.240 nan 0.000 0.516 179 R N 0.849 121.264 120.500 -0.142 0.000 2.139 179 R HA -0.170 4.170 4.340 -0.000 0.000 0.243 179 R C 2.106 178.342 176.300 -0.108 0.000 1.145 179 R CA 1.787 57.807 56.100 -0.134 0.000 0.976 179 R CB -0.878 29.369 30.300 -0.088 0.000 0.866 179 R HN 0.754 nan 8.270 nan 0.000 0.449 180 A N 1.608 124.379 122.820 -0.083 0.000 1.829 180 A HA -0.233 4.087 4.320 -0.000 0.000 0.216 180 A C 1.696 179.245 177.584 -0.058 0.000 1.207 180 A CA 2.134 54.135 52.037 -0.061 0.000 0.622 180 A CB -0.987 17.986 19.000 -0.045 0.000 0.846 180 A HN 0.460 nan 8.150 nan 0.000 0.447 181 D N 0.404 120.772 120.400 -0.053 0.000 2.149 181 D HA -0.206 4.434 4.640 -0.000 0.000 0.194 181 D C 1.772 178.059 176.300 -0.022 0.000 1.001 181 D CA 1.533 55.519 54.000 -0.024 0.000 0.849 181 D CB -0.491 40.297 40.800 -0.019 0.000 0.939 181 D HN 0.438 nan 8.370 nan 0.000 0.449 182 L N 0.484 121.648 121.223 -0.098 0.000 1.989 182 L HA -0.225 4.115 4.340 -0.000 0.000 0.211 182 L C 2.611 179.450 176.870 -0.052 0.000 1.071 182 L CA 1.342 56.114 54.840 -0.113 0.000 0.749 182 L CB -0.656 41.267 42.059 -0.226 0.000 0.890 182 L HN 0.100 nan 8.230 nan 0.000 0.431 183 A N -0.441 122.338 122.820 -0.069 0.000 1.849 183 A HA -0.324 3.996 4.320 -0.000 0.000 0.217 183 A C 2.524 180.076 177.584 -0.053 0.000 1.202 183 A CA 2.487 54.488 52.037 -0.059 0.000 0.629 183 A CB -1.172 17.793 19.000 -0.058 0.000 0.834 183 A HN 0.424 nan 8.150 nan 0.000 0.447 184 S N -1.707 113.966 115.700 -0.045 0.000 2.380 184 S HA -0.325 4.145 4.470 -0.000 0.000 0.229 184 S C 1.869 176.422 174.600 -0.078 0.000 1.050 184 S CA 2.278 60.444 58.200 -0.057 0.000 1.100 184 S CB -0.792 62.388 63.200 -0.034 0.000 0.984 184 S HN 0.690 nan 8.310 nan 0.000 0.434 185 Y N 2.031 122.255 120.300 -0.127 0.000 2.096 185 Y HA -0.239 4.311 4.550 -0.000 0.000 0.278 185 Y C 2.002 177.746 175.900 -0.260 0.000 1.192 185 Y CA 2.357 60.401 58.100 -0.094 0.000 1.143 185 Y CB -0.532 37.888 38.460 -0.067 0.000 0.963 185 Y HN 0.401 nan 8.280 nan 0.000 0.505 186 I N -0.044 120.413 120.570 -0.190 0.000 2.179 186 I HA -0.328 3.842 4.170 -0.000 0.000 0.242 186 I C 1.950 177.890 176.117 -0.295 0.000 1.088 186 I CA 1.773 62.800 61.300 -0.455 0.000 1.357 186 I CB -0.623 37.255 38.000 -0.204 0.000 1.051 186 I HN 0.265 nan 8.210 nan 0.000 0.409 187 D N 0.587 120.875 120.400 -0.186 0.000 2.178 187 D HA -0.108 4.532 4.640 -0.000 0.000 0.202 187 D C 2.175 178.354 176.300 -0.200 0.000 0.974 187 D CA 1.653 55.572 54.000 -0.135 0.000 0.841 187 D CB -0.151 40.589 40.800 -0.102 0.000 0.953 187 D HN 0.390 nan 8.370 nan 0.000 0.478 188 T N -0.173 114.176 114.554 -0.340 0.000 2.937 188 T HA -0.043 4.307 4.350 -0.000 0.000 0.260 188 T C 1.581 175.901 174.700 -0.634 0.000 1.051 188 T CA 0.789 62.589 62.100 -0.500 0.000 1.141 188 T CB 0.138 68.599 68.868 -0.678 0.000 0.879 188 T HN 0.278 nan 8.240 nan 0.000 0.459 189 H N -0.403 118.423 119.070 -0.406 0.000 2.481 189 H HA 0.288 4.844 4.556 -0.000 0.000 0.291 189 H C 0.420 175.712 175.328 -0.060 0.000 1.009 189 H CA -0.116 55.706 56.048 -0.377 0.000 1.282 189 H CB -0.127 29.175 29.762 -0.766 0.000 1.457 189 H HN 0.357 nan 8.280 nan 0.000 0.525 190 F N 3.012 122.920 119.950 -0.070 0.000 2.685 190 F HA 0.151 4.678 4.527 -0.000 0.000 0.349 190 F C 0.350 176.122 175.800 -0.046 0.000 1.294 190 F CA -0.073 57.907 58.000 -0.032 0.000 1.201 190 F CB -0.156 38.848 39.000 0.006 0.000 1.615 190 F HN -0.223 nan 8.300 nan 0.000 0.674 191 K N 0.630 121.101 120.400 0.118 0.000 2.316 191 K HA 0.491 4.811 4.320 -0.000 0.000 0.251 191 K C 0.631 177.230 176.600 -0.000 0.000 0.934 191 K CA -0.578 55.732 56.287 0.039 0.000 0.802 191 K CB 2.055 34.557 32.500 0.004 0.000 1.171 191 K HN 0.331 nan 8.250 nan 0.000 0.426 192 A N 4.297 127.103 122.820 -0.023 0.000 1.915 192 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 192 A C -0.484 177.072 177.584 -0.046 0.000 1.198 192 A CA 1.844 53.843 52.037 -0.064 0.000 0.647 192 A CB -1.390 17.580 19.000 -0.049 0.000 0.825 192 A HN 0.640 nan 8.150 nan 0.000 0.456 193 P HA -0.141 nan 4.420 nan 0.000 0.222 193 P C 0.712 178.012 177.300 -0.000 0.000 1.147 193 P CA 1.169 64.265 63.100 -0.007 0.000 0.790 193 P CB -0.145 31.556 31.700 0.001 0.000 0.780 194 R N -1.152 119.346 120.500 -0.003 0.000 2.552 194 R HA 0.392 4.732 4.340 -0.000 0.000 0.314 194 R C 0.688 176.984 176.300 -0.006 0.000 1.041 194 R CA -0.046 56.056 56.100 0.003 0.000 1.076 194 R CB 0.013 30.312 30.300 -0.002 0.000 1.290 194 R HN 0.260 nan 8.270 nan 0.000 0.563 195 M N 0.348 119.932 119.600 -0.028 0.000 2.518 195 M HA 0.437 4.917 4.480 -0.000 0.000 0.300 195 M C -1.103 175.175 176.300 -0.037 0.000 1.175 195 M CA -1.076 54.194 55.300 -0.051 0.000 0.890 195 M CB 3.025 35.544 32.600 -0.135 0.000 1.710 195 M HN -0.266 nan 8.290 nan 0.000 0.453 196 V N 2.850 122.775 119.914 0.019 0.000 2.577 196 V HA 0.418 4.538 4.120 -0.000 0.000 0.303 196 V C -1.170 174.996 176.094 0.120 0.000 1.042 196 V CA -0.709 61.631 62.300 0.067 0.000 0.872 196 V CB 2.216 34.113 31.823 0.123 0.000 0.998 196 V HN 0.680 nan 8.190 nan 0.000 0.423 197 L N 4.928 126.196 121.223 0.075 0.000 2.259 197 L HA 0.820 5.160 4.340 -0.000 0.000 0.288 197 L C 0.380 177.374 176.870 0.207 0.000 1.051 197 L CA 0.180 55.102 54.840 0.136 0.000 0.824 197 L CB 0.725 42.845 42.059 0.101 0.000 1.206 197 L HN 0.809 nan 8.230 nan 0.000 0.429 198 A N 4.411 127.431 122.820 0.333 0.000 2.324 198 A HA 0.939 5.259 4.320 -0.000 0.000 0.330 198 A C -0.626 177.119 177.584 0.268 0.000 1.165 198 A CA -0.060 52.141 52.037 0.273 0.000 0.813 198 A CB 1.171 20.302 19.000 0.219 0.000 1.197 198 A HN 0.916 nan 8.150 nan 0.000 0.484 199 A N 0.898 123.815 122.820 0.162 0.000 2.422 199 A HA 0.866 5.186 4.320 -0.000 0.000 0.302 199 A C -0.412 177.220 177.584 0.079 0.000 1.041 199 A CA 0.093 52.212 52.037 0.136 0.000 0.708 199 A CB 1.418 20.494 19.000 0.126 0.000 1.257 199 A HN 2.404 nan 8.150 nan 0.000 0.414 200 A N 1.100 123.960 122.820 0.067 0.000 2.455 200 A HA 0.991 5.311 4.320 -0.000 0.000 0.300 200 A C 0.200 177.802 177.584 0.029 0.000 1.040 200 A CA 0.225 52.279 52.037 0.029 0.000 0.697 200 A CB 1.159 20.161 19.000 0.004 0.000 1.265 200 A HN 2.836 nan 8.150 nan 0.000 0.407 201 G N 0.181 108.991 108.800 0.017 0.000 2.260 201 G HA2 0.473 4.433 3.960 -0.000 0.000 0.250 201 G HA3 0.473 4.433 3.960 -0.000 0.000 0.250 201 G C 0.199 175.107 174.900 0.014 0.000 1.340 201 G CA 0.030 45.138 45.100 0.014 0.000 1.056 201 G HN 1.788 nan 8.290 nan 0.000 0.471 202 G N 0.399 109.206 108.800 0.011 0.000 3.064 202 G HA2 0.574 4.534 3.960 -0.000 0.000 0.286 202 G HA3 0.574 4.534 3.960 -0.000 0.000 0.286 202 G C -0.167 174.742 174.900 0.016 0.000 0.834 202 G CA 0.052 45.159 45.100 0.011 0.000 1.856 202 G HN 0.696 nan 8.290 nan 0.000 0.559 203 I N 0.041 120.626 120.570 0.026 0.000 2.769 203 I HA 0.295 4.465 4.170 -0.000 0.000 0.298 203 I C -0.151 175.995 176.117 0.047 0.000 1.128 203 I CA -0.991 60.329 61.300 0.034 0.000 1.031 203 I CB 2.589 40.614 38.000 0.042 0.000 1.235 203 I HN 0.225 nan 8.210 nan 0.000 0.423 204 S N 2.530 118.257 115.700 0.046 0.000 2.430 204 S HA 0.150 4.620 4.470 -0.000 0.000 0.289 204 S C 1.010 175.663 174.600 0.087 0.000 1.143 204 S CA -0.123 58.113 58.200 0.060 0.000 1.067 204 S CB 0.169 63.391 63.200 0.037 0.000 0.964 204 S HN 0.702 nan 8.310 nan 0.000 0.485 205 H N 5.736 124.816 119.070 0.016 0.000 2.362 205 H HA -0.123 4.433 4.556 -0.000 0.000 0.294 205 H C 1.758 177.101 175.328 0.026 0.000 1.113 205 H CA 2.445 58.506 56.048 0.021 0.000 1.253 205 H CB 0.151 29.922 29.762 0.015 0.000 1.363 205 H HN 0.492 nan 8.280 nan 0.000 0.494 206 K N 0.743 121.126 120.400 -0.028 0.000 1.970 206 K HA -0.184 4.136 4.320 -0.000 0.000 0.225 206 K C 2.117 178.672 176.600 -0.076 0.000 1.045 206 K CA 1.967 58.207 56.287 -0.077 0.000 1.002 206 K CB -0.824 31.671 32.500 -0.007 0.000 0.743 206 K HN 0.572 nan 8.250 nan 0.000 0.445 207 E N 0.825 121.010 120.200 -0.025 0.000 2.352 207 E HA -0.232 4.118 4.350 -0.000 0.000 0.203 207 E C 1.816 178.408 176.600 -0.013 0.000 1.024 207 E CA 0.953 57.345 56.400 -0.013 0.000 0.842 207 E CB -0.160 29.541 29.700 0.001 0.000 0.753 207 E HN 0.137 nan 8.360 nan 0.000 0.508 208 L N -0.205 121.001 121.223 -0.028 0.000 2.121 208 L HA -0.019 4.321 4.340 -0.000 0.000 0.200 208 L C 2.232 179.084 176.870 -0.030 0.000 1.077 208 L CA 1.102 55.937 54.840 -0.009 0.000 0.766 208 L CB -0.697 41.374 42.059 0.020 0.000 0.931 208 L HN -0.008 nan 8.230 nan 0.000 0.452 209 V N 0.389 120.212 119.914 -0.151 0.000 2.453 209 V HA -0.317 3.803 4.120 -0.000 0.000 0.252 209 V C 2.164 178.233 176.094 -0.041 0.000 1.068 209 V CA 2.500 64.710 62.300 -0.149 0.000 1.070 209 V CB -0.584 31.031 31.823 -0.347 0.000 0.664 209 V HN 0.605 nan 8.190 nan 0.000 0.461 210 D N 0.241 120.618 120.400 -0.038 0.000 2.084 210 D HA -0.089 4.551 4.640 -0.000 0.000 0.196 210 D C 2.256 178.573 176.300 0.027 0.000 0.985 210 D CA 1.651 55.645 54.000 -0.009 0.000 0.826 210 D CB -0.354 40.437 40.800 -0.015 0.000 0.978 210 D HN 0.553 nan 8.370 nan 0.000 0.456 211 A N 1.359 124.211 122.820 0.052 0.000 1.948 211 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 211 A C 2.311 179.997 177.584 0.171 0.000 1.177 211 A CA 2.426 54.539 52.037 0.126 0.000 0.636 211 A CB -0.636 18.411 19.000 0.077 0.000 0.815 211 A HN 0.263 nan 8.150 nan 0.000 0.449 212 A N -0.395 122.519 122.820 0.157 0.000 1.858 212 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 212 A C 2.207 179.923 177.584 0.221 0.000 1.190 212 A CA 1.564 53.789 52.037 0.314 0.000 0.617 212 A CB -0.534 18.694 19.000 0.381 0.000 0.827 212 A HN 0.525 nan 8.150 nan 0.000 0.443 213 R N -0.954 119.618 120.500 0.119 0.000 2.133 213 R HA -0.233 4.107 4.340 -0.000 0.000 0.247 213 R C 2.528 178.826 176.300 -0.003 0.000 1.151 213 R CA 1.994 58.129 56.100 0.058 0.000 0.971 213 R CB -0.267 30.043 30.300 0.016 0.000 0.866 213 R HN 0.779 nan 8.270 nan 0.000 0.447 214 Q N -0.883 118.878 119.800 -0.066 0.000 2.083 214 Q HA -0.135 4.205 4.340 -0.000 0.000 0.198 214 Q C 0.989 176.738 176.000 -0.418 0.000 0.969 214 Q CA 1.526 57.172 55.803 -0.261 0.000 0.838 214 Q CB 0.261 28.774 28.738 -0.374 0.000 0.900 214 Q HN 0.539 nan 8.270 nan 0.000 0.436 215 H N -2.379 116.579 119.070 -0.186 0.000 2.648 215 H HA 0.183 4.739 4.556 -0.000 0.000 0.265 215 H C -0.445 174.692 175.328 -0.319 0.000 0.961 215 H CA 0.039 55.906 56.048 -0.302 0.000 1.185 215 H CB 0.526 30.011 29.762 -0.462 0.000 1.449 215 H HN 0.067 nan 8.280 nan 0.000 0.523 216 F N 1.835 121.835 119.950 0.083 0.000 2.461 216 F HA 0.184 4.711 4.527 -0.000 0.000 0.321 216 F C 1.029 176.836 175.800 0.012 0.000 1.203 216 F CA -0.748 57.279 58.000 0.044 0.000 1.238 216 F CB 0.535 39.561 39.000 0.043 0.000 1.528 216 F HN 0.185 nan 8.300 nan 0.000 0.554 217 S N 0.601 116.388 115.700 0.146 0.000 2.306 217 S HA 0.137 4.607 4.470 -0.000 0.000 0.173 217 S C 1.668 176.304 174.600 0.061 0.000 1.105 217 S CA 0.370 58.611 58.200 0.068 0.000 1.383 217 S CB -1.089 62.124 63.200 0.021 0.000 0.808 217 S HN 0.542 nan 8.310 nan 0.000 0.424 218 G N 2.303 111.136 108.800 0.055 0.000 2.066 218 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.238 218 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.238 218 G C -0.046 174.864 174.900 0.017 0.000 0.641 218 G CA 0.340 45.473 45.100 0.054 0.000 1.049 218 G HN 0.641 nan 8.290 nan 0.000 0.369 219 V N 2.127 122.009 119.914 -0.053 0.000 2.775 219 V HA 0.403 4.523 4.120 -0.000 0.000 0.299 219 V C 1.059 177.013 176.094 -0.233 0.000 1.062 219 V CA 0.070 62.285 62.300 -0.143 0.000 1.063 219 V CB 1.567 33.266 31.823 -0.206 0.000 0.994 219 V HN 0.898 nan 8.190 nan 0.000 0.483 220 S N 3.112 118.708 115.700 -0.173 0.000 2.562 220 S HA 0.516 4.986 4.470 -0.000 0.000 0.275 220 S C 0.181 174.657 174.600 -0.208 0.000 1.281 220 S CA -0.498 57.650 58.200 -0.087 0.000 1.045 220 S CB 0.849 64.046 63.200 -0.006 0.000 0.962 220 S HN 0.418 nan 8.310 nan 0.000 0.503 221 F N 1.343 121.304 119.950 0.018 0.000 2.208 221 F HA 0.121 4.648 4.527 -0.000 0.000 0.282 221 F C 2.109 177.940 175.800 0.053 0.000 1.071 221 F CA 0.563 58.581 58.000 0.030 0.000 1.228 221 F CB -1.152 37.862 39.000 0.023 0.000 1.088 221 F HN 0.664 nan 8.300 nan 0.000 0.512 222 T N -1.116 113.605 114.554 0.279 0.000 2.667 222 T HA -0.021 4.329 4.350 -0.000 0.000 0.305 222 T C 0.752 175.569 174.700 0.195 0.000 1.022 222 T CA 0.182 62.416 62.100 0.224 0.000 0.995 222 T CB 0.119 69.064 68.868 0.128 0.000 1.026 222 T HN 0.470 nan 8.240 nan 0.000 0.527 223 Y N -0.766 119.564 120.300 0.050 0.000 2.436 223 Y HA 0.392 4.942 4.550 -0.000 0.000 0.288 223 Y C 2.337 178.256 175.900 0.032 0.000 1.112 223 Y CA -0.154 57.966 58.100 0.034 0.000 1.220 223 Y CB -0.306 38.170 38.460 0.028 0.000 1.073 223 Y HN 0.439 nan 8.280 nan 0.000 0.552 224 K N 1.003 120.875 120.400 -0.881 0.000 2.281 224 K HA -0.157 4.163 4.320 -0.000 0.000 0.203 224 K C 1.424 177.877 176.600 -0.245 0.000 1.046 224 K CA 1.738 57.642 56.287 -0.637 0.000 0.938 224 K CB -0.130 32.008 32.500 -0.603 0.000 0.737 224 K HN 0.580 nan 8.250 nan 0.000 0.458 225 E N 0.488 120.605 120.200 -0.138 0.000 2.285 225 E HA -0.104 4.246 4.350 -0.000 0.000 0.194 225 E C 0.598 177.179 176.600 -0.033 0.000 0.997 225 E CA 0.656 57.023 56.400 -0.054 0.000 0.845 225 E CB 0.218 29.920 29.700 0.003 0.000 0.782 225 E HN 0.250 nan 8.360 nan 0.000 0.491 226 D N 0.126 120.512 120.400 -0.024 0.000 2.340 226 D HA 0.089 4.729 4.640 -0.000 0.000 0.217 226 D C -0.250 176.055 176.300 0.008 0.000 1.081 226 D CA 0.108 54.111 54.000 0.006 0.000 0.842 226 D CB 0.456 41.278 40.800 0.036 0.000 0.934 226 D HN 0.012 nan 8.370 nan 0.000 0.511 227 A N 1.030 123.836 122.820 -0.024 0.000 2.279 227 A HA 0.354 4.674 4.320 -0.000 0.000 0.306 227 A C 0.106 177.694 177.584 0.007 0.000 1.300 227 A CA -0.526 51.505 52.037 -0.009 0.000 0.925 227 A CB 0.702 19.670 19.000 -0.053 0.000 1.152 227 A HN 0.068 nan 8.150 nan 0.000 0.544 228 V N 6.826 126.759 119.914 0.032 0.000 2.352 228 V HA 0.288 4.408 4.120 -0.000 0.000 0.253 228 V C -1.647 174.487 176.094 0.067 0.000 1.083 228 V CA -1.752 60.579 62.300 0.052 0.000 0.993 228 V CB 0.287 32.145 31.823 0.059 0.000 1.111 228 V HN 0.835 nan 8.190 nan 0.000 0.490 229 P HA 0.164 nan 4.420 nan 0.000 0.264 229 P C -0.217 177.142 177.300 0.099 0.000 1.193 229 P CA 0.091 63.238 63.100 0.079 0.000 0.763 229 P CB 0.741 32.493 31.700 0.086 0.000 0.810 230 I N 3.285 123.897 120.570 0.070 0.000 2.428 230 I HA 0.161 4.331 4.170 -0.000 0.000 0.289 230 I C 0.980 177.116 176.117 0.032 0.000 1.019 230 I CA -0.784 60.551 61.300 0.058 0.000 1.351 230 I CB 0.624 38.654 38.000 0.051 0.000 1.412 230 I HN 0.215 nan 8.210 nan 0.000 0.513 231 L N 7.798 129.019 121.223 -0.003 0.000 2.350 231 L HA 0.351 4.691 4.340 -0.000 0.000 0.275 231 L C -1.737 175.108 176.870 -0.042 0.000 1.099 231 L CA -1.675 53.126 54.840 -0.064 0.000 0.808 231 L CB 0.711 42.653 42.059 -0.194 0.000 1.149 231 L HN 0.438 nan 8.230 nan 0.000 0.442 232 P HA 0.032 nan 4.420 nan 0.000 0.267 232 P C -0.651 176.637 177.300 -0.020 0.000 1.209 232 P CA -0.436 62.655 63.100 -0.015 0.000 0.763 232 P CB 0.588 32.282 31.700 -0.010 0.000 0.816 233 R N 3.037 123.542 120.500 0.008 0.000 2.638 233 R HA 0.064 4.404 4.340 -0.000 0.000 0.268 233 R C -0.800 175.524 176.300 0.039 0.000 1.006 233 R CA 0.229 56.345 56.100 0.026 0.000 1.088 233 R CB -0.081 30.251 30.300 0.053 0.000 0.950 233 R HN 0.483 nan 8.270 nan 0.000 0.419 234 C N 5.173 124.505 119.300 0.052 0.000 2.295 234 C HA 0.378 4.838 4.460 -0.000 0.000 0.331 234 C C 0.221 175.369 174.990 0.264 0.000 1.280 234 C CA -0.581 58.502 59.018 0.107 0.000 1.746 234 C CB 0.465 28.184 27.740 -0.034 0.000 2.328 234 C HN 0.821 nan 8.230 nan 0.000 0.521 235 R N 3.221 123.879 120.500 0.264 0.000 2.254 235 R HA 0.346 4.686 4.340 -0.000 0.000 0.318 235 R C -0.811 175.688 176.300 0.332 0.000 1.031 235 R CA -0.343 55.916 56.100 0.265 0.000 0.905 235 R CB 0.498 30.887 30.300 0.149 0.000 1.050 235 R HN 0.664 nan 8.270 nan 0.000 0.456 236 F N 2.796 122.833 119.950 0.145 0.000 2.429 236 F HA 0.256 4.783 4.527 -0.000 0.000 0.348 236 F C -0.560 175.217 175.800 -0.039 0.000 1.109 236 F CA 0.568 58.555 58.000 -0.023 0.000 1.232 236 F CB 1.404 40.377 39.000 -0.044 0.000 1.157 236 F HN 0.413 nan 8.300 nan 0.000 0.564 237 T N 4.437 118.476 114.554 -0.859 0.000 3.031 237 T HA 0.386 4.736 4.350 -0.000 0.000 0.305 237 T C -0.132 174.134 174.700 -0.723 0.000 0.985 237 T CA -0.541 61.218 62.100 -0.568 0.000 1.008 237 T CB 1.122 69.804 68.868 -0.310 0.000 1.005 237 T HN 0.922 nan 8.240 nan 0.000 0.444 238 G N 2.727 111.261 108.800 -0.443 0.000 2.307 238 G HA2 0.468 4.428 3.960 -0.000 0.000 0.271 238 G HA3 0.468 4.428 3.960 -0.000 0.000 0.271 238 G C 0.211 174.902 174.900 -0.349 0.000 1.191 238 G CA 0.054 44.998 45.100 -0.259 0.000 1.024 238 G HN 0.922 nan 8.290 nan 0.000 0.441 239 S N 1.301 116.814 115.700 -0.312 0.000 2.724 239 S HA 0.780 5.250 4.470 -0.000 0.000 0.278 239 S C -0.958 173.558 174.600 -0.139 0.000 1.190 239 S CA -0.751 57.218 58.200 -0.385 0.000 0.860 239 S CB 1.886 64.904 63.200 -0.304 0.000 1.206 239 S HN 0.967 nan 8.310 nan 0.000 0.507 240 E N -0.265 119.862 120.200 -0.122 0.000 2.392 240 E HA 0.760 5.110 4.350 -0.000 0.000 0.279 240 E C -1.579 174.985 176.600 -0.061 0.000 0.964 240 E CA -1.080 55.315 56.400 -0.008 0.000 0.777 240 E CB 1.945 31.728 29.700 0.138 0.000 1.249 240 E HN 0.807 nan 8.360 nan 0.000 0.449 241 I N 1.107 121.640 120.570 -0.061 0.000 2.534 241 I HA 0.479 4.649 4.170 -0.000 0.000 0.288 241 I C -1.474 174.596 176.117 -0.077 0.000 1.077 241 I CA -0.824 60.406 61.300 -0.117 0.000 1.051 241 I CB 1.304 39.173 38.000 -0.217 0.000 1.234 241 I HN 0.569 nan 8.210 nan 0.000 0.425 242 R N 6.479 126.939 120.500 -0.067 0.000 2.388 242 R HA 0.598 4.938 4.340 -0.000 0.000 0.314 242 R C -0.840 175.451 176.300 -0.014 0.000 0.959 242 R CA -0.732 55.360 56.100 -0.014 0.000 0.851 242 R CB 1.958 32.263 30.300 0.008 0.000 1.168 242 R HN 0.648 nan 8.270 nan 0.000 0.472 243 A N 4.075 126.917 122.820 0.037 0.000 2.478 243 A HA 0.275 4.595 4.320 -0.000 0.000 0.327 243 A C -0.013 177.621 177.584 0.084 0.000 1.431 243 A CA -0.495 51.588 52.037 0.076 0.000 1.014 243 A CB 0.183 19.322 19.000 0.231 0.000 1.143 243 A HN 0.691 nan 8.150 nan 0.000 0.532 244 R N 1.916 122.450 120.500 0.056 0.000 2.312 244 R HA 0.437 4.777 4.340 -0.000 0.000 0.311 244 R C -1.594 174.739 176.300 0.055 0.000 1.004 244 R CA -0.259 55.875 56.100 0.056 0.000 0.902 244 R CB 0.774 31.100 30.300 0.042 0.000 1.073 244 R HN 0.593 nan 8.270 nan 0.000 0.457 245 D N 2.763 123.198 120.400 0.059 0.000 2.319 245 D HA 0.104 4.744 4.640 -0.000 0.000 0.237 245 D C -0.584 175.747 176.300 0.052 0.000 1.353 245 D CA -0.399 53.632 54.000 0.052 0.000 0.992 245 D CB 1.132 41.965 40.800 0.055 0.000 1.368 245 D HN 0.497 nan 8.370 nan 0.000 0.564 246 D N 1.824 122.251 120.400 0.045 0.000 2.378 246 D HA -0.022 4.617 4.640 -0.000 0.000 0.222 246 D C 1.621 177.946 176.300 0.042 0.000 0.980 246 D CA 0.470 54.496 54.000 0.044 0.000 0.907 246 D CB 0.351 41.172 40.800 0.036 0.000 0.899 246 D HN 0.489 nan 8.370 nan 0.000 0.527 247 A N 0.118 122.962 122.820 0.039 0.000 2.208 247 A HA 0.052 4.372 4.320 -0.000 0.000 0.209 247 A C 1.109 178.716 177.584 0.039 0.000 1.161 247 A CA -0.001 52.057 52.037 0.035 0.000 0.782 247 A CB 0.038 19.057 19.000 0.031 0.000 0.816 247 A HN 0.112 nan 8.150 nan 0.000 0.477 248 L N 0.694 121.946 121.223 0.048 0.000 2.417 248 L HA 0.139 4.479 4.340 -0.000 0.000 0.268 248 L C -0.798 176.106 176.870 0.055 0.000 1.158 248 L CA -1.057 53.816 54.840 0.055 0.000 0.819 248 L CB 0.796 42.899 42.059 0.073 0.000 1.112 248 L HN 0.169 nan 8.230 nan 0.000 0.458 249 P HA -0.083 nan 4.420 nan 0.000 0.214 249 P C 0.237 177.565 177.300 0.047 0.000 1.162 249 P CA 1.239 64.363 63.100 0.041 0.000 0.879 249 P CB 0.238 31.951 31.700 0.022 0.000 0.786 250 V N -4.198 115.742 119.914 0.043 0.000 3.074 250 V HA 0.893 5.013 4.120 -0.000 0.000 0.314 250 V C -0.626 175.528 176.094 0.099 0.000 1.117 250 V CA -1.324 61.003 62.300 0.045 0.000 1.014 250 V CB 1.345 33.116 31.823 -0.087 0.000 1.057 250 V HN 0.242 nan 8.190 nan 0.000 0.438 251 A N 1.529 124.410 122.820 0.102 0.000 2.306 251 A HA 0.797 5.117 4.320 -0.000 0.000 0.330 251 A C -0.428 177.204 177.584 0.080 0.000 1.146 251 A CA -0.644 51.476 52.037 0.139 0.000 0.827 251 A CB 0.728 19.810 19.000 0.137 0.000 1.178 251 A HN 1.047 nan 8.150 nan 0.000 0.490 252 H N 0.131 119.253 119.070 0.086 0.000 2.495 252 H HA 0.583 5.139 4.556 -0.000 0.000 0.348 252 H C -1.416 173.881 175.328 -0.052 0.000 1.113 252 H CA -0.361 55.727 56.048 0.066 0.000 1.195 252 H CB 1.977 31.839 29.762 0.166 0.000 1.521 252 H HN 0.368 nan 8.280 nan 0.000 0.509 253 V N 2.031 121.820 119.914 -0.208 0.000 2.623 253 V HA 0.519 4.639 4.120 -0.000 0.000 0.304 253 V C -0.630 175.211 176.094 -0.421 0.000 1.054 253 V CA -0.743 61.304 62.300 -0.422 0.000 0.882 253 V CB 1.676 33.025 31.823 -0.790 0.000 1.002 253 V HN 0.903 nan 8.190 nan 0.000 0.424 254 A N 5.044 127.716 122.820 -0.247 0.000 2.343 254 A HA 0.937 5.257 4.320 -0.000 0.000 0.308 254 A C -1.501 175.901 177.584 -0.303 0.000 1.092 254 A CA -0.470 51.417 52.037 -0.251 0.000 0.751 254 A CB 1.494 20.294 19.000 -0.333 0.000 1.203 254 A HN 0.826 nan 8.150 nan 0.000 0.452 255 L N 2.101 123.011 121.223 -0.523 0.000 2.386 255 L HA 0.943 5.283 4.340 -0.000 0.000 0.271 255 L C -0.187 176.488 176.870 -0.324 0.000 0.993 255 L CA 0.204 54.747 54.840 -0.495 0.000 0.819 255 L CB 1.927 43.495 42.059 -0.818 0.000 1.294 255 L HN 1.268 nan 8.230 nan 0.000 0.414 256 A N 3.333 126.183 122.820 0.049 0.000 2.612 256 A HA 0.778 5.098 4.320 -0.000 0.000 0.293 256 A C -1.425 176.365 177.584 0.344 0.000 1.075 256 A CA -0.155 52.048 52.037 0.276 0.000 0.680 256 A CB 1.423 20.623 19.000 0.333 0.000 1.279 256 A HN 1.085 nan 8.150 nan 0.000 0.411 257 V N -1.438 118.620 119.914 0.239 0.000 3.096 257 V HA 0.730 4.850 4.120 -0.000 0.000 0.319 257 V C 0.173 176.023 176.094 -0.407 0.000 1.103 257 V CA -0.819 61.490 62.300 0.015 0.000 1.016 257 V CB 1.505 33.291 31.823 -0.062 0.000 1.090 257 V HN 0.989 nan 8.190 nan 0.000 0.449 258 E N 0.677 120.302 120.200 -0.959 0.000 2.360 258 E HA 0.473 4.823 4.350 -0.000 0.000 0.269 258 E C 0.193 176.627 176.600 -0.277 0.000 1.022 258 E CA 0.169 56.009 56.400 -0.933 0.000 0.887 258 E CB 1.149 30.213 29.700 -1.060 0.000 0.990 258 E HN 1.087 nan 8.360 nan 0.000 0.426 259 G N 3.502 112.205 108.800 -0.161 0.000 2.462 259 G HA2 0.254 4.214 3.960 -0.000 0.000 0.319 259 G HA3 0.254 4.214 3.960 -0.000 0.000 0.319 259 G C -1.743 173.126 174.900 -0.052 0.000 1.171 259 G CA -1.014 44.005 45.100 -0.136 0.000 0.920 259 G HN 0.443 nan 8.290 nan 0.000 0.499 260 P HA 0.104 nan 4.420 nan 0.000 0.216 260 P C 0.826 178.142 177.300 0.027 0.000 1.153 260 P CA 1.494 64.623 63.100 0.048 0.000 0.844 260 P CB 0.283 32.007 31.700 0.040 0.000 0.787 261 G N -1.392 107.368 108.800 -0.067 0.000 2.592 261 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.685 261 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.685 261 G C -0.042 174.853 174.900 -0.009 0.000 1.278 261 G CA -0.418 44.644 45.100 -0.063 0.000 0.822 261 G HN -0.014 nan 8.290 nan 0.000 0.652 262 W N 1.005 122.370 121.300 0.108 0.000 2.256 262 W HA -0.213 4.447 4.660 -0.000 0.000 0.341 262 W C 2.984 179.678 176.519 0.291 0.000 1.372 262 W CA 3.435 60.846 57.345 0.110 0.000 1.342 262 W CB -0.718 28.681 29.460 -0.102 0.000 1.107 262 W HN 1.235 nan 8.180 nan 0.000 0.474 263 A N -0.105 122.990 122.820 0.459 0.000 1.870 263 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 263 A C 1.084 178.846 177.584 0.297 0.000 1.224 263 A CA 1.793 54.052 52.037 0.369 0.000 0.650 263 A CB -1.271 17.876 19.000 0.246 0.000 0.836 263 A HN 0.232 nan 8.150 nan 0.000 0.454 264 D N 0.117 120.647 120.400 0.216 0.000 2.662 264 D HA 0.030 4.670 4.640 -0.000 0.000 0.237 264 D C -1.546 174.853 176.300 0.165 0.000 1.154 264 D CA -0.756 53.343 54.000 0.164 0.000 0.861 264 D CB 0.745 41.623 40.800 0.130 0.000 1.146 264 D HN 0.091 nan 8.370 nan 0.000 0.518 265 P HA -0.117 nan 4.420 nan 0.000 0.221 265 P C 0.696 178.063 177.300 0.112 0.000 1.145 265 P CA 0.686 63.871 63.100 0.142 0.000 0.795 265 P CB 0.319 32.086 31.700 0.112 0.000 0.775 266 D N -1.068 119.381 120.400 0.082 0.000 2.218 266 D HA -0.138 4.502 4.640 -0.000 0.000 0.204 266 D C 1.620 177.891 176.300 -0.048 0.000 0.976 266 D CA 0.731 54.748 54.000 0.027 0.000 0.853 266 D CB -0.775 40.056 40.800 0.050 0.000 0.939 266 D HN 0.162 nan 8.370 nan 0.000 0.481 267 N N 0.654 119.333 118.700 -0.035 0.000 2.184 267 N HA -0.133 4.607 4.740 -0.000 0.000 0.190 267 N C 1.956 177.465 175.510 -0.002 0.000 1.011 267 N CA 0.530 53.533 53.050 -0.078 0.000 0.867 267 N CB -0.118 38.404 38.487 0.058 0.000 0.993 267 N HN 0.142 nan 8.380 nan 0.000 0.433 268 V N 0.914 120.872 119.914 0.073 0.000 2.223 268 V HA -0.207 3.913 4.120 -0.000 0.000 0.244 268 V C 2.548 178.678 176.094 0.059 0.000 1.045 268 V CA 1.429 63.772 62.300 0.071 0.000 1.000 268 V CB -0.822 31.046 31.823 0.075 0.000 0.635 268 V HN 0.031 nan 8.190 nan 0.000 0.445 269 V N 0.054 119.989 119.914 0.035 0.000 2.250 269 V HA -0.339 3.781 4.120 -0.000 0.000 0.250 269 V C 2.417 178.521 176.094 0.016 0.000 1.060 269 V CA 2.333 64.650 62.300 0.028 0.000 1.030 269 V CB -0.871 30.961 31.823 0.016 0.000 0.643 269 V HN 0.440 nan 8.190 nan 0.000 0.445 270 L N -0.720 120.468 121.223 -0.058 0.000 2.034 270 L HA -0.326 4.014 4.340 -0.000 0.000 0.217 270 L C 2.567 179.471 176.870 0.057 0.000 1.077 270 L CA 2.454 57.279 54.840 -0.026 0.000 0.769 270 L CB -0.876 41.090 42.059 -0.154 0.000 0.890 270 L HN 0.463 nan 8.230 nan 0.000 0.435 271 H N -1.644 117.476 119.070 0.082 0.000 2.387 271 H HA -0.141 4.415 4.556 -0.000 0.000 0.299 271 H C 2.250 177.619 175.328 0.067 0.000 1.090 271 H CA 1.311 57.391 56.048 0.053 0.000 1.332 271 H CB 0.034 29.783 29.762 -0.022 0.000 1.386 271 H HN 0.058 nan 8.280 nan 0.000 0.516 272 V N 0.842 120.857 119.914 0.168 0.000 2.287 272 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 272 V C 2.602 178.779 176.094 0.138 0.000 1.053 272 V CA 1.687 64.064 62.300 0.129 0.000 1.027 272 V CB -1.017 30.860 31.823 0.091 0.000 0.646 272 V HN 0.588 nan 8.190 nan 0.000 0.447 273 A N 0.259 123.162 122.820 0.138 0.000 1.849 273 A HA -0.340 3.980 4.320 -0.000 0.000 0.217 273 A C 2.075 179.774 177.584 0.190 0.000 1.202 273 A CA 2.528 54.661 52.037 0.159 0.000 0.629 273 A CB -1.131 17.978 19.000 0.183 0.000 0.834 273 A HN 0.661 nan 8.150 nan 0.000 0.447 274 N N -0.232 118.589 118.700 0.201 0.000 2.184 274 N HA -0.179 4.561 4.740 -0.000 0.000 0.190 274 N C 1.807 177.425 175.510 0.180 0.000 1.011 274 N CA 0.974 54.118 53.050 0.155 0.000 0.867 274 N CB -0.217 38.321 38.487 0.085 0.000 0.993 274 N HN 0.551 nan 8.380 nan 0.000 0.433 275 A N 0.769 123.708 122.820 0.198 0.000 2.015 275 A HA -0.054 4.266 4.320 -0.000 0.000 0.219 275 A C 2.021 179.689 177.584 0.140 0.000 1.163 275 A CA 0.769 52.942 52.037 0.227 0.000 0.646 275 A CB -0.356 18.807 19.000 0.271 0.000 0.806 275 A HN 0.222 nan 8.150 nan 0.000 0.448 276 I N -0.525 120.120 120.570 0.126 0.000 2.315 276 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 276 I C 2.073 178.240 176.117 0.084 0.000 1.117 276 I CA 1.193 62.547 61.300 0.090 0.000 1.404 276 I CB -0.221 37.832 38.000 0.088 0.000 1.071 276 I HN 0.273 nan 8.210 nan 0.000 0.419 277 I N 0.068 120.709 120.570 0.117 0.000 2.716 277 I HA 0.037 4.207 4.170 -0.000 0.000 0.259 277 I C 1.757 177.991 176.117 0.195 0.000 1.172 277 I CA 0.539 61.908 61.300 0.115 0.000 1.478 277 I CB -0.731 37.335 38.000 0.110 0.000 1.104 277 I HN 0.398 nan 8.210 nan 0.000 0.439 278 G N 2.423 111.326 108.800 0.171 0.000 2.602 278 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.306 278 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.306 278 G C 0.166 175.183 174.900 0.195 0.000 1.301 278 G CA 0.672 45.859 45.100 0.144 0.000 0.974 278 G HN 0.595 nan 8.290 nan 0.000 0.547 279 R N -2.248 118.204 120.500 -0.079 0.000 2.795 279 R HA 0.786 5.126 4.340 -0.000 0.000 0.268 279 R C -1.182 174.501 176.300 -1.028 0.000 1.041 279 R CA -0.991 54.777 56.100 -0.553 0.000 0.927 279 R CB 1.595 31.787 30.300 -0.180 0.000 1.235 279 R HN 1.527 nan 8.270 nan 0.000 0.463 280 Y N 0.421 119.800 120.300 -1.535 0.000 2.620 280 Y HA 0.383 4.933 4.550 -0.000 0.000 0.331 280 Y C -2.458 172.888 175.900 -0.923 0.000 1.173 280 Y CA -0.648 56.490 58.100 -1.604 0.000 1.076 280 Y CB 2.137 39.857 38.460 -1.234 0.000 1.336 280 Y HN 1.036 nan 8.280 nan 0.000 0.459 281 D N 2.254 121.569 120.400 -1.808 0.000 2.736 281 D HA 0.304 4.944 4.640 -0.000 0.000 0.223 281 D C -0.304 175.441 176.300 -0.925 0.000 1.231 281 D CA -0.817 52.677 54.000 -0.843 0.000 0.818 281 D CB 1.483 42.204 40.800 -0.132 0.000 1.587 281 D HN 0.587 nan 8.370 nan 0.000 0.463 282 R N -0.297 119.955 120.500 -0.413 0.000 2.407 282 R HA -0.105 4.235 4.340 -0.000 0.000 0.241 282 R C 1.024 177.300 176.300 -0.041 0.000 1.180 282 R CA 1.815 57.835 56.100 -0.132 0.000 1.048 282 R CB -0.451 29.862 30.300 0.022 0.000 0.847 282 R HN 0.691 nan 8.270 nan 0.000 0.488 283 T N -3.043 111.501 114.554 -0.017 0.000 3.176 283 T HA 0.170 4.520 4.350 -0.000 0.000 0.263 283 T C -0.003 174.715 174.700 0.030 0.000 1.021 283 T CA -0.524 61.585 62.100 0.015 0.000 0.905 283 T CB -0.027 68.826 68.868 -0.025 0.000 1.057 283 T HN -0.160 nan 8.240 nan 0.000 0.558 284 F N 1.910 121.748 119.950 -0.186 0.000 2.445 284 F HA 0.572 5.099 4.527 -0.000 0.000 0.359 284 F C 1.698 177.501 175.800 0.005 0.000 1.101 284 F CA -0.743 57.204 58.000 -0.089 0.000 1.177 284 F CB 0.981 39.936 39.000 -0.075 0.000 1.110 284 F HN 0.210 nan 8.300 nan 0.000 0.522 285 G N 2.246 111.098 108.800 0.087 0.000 2.484 285 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.218 285 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.218 285 G C 1.752 176.720 174.900 0.113 0.000 1.130 285 G CA 0.634 45.780 45.100 0.076 0.000 0.784 285 G HN 0.880 nan 8.290 nan 0.000 0.543 286 G N 0.464 109.358 108.800 0.157 0.000 2.448 286 G HA2 0.260 4.220 3.960 -0.000 0.000 0.219 286 G HA3 0.260 4.220 3.960 -0.000 0.000 0.219 286 G C 1.456 176.435 174.900 0.132 0.000 1.127 286 G CA 0.790 45.983 45.100 0.154 0.000 0.766 286 G HN 1.065 nan 8.290 nan 0.000 0.552 287 G N 1.301 110.197 108.800 0.161 0.000 2.661 287 G HA2 -0.461 3.498 3.960 -0.000 0.000 0.327 287 G HA3 -0.461 3.498 3.960 -0.000 0.000 0.327 287 G C 1.302 176.169 174.900 -0.055 0.000 1.320 287 G CA 1.576 46.725 45.100 0.082 0.000 0.997 287 G HN 0.960 nan 8.290 nan 0.000 0.543 288 K N 0.010 120.296 120.400 -0.191 0.000 2.442 288 K HA -0.077 4.243 4.320 -0.000 0.000 0.199 288 K C 1.769 178.194 176.600 -0.290 0.000 1.044 288 K CA 2.257 58.368 56.287 -0.294 0.000 0.941 288 K CB -0.265 32.004 32.500 -0.384 0.000 0.759 288 K HN 0.755 nan 8.250 nan 0.000 0.472 289 H N 0.043 119.102 119.070 -0.018 0.000 2.586 289 H HA 0.268 4.824 4.556 -0.000 0.000 0.273 289 H C 0.018 175.344 175.328 -0.004 0.000 0.997 289 H CA -0.802 55.238 56.048 -0.013 0.000 1.177 289 H CB 0.308 30.069 29.762 -0.003 0.000 1.471 289 H HN -0.029 nan 8.280 nan 0.000 0.538 290 L N 0.815 122.092 121.223 0.089 0.000 2.554 290 L HA -0.133 4.207 4.340 -0.000 0.000 0.293 290 L C 1.234 178.128 176.870 0.039 0.000 1.252 290 L CA 0.074 54.957 54.840 0.071 0.000 0.862 290 L CB 0.670 42.761 42.059 0.054 0.000 1.113 290 L HN 0.269 nan 8.230 nan 0.000 0.510 291 S N 0.136 115.855 115.700 0.033 0.000 2.406 291 S HA -0.103 4.367 4.470 -0.000 0.000 0.228 291 S C 0.947 175.550 174.600 0.005 0.000 1.020 291 S CA 0.584 58.794 58.200 0.016 0.000 0.965 291 S CB 0.003 63.209 63.200 0.011 0.000 0.798 291 S HN 0.721 nan 8.310 nan 0.000 0.488 292 S N 1.714 117.418 115.700 0.007 0.000 2.506 292 S HA 0.115 4.585 4.470 -0.000 0.000 0.291 292 S C 1.143 175.737 174.600 -0.010 0.000 1.230 292 S CA -0.493 57.717 58.200 0.018 0.000 1.107 292 S CB 0.270 63.508 63.200 0.064 0.000 0.942 292 S HN 0.308 nan 8.310 nan 0.000 0.502 293 R N 3.047 123.528 120.500 -0.031 0.000 2.103 293 R HA -0.135 4.205 4.340 -0.000 0.000 0.242 293 R C 2.072 178.306 176.300 -0.110 0.000 1.142 293 R CA 1.641 57.700 56.100 -0.068 0.000 0.960 293 R CB -0.511 29.745 30.300 -0.073 0.000 0.858 293 R HN 0.638 nan 8.270 nan 0.000 0.439 294 L N 0.785 121.926 121.223 -0.136 0.000 2.083 294 L HA -0.093 4.247 4.340 -0.000 0.000 0.209 294 L C 2.215 179.013 176.870 -0.119 0.000 1.083 294 L CA 1.937 56.621 54.840 -0.260 0.000 0.752 294 L CB -0.687 41.030 42.059 -0.571 0.000 0.899 294 L HN 0.173 nan 8.230 nan 0.000 0.433 295 A N -0.620 122.236 122.820 0.061 0.000 1.898 295 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 295 A C 2.453 179.821 177.584 -0.361 0.000 1.181 295 A CA 1.688 53.655 52.037 -0.118 0.000 0.620 295 A CB -1.113 17.821 19.000 -0.110 0.000 0.819 295 A HN 0.563 nan 8.150 nan 0.000 0.442 296 A N 0.356 123.050 122.820 -0.210 0.000 1.841 296 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 296 A C 2.159 179.592 177.584 -0.251 0.000 1.199 296 A CA 1.708 53.619 52.037 -0.209 0.000 0.621 296 A CB -0.915 18.008 19.000 -0.129 0.000 0.835 296 A HN 0.511 nan 8.150 nan 0.000 0.445 297 L N -0.747 120.357 121.223 -0.198 0.000 2.042 297 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 297 L C 3.063 179.818 176.870 -0.192 0.000 1.076 297 L CA 1.248 55.996 54.840 -0.154 0.000 0.749 297 L CB -1.002 41.025 42.059 -0.052 0.000 0.893 297 L HN 0.451 nan 8.230 nan 0.000 0.432 298 A N 0.107 122.773 122.820 -0.257 0.000 1.927 298 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 298 A C 2.373 179.761 177.584 -0.326 0.000 1.185 298 A CA 2.312 54.174 52.037 -0.292 0.000 0.639 298 A CB -0.889 17.883 19.000 -0.380 0.000 0.820 298 A HN 0.235 nan 8.150 nan 0.000 0.451 299 V N -0.495 119.166 119.914 -0.422 0.000 2.302 299 V HA -0.208 3.912 4.120 -0.000 0.000 0.243 299 V C 2.489 178.427 176.094 -0.259 0.000 1.036 299 V CA 2.053 64.164 62.300 -0.314 0.000 1.020 299 V CB -0.701 30.939 31.823 -0.306 0.000 0.657 299 V HN 0.762 nan 8.190 nan 0.000 0.453 300 E N -0.220 119.776 120.200 -0.341 0.000 2.049 300 E HA -0.257 4.093 4.350 -0.000 0.000 0.198 300 E C 1.848 178.156 176.600 -0.487 0.000 1.007 300 E CA 1.681 57.806 56.400 -0.459 0.000 0.809 300 E CB -0.061 29.248 29.700 -0.653 0.000 0.749 300 E HN 0.709 nan 8.360 nan 0.000 0.450 301 H N 0.037 119.029 119.070 -0.130 0.000 2.529 301 H HA 0.130 4.686 4.556 -0.000 0.000 0.277 301 H C -0.085 175.171 175.328 -0.120 0.000 1.004 301 H CA 0.301 56.279 56.048 -0.116 0.000 1.167 301 H CB 0.611 30.302 29.762 -0.117 0.000 1.445 301 H HN 0.044 nan 8.280 nan 0.000 0.554 302 K N 0.962 121.323 120.400 -0.065 0.000 3.451 302 K HA -0.187 4.133 4.320 -0.000 0.000 0.273 302 K C 0.998 177.549 176.600 -0.082 0.000 0.944 302 K CA 0.131 56.370 56.287 -0.079 0.000 0.734 302 K CB -2.241 30.217 32.500 -0.070 0.000 1.437 302 K HN 0.400 nan 8.250 nan 0.000 0.454 303 L N -1.423 119.743 121.223 -0.096 0.000 2.095 303 L HA -0.056 4.284 4.340 -0.000 0.000 0.204 303 L C 1.439 178.223 176.870 -0.144 0.000 1.080 303 L CA 1.325 56.084 54.840 -0.135 0.000 0.759 303 L CB -0.027 41.920 42.059 -0.185 0.000 0.914 303 L HN 0.647 nan 8.230 nan 0.000 0.439 304 C N -4.585 114.667 119.300 -0.080 0.000 3.173 304 C HA 0.362 4.822 4.460 -0.000 0.000 0.310 304 C C 1.458 176.494 174.990 0.076 0.000 1.306 304 C CA -0.979 58.046 59.018 0.011 0.000 1.426 304 C CB 1.110 28.889 27.740 0.065 0.000 1.800 304 C HN 0.210 nan 8.230 nan 0.000 0.470 305 H N 1.043 120.164 119.070 0.085 0.000 2.470 305 H HA 0.121 4.677 4.556 -0.000 0.000 0.289 305 H C 0.943 176.291 175.328 0.034 0.000 1.033 305 H CA 1.911 57.997 56.048 0.064 0.000 1.331 305 H CB 0.366 30.144 29.762 0.027 0.000 1.414 305 H HN 0.949 nan 8.280 nan 0.000 0.545 306 S N -0.437 115.377 115.700 0.191 0.000 2.586 306 S HA 0.416 4.886 4.470 -0.000 0.000 0.277 306 S C -1.343 173.368 174.600 0.184 0.000 1.131 306 S CA -1.079 57.164 58.200 0.072 0.000 0.848 306 S CB 1.672 64.891 63.200 0.031 0.000 1.091 306 S HN 0.224 nan 8.310 nan 0.000 0.453 307 F N -0.433 119.564 119.950 0.079 0.000 2.654 307 F HA 0.862 5.389 4.527 -0.000 0.000 0.308 307 F C -1.601 174.272 175.800 0.121 0.000 1.108 307 F CA -0.740 57.321 58.000 0.103 0.000 0.957 307 F CB 1.291 40.341 39.000 0.083 0.000 1.309 307 F HN 0.996 nan 8.300 nan 0.000 0.446 308 Q N 1.017 121.175 119.800 0.596 0.000 2.391 308 Q HA 0.612 4.952 4.340 -0.000 0.000 0.279 308 Q C -1.635 174.646 176.000 0.468 0.000 1.028 308 Q CA -0.969 55.106 55.803 0.453 0.000 0.836 308 Q CB 2.348 31.320 28.738 0.391 0.000 1.414 308 Q HN 0.913 nan 8.270 nan 0.000 0.397 309 T N -0.399 114.355 114.554 0.333 0.000 2.928 309 T HA 0.812 5.162 4.350 -0.000 0.000 0.284 309 T C -0.309 174.480 174.700 0.149 0.000 1.008 309 T CA -0.588 61.590 62.100 0.130 0.000 1.057 309 T CB 0.534 69.465 68.868 0.105 0.000 1.018 309 T HN 0.608 nan 8.240 nan 0.000 0.493 310 F N -0.321 119.666 119.950 0.062 0.000 2.619 310 F HA 0.713 5.240 4.527 -0.000 0.000 0.308 310 F C -0.758 174.957 175.800 -0.142 0.000 1.097 310 F CA -1.250 56.774 58.000 0.040 0.000 0.953 310 F CB 1.717 40.821 39.000 0.174 0.000 1.287 310 F HN 0.546 nan 8.300 nan 0.000 0.446 311 N N 1.695 120.539 118.700 0.240 0.000 2.757 311 N HA 0.183 4.923 4.740 -0.000 0.000 0.296 311 N C -1.259 174.287 175.510 0.061 0.000 1.874 311 N CA -0.205 52.884 53.050 0.064 0.000 0.885 311 N CB 0.752 39.112 38.487 -0.211 0.000 1.242 311 N HN 0.714 nan 8.380 nan 0.000 0.488 312 T N 0.976 115.577 114.554 0.079 0.000 2.793 312 T HA 0.109 4.459 4.350 -0.000 0.000 0.289 312 T C 0.102 174.554 174.700 -0.415 0.000 0.956 312 T CA 0.604 62.606 62.100 -0.164 0.000 1.177 312 T CB 0.150 68.889 68.868 -0.216 0.000 0.897 312 T HN 0.200 nan 8.240 nan 0.000 0.533 313 S N 2.654 117.972 115.700 -0.638 0.000 2.651 313 S HA 0.705 5.175 4.470 -0.000 0.000 0.291 313 S C -0.871 173.183 174.600 -0.911 0.000 1.141 313 S CA -0.656 56.940 58.200 -1.006 0.000 1.027 313 S CB 0.917 63.026 63.200 -1.818 0.000 1.043 313 S HN 0.655 nan 8.310 nan 0.000 0.530 314 Y N -0.448 119.528 120.300 -0.540 0.000 2.677 314 Y HA 0.190 4.740 4.550 -0.000 0.000 0.334 314 Y C 1.768 177.692 175.900 0.040 0.000 1.154 314 Y CA -1.071 56.978 58.100 -0.086 0.000 1.070 314 Y CB 1.412 39.858 38.460 -0.024 0.000 1.294 314 Y HN 0.783 nan 8.280 nan 0.000 0.475 315 S N 0.064 116.053 115.700 0.482 0.000 2.369 315 S HA -0.263 4.207 4.470 -0.000 0.000 0.225 315 S C 0.872 175.616 174.600 0.240 0.000 1.043 315 S CA 2.289 60.724 58.200 0.391 0.000 1.074 315 S CB -0.444 62.895 63.200 0.232 0.000 0.962 315 S HN 0.850 nan 8.310 nan 0.000 0.433 316 D N -0.538 119.959 120.400 0.162 0.000 2.433 316 D HA 0.341 4.981 4.640 -0.000 0.000 0.211 316 D C 0.709 177.083 176.300 0.123 0.000 1.114 316 D CA 0.302 54.375 54.000 0.123 0.000 0.837 316 D CB 0.412 41.264 40.800 0.087 0.000 0.984 316 D HN 0.460 nan 8.370 nan 0.000 0.505 317 T N -1.985 112.655 114.554 0.144 0.000 2.611 317 T HA 0.672 5.022 4.350 -0.000 0.000 0.269 317 T C -1.134 173.634 174.700 0.113 0.000 1.032 317 T CA 0.130 62.332 62.100 0.170 0.000 1.178 317 T CB 1.184 70.220 68.868 0.280 0.000 1.651 317 T HN 0.407 nan 8.240 nan 0.000 0.456 318 G N -0.005 108.915 108.800 0.200 0.000 2.336 318 G HA2 0.439 4.399 3.960 -0.000 0.000 0.300 318 G HA3 0.439 4.399 3.960 -0.000 0.000 0.300 318 G C -2.447 172.510 174.900 0.095 0.000 1.375 318 G CA -0.740 44.369 45.100 0.016 0.000 0.885 318 G HN 0.725 nan 8.290 nan 0.000 0.599 319 L N 0.246 121.490 121.223 0.036 0.000 2.381 319 L HA 0.677 5.017 4.340 -0.000 0.000 0.274 319 L C -1.243 175.822 176.870 0.324 0.000 0.988 319 L CA -0.698 54.230 54.840 0.146 0.000 0.824 319 L CB 2.229 44.373 42.059 0.141 0.000 1.263 319 L HN 0.570 nan 8.230 nan 0.000 0.410 320 F N 2.685 122.702 119.950 0.112 0.000 2.477 320 F HA 0.804 5.331 4.527 -0.000 0.000 0.335 320 F C 0.198 176.020 175.800 0.036 0.000 1.130 320 F CA 0.044 58.068 58.000 0.040 0.000 0.948 320 F CB 1.599 40.500 39.000 -0.164 0.000 1.154 320 F HN 0.488 nan 8.300 nan 0.000 0.439 321 G N 4.154 112.617 108.800 -0.562 0.000 2.562 321 G HA2 0.481 4.441 3.960 -0.000 0.000 0.190 321 G HA3 0.481 4.441 3.960 -0.000 0.000 0.190 321 G C -1.784 172.589 174.900 -0.879 0.000 1.196 321 G CA -0.163 44.693 45.100 -0.407 0.000 0.986 321 G HN 0.903 nan 8.290 nan 0.000 0.512 322 F N -0.922 118.565 119.950 -0.771 0.000 2.678 322 F HA 0.803 5.330 4.527 -0.000 0.000 0.308 322 F C -1.297 174.468 175.800 -0.058 0.000 1.118 322 F CA -1.244 56.503 58.000 -0.423 0.000 0.959 322 F CB 1.691 40.478 39.000 -0.355 0.000 1.305 322 F HN 0.761 nan 8.300 nan 0.000 0.443 323 H N 2.578 121.851 119.070 0.339 0.000 2.782 323 H HA 0.627 5.183 4.556 -0.000 0.000 0.347 323 H C -2.215 173.323 175.328 0.349 0.000 1.038 323 H CA -0.848 55.327 56.048 0.212 0.000 1.255 323 H CB 2.082 32.007 29.762 0.271 0.000 1.623 323 H HN 0.778 nan 8.280 nan 0.000 0.525 324 F N 2.734 122.555 119.950 -0.215 0.000 2.588 324 F HA 0.638 5.165 4.527 -0.000 0.000 0.314 324 F C -1.843 173.724 175.800 -0.389 0.000 1.069 324 F CA -1.112 56.759 58.000 -0.216 0.000 0.931 324 F CB 0.847 39.844 39.000 -0.004 0.000 1.260 324 F HN 0.103 nan 8.300 nan 0.000 0.465 325 V N 2.167 122.074 119.914 -0.012 0.000 2.495 325 V HA 0.945 5.065 4.120 -0.000 0.000 0.298 325 V C -0.133 176.065 176.094 0.173 0.000 1.031 325 V CA -0.314 61.881 62.300 -0.175 0.000 0.871 325 V CB 0.642 32.271 31.823 -0.322 0.000 0.988 325 V HN 1.321 nan 8.190 nan 0.000 0.432 326 A N 3.021 125.968 122.820 0.211 0.000 2.602 326 A HA 0.694 5.014 4.320 -0.000 0.000 0.290 326 A C -1.149 176.584 177.584 0.248 0.000 1.114 326 A CA -0.788 51.416 52.037 0.278 0.000 0.683 326 A CB 1.242 20.332 19.000 0.150 0.000 1.281 326 A HN 0.686 nan 8.150 nan 0.000 0.416 327 D N 1.687 122.214 120.400 0.211 0.000 2.357 327 D HA 0.215 4.855 4.640 -0.000 0.000 0.242 327 D C -1.264 175.100 176.300 0.107 0.000 1.153 327 D CA -0.757 53.344 54.000 0.168 0.000 0.918 327 D CB 0.799 41.666 40.800 0.111 0.000 1.181 327 D HN 0.309 nan 8.370 nan 0.000 0.435 328 P HA -0.135 nan 4.420 nan 0.000 0.217 328 P C 1.146 178.476 177.300 0.051 0.000 1.148 328 P CA 1.035 64.179 63.100 0.073 0.000 0.828 328 P CB 0.336 32.073 31.700 0.062 0.000 0.783 329 L N -0.301 120.943 121.223 0.035 0.000 2.653 329 L HA 0.140 4.480 4.340 -0.000 0.000 0.231 329 L C 1.405 178.268 176.870 -0.011 0.000 1.153 329 L CA 0.423 55.268 54.840 0.010 0.000 0.933 329 L CB -0.283 41.778 42.059 0.003 0.000 1.175 329 L HN 0.074 nan 8.230 nan 0.000 0.473 330 S N -2.992 112.702 115.700 -0.010 0.000 2.787 330 S HA 0.225 4.695 4.470 -0.000 0.000 0.255 330 S C 1.371 175.929 174.600 -0.069 0.000 1.051 330 S CA -0.411 57.758 58.200 -0.052 0.000 1.124 330 S CB -0.059 63.102 63.200 -0.066 0.000 1.104 330 S HN 0.211 nan 8.310 nan 0.000 0.623 331 I N 2.259 122.830 120.570 0.001 0.000 2.118 331 I HA -0.228 3.942 4.170 -0.000 0.000 0.241 331 I C 2.520 178.636 176.117 -0.001 0.000 1.070 331 I CA 2.121 63.458 61.300 0.061 0.000 1.327 331 I CB -0.643 37.451 38.000 0.157 0.000 1.034 331 I HN 0.297 nan 8.210 nan 0.000 0.405 332 D N 1.193 121.594 120.400 0.000 0.000 2.092 332 D HA -0.223 4.417 4.640 -0.000 0.000 0.193 332 D C 1.843 178.121 176.300 -0.038 0.000 0.994 332 D CA 1.671 55.666 54.000 -0.009 0.000 0.828 332 D CB -0.042 40.739 40.800 -0.032 0.000 0.963 332 D HN 0.256 nan 8.370 nan 0.000 0.450 333 D N -0.520 119.824 120.400 -0.094 0.000 2.117 333 D HA -0.173 4.467 4.640 -0.000 0.000 0.197 333 D C 1.991 178.231 176.300 -0.100 0.000 0.987 333 D CA 0.741 54.682 54.000 -0.098 0.000 0.829 333 D CB -0.308 40.397 40.800 -0.159 0.000 0.961 333 D HN 0.260 nan 8.370 nan 0.000 0.460 334 M N 0.681 120.129 119.600 -0.254 0.000 2.065 334 M HA -0.186 4.294 4.480 -0.000 0.000 0.259 334 M C 2.162 178.135 176.300 -0.544 0.000 1.071 334 M CA 1.404 56.394 55.300 -0.517 0.000 1.109 334 M CB -0.559 31.512 32.600 -0.882 0.000 1.313 334 M HN -0.020 nan 8.290 nan 0.000 0.408 335 M N -0.310 119.065 119.600 -0.375 0.000 2.082 335 M HA -0.194 4.286 4.480 -0.000 0.000 0.258 335 M C 1.941 178.181 176.300 -0.099 0.000 1.069 335 M CA 1.958 57.233 55.300 -0.042 0.000 1.102 335 M CB -1.018 31.710 32.600 0.214 0.000 1.336 335 M HN 0.430 nan 8.290 nan 0.000 0.404 336 F N 0.263 120.104 119.950 -0.181 0.000 2.065 336 F HA -0.295 4.232 4.527 -0.000 0.000 0.298 336 F C 2.179 177.849 175.800 -0.217 0.000 1.112 336 F CA 2.237 60.136 58.000 -0.170 0.000 1.212 336 F CB -0.978 37.927 39.000 -0.158 0.000 0.975 336 F HN 0.310 nan 8.300 nan 0.000 0.476 337 C N 0.608 119.722 119.300 -0.310 0.000 2.425 337 C HA -0.038 4.422 4.460 -0.000 0.000 0.277 337 C C 3.131 177.806 174.990 -0.524 0.000 1.280 337 C CA 0.887 59.654 59.018 -0.419 0.000 1.744 337 C CB -1.937 25.652 27.740 -0.251 0.000 1.989 337 C HN 0.683 nan 8.230 nan 0.000 0.491 338 A N 0.436 122.889 122.820 -0.612 0.000 1.835 338 A HA -0.240 4.080 4.320 -0.000 0.000 0.215 338 A C 2.108 179.251 177.584 -0.735 0.000 1.199 338 A CA 1.660 53.167 52.037 -0.882 0.000 0.615 338 A CB -0.844 17.405 19.000 -1.252 0.000 0.838 338 A HN 0.701 nan 8.150 nan 0.000 0.444 339 Q N -0.782 118.712 119.800 -0.509 0.000 2.133 339 Q HA -0.200 4.140 4.340 -0.000 0.000 0.208 339 Q C 2.182 178.060 176.000 -0.204 0.000 0.991 339 Q CA 1.399 57.057 55.803 -0.242 0.000 0.867 339 Q CB -0.599 28.063 28.738 -0.127 0.000 0.911 339 Q HN 0.721 nan 8.270 nan 0.000 0.417 340 G N 1.343 109.904 108.800 -0.397 0.000 2.476 340 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.218 340 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.218 340 G C 1.260 176.047 174.900 -0.188 0.000 1.164 340 G CA 0.918 45.801 45.100 -0.362 0.000 0.768 340 G HN 0.240 nan 8.290 nan 0.000 0.560 341 E N -0.032 120.035 120.200 -0.221 0.000 2.085 341 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 341 E C 2.165 178.825 176.600 0.101 0.000 0.994 341 E CA 0.718 57.053 56.400 -0.110 0.000 0.801 341 E CB -0.359 29.213 29.700 -0.212 0.000 0.743 341 E HN 0.599 nan 8.360 nan 0.000 0.453 342 W N 0.806 122.049 121.300 -0.095 0.000 2.333 342 W HA -0.115 4.545 4.660 -0.000 0.000 0.316 342 W C 2.238 178.775 176.519 0.030 0.000 1.215 342 W CA 0.898 58.255 57.345 0.020 0.000 1.278 342 W CB -0.743 28.771 29.460 0.090 0.000 1.154 342 W HN 0.090 nan 8.180 nan 0.000 0.486 343 M N -0.392 119.359 119.600 0.251 0.000 2.202 343 M HA -0.175 4.305 4.480 -0.000 0.000 0.262 343 M C 2.042 178.410 176.300 0.112 0.000 1.063 343 M CA 1.412 56.818 55.300 0.176 0.000 1.097 343 M CB -1.483 31.181 32.600 0.106 0.000 1.382 343 M HN 0.073 nan 8.290 nan 0.000 0.413 344 R N 0.533 121.068 120.500 0.059 0.000 2.115 344 R HA -0.098 4.242 4.340 -0.000 0.000 0.230 344 R C 2.121 178.447 176.300 0.043 0.000 1.111 344 R CA 0.997 57.108 56.100 0.019 0.000 0.976 344 R CB -0.240 30.050 30.300 -0.016 0.000 0.870 344 R HN 0.351 nan 8.270 nan 0.000 0.445 345 L N 0.095 121.365 121.223 0.078 0.000 1.989 345 L HA -0.270 4.070 4.340 -0.000 0.000 0.211 345 L C 2.645 179.540 176.870 0.041 0.000 1.071 345 L CA 1.537 56.417 54.840 0.067 0.000 0.749 345 L CB -0.413 41.698 42.059 0.087 0.000 0.890 345 L HN 0.337 nan 8.230 nan 0.000 0.431 346 C N -1.388 117.947 119.300 0.058 0.000 2.437 346 C HA -0.057 4.403 4.460 -0.000 0.000 0.283 346 C C 2.627 177.628 174.990 0.019 0.000 1.424 346 C CA 1.036 60.081 59.018 0.044 0.000 1.782 346 C CB -1.404 26.411 27.740 0.126 0.000 1.833 346 C HN 0.702 nan 8.230 nan 0.000 0.532 347 T N -2.471 112.103 114.554 0.033 0.000 2.987 347 T HA 0.069 4.419 4.350 -0.000 0.000 0.248 347 T C 1.149 175.844 174.700 -0.007 0.000 0.997 347 T CA 0.973 63.078 62.100 0.008 0.000 1.013 347 T CB -0.270 68.608 68.868 0.017 0.000 1.077 347 T HN 0.490 nan 8.240 nan 0.000 0.483 348 S N 0.577 116.273 115.700 -0.006 0.000 3.009 348 S HA 0.273 4.743 4.470 -0.000 0.000 0.254 348 S C 0.160 174.757 174.600 -0.005 0.000 1.004 348 S CA -0.494 57.698 58.200 -0.013 0.000 1.119 348 S CB -0.243 62.938 63.200 -0.031 0.000 1.075 348 S HN 0.299 nan 8.310 nan 0.000 0.618 349 T N 4.321 118.878 114.554 0.006 0.000 2.923 349 T HA 0.213 4.563 4.350 -0.000 0.000 0.304 349 T C 0.436 175.141 174.700 0.009 0.000 1.044 349 T CA 0.752 62.859 62.100 0.013 0.000 1.141 349 T CB 0.343 69.224 68.868 0.022 0.000 1.023 349 T HN 0.549 nan 8.240 nan 0.000 0.533 350 T N 2.587 117.147 114.554 0.010 0.000 2.944 350 T HA 0.287 4.637 4.350 -0.000 0.000 0.284 350 T C 1.295 176.003 174.700 0.014 0.000 1.010 350 T CA -1.060 61.045 62.100 0.008 0.000 1.025 350 T CB 1.297 70.168 68.868 0.005 0.000 1.079 350 T HN 0.438 nan 8.240 nan 0.000 0.516 351 E N 0.913 121.121 120.200 0.013 0.000 2.150 351 E HA -0.067 4.283 4.350 -0.000 0.000 0.193 351 E C 2.354 178.966 176.600 0.019 0.000 0.985 351 E CA 0.820 57.231 56.400 0.018 0.000 0.814 351 E CB -0.366 29.343 29.700 0.015 0.000 0.752 351 E HN 0.594 nan 8.360 nan 0.000 0.466 352 S N 1.454 117.163 115.700 0.015 0.000 2.370 352 S HA -0.179 4.291 4.470 -0.000 0.000 0.226 352 S C 1.837 176.449 174.600 0.019 0.000 1.033 352 S CA 1.243 59.451 58.200 0.014 0.000 1.011 352 S CB -0.206 62.999 63.200 0.009 0.000 0.852 352 S HN 0.366 nan 8.310 nan 0.000 0.457 353 E N 0.971 121.183 120.200 0.021 0.000 2.028 353 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 353 E C 2.492 179.115 176.600 0.039 0.000 0.988 353 E CA 1.476 57.892 56.400 0.027 0.000 0.799 353 E CB -0.581 29.135 29.700 0.027 0.000 0.755 353 E HN 0.556 nan 8.360 nan 0.000 0.447 354 V N 0.719 120.656 119.914 0.039 0.000 2.287 354 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 354 V C 2.382 178.505 176.094 0.049 0.000 1.053 354 V CA 1.929 64.257 62.300 0.048 0.000 1.027 354 V CB -0.703 31.146 31.823 0.043 0.000 0.646 354 V HN 0.104 nan 8.190 nan 0.000 0.447 355 K N 0.693 121.116 120.400 0.039 0.000 2.059 355 K HA -0.299 4.021 4.320 -0.000 0.000 0.212 355 K C 2.526 179.151 176.600 0.041 0.000 1.050 355 K CA 2.553 58.862 56.287 0.037 0.000 0.927 355 K CB -0.374 32.142 32.500 0.027 0.000 0.714 355 K HN 0.603 nan 8.250 nan 0.000 0.447 356 R N -0.110 120.414 120.500 0.041 0.000 2.066 356 R HA -0.073 4.267 4.340 -0.000 0.000 0.232 356 R C 2.286 178.633 176.300 0.078 0.000 1.131 356 R CA 1.277 57.406 56.100 0.048 0.000 0.955 356 R CB -0.336 29.985 30.300 0.036 0.000 0.851 356 R HN 0.259 nan 8.270 nan 0.000 0.432 357 A N 1.380 124.249 122.820 0.082 0.000 1.948 357 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 357 A C 1.981 179.640 177.584 0.125 0.000 1.177 357 A CA 1.815 53.923 52.037 0.118 0.000 0.636 357 A CB -0.342 18.720 19.000 0.103 0.000 0.815 357 A HN 0.375 nan 8.150 nan 0.000 0.449 358 K N -0.278 120.174 120.400 0.087 0.000 2.002 358 K HA -0.116 4.204 4.320 -0.000 0.000 0.209 358 K C 1.757 178.392 176.600 0.059 0.000 1.048 358 K CA 1.403 57.732 56.287 0.069 0.000 0.930 358 K CB -0.256 32.280 32.500 0.060 0.000 0.714 358 K HN 0.414 nan 8.250 nan 0.000 0.438 359 N N 0.521 119.255 118.700 0.056 0.000 2.205 359 N HA -0.189 4.551 4.740 -0.000 0.000 0.186 359 N C 1.777 177.322 175.510 0.058 0.000 1.015 359 N CA 1.292 54.359 53.050 0.030 0.000 0.862 359 N CB -0.343 38.156 38.487 0.019 0.000 0.986 359 N HN 0.327 nan 8.380 nan 0.000 0.429 360 H N 0.581 119.657 119.070 0.010 0.000 2.363 360 H HA 0.043 4.599 4.556 -0.000 0.000 0.301 360 H C 1.954 177.289 175.328 0.012 0.000 1.074 360 H CA 0.911 56.969 56.048 0.017 0.000 1.354 360 H CB -0.363 29.421 29.762 0.036 0.000 1.397 360 H HN 0.045 nan 8.280 nan 0.000 0.516 361 L N 0.649 121.837 121.223 -0.058 0.000 2.046 361 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 361 L C 2.328 179.122 176.870 -0.126 0.000 1.077 361 L CA 1.516 56.277 54.840 -0.132 0.000 0.747 361 L CB -0.530 41.505 42.059 -0.040 0.000 0.896 361 L HN 0.183 nan 8.230 nan 0.000 0.432 362 R N -1.166 119.304 120.500 -0.050 0.000 2.080 362 R HA -0.133 4.207 4.340 -0.000 0.000 0.236 362 R C 2.219 178.504 176.300 -0.025 0.000 1.137 362 R CA 1.709 57.810 56.100 0.002 0.000 0.943 362 R CB -0.679 29.641 30.300 0.033 0.000 0.846 362 R HN 0.353 nan 8.270 nan 0.000 0.431 363 S N 0.472 116.130 115.700 -0.070 0.000 2.447 363 S HA -0.072 4.398 4.470 -0.000 0.000 0.233 363 S C 1.915 176.450 174.600 -0.108 0.000 1.006 363 S CA 0.962 59.121 58.200 -0.069 0.000 0.957 363 S CB 0.020 63.187 63.200 -0.056 0.000 0.773 363 S HN 0.455 nan 8.310 nan 0.000 0.507 364 A N 2.495 125.194 122.820 -0.202 0.000 1.873 364 A HA -0.086 4.234 4.320 -0.000 0.000 0.215 364 A C 2.204 179.712 177.584 -0.126 0.000 1.186 364 A CA 1.596 53.500 52.037 -0.223 0.000 0.616 364 A CB -0.689 18.106 19.000 -0.341 0.000 0.823 364 A HN 0.668 nan 8.150 nan 0.000 0.442 365 M N -1.186 118.349 119.600 -0.109 0.000 2.132 365 M HA -0.032 4.448 4.480 -0.000 0.000 0.263 365 M C 1.716 178.022 176.300 0.011 0.000 1.065 365 M CA 2.028 57.293 55.300 -0.059 0.000 1.122 365 M CB -0.702 31.859 32.600 -0.065 0.000 1.365 365 M HN 0.004 nan 8.290 nan 0.000 0.411 366 V N 1.761 121.689 119.914 0.024 0.000 2.515 366 V HA -0.159 3.961 4.120 -0.000 0.000 0.250 366 V C 2.994 179.098 176.094 0.017 0.000 1.058 366 V CA 1.842 64.169 62.300 0.045 0.000 1.064 366 V CB -1.220 30.644 31.823 0.068 0.000 0.675 366 V HN 0.680 nan 8.190 nan 0.000 0.461 367 A N -0.813 122.003 122.820 -0.007 0.000 2.121 367 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 367 A C 1.996 179.575 177.584 -0.008 0.000 1.154 367 A CA 1.127 53.158 52.037 -0.011 0.000 0.679 367 A CB -0.355 18.629 19.000 -0.027 0.000 0.795 367 A HN 0.658 nan 8.150 nan 0.000 0.458 368 Q N -0.931 118.865 119.800 -0.007 0.000 2.320 368 Q HA 0.295 4.635 4.340 -0.000 0.000 0.201 368 Q C -0.331 175.663 176.000 -0.009 0.000 0.910 368 Q CA 0.169 55.969 55.803 -0.005 0.000 0.946 368 Q CB 0.149 28.888 28.738 0.002 0.000 1.062 368 Q HN 0.599 nan 8.270 nan 0.000 0.503 369 L N 0.270 121.490 121.223 -0.005 0.000 3.059 369 L HA 0.317 4.657 4.340 -0.000 0.000 0.298 369 L C -0.671 176.195 176.870 -0.007 0.000 1.304 369 L CA -0.245 54.586 54.840 -0.015 0.000 0.855 369 L CB 0.787 42.840 42.059 -0.010 0.000 1.266 369 L HN -0.084 nan 8.230 nan 0.000 0.572 370 D N 1.467 121.865 120.400 -0.004 0.000 2.514 370 D HA 0.575 5.215 4.640 -0.000 0.000 0.267 370 D C 0.338 176.640 176.300 0.002 0.000 1.165 370 D CA 0.340 54.342 54.000 0.002 0.000 0.958 370 D CB 0.706 41.508 40.800 0.005 0.000 0.992 370 D HN 0.408 nan 8.370 nan 0.000 0.506 371 G N 0.199 108.999 108.800 -0.001 0.000 2.340 371 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.527 371 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.527 371 G C 0.886 175.784 174.900 -0.003 0.000 1.381 371 G CA -0.120 44.982 45.100 0.003 0.000 1.001 371 G HN 0.162 nan 8.290 nan 0.000 0.626 372 T N -2.409 112.148 114.554 0.005 0.000 2.770 372 T HA -0.035 4.315 4.350 -0.000 0.000 0.263 372 T C 2.385 177.086 174.700 0.001 0.000 1.039 372 T CA 2.745 64.849 62.100 0.007 0.000 1.142 372 T CB -0.788 68.093 68.868 0.022 0.000 0.868 372 T HN 0.794 nan 8.240 nan 0.000 0.435 373 T N 3.437 117.990 114.554 -0.002 0.000 2.607 373 T HA -0.058 4.292 4.350 -0.000 0.000 0.267 373 T C -0.208 174.449 174.700 -0.072 0.000 1.049 373 T CA 1.747 63.810 62.100 -0.062 0.000 1.162 373 T CB -1.508 67.316 68.868 -0.073 0.000 0.863 373 T HN 0.457 nan 8.240 nan 0.000 0.424 374 P HA -0.008 nan 4.420 nan 0.000 0.216 374 P C 1.618 178.864 177.300 -0.090 0.000 1.150 374 P CA 0.896 63.964 63.100 -0.053 0.000 0.837 374 P CB -0.262 31.422 31.700 -0.026 0.000 0.786 375 V N -0.074 119.791 119.914 -0.081 0.000 2.427 375 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 375 V C 3.016 179.004 176.094 -0.176 0.000 1.051 375 V CA 1.777 64.010 62.300 -0.112 0.000 1.048 375 V CB -1.577 30.203 31.823 -0.072 0.000 0.666 375 V HN 0.221 nan 8.190 nan 0.000 0.456 376 C N 0.135 119.351 119.300 -0.140 0.000 2.440 376 C HA -0.112 4.348 4.460 -0.000 0.000 0.278 376 C C 2.888 177.462 174.990 -0.693 0.000 1.295 376 C CA 1.502 60.408 59.018 -0.186 0.000 1.738 376 C CB -0.501 27.318 27.740 0.132 0.000 1.987 376 C HN 0.706 nan 8.230 nan 0.000 0.492 377 E N 0.442 120.342 120.200 -0.500 0.000 2.077 377 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 377 E C 2.052 178.259 176.600 -0.655 0.000 0.989 377 E CA 2.373 58.407 56.400 -0.610 0.000 0.800 377 E CB -0.488 29.162 29.700 -0.085 0.000 0.746 377 E HN 0.581 nan 8.360 nan 0.000 0.452 378 T N 0.553 114.858 114.554 -0.414 0.000 2.746 378 T HA -0.076 4.274 4.350 -0.000 0.000 0.267 378 T C 1.911 176.317 174.700 -0.490 0.000 1.039 378 T CA 1.438 63.317 62.100 -0.369 0.000 1.142 378 T CB -0.241 68.433 68.868 -0.324 0.000 0.866 378 T HN 0.150 nan 8.240 nan 0.000 0.444 379 I N 1.017 121.293 120.570 -0.490 0.000 2.163 379 I HA -0.075 4.095 4.170 -0.000 0.000 0.240 379 I C 2.945 178.826 176.117 -0.393 0.000 1.081 379 I CA 1.255 62.332 61.300 -0.371 0.000 1.353 379 I CB -0.791 37.045 38.000 -0.272 0.000 1.054 379 I HN 0.310 nan 8.210 nan 0.000 0.407 380 G N -0.056 108.271 108.800 -0.789 0.000 2.469 380 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.219 380 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.219 380 G C 1.761 176.368 174.900 -0.490 0.000 1.150 380 G CA 1.251 45.871 45.100 -0.800 0.000 0.763 380 G HN 0.365 nan 8.290 nan 0.000 0.561 381 S N -0.847 114.512 115.700 -0.568 0.000 2.406 381 S HA 0.046 4.516 4.470 -0.000 0.000 0.224 381 S C 1.876 176.348 174.600 -0.214 0.000 1.030 381 S CA 0.297 58.310 58.200 -0.312 0.000 0.958 381 S CB -0.346 62.685 63.200 -0.280 0.000 0.811 381 S HN 0.559 nan 8.310 nan 0.000 0.489 382 H N 1.337 120.259 119.070 -0.248 0.000 2.265 382 H HA -0.080 4.476 4.556 -0.000 0.000 0.295 382 H C 2.089 177.372 175.328 -0.075 0.000 1.084 382 H CA 1.615 57.618 56.048 -0.074 0.000 1.261 382 H CB -0.269 29.497 29.762 0.008 0.000 1.360 382 H HN 0.239 nan 8.280 nan 0.000 0.487 383 L N 0.033 121.286 121.223 0.051 0.000 1.956 383 L HA -0.256 4.084 4.340 -0.000 0.000 0.216 383 L C 2.730 179.588 176.870 -0.019 0.000 1.073 383 L CA 0.832 55.682 54.840 0.017 0.000 0.762 383 L CB -0.591 41.474 42.059 0.009 0.000 0.889 383 L HN 0.202 nan 8.230 nan 0.000 0.433 384 L N 0.152 121.350 121.223 -0.042 0.000 2.064 384 L HA -0.284 4.056 4.340 -0.000 0.000 0.216 384 L C 2.261 179.068 176.870 -0.105 0.000 1.077 384 L CA 1.997 56.810 54.840 -0.044 0.000 0.766 384 L CB -0.772 41.276 42.059 -0.020 0.000 0.890 384 L HN 0.353 nan 8.230 nan 0.000 0.435 385 N N -2.509 116.026 118.700 -0.274 0.000 2.428 385 N HA -0.059 4.681 4.740 -0.000 0.000 0.181 385 N C 1.568 176.895 175.510 -0.305 0.000 1.028 385 N CA 1.010 53.777 53.050 -0.472 0.000 0.877 385 N CB -0.135 37.600 38.487 -1.254 0.000 1.064 385 N HN 0.341 nan 8.380 nan 0.000 0.434 386 Y N 0.271 120.480 120.300 -0.152 0.000 2.482 386 Y HA 0.290 4.840 4.550 -0.000 0.000 0.270 386 Y C 1.692 177.561 175.900 -0.051 0.000 1.152 386 Y CA 0.158 58.205 58.100 -0.087 0.000 1.292 386 Y CB -0.072 38.268 38.460 -0.201 0.000 1.070 386 Y HN 0.163 nan 8.280 nan 0.000 0.528 387 G N 0.814 109.665 108.800 0.085 0.000 2.159 387 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.256 387 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.256 387 G C 0.430 175.354 174.900 0.041 0.000 0.977 387 G CA 0.468 45.602 45.100 0.058 0.000 0.652 387 G HN 0.561 nan 8.290 nan 0.000 0.531 388 R N -2.913 117.616 120.500 0.048 0.000 3.400 388 R HA 0.653 4.993 4.340 -0.000 0.000 0.267 388 R C -1.109 175.227 176.300 0.061 0.000 0.924 388 R CA -0.765 55.350 56.100 0.025 0.000 0.787 388 R CB 0.208 30.502 30.300 -0.010 0.000 1.658 388 R HN 0.464 nan 8.270 nan 0.000 0.443 389 R N 1.078 121.598 120.500 0.033 0.000 2.562 389 R HA 0.604 4.944 4.340 -0.000 0.000 0.298 389 R C -1.204 175.099 176.300 0.005 0.000 0.961 389 R CA -0.638 55.535 56.100 0.122 0.000 0.881 389 R CB 1.363 31.662 30.300 -0.001 0.000 1.159 389 R HN 0.626 nan 8.270 nan 0.000 0.450 390 I N 4.041 124.650 120.570 0.065 0.000 2.330 390 I HA 0.260 4.430 4.170 -0.000 0.000 0.289 390 I C 0.143 176.052 176.117 -0.347 0.000 1.001 390 I CA -0.806 60.247 61.300 -0.412 0.000 1.193 390 I CB 1.716 39.047 38.000 -1.116 0.000 1.345 390 I HN 0.815 nan 8.210 nan 0.000 0.461 391 S N 5.994 121.524 115.700 -0.283 0.000 2.579 391 S HA 0.262 4.732 4.470 -0.000 0.000 0.275 391 S C 1.129 175.651 174.600 -0.129 0.000 1.345 391 S CA -0.648 57.450 58.200 -0.171 0.000 1.031 391 S CB 1.146 64.270 63.200 -0.127 0.000 0.892 391 S HN 0.615 nan 8.310 nan 0.000 0.529 392 L N 0.683 121.907 121.223 0.002 0.000 2.187 392 L HA -0.126 4.214 4.340 -0.000 0.000 0.213 392 L C 2.869 179.783 176.870 0.075 0.000 1.100 392 L CA 1.879 56.798 54.840 0.131 0.000 0.765 392 L CB -0.615 41.506 42.059 0.103 0.000 0.904 392 L HN 0.943 nan 8.230 nan 0.000 0.437 393 E N 0.385 120.570 120.200 -0.024 0.000 2.106 393 E HA -0.262 4.088 4.350 -0.000 0.000 0.192 393 E C 2.034 178.625 176.600 -0.015 0.000 0.984 393 E CA 1.175 57.546 56.400 -0.048 0.000 0.806 393 E CB 0.091 29.745 29.700 -0.078 0.000 0.750 393 E HN 0.448 nan 8.360 nan 0.000 0.458 394 E N 0.025 120.190 120.200 -0.059 0.000 2.007 394 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 394 E C 1.802 178.445 176.600 0.072 0.000 0.999 394 E CA 1.318 57.671 56.400 -0.078 0.000 0.811 394 E CB -0.335 29.215 29.700 -0.250 0.000 0.762 394 E HN 0.419 nan 8.360 nan 0.000 0.450 395 W N 1.543 122.835 121.300 -0.014 0.000 2.283 395 W HA -0.315 4.345 4.660 -0.000 0.000 0.335 395 W C 2.375 178.907 176.519 0.021 0.000 1.313 395 W CA 0.781 58.128 57.345 0.004 0.000 1.263 395 W CB -0.547 28.927 29.460 0.023 0.000 1.141 395 W HN 0.295 nan 8.180 nan 0.000 0.468 396 D N -0.104 120.486 120.400 0.316 0.000 2.220 396 D HA -0.248 4.392 4.640 -0.000 0.000 0.198 396 D C 2.128 178.521 176.300 0.154 0.000 1.001 396 D CA 1.933 56.054 54.000 0.202 0.000 0.875 396 D CB -0.260 40.629 40.800 0.149 0.000 0.921 396 D HN 0.140 nan 8.370 nan 0.000 0.454 397 S N -0.017 115.762 115.700 0.131 0.000 2.345 397 S HA -0.113 4.357 4.470 -0.000 0.000 0.220 397 S C 2.022 176.689 174.600 0.112 0.000 1.031 397 S CA 0.792 59.049 58.200 0.095 0.000 0.996 397 S CB -0.040 63.196 63.200 0.061 0.000 0.882 397 S HN 0.254 nan 8.310 nan 0.000 0.445 398 R N 0.225 120.819 120.500 0.156 0.000 2.159 398 R HA 0.041 4.381 4.340 -0.000 0.000 0.237 398 R C 2.160 178.541 176.300 0.134 0.000 1.131 398 R CA 1.613 57.812 56.100 0.165 0.000 0.982 398 R CB -0.403 30.062 30.300 0.274 0.000 0.868 398 R HN 0.499 nan 8.270 nan 0.000 0.453 399 I N -0.319 120.331 120.570 0.133 0.000 2.480 399 I HA -0.125 4.045 4.170 -0.000 0.000 0.251 399 I C 1.633 177.801 176.117 0.086 0.000 1.124 399 I CA 0.844 62.200 61.300 0.094 0.000 1.444 399 I CB 0.038 38.088 38.000 0.084 0.000 1.098 399 I HN 0.017 nan 8.210 nan 0.000 0.428 400 S N 0.921 116.677 115.700 0.093 0.000 2.515 400 S HA 0.031 4.501 4.470 -0.000 0.000 0.231 400 S C 2.060 176.699 174.600 0.065 0.000 0.987 400 S CA 0.879 59.127 58.200 0.079 0.000 0.936 400 S CB -0.034 63.216 63.200 0.084 0.000 0.766 400 S HN 0.482 nan 8.310 nan 0.000 0.528 401 A N 1.113 123.973 122.820 0.068 0.000 2.016 401 A HA 0.173 4.493 4.320 -0.000 0.000 0.217 401 A C 1.007 178.622 177.584 0.052 0.000 1.162 401 A CA 0.330 52.402 52.037 0.058 0.000 0.662 401 A CB -0.255 18.782 19.000 0.063 0.000 0.812 401 A HN 0.286 nan 8.150 nan 0.000 0.450 402 V N 2.798 122.746 119.914 0.056 0.000 2.637 402 V HA 0.250 4.370 4.120 -0.000 0.000 0.296 402 V C -0.183 175.937 176.094 0.044 0.000 1.046 402 V CA -0.091 62.239 62.300 0.050 0.000 1.066 402 V CB 0.707 32.563 31.823 0.054 0.000 0.968 402 V HN 0.673 nan 8.190 nan 0.000 0.483 403 D N 3.398 123.820 120.400 0.037 0.000 2.552 403 D HA 0.514 5.154 4.640 -0.000 0.000 0.239 403 D C 0.700 177.017 176.300 0.028 0.000 1.139 403 D CA -0.079 53.940 54.000 0.031 0.000 0.914 403 D CB 2.398 43.214 40.800 0.027 0.000 1.461 403 D HN 0.436 nan 8.370 nan 0.000 0.462 404 A N 1.367 124.202 122.820 0.025 0.000 1.870 404 A HA -0.303 4.017 4.320 -0.000 0.000 0.219 404 A C 2.132 179.726 177.584 0.016 0.000 1.224 404 A CA 2.046 54.096 52.037 0.021 0.000 0.650 404 A CB -0.797 18.212 19.000 0.016 0.000 0.836 404 A HN 0.652 nan 8.150 nan 0.000 0.454 405 R N -0.729 119.779 120.500 0.012 0.000 2.140 405 R HA -0.233 4.107 4.340 -0.000 0.000 0.250 405 R C 2.193 178.498 176.300 0.008 0.000 1.150 405 R CA 2.413 58.517 56.100 0.007 0.000 0.966 405 R CB -0.747 29.558 30.300 0.007 0.000 0.869 405 R HN 0.724 nan 8.270 nan 0.000 0.445 406 M N -0.352 119.257 119.600 0.015 0.000 2.132 406 M HA -0.146 4.333 4.480 -0.000 0.000 0.263 406 M C 2.084 178.394 176.300 0.017 0.000 1.065 406 M CA 1.422 56.733 55.300 0.018 0.000 1.122 406 M CB 0.067 32.683 32.600 0.027 0.000 1.365 406 M HN -0.053 nan 8.290 nan 0.000 0.411 407 V N 0.629 120.554 119.914 0.020 0.000 2.343 407 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 407 V C 2.339 178.435 176.094 0.004 0.000 1.051 407 V CA 1.930 64.241 62.300 0.018 0.000 1.036 407 V CB -0.893 30.948 31.823 0.030 0.000 0.654 407 V HN 0.484 nan 8.190 nan 0.000 0.451 408 R N -0.044 120.458 120.500 0.003 0.000 2.070 408 R HA -0.159 4.181 4.340 -0.000 0.000 0.233 408 R C 2.156 178.444 176.300 -0.020 0.000 1.137 408 R CA 1.833 57.928 56.100 -0.007 0.000 0.945 408 R CB -0.582 29.712 30.300 -0.009 0.000 0.845 408 R HN 0.512 nan 8.270 nan 0.000 0.430 409 D N 0.245 120.635 120.400 -0.017 0.000 2.123 409 D HA -0.128 4.512 4.640 -0.000 0.000 0.196 409 D C 2.002 178.291 176.300 -0.019 0.000 0.992 409 D CA 1.154 55.139 54.000 -0.025 0.000 0.833 409 D CB -0.190 40.600 40.800 -0.017 0.000 0.954 409 D HN 0.036 nan 8.370 nan 0.000 0.455 410 V N 0.564 120.480 119.914 0.005 0.000 2.358 410 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 410 V C 2.716 178.836 176.094 0.043 0.000 1.047 410 V CA 1.174 63.505 62.300 0.051 0.000 1.035 410 V CB -0.538 31.310 31.823 0.043 0.000 0.658 410 V HN 0.270 nan 8.190 nan 0.000 0.452 411 C N -0.126 119.144 119.300 -0.050 0.000 2.446 411 C HA -0.093 4.367 4.460 -0.000 0.000 0.277 411 C C 3.152 178.082 174.990 -0.101 0.000 1.275 411 C CA 1.242 60.172 59.018 -0.146 0.000 1.727 411 C CB -0.952 26.710 27.740 -0.129 0.000 2.010 411 C HN 0.603 nan 8.230 nan 0.000 0.486 412 S N 0.666 116.342 115.700 -0.040 0.000 2.370 412 S HA -0.233 4.237 4.470 -0.000 0.000 0.226 412 S C 1.881 176.465 174.600 -0.026 0.000 1.033 412 S CA 1.545 59.747 58.200 0.003 0.000 1.011 412 S CB -0.378 62.787 63.200 -0.059 0.000 0.852 412 S HN 0.696 nan 8.310 nan 0.000 0.457 413 K N 0.034 120.379 120.400 -0.091 0.000 2.074 413 K HA -0.173 4.147 4.320 -0.000 0.000 0.209 413 K C 1.426 177.805 176.600 -0.370 0.000 1.048 413 K CA 1.649 57.799 56.287 -0.229 0.000 0.926 413 K CB -0.183 32.147 32.500 -0.284 0.000 0.713 413 K HN 0.452 nan 8.250 nan 0.000 0.444 414 Y N -0.744 119.420 120.300 -0.226 0.000 2.481 414 Y HA 0.191 4.741 4.550 -0.000 0.000 0.258 414 Y C 1.657 177.347 175.900 -0.350 0.000 1.103 414 Y CA 0.002 57.918 58.100 -0.308 0.000 1.287 414 Y CB 0.459 38.644 38.460 -0.459 0.000 1.108 414 Y HN -0.018 nan 8.280 nan 0.000 0.529 415 I N -2.389 118.056 120.570 -0.208 0.000 2.899 415 I HA -0.072 4.098 4.170 -0.000 0.000 0.257 415 I C 0.241 176.314 176.117 -0.073 0.000 1.115 415 I CA -0.119 61.017 61.300 -0.273 0.000 1.451 415 I CB -0.225 37.500 38.000 -0.458 0.000 1.251 415 I HN -0.125 nan 8.210 nan 0.000 0.456 416 Y N 4.034 124.287 120.300 -0.079 0.000 2.802 416 Y HA -0.197 4.352 4.550 -0.000 0.000 0.333 416 Y C 0.941 176.863 175.900 0.036 0.000 1.244 416 Y CA 0.759 58.868 58.100 0.015 0.000 1.558 416 Y CB -0.130 38.339 38.460 0.014 0.000 1.233 416 Y HN 0.237 nan 8.280 nan 0.000 0.547 417 D N 1.859 122.023 120.400 -0.393 0.000 3.077 417 D HA -0.234 4.406 4.640 -0.000 0.000 0.217 417 D C -0.447 175.840 176.300 -0.020 0.000 1.162 417 D CA 0.808 54.699 54.000 -0.183 0.000 0.943 417 D CB -0.469 40.258 40.800 -0.121 0.000 1.122 417 D HN 0.366 nan 8.370 nan 0.000 0.413 418 K N -0.079 120.328 120.400 0.011 0.000 2.126 418 K HA 0.370 4.690 4.320 -0.000 0.000 0.257 418 K C 0.285 176.960 176.600 0.125 0.000 1.007 418 K CA -0.311 56.015 56.287 0.065 0.000 0.928 418 K CB 0.848 33.381 32.500 0.056 0.000 1.013 418 K HN 0.176 nan 8.250 nan 0.000 0.473 419 C N 3.989 123.393 119.300 0.173 0.000 2.325 419 C HA 0.384 4.844 4.460 -0.000 0.000 0.347 419 C C -1.522 173.651 174.990 0.305 0.000 1.263 419 C CA -1.273 57.894 59.018 0.248 0.000 1.806 419 C CB 0.239 28.107 27.740 0.213 0.000 2.405 419 C HN 0.589 nan 8.230 nan 0.000 0.537 420 P HA 0.528 nan 4.420 nan 0.000 0.284 420 P C -1.060 176.403 177.300 0.271 0.000 1.287 420 P CA -0.231 63.061 63.100 0.320 0.000 0.824 420 P CB 1.276 33.122 31.700 0.243 0.000 1.180 421 A N 0.786 123.727 122.820 0.202 0.000 2.292 421 A HA 0.623 4.943 4.320 -0.000 0.000 0.319 421 A C -0.900 176.719 177.584 0.058 0.000 1.206 421 A CA -0.551 51.509 52.037 0.038 0.000 0.835 421 A CB 0.127 19.080 19.000 -0.079 0.000 1.164 421 A HN 0.549 nan 8.150 nan 0.000 0.505 422 L N 2.219 123.474 121.223 0.053 0.000 2.386 422 L HA 0.846 5.186 4.340 -0.000 0.000 0.271 422 L C -0.288 176.578 176.870 -0.008 0.000 0.993 422 L CA -0.142 54.704 54.840 0.010 0.000 0.819 422 L CB 1.951 44.041 42.059 0.052 0.000 1.294 422 L HN 0.894 nan 8.230 nan 0.000 0.414 423 A N 4.282 127.080 122.820 -0.036 0.000 2.332 423 A HA 0.932 5.252 4.320 -0.000 0.000 0.300 423 A C -0.928 176.662 177.584 0.011 0.000 1.153 423 A CA 0.021 52.061 52.037 0.004 0.000 0.764 423 A CB 1.114 20.124 19.000 0.017 0.000 1.174 423 A HN 1.132 nan 8.150 nan 0.000 0.467 424 A N 2.161 125.010 122.820 0.049 0.000 2.343 424 A HA 0.775 5.095 4.320 -0.000 0.000 0.316 424 A C -0.848 176.807 177.584 0.119 0.000 1.104 424 A CA -0.491 51.584 52.037 0.063 0.000 0.768 424 A CB 1.293 20.322 19.000 0.047 0.000 1.213 424 A HN 1.277 nan 8.150 nan 0.000 0.456 425 V N 1.566 121.565 119.914 0.142 0.000 2.709 425 V HA 0.885 5.005 4.120 -0.000 0.000 0.308 425 V C 0.730 176.913 176.094 0.147 0.000 1.062 425 V CA 0.425 62.819 62.300 0.156 0.000 0.901 425 V CB 0.880 32.785 31.823 0.136 0.000 1.003 425 V HN 2.363 nan 8.190 nan 0.000 0.425 426 G N 5.052 113.925 108.800 0.121 0.000 2.482 426 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.214 426 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.214 426 G C -2.698 172.256 174.900 0.090 0.000 1.271 426 G CA -0.193 44.972 45.100 0.109 0.000 0.944 426 G HN 0.674 nan 8.290 nan 0.000 0.568 427 P HA 0.239 nan 4.420 nan 0.000 0.225 427 P C 1.195 178.540 177.300 0.075 0.000 1.768 427 P CA 0.155 63.298 63.100 0.071 0.000 0.943 427 P CB -1.110 30.631 31.700 0.068 0.000 1.936 428 I N -2.809 117.806 120.570 0.076 0.000 3.686 428 I HA 0.091 4.261 4.170 -0.000 0.000 0.308 428 I C 1.642 177.796 176.117 0.061 0.000 1.254 428 I CA -0.031 61.315 61.300 0.077 0.000 1.175 428 I CB -0.678 37.369 38.000 0.078 0.000 1.009 428 I HN 0.027 nan 8.210 nan 0.000 0.459 429 E N 1.893 122.123 120.200 0.050 0.000 2.130 429 E HA -0.331 4.019 4.350 -0.000 0.000 0.196 429 E C 2.161 178.782 176.600 0.035 0.000 0.998 429 E CA 1.731 58.154 56.400 0.038 0.000 0.806 429 E CB -0.027 29.691 29.700 0.031 0.000 0.738 429 E HN 0.761 nan 8.360 nan 0.000 0.459 430 Q N 0.207 120.030 119.800 0.038 0.000 2.119 430 Q HA -0.105 4.235 4.340 -0.000 0.000 0.201 430 Q C 0.667 176.688 176.000 0.035 0.000 0.972 430 Q CA 0.471 56.291 55.803 0.029 0.000 0.847 430 Q CB 0.001 28.753 28.738 0.023 0.000 0.903 430 Q HN 0.241 nan 8.270 nan 0.000 0.433 431 L N 1.430 122.689 121.223 0.060 0.000 2.367 431 L HA 0.385 4.725 4.340 -0.000 0.000 0.275 431 L C -1.092 175.809 176.870 0.052 0.000 1.129 431 L CA 0.244 55.127 54.840 0.071 0.000 0.839 431 L CB 0.814 42.939 42.059 0.109 0.000 1.133 431 L HN 0.176 nan 8.230 nan 0.000 0.453 432 L N 3.577 124.824 121.223 0.040 0.000 2.765 432 L HA 0.477 4.817 4.340 -0.000 0.000 0.263 432 L C -1.361 175.526 176.870 0.028 0.000 1.068 432 L CA -0.460 54.401 54.840 0.034 0.000 0.903 432 L CB 1.700 43.776 42.059 0.028 0.000 1.512 432 L HN 0.824 nan 8.230 nan 0.000 0.404 433 D N 0.387 120.812 120.400 0.041 0.000 5.581 433 D HA -0.300 4.340 4.640 -0.000 0.000 0.244 433 D C 0.163 176.491 176.300 0.048 0.000 1.377 433 D CA 1.085 55.117 54.000 0.054 0.000 1.413 433 D CB -0.179 40.644 40.800 0.038 0.000 0.741 433 D HN 0.550 nan 8.370 nan 0.000 0.393 434 Y N 4.686 124.993 120.300 0.012 0.000 2.207 434 Y HA -0.220 4.330 4.550 -0.000 0.000 0.287 434 Y C 2.038 177.952 175.900 0.023 0.000 1.156 434 Y CA 2.223 60.330 58.100 0.012 0.000 1.182 434 Y CB -0.093 38.366 38.460 -0.002 0.000 0.979 434 Y HN 0.487 nan 8.280 nan 0.000 0.521 435 N N 0.287 119.073 118.700 0.142 0.000 2.018 435 N HA -0.213 4.527 4.740 -0.000 0.000 0.196 435 N C 1.856 177.366 175.510 -0.000 0.000 1.043 435 N CA 1.706 54.815 53.050 0.099 0.000 0.856 435 N CB -0.360 38.186 38.487 0.097 0.000 1.042 435 N HN 0.317 nan 8.380 nan 0.000 0.423 436 R N 1.059 121.554 120.500 -0.009 0.000 2.096 436 R HA -0.057 4.283 4.340 -0.000 0.000 0.240 436 R C 2.380 178.636 176.300 -0.074 0.000 1.139 436 R CA 0.784 56.869 56.100 -0.025 0.000 0.952 436 R CB -1.156 29.140 30.300 -0.007 0.000 0.854 436 R HN 0.412 nan 8.270 nan 0.000 0.436 437 I N 0.479 120.966 120.570 -0.138 0.000 2.361 437 I HA -0.239 3.931 4.170 -0.000 0.000 0.251 437 I C 2.618 178.595 176.117 -0.232 0.000 1.133 437 I CA 1.057 62.243 61.300 -0.190 0.000 1.413 437 I CB -0.259 37.572 38.000 -0.282 0.000 1.073 437 I HN 0.025 nan 8.210 nan 0.000 0.424 438 R N 1.291 121.613 120.500 -0.297 0.000 2.075 438 R HA -0.081 4.259 4.340 -0.000 0.000 0.232 438 R C 2.170 178.472 176.300 0.003 0.000 1.126 438 R CA 1.834 57.841 56.100 -0.156 0.000 0.963 438 R CB -0.655 29.629 30.300 -0.028 0.000 0.858 438 R HN 0.174 nan 8.270 nan 0.000 0.435 439 S N -0.569 115.114 115.700 -0.027 0.000 2.474 439 S HA 0.012 4.482 4.470 -0.000 0.000 0.235 439 S C 1.593 175.893 174.600 -0.501 0.000 0.997 439 S CA 0.893 58.985 58.200 -0.181 0.000 0.949 439 S CB -0.066 63.075 63.200 -0.099 0.000 0.766 439 S HN 0.634 nan 8.310 nan 0.000 0.517 440 G N 0.801 109.459 108.800 -0.235 0.000 2.848 440 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.208 440 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.208 440 G C 0.905 175.716 174.900 -0.148 0.000 1.152 440 G CA 0.077 45.061 45.100 -0.193 0.000 0.789 440 G HN 0.354 nan 8.290 nan 0.000 0.531 441 M N 0.318 119.838 119.600 -0.135 0.000 2.568 441 M HA 0.294 4.774 4.480 -0.000 0.000 0.226 441 M C -0.408 175.801 176.300 -0.152 0.000 1.148 441 M CA -0.167 55.115 55.300 -0.030 0.000 1.007 441 M CB -1.134 31.500 32.600 0.058 0.000 1.651 441 M HN 0.471 nan 8.290 nan 0.000 0.488 442 Y N -4.322 115.855 120.300 -0.205 0.000 2.565 442 Y HA 0.493 5.043 4.550 -0.000 0.000 0.330 442 Y C -0.984 175.077 175.900 0.269 0.000 1.150 442 Y CA -2.104 55.841 58.100 -0.259 0.000 1.055 442 Y CB 0.307 38.503 38.460 -0.441 0.000 1.337 442 Y HN 0.254 nan 8.280 nan 0.000 0.457 443 W N 2.999 124.514 121.300 0.357 0.000 3.082 443 W HA -0.066 4.594 4.660 0.000 0.000 0.457 443 W C 0.049 176.633 176.519 0.108 0.000 1.844 443 W CA 0.005 57.493 57.345 0.238 0.000 0.460 443 W CB -0.821 28.739 29.460 0.167 0.000 2.859 443 W HN 1.104 nan 8.180 nan 0.000 0.419 444 I N 0.000 120.568 120.570 -0.003 0.000 2.984 444 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 444 I CA 0.000 61.217 61.300 -0.138 0.000 1.566 444 I CB 0.000 37.895 38.000 -0.174 0.000 1.214 444 I HN 0.000 nan 8.210 nan 0.000 0.494