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 2vr0_1_A DATA FIRST_RESID 26 DATA SEQUENCE GCSDVSTELK TPVYKTKLTA EEIRNSAFKP EFPKQYASYE RNDETTVMTE DATA SEQUENCE YKGSVPFNKN DNVNPLPEGY RHAQPYLKNL WLGYPFMYEY REARGHTYAI DATA SEQUENCE QDFLHIDRIN RYAEKGGLPA TCWNCKTPKM MEWVKESGDG FWAKDVNEFR DATA SEQUENCE DKIDMKDHTI GCATCHDPQT MELRITSVPL TDYLVSQGKD PKKLPRNEMR DATA SEQUENCE ALVCGQCHVE YYFNGPTMGV NKKPVFPWAE GFDPADMYRY YDKHGDLQVK DATA SEQUENCE GFEGKFADWT HPASKTPMIK AQHPEYETWI NGTHGAAGVT CADCHMSYTR DATA SEQUENCE SDDKKKISSH WWTSPMKDPE MRACRQCHSD KTPDYLKSRV LFTQKRTFDL DATA SEQUENCE LLAAQEVSVK AHEAVRLANE YQGAKAAGYD DLMIQAREMV RKGQFFWDYV DATA SEQUENCE SAENSVGFHN PAKALDTLAQ SQQFSQKAID LAMEATQYGI GKDLSGDIKT DATA SEQUENCE IVPPILKMNR KLQQDPEFMK THKWFQYLPV LPKADQVWDG QKRLV 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 26 G HA2 0.000 nan 3.960 nan 0.000 0.244 26 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 26 G C 0.000 174.900 174.900 0.001 0.000 0.946 26 G CA 0.000 45.100 45.100 0.001 0.000 0.502 27 C N -0.372 118.928 119.300 0.000 0.000 2.801 27 C HA 0.555 5.018 4.460 0.005 0.000 0.376 27 C C 1.816 176.806 174.990 0.000 0.000 1.323 27 C CA 0.413 59.432 59.018 0.000 0.000 2.170 27 C CB 1.006 28.746 27.740 0.000 0.000 2.650 27 C HN 0.835 nan 8.230 nan 0.000 0.736 28 S N -0.106 115.594 115.700 0.000 0.000 2.603 28 S HA 0.165 4.638 4.470 0.005 0.000 0.268 28 S C 0.462 175.062 174.600 0.000 0.000 1.317 28 S CA -0.351 57.849 58.200 0.000 0.000 1.012 28 S CB 0.456 63.656 63.200 0.000 0.000 0.926 28 S HN 0.771 nan 8.310 nan 0.000 0.539 29 D N 0.819 121.219 120.400 0.000 0.000 2.398 29 D HA 0.110 4.753 4.640 0.005 0.000 0.210 29 D C 0.168 176.467 176.300 -0.000 0.000 1.094 29 D CA -0.058 53.942 54.000 -0.000 0.000 0.839 29 D CB 0.049 40.850 40.800 0.000 0.000 0.963 29 D HN 0.237 nan 8.370 nan 0.000 0.506 30 V N 1.633 121.546 119.914 -0.000 0.000 2.159 30 V HA -0.009 4.114 4.120 0.005 0.000 0.296 30 V C 1.107 177.200 176.094 -0.002 0.000 1.762 30 V CA 0.424 62.724 62.300 -0.001 0.000 1.708 30 V CB -0.686 31.137 31.823 -0.001 0.000 1.484 30 V HN 0.167 nan 8.190 nan 0.000 0.512 31 S N 0.565 116.264 115.700 -0.002 0.000 2.515 31 S HA -0.036 4.437 4.470 0.005 0.000 0.231 31 S C 1.044 175.642 174.600 -0.004 0.000 0.987 31 S CA 0.516 58.714 58.200 -0.003 0.000 0.936 31 S CB -0.004 63.195 63.200 -0.003 0.000 0.766 31 S HN 0.716 nan 8.310 nan 0.000 0.528 32 T N 2.823 117.374 114.554 -0.004 0.000 2.772 32 T HA 0.351 4.704 4.350 0.005 0.000 0.288 32 T C -0.466 174.230 174.700 -0.006 0.000 0.994 32 T CA -0.483 61.614 62.100 -0.006 0.000 0.951 32 T CB 1.409 70.274 68.868 -0.006 0.000 0.933 32 T HN 0.182 nan 8.240 nan 0.000 0.447 33 E N 2.002 122.198 120.200 -0.007 0.000 2.231 33 E HA 0.363 4.716 4.350 0.005 0.000 0.277 33 E C -0.371 176.223 176.600 -0.009 0.000 0.999 33 E CA -0.733 55.663 56.400 -0.007 0.000 0.827 33 E CB 1.589 31.286 29.700 -0.005 0.000 1.101 33 E HN 0.441 nan 8.360 nan 0.000 0.393 34 L N 3.517 124.735 121.223 -0.008 0.000 2.477 34 L HA 0.147 4.490 4.340 0.005 0.000 0.272 34 L C -0.387 176.477 176.870 -0.010 0.000 1.157 34 L CA 0.699 55.532 54.840 -0.011 0.000 0.889 34 L CB 0.056 42.109 42.059 -0.010 0.000 1.158 34 L HN 0.441 nan 8.230 nan 0.000 0.473 35 K N 2.677 123.068 120.400 -0.015 0.000 2.426 35 K HA 0.353 4.675 4.320 0.005 0.000 0.251 35 K C -0.754 175.834 176.600 -0.020 0.000 0.941 35 K CA -0.780 55.497 56.287 -0.017 0.000 0.808 35 K CB 2.307 34.793 32.500 -0.023 0.000 1.265 35 K HN 0.429 nan 8.250 nan 0.000 0.432 36 T N 3.912 118.458 114.554 -0.012 0.000 2.834 36 T HA 0.157 4.510 4.350 0.005 0.000 0.298 36 T C -2.278 172.392 174.700 -0.049 0.000 0.966 36 T CA -0.931 61.166 62.100 -0.006 0.000 1.141 36 T CB 0.307 69.186 68.868 0.020 0.000 0.905 36 T HN 0.236 nan 8.240 nan 0.000 0.535 37 P HA 0.213 nan 4.420 nan 0.000 0.265 37 P C -1.044 176.050 177.300 -0.344 0.000 1.193 37 P CA -0.238 62.696 63.100 -0.275 0.000 0.765 37 P CB 0.425 31.937 31.700 -0.314 0.000 0.823 38 V N 4.710 124.388 119.914 -0.393 0.000 2.448 38 V HA 0.355 4.478 4.120 0.005 0.000 0.295 38 V C -0.621 175.281 176.094 -0.320 0.000 1.025 38 V CA -0.517 61.645 62.300 -0.232 0.000 0.859 38 V CB 0.882 32.654 31.823 -0.085 0.000 0.988 38 V HN 0.402 nan 8.190 nan 0.000 0.431 39 Y N 3.099 123.463 120.300 0.107 0.000 2.409 39 Y HA 0.750 5.305 4.550 0.009 0.000 0.339 39 Y C 0.129 176.095 175.900 0.111 0.000 1.033 39 Y CA -0.977 57.208 58.100 0.141 0.000 1.094 39 Y CB 1.944 40.546 38.460 0.236 0.000 1.210 39 Y HN 0.471 nan 8.280 nan 0.000 0.456 40 K N 2.136 122.679 120.400 0.239 0.000 2.656 40 K HA 0.317 4.640 4.320 0.005 0.000 0.241 40 K C -0.811 175.854 176.600 0.109 0.000 0.967 40 K CA -0.463 55.911 56.287 0.146 0.000 0.946 40 K CB 0.553 33.100 32.500 0.078 0.000 1.164 40 K HN 0.732 nan 8.250 nan 0.000 0.459 41 T N 0.317 114.939 114.554 0.113 0.000 2.847 41 T HA 0.336 4.689 4.350 0.005 0.000 0.279 41 T C 0.696 175.386 174.700 -0.016 0.000 0.984 41 T CA -0.639 61.484 62.100 0.038 0.000 0.988 41 T CB 0.918 69.823 68.868 0.062 0.000 1.040 41 T HN 0.396 nan 8.240 nan 0.000 0.528 42 K N 0.471 120.834 120.400 -0.062 0.000 2.487 42 K HA 0.228 4.551 4.320 0.005 0.000 0.192 42 K C 0.400 176.950 176.600 -0.083 0.000 1.027 42 K CA 0.073 56.319 56.287 -0.069 0.000 1.054 42 K CB -0.421 32.029 32.500 -0.084 0.000 0.824 42 K HN 0.569 nan 8.250 nan 0.000 0.510 43 L N 1.668 122.828 121.223 -0.104 0.000 2.375 43 L HA 0.123 4.466 4.340 0.005 0.000 0.271 43 L C 1.080 177.897 176.870 -0.088 0.000 1.107 43 L CA -0.567 54.188 54.840 -0.141 0.000 0.806 43 L CB 0.821 42.718 42.059 -0.269 0.000 1.146 43 L HN 0.026 nan 8.230 nan 0.000 0.447 44 T N -0.937 113.570 114.554 -0.080 0.000 2.860 44 T HA 0.250 4.603 4.350 0.005 0.000 0.299 44 T C 1.179 175.858 174.700 -0.035 0.000 1.045 44 T CA -0.127 61.944 62.100 -0.047 0.000 1.071 44 T CB 1.416 70.260 68.868 -0.041 0.000 0.985 44 T HN 0.681 nan 8.240 nan 0.000 0.537 45 A N 1.319 124.128 122.820 -0.018 0.000 2.076 45 A HA -0.041 4.282 4.320 0.005 0.000 0.220 45 A C 1.968 179.550 177.584 -0.003 0.000 1.160 45 A CA 1.284 53.319 52.037 -0.004 0.000 0.653 45 A CB -0.524 18.475 19.000 -0.002 0.000 0.801 45 A HN 0.945 nan 8.150 nan 0.000 0.455 46 E N -0.207 119.984 120.200 -0.015 0.000 2.538 46 E HA 0.129 4.482 4.350 0.005 0.000 0.207 46 E C -0.140 176.451 176.600 -0.014 0.000 1.002 46 E CA -0.377 56.011 56.400 -0.021 0.000 0.952 46 E CB -0.275 29.401 29.700 -0.039 0.000 1.031 46 E HN 0.463 nan 8.360 nan 0.000 0.476 47 E N 1.909 122.105 120.200 -0.006 0.000 2.608 47 E HA -0.087 4.266 4.350 0.005 0.000 0.259 47 E C 0.781 177.445 176.600 0.107 0.000 0.951 47 E CA 0.336 56.742 56.400 0.010 0.000 0.945 47 E CB 0.306 29.956 29.700 -0.084 0.000 0.916 47 E HN 0.484 nan 8.360 nan 0.000 0.477 48 I N 0.606 121.250 120.570 0.124 0.000 4.526 48 I HA 0.297 4.470 4.170 0.005 0.000 0.330 48 I C 0.202 176.470 176.117 0.252 0.000 1.323 48 I CA -0.568 60.825 61.300 0.155 0.000 1.218 48 I CB 0.348 38.346 38.000 -0.003 0.000 1.233 48 I HN 0.080 nan 8.210 nan 0.000 0.430 49 R N 3.049 123.693 120.500 0.240 0.000 2.370 49 R HA 0.191 4.534 4.340 0.005 0.000 0.309 49 R C 0.601 177.073 176.300 0.286 0.000 1.059 49 R CA -0.192 56.020 56.100 0.187 0.000 0.981 49 R CB 0.154 30.503 30.300 0.082 0.000 0.972 49 R HN 0.285 nan 8.270 nan 0.000 0.437 50 N N 1.383 120.222 118.700 0.231 0.000 2.061 50 N HA -0.203 4.540 4.740 0.005 0.000 0.193 50 N C 1.570 177.316 175.510 0.394 0.000 1.030 50 N CA 2.157 55.392 53.050 0.308 0.000 0.856 50 N CB -0.250 38.384 38.487 0.244 0.000 1.023 50 N HN 0.583 nan 8.380 nan 0.000 0.424 51 S N 0.236 116.062 115.700 0.210 0.000 2.500 51 S HA 0.036 4.509 4.470 0.005 0.000 0.239 51 S C 1.878 176.474 174.600 -0.008 0.000 0.989 51 S CA 0.870 59.097 58.200 0.046 0.000 0.951 51 S CB -0.182 63.021 63.200 0.006 0.000 0.759 51 S HN 0.378 nan 8.310 nan 0.000 0.523 52 A N 0.289 123.139 122.820 0.051 0.000 2.119 52 A HA 0.365 4.687 4.320 0.005 0.000 0.216 52 A C 1.557 179.060 177.584 -0.135 0.000 1.152 52 A CA 0.344 52.335 52.037 -0.077 0.000 0.708 52 A CB -0.686 18.232 19.000 -0.137 0.000 0.805 52 A HN 0.544 nan 8.150 nan 0.000 0.460 53 F N -0.132 119.824 119.950 0.010 0.000 2.569 53 F HA 0.101 4.630 4.527 0.004 0.000 0.295 53 F C 2.134 177.964 175.800 0.050 0.000 1.115 53 F CA 1.035 59.089 58.000 0.090 0.000 1.450 53 F CB 0.135 39.206 39.000 0.118 0.000 1.107 53 F HN 0.116 nan 8.300 nan 0.000 0.563 54 K N 0.832 121.205 120.400 -0.045 0.000 2.032 54 K HA -0.161 4.162 4.320 0.005 0.000 0.209 54 K C -0.764 175.735 176.600 -0.168 0.000 1.048 54 K CA 1.615 57.679 56.287 -0.373 0.000 0.927 54 K CB -1.187 30.823 32.500 -0.816 0.000 0.712 54 K HN 0.139 nan 8.250 nan 0.000 0.441 55 P HA -0.124 nan 4.420 nan 0.000 0.218 55 P C 0.382 177.577 177.300 -0.176 0.000 1.149 55 P CA 1.289 64.302 63.100 -0.144 0.000 0.817 55 P CB 0.037 31.655 31.700 -0.137 0.000 0.785 56 E N -1.769 118.284 120.200 -0.245 0.000 2.385 56 E HA 0.053 4.406 4.350 0.005 0.000 0.194 56 E C -0.014 176.093 176.600 -0.822 0.000 1.013 56 E CA 0.622 56.690 56.400 -0.554 0.000 0.866 56 E CB 0.006 29.261 29.700 -0.741 0.000 0.832 56 E HN 0.357 nan 8.360 nan 0.000 0.500 57 F N 0.834 120.776 119.950 -0.012 0.000 2.593 57 F HA 0.237 4.765 4.527 0.002 0.000 0.336 57 F C -1.935 173.879 175.800 0.025 0.000 1.491 57 F CA -1.719 56.277 58.000 -0.007 0.000 1.114 57 F CB 1.497 40.469 39.000 -0.046 0.000 1.468 57 F HN -0.119 nan 8.300 nan 0.000 0.579 58 P HA -0.091 nan 4.420 nan 0.000 0.225 58 P C 1.024 178.400 177.300 0.126 0.000 1.156 58 P CA 1.213 64.370 63.100 0.095 0.000 0.787 58 P CB 0.406 32.118 31.700 0.020 0.000 0.802 59 K N -0.092 120.375 120.400 0.112 0.000 2.021 59 K HA -0.089 4.234 4.320 0.005 0.000 0.205 59 K C 2.389 179.028 176.600 0.065 0.000 1.047 59 K CA 1.215 57.553 56.287 0.085 0.000 0.943 59 K CB -0.318 32.233 32.500 0.086 0.000 0.725 59 K HN -0.016 nan 8.250 nan 0.000 0.439 60 Q N -0.186 119.637 119.800 0.037 0.000 2.170 60 Q HA -0.147 4.196 4.340 0.005 0.000 0.203 60 Q C 1.761 177.690 176.000 -0.119 0.000 0.976 60 Q CA 1.436 57.153 55.803 -0.143 0.000 0.858 60 Q CB -0.300 28.200 28.738 -0.396 0.000 0.907 60 Q HN 0.336 nan 8.270 nan 0.000 0.433 61 Y N 0.329 120.591 120.300 -0.063 0.000 2.114 61 Y HA -0.245 4.308 4.550 0.004 0.000 0.284 61 Y C 2.211 178.146 175.900 0.058 0.000 1.143 61 Y CA 1.488 59.603 58.100 0.026 0.000 1.135 61 Y CB -0.434 38.061 38.460 0.059 0.000 0.980 61 Y HN 0.139 nan 8.280 nan 0.000 0.499 62 A N -1.145 121.793 122.820 0.196 0.000 1.948 62 A HA -0.282 4.041 4.320 0.005 0.000 0.220 62 A C 2.444 179.997 177.584 -0.051 0.000 1.177 62 A CA 2.190 54.271 52.037 0.074 0.000 0.636 62 A CB -1.346 17.683 19.000 0.048 0.000 0.815 62 A HN 0.511 nan 8.150 nan 0.000 0.449 63 S N -1.982 113.688 115.700 -0.050 0.000 2.383 63 S HA -0.189 4.284 4.470 0.005 0.000 0.227 63 S C 1.916 176.426 174.600 -0.150 0.000 1.026 63 S CA 1.490 59.634 58.200 -0.094 0.000 0.981 63 S CB -0.553 62.640 63.200 -0.010 0.000 0.818 63 S HN 0.718 nan 8.310 nan 0.000 0.472 64 Y N 1.869 121.991 120.300 -0.297 0.000 2.224 64 Y HA 0.033 4.587 4.550 0.006 0.000 0.289 64 Y C 1.999 177.713 175.900 -0.310 0.000 1.146 64 Y CA 2.044 59.924 58.100 -0.367 0.000 1.182 64 Y CB -0.544 37.628 38.460 -0.479 0.000 0.983 64 Y HN 0.367 nan 8.280 nan 0.000 0.524 65 E N -0.058 119.886 120.200 -0.426 0.000 2.338 65 E HA -0.157 4.196 4.350 0.005 0.000 0.197 65 E C 1.989 178.352 176.600 -0.396 0.000 1.007 65 E CA 0.519 56.665 56.400 -0.423 0.000 0.849 65 E CB -0.037 29.553 29.700 -0.182 0.000 0.774 65 E HN 0.543 nan 8.360 nan 0.000 0.506 66 R N 0.625 120.849 120.500 -0.460 0.000 2.237 66 R HA -0.033 4.310 4.340 0.005 0.000 0.219 66 R C 1.527 177.505 176.300 -0.536 0.000 1.080 66 R CA 0.574 56.254 56.100 -0.700 0.000 0.995 66 R CB -0.139 29.421 30.300 -1.233 0.000 0.875 66 R HN 0.142 nan 8.270 nan 0.000 0.462 67 N N 1.105 119.650 118.700 -0.258 0.000 2.520 67 N HA -0.121 4.622 4.740 0.005 0.000 0.185 67 N C 0.546 176.043 175.510 -0.022 0.000 1.068 67 N CA 0.938 54.009 53.050 0.035 0.000 0.911 67 N CB -0.042 38.456 38.487 0.018 0.000 0.961 67 N HN 0.219 nan 8.380 nan 0.000 0.446 68 D N 0.874 121.169 120.400 -0.175 0.000 2.312 68 D HA -0.081 4.562 4.640 0.005 0.000 0.211 68 D C 0.711 177.109 176.300 0.163 0.000 0.964 68 D CA 0.477 54.404 54.000 -0.122 0.000 0.877 68 D CB 0.013 40.702 40.800 -0.186 0.000 0.924 68 D HN 0.251 nan 8.370 nan 0.000 0.515 69 E N 0.774 121.040 120.200 0.109 0.000 2.417 69 E HA -0.033 4.320 4.350 0.005 0.000 0.261 69 E C -0.160 176.576 176.600 0.227 0.000 1.000 69 E CA 0.686 57.176 56.400 0.149 0.000 0.919 69 E CB 0.693 30.470 29.700 0.128 0.000 0.955 69 E HN -0.126 nan 8.360 nan 0.000 0.455 70 T N 2.587 117.234 114.554 0.154 0.000 3.604 70 T HA 0.114 4.467 4.350 0.005 0.000 0.305 70 T C 0.522 175.246 174.700 0.039 0.000 0.978 70 T CA 0.409 62.561 62.100 0.087 0.000 0.999 70 T CB -0.088 68.770 68.868 -0.016 0.000 1.204 70 T HN 0.528 nan 8.240 nan 0.000 0.476 71 T N -1.979 112.608 114.554 0.055 0.000 3.004 71 T HA 0.399 4.752 4.350 0.005 0.000 0.266 71 T C 0.342 175.056 174.700 0.023 0.000 0.986 71 T CA -0.073 62.044 62.100 0.028 0.000 0.902 71 T CB 0.402 69.286 68.868 0.027 0.000 1.118 71 T HN 0.099 nan 8.240 nan 0.000 0.522 72 V N 3.969 123.910 119.914 0.045 0.000 2.383 72 V HA 0.504 4.627 4.120 0.005 0.000 0.275 72 V C -0.231 175.859 176.094 -0.007 0.000 1.036 72 V CA -0.553 61.767 62.300 0.033 0.000 0.889 72 V CB 1.114 32.984 31.823 0.079 0.000 0.985 72 V HN 0.456 nan 8.190 nan 0.000 0.459 73 M N 4.504 124.077 119.600 -0.046 0.000 2.238 73 M HA 0.376 4.859 4.480 0.005 0.000 0.350 73 M C 0.631 176.905 176.300 -0.043 0.000 1.138 73 M CA -0.274 54.967 55.300 -0.097 0.000 1.040 73 M CB 1.594 34.058 32.600 -0.227 0.000 1.639 73 M HN 0.851 nan 8.290 nan 0.000 0.451 74 T N -0.500 114.034 114.554 -0.033 0.000 3.225 74 T HA 0.182 4.535 4.350 0.005 0.000 0.347 74 T C 1.104 175.820 174.700 0.026 0.000 1.254 74 T CA 0.091 62.186 62.100 -0.008 0.000 0.950 74 T CB 0.665 69.526 68.868 -0.013 0.000 1.873 74 T HN 0.606 nan 8.240 nan 0.000 0.563 75 E N -0.292 119.932 120.200 0.041 0.000 2.021 75 E HA 0.024 4.377 4.350 0.005 0.000 0.189 75 E C 1.654 178.225 176.600 -0.047 0.000 0.980 75 E CA 1.342 57.749 56.400 0.011 0.000 0.803 75 E CB -0.499 29.207 29.700 0.010 0.000 0.766 75 E HN 0.739 nan 8.360 nan 0.000 0.449 76 Y N -0.512 119.803 120.300 0.025 0.000 2.481 76 Y HA 0.306 4.859 4.550 0.005 0.000 0.258 76 Y C 0.706 176.663 175.900 0.095 0.000 1.103 76 Y CA -0.080 58.023 58.100 0.005 0.000 1.287 76 Y CB 0.659 39.023 38.460 -0.160 0.000 1.108 76 Y HN -0.171 nan 8.280 nan 0.000 0.529 77 K N -0.568 119.932 120.400 0.168 0.000 2.082 77 K HA 0.821 5.144 4.320 0.005 0.000 0.242 77 K C 0.050 176.661 176.600 0.019 0.000 1.070 77 K CA -0.121 56.233 56.287 0.112 0.000 0.892 77 K CB 1.030 33.587 32.500 0.095 0.000 1.417 77 K HN 0.105 nan 8.250 nan 0.000 0.541 78 G N -0.440 108.370 108.800 0.016 0.000 2.353 78 G HA2 -0.045 3.918 3.960 0.005 0.000 0.424 78 G HA3 -0.045 3.918 3.960 0.005 0.000 0.424 78 G C -0.836 174.076 174.900 0.019 0.000 1.320 78 G CA -0.404 44.689 45.100 -0.011 0.000 0.995 78 G HN 0.243 nan 8.290 nan 0.000 0.580 79 S N -0.524 115.192 115.700 0.027 0.000 2.588 79 S HA 0.390 4.863 4.470 0.005 0.000 0.245 79 S C 0.318 174.934 174.600 0.026 0.000 1.021 79 S CA 0.012 58.243 58.200 0.051 0.000 1.006 79 S CB 0.743 64.007 63.200 0.108 0.000 0.830 79 S HN 0.924 nan 8.310 nan 0.000 0.468 80 V N 4.710 124.638 119.914 0.022 0.000 2.385 80 V HA 0.271 4.394 4.120 0.005 0.000 0.269 80 V C -2.130 174.014 176.094 0.083 0.000 1.043 80 V CA -1.909 60.411 62.300 0.033 0.000 0.906 80 V CB 0.673 32.506 31.823 0.017 0.000 0.995 80 V HN 0.146 nan 8.190 nan 0.000 0.467 81 P HA 0.124 nan 4.420 nan 0.000 0.226 81 P C -0.200 177.079 177.300 -0.035 0.000 1.783 81 P CA -0.254 62.802 63.100 -0.073 0.000 0.980 81 P CB -0.535 31.103 31.700 -0.103 0.000 1.967 82 F N -0.481 119.436 119.950 -0.055 0.000 2.403 82 F HA 0.343 4.873 4.527 0.005 0.000 0.320 82 F C 0.475 176.277 175.800 0.004 0.000 1.176 82 F CA -1.060 56.930 58.000 -0.017 0.000 1.206 82 F CB -0.120 38.876 39.000 -0.007 0.000 1.235 82 F HN -0.123 nan 8.300 nan 0.000 0.565 83 N N 2.703 121.470 118.700 0.113 0.000 2.416 83 N HA 0.006 4.749 4.740 0.005 0.000 0.265 83 N C 0.417 175.969 175.510 0.070 0.000 1.195 83 N CA -0.054 53.022 53.050 0.044 0.000 0.943 83 N CB 1.016 39.597 38.487 0.156 0.000 1.115 83 N HN 0.669 nan 8.380 nan 0.000 0.481 84 K N 1.206 121.512 120.400 -0.157 0.000 2.519 84 K HA -0.105 4.218 4.320 0.005 0.000 0.196 84 K C 1.159 177.929 176.600 0.284 0.000 1.041 84 K CA 0.650 56.937 56.287 0.001 0.000 0.954 84 K CB 0.071 32.466 32.500 -0.176 0.000 0.774 84 K HN 0.544 nan 8.250 nan 0.000 0.480 85 N N 0.395 119.257 118.700 0.271 0.000 2.236 85 N HA -0.082 4.661 4.740 0.005 0.000 0.196 85 N C -0.495 175.138 175.510 0.205 0.000 1.114 85 N CA 0.272 53.466 53.050 0.240 0.000 0.859 85 N CB 0.379 39.010 38.487 0.240 0.000 0.982 85 N HN -0.061 nan 8.380 nan 0.000 0.493 86 D N 1.710 122.264 120.400 0.256 0.000 2.473 86 D HA 0.080 4.723 4.640 0.005 0.000 0.226 86 D C -0.207 176.203 176.300 0.184 0.000 1.089 86 D CA -0.364 53.760 54.000 0.207 0.000 0.883 86 D CB 0.397 41.331 40.800 0.224 0.000 1.029 86 D HN 0.270 nan 8.370 nan 0.000 0.517 87 N N 3.084 121.845 118.700 0.101 0.000 2.273 87 N HA 0.002 4.745 4.740 0.005 0.000 0.231 87 N C 0.344 175.847 175.510 -0.013 0.000 1.134 87 N CA -0.206 52.862 53.050 0.030 0.000 0.856 87 N CB 0.586 39.086 38.487 0.022 0.000 1.068 87 N HN 0.155 nan 8.380 nan 0.000 0.510 88 V N -0.217 119.706 119.914 0.015 0.000 2.870 88 V HA 0.157 4.280 4.120 0.005 0.000 0.232 88 V C 0.544 176.639 176.094 0.002 0.000 1.161 88 V CA 0.272 62.574 62.300 0.002 0.000 1.204 88 V CB -0.301 31.534 31.823 0.020 0.000 1.003 88 V HN 0.279 nan 8.190 nan 0.000 0.499 89 N N 2.190 120.907 118.700 0.028 0.000 2.503 89 N HA 0.260 5.003 4.740 0.005 0.000 0.267 89 N C -2.457 173.061 175.510 0.014 0.000 1.214 89 N CA -0.964 52.102 53.050 0.027 0.000 0.959 89 N CB 0.534 39.051 38.487 0.051 0.000 1.142 89 N HN 0.248 nan 8.380 nan 0.000 0.455 90 P HA 0.133 nan 4.420 nan 0.000 0.277 90 P C 0.094 177.403 177.300 0.015 0.000 1.276 90 P CA -0.370 62.727 63.100 -0.006 0.000 0.788 90 P CB 0.722 32.416 31.700 -0.010 0.000 1.114 91 L N 1.023 122.252 121.223 0.009 0.000 2.483 91 L HA 0.078 4.421 4.340 0.005 0.000 0.276 91 L C -0.677 176.206 176.870 0.020 0.000 1.213 91 L CA -0.866 53.981 54.840 0.011 0.000 0.843 91 L CB -0.448 41.603 42.059 -0.014 0.000 1.107 91 L HN 0.414 nan 8.230 nan 0.000 0.487 92 P HA 0.028 nan 4.420 nan 0.000 0.262 92 P C 0.675 178.040 177.300 0.107 0.000 1.304 92 P CA 0.175 63.309 63.100 0.056 0.000 0.859 92 P CB 0.446 32.167 31.700 0.036 0.000 1.310 93 E N 0.730 120.990 120.200 0.099 0.000 2.033 93 E HA 0.113 4.466 4.350 0.005 0.000 0.189 93 E C 0.981 177.705 176.600 0.206 0.000 0.979 93 E CA 0.960 57.437 56.400 0.128 0.000 0.802 93 E CB -0.191 29.564 29.700 0.092 0.000 0.763 93 E HN 0.222 nan 8.360 nan 0.000 0.449 94 G N -1.776 107.125 108.800 0.168 0.000 3.022 94 G HA2 0.484 4.447 3.960 0.005 0.000 0.284 94 G HA3 0.484 4.447 3.960 0.005 0.000 0.284 94 G C -1.886 173.012 174.900 -0.004 0.000 1.375 94 G CA -0.506 44.712 45.100 0.198 0.000 0.902 94 G HN 0.212 nan 8.290 nan 0.000 0.538 95 Y N -0.937 119.170 120.300 -0.321 0.000 2.656 95 Y HA 0.356 4.909 4.550 0.005 0.000 0.334 95 Y C 1.721 177.409 175.900 -0.354 0.000 1.179 95 Y CA -0.980 56.786 58.100 -0.557 0.000 1.050 95 Y CB 1.568 39.221 38.460 -1.345 0.000 1.308 95 Y HN 0.617 nan 8.280 nan 0.000 0.456 96 R N 0.360 120.208 120.500 -1.086 0.000 2.148 96 R HA -0.044 4.299 4.340 0.005 0.000 0.227 96 R C -0.771 175.024 176.300 -0.843 0.000 1.103 96 R CA 1.408 56.967 56.100 -0.902 0.000 0.983 96 R CB -0.474 29.238 30.300 -0.981 0.000 0.874 96 R HN 0.596 nan 8.270 nan 0.000 0.451 97 H N 0.421 119.074 119.070 -0.693 0.000 2.690 97 H HA 0.615 5.174 4.556 0.005 0.000 0.280 97 H C -0.487 174.942 175.328 0.170 0.000 1.138 97 H CA -0.250 55.581 56.048 -0.362 0.000 1.241 97 H CB 1.492 30.772 29.762 -0.803 0.000 1.394 97 H HN 0.391 nan 8.280 nan 0.000 0.489 98 A N 2.662 125.785 122.820 0.504 0.000 2.564 98 A HA 0.517 4.840 4.320 0.005 0.000 0.288 98 A C -1.171 176.691 177.584 0.463 0.000 1.164 98 A CA -1.044 51.333 52.037 0.566 0.000 0.712 98 A CB 1.568 20.816 19.000 0.414 0.000 1.303 98 A HN 0.656 nan 8.150 nan 0.000 0.418 99 Q N 0.594 120.580 119.800 0.309 0.000 2.413 99 Q HA 0.363 4.706 4.340 0.005 0.000 0.258 99 Q C -2.192 173.842 176.000 0.057 0.000 1.037 99 Q CA -1.758 54.109 55.803 0.106 0.000 0.764 99 Q CB 1.906 30.677 28.738 0.054 0.000 1.217 99 Q HN 0.440 nan 8.270 nan 0.000 0.490 100 P HA -0.146 nan 4.420 nan 0.000 0.229 100 P C -0.028 177.208 177.300 -0.106 0.000 1.160 100 P CA 1.075 64.119 63.100 -0.093 0.000 0.777 100 P CB 0.184 31.742 31.700 -0.236 0.000 0.814 101 Y N -1.112 119.132 120.300 -0.093 0.000 2.457 101 Y HA 0.169 4.722 4.550 0.005 0.000 0.263 101 Y C 2.020 177.816 175.900 -0.172 0.000 1.164 101 Y CA -0.465 57.552 58.100 -0.139 0.000 1.274 101 Y CB -0.141 38.198 38.460 -0.202 0.000 1.097 101 Y HN -0.183 nan 8.280 nan 0.000 0.523 102 L N -0.032 121.176 121.223 -0.025 0.000 1.989 102 L HA -0.287 4.056 4.340 0.005 0.000 0.211 102 L C 2.211 179.014 176.870 -0.112 0.000 1.071 102 L CA 1.652 56.323 54.840 -0.281 0.000 0.749 102 L CB -0.435 41.535 42.059 -0.147 0.000 0.890 102 L HN 0.188 nan 8.230 nan 0.000 0.431 103 K N 0.148 120.642 120.400 0.156 0.000 2.063 103 K HA -0.189 4.134 4.320 0.005 0.000 0.208 103 K C 1.839 178.590 176.600 0.252 0.000 1.048 103 K CA 1.937 58.379 56.287 0.258 0.000 0.928 103 K CB -0.389 32.262 32.500 0.252 0.000 0.713 103 K HN 0.348 nan 8.250 nan 0.000 0.442 104 N N 1.163 119.991 118.700 0.215 0.000 2.104 104 N HA -0.156 4.587 4.740 0.005 0.000 0.190 104 N C 1.738 177.519 175.510 0.452 0.000 1.024 104 N CA 1.095 54.332 53.050 0.312 0.000 0.853 104 N CB -0.328 38.202 38.487 0.072 0.000 1.008 104 N HN 0.095 nan 8.380 nan 0.000 0.424 105 L N -1.277 120.084 121.223 0.229 0.000 2.217 105 L HA -0.018 4.325 4.340 0.005 0.000 0.211 105 L C 0.695 177.826 176.870 0.435 0.000 1.107 105 L CA 0.528 55.512 54.840 0.240 0.000 0.783 105 L CB -0.059 42.065 42.059 0.109 0.000 0.919 105 L HN 0.328 nan 8.230 nan 0.000 0.442 106 W N 0.023 121.563 121.300 0.399 0.000 2.764 106 W HA 0.309 4.972 4.660 0.005 0.000 0.427 106 W C 0.010 176.571 176.519 0.069 0.000 0.896 106 W CA -1.610 55.874 57.345 0.231 0.000 2.307 106 W CB -0.508 29.024 29.460 0.119 0.000 1.192 106 W HN -0.086 nan 8.180 nan 0.000 0.731 107 L N 1.483 122.876 121.223 0.283 0.000 2.540 107 L HA 0.309 4.652 4.340 0.005 0.000 0.276 107 L C 1.476 178.356 176.870 0.017 0.000 1.212 107 L CA 2.166 57.039 54.840 0.054 0.000 0.893 107 L CB 0.441 42.406 42.059 -0.158 0.000 1.138 107 L HN 0.495 nan 8.230 nan 0.000 0.491 108 G N 2.597 111.381 108.800 -0.026 0.000 2.189 108 G HA2 -0.354 3.609 3.960 0.005 0.000 0.267 108 G HA3 -0.354 3.609 3.960 0.005 0.000 0.267 108 G C -0.205 174.634 174.900 -0.101 0.000 0.975 108 G CA 0.467 45.568 45.100 0.002 0.000 0.644 108 G HN 0.783 nan 8.290 nan 0.000 0.537 109 Y N 0.456 120.426 120.300 -0.550 0.000 2.393 109 Y HA 0.589 5.141 4.550 0.005 0.000 0.341 109 Y C -1.526 174.100 175.900 -0.457 0.000 0.988 109 Y CA -2.207 55.415 58.100 -0.797 0.000 1.078 109 Y CB 2.014 39.307 38.460 -1.945 0.000 1.203 109 Y HN -0.057 nan 8.280 nan 0.000 0.453 110 P HA -0.240 nan 4.420 nan 0.000 0.219 110 P C 0.998 178.129 177.300 -0.283 0.000 1.145 110 P CA 1.756 64.636 63.100 -0.366 0.000 0.813 110 P CB -0.069 31.390 31.700 -0.401 0.000 0.771 111 F N -1.007 118.616 119.950 -0.546 0.000 2.604 111 F HA -0.033 4.496 4.527 0.005 0.000 0.298 111 F C 2.101 177.892 175.800 -0.014 0.000 1.131 111 F CA 0.837 58.642 58.000 -0.326 0.000 1.457 111 F CB -1.019 37.518 39.000 -0.771 0.000 1.095 111 F HN -0.019 nan 8.300 nan 0.000 0.574 112 M N -2.707 116.897 119.600 0.006 0.000 2.595 112 M HA -0.025 4.458 4.480 0.005 0.000 0.248 112 M C 0.965 177.237 176.300 -0.046 0.000 1.119 112 M CA 1.459 56.786 55.300 0.045 0.000 1.079 112 M CB -0.687 31.876 32.600 -0.062 0.000 1.472 112 M HN 0.117 nan 8.290 nan 0.000 0.501 113 Y N 0.765 121.120 120.300 0.093 0.000 2.262 113 Y HA 0.305 4.858 4.550 0.005 0.000 0.295 113 Y C 0.708 176.647 175.900 0.063 0.000 1.121 113 Y CA 0.243 58.371 58.100 0.047 0.000 1.144 113 Y CB 0.437 38.883 38.460 -0.024 0.000 1.043 113 Y HN 0.315 nan 8.280 nan 0.000 0.528 114 E N -1.010 119.306 120.200 0.192 0.000 2.354 114 E HA 0.234 4.587 4.350 0.005 0.000 0.283 114 E C -2.247 174.443 176.600 0.149 0.000 0.938 114 E CA -0.742 55.746 56.400 0.147 0.000 0.777 114 E CB 1.849 31.597 29.700 0.080 0.000 1.222 114 E HN -0.009 nan 8.360 nan 0.000 0.423 115 Y N 4.433 124.764 120.300 0.052 0.000 2.274 115 Y HA 0.370 4.923 4.550 0.005 0.000 0.323 115 Y C -1.735 174.204 175.900 0.066 0.000 1.171 115 Y CA -0.688 57.447 58.100 0.058 0.000 1.163 115 Y CB 0.602 39.236 38.460 0.291 0.000 1.183 115 Y HN 0.568 nan 8.280 nan 0.000 0.424 116 R N 2.325 122.687 120.500 -0.230 0.000 2.873 116 R HA 0.596 4.939 4.340 0.005 0.000 0.264 116 R C -0.656 175.356 176.300 -0.479 0.000 1.026 116 R CA -1.368 54.503 56.100 -0.382 0.000 1.002 116 R CB 1.417 31.596 30.300 -0.201 0.000 1.174 116 R HN 0.485 nan 8.270 nan 0.000 0.488 117 E N 1.397 121.239 120.200 -0.596 0.000 2.608 117 E HA 0.024 4.377 4.350 0.005 0.000 0.259 117 E C -0.671 175.828 176.600 -0.167 0.000 0.951 117 E CA 0.307 56.449 56.400 -0.431 0.000 0.945 117 E CB 0.488 29.870 29.700 -0.530 0.000 0.916 117 E HN 0.639 nan 8.360 nan 0.000 0.477 118 A N 5.395 128.185 122.820 -0.050 0.000 2.477 118 A HA 0.441 4.764 4.320 0.005 0.000 0.246 118 A C 0.241 177.856 177.584 0.053 0.000 1.078 118 A CA 0.271 52.333 52.037 0.043 0.000 0.770 118 A CB 0.156 19.224 19.000 0.113 0.000 1.011 118 A HN 0.781 nan 8.150 nan 0.000 0.494 119 R N 1.415 121.967 120.500 0.088 0.000 3.045 119 R HA 0.712 5.055 4.340 0.005 0.000 0.245 119 R C 0.422 176.847 176.300 0.208 0.000 1.333 119 R CA -0.359 55.815 56.100 0.123 0.000 1.036 119 R CB 0.176 30.520 30.300 0.073 0.000 1.340 119 R HN 0.877 nan 8.270 nan 0.000 0.488 120 G N -0.288 108.690 108.800 0.296 0.000 2.368 120 G HA2 -0.051 3.912 3.960 0.005 0.000 0.233 120 G HA3 -0.051 3.912 3.960 0.005 0.000 0.233 120 G C 0.097 175.162 174.900 0.273 0.000 1.267 120 G CA -0.042 45.215 45.100 0.261 0.000 0.873 120 G HN 0.763 nan 8.290 nan 0.000 0.539 121 H N 0.407 119.629 119.070 0.254 0.000 2.390 121 H HA -0.185 4.374 4.556 0.005 0.000 0.298 121 H C 2.804 178.199 175.328 0.112 0.000 1.106 121 H CA 1.667 57.830 56.048 0.192 0.000 1.297 121 H CB 0.241 30.168 29.762 0.275 0.000 1.375 121 H HN 0.648 nan 8.280 nan 0.000 0.509 122 T N -1.706 112.898 114.554 0.084 0.000 3.098 122 T HA -0.159 4.194 4.350 0.005 0.000 0.266 122 T C 1.028 175.601 174.700 -0.211 0.000 1.145 122 T CA 0.847 62.856 62.100 -0.152 0.000 1.092 122 T CB -0.274 68.311 68.868 -0.472 0.000 0.908 122 T HN 0.349 nan 8.240 nan 0.000 0.526 123 Y N 0.598 120.959 120.300 0.102 0.000 2.457 123 Y HA 0.653 5.206 4.550 0.005 0.000 0.263 123 Y C 2.512 178.474 175.900 0.103 0.000 1.164 123 Y CA -0.948 57.202 58.100 0.083 0.000 1.274 123 Y CB -0.563 37.934 38.460 0.062 0.000 1.097 123 Y HN 0.287 nan 8.280 nan 0.000 0.523 124 A N 0.789 123.749 122.820 0.235 0.000 1.884 124 A HA -0.235 4.088 4.320 0.005 0.000 0.219 124 A C 2.139 179.835 177.584 0.187 0.000 1.197 124 A CA 2.313 54.456 52.037 0.178 0.000 0.637 124 A CB -0.892 18.166 19.000 0.097 0.000 0.827 124 A HN 0.459 nan 8.150 nan 0.000 0.450 125 I N -1.278 119.408 120.570 0.194 0.000 2.406 125 I HA -0.217 3.956 4.170 0.005 0.000 0.249 125 I C 2.755 179.045 176.117 0.289 0.000 1.122 125 I CA 1.356 62.807 61.300 0.251 0.000 1.431 125 I CB -0.377 37.794 38.000 0.285 0.000 1.087 125 I HN 0.501 nan 8.210 nan 0.000 0.424 126 Q N 0.948 120.896 119.800 0.247 0.000 2.096 126 Q HA -0.256 4.087 4.340 0.005 0.000 0.204 126 Q C 1.592 177.697 176.000 0.175 0.000 0.982 126 Q CA 1.952 57.878 55.803 0.205 0.000 0.850 126 Q CB 0.116 28.973 28.738 0.198 0.000 0.901 126 Q HN 0.450 nan 8.270 nan 0.000 0.422 127 D N -0.536 119.971 120.400 0.178 0.000 2.162 127 D HA -0.111 4.532 4.640 0.005 0.000 0.203 127 D C 1.504 177.896 176.300 0.152 0.000 0.967 127 D CA 0.493 54.575 54.000 0.136 0.000 0.840 127 D CB -0.298 40.567 40.800 0.108 0.000 0.972 127 D HN 0.210 nan 8.370 nan 0.000 0.482 128 F N 1.417 121.375 119.950 0.013 0.000 2.120 128 F HA -0.136 4.394 4.527 0.006 0.000 0.300 128 F C 1.918 177.666 175.800 -0.086 0.000 1.095 128 F CA 1.275 59.224 58.000 -0.086 0.000 1.249 128 F CB -0.104 38.796 39.000 -0.167 0.000 0.995 128 F HN -0.109 nan 8.300 nan 0.000 0.480 129 L N -1.236 120.066 121.223 0.131 0.000 2.591 129 L HA -0.032 4.311 4.340 0.005 0.000 0.228 129 L C 1.094 178.006 176.870 0.069 0.000 1.133 129 L CA 0.298 55.174 54.840 0.060 0.000 0.880 129 L CB -0.539 41.648 42.059 0.213 0.000 1.033 129 L HN 0.144 nan 8.230 nan 0.000 0.450 130 H N -1.136 117.908 119.070 -0.044 0.000 2.740 130 H HA 0.225 4.784 4.556 0.005 0.000 0.265 130 H C 0.315 175.598 175.328 -0.075 0.000 0.978 130 H CA -0.527 55.498 56.048 -0.038 0.000 1.198 130 H CB 0.670 30.432 29.762 -0.001 0.000 1.467 130 H HN 0.018 nan 8.280 nan 0.000 0.511 131 I N 1.091 121.635 120.570 -0.043 0.000 2.648 131 I HA -0.088 4.085 4.170 0.005 0.000 0.284 131 I C 1.154 177.188 176.117 -0.140 0.000 1.153 131 I CA 0.389 61.630 61.300 -0.100 0.000 1.426 131 I CB 0.806 38.704 38.000 -0.170 0.000 1.381 131 I HN 0.127 nan 8.210 nan 0.000 0.571 132 D N 4.694 125.044 120.400 -0.082 0.000 2.363 132 D HA -0.022 4.621 4.640 0.005 0.000 0.220 132 D C 1.817 178.043 176.300 -0.124 0.000 0.994 132 D CA 0.868 54.820 54.000 -0.080 0.000 0.890 132 D CB 0.287 41.085 40.800 -0.004 0.000 0.906 132 D HN 0.475 nan 8.370 nan 0.000 0.530 133 R N -0.107 120.314 120.500 -0.132 0.000 2.081 133 R HA -0.019 4.324 4.340 0.005 0.000 0.235 133 R C 0.629 176.821 176.300 -0.180 0.000 1.131 133 R CA 0.585 56.604 56.100 -0.135 0.000 0.960 133 R CB -0.316 29.813 30.300 -0.283 0.000 0.856 133 R HN 0.260 nan 8.270 nan 0.000 0.436 134 I N 2.658 123.072 120.570 -0.260 0.000 2.556 134 I HA -0.061 4.112 4.170 0.005 0.000 0.284 134 I C 0.491 176.488 176.117 -0.200 0.000 1.114 134 I CA -0.341 60.799 61.300 -0.266 0.000 1.418 134 I CB 0.247 37.998 38.000 -0.416 0.000 1.394 134 I HN 0.017 nan 8.210 nan 0.000 0.552 135 N N 5.805 124.422 118.700 -0.139 0.000 2.492 135 N HA 0.099 4.842 4.740 0.005 0.000 0.262 135 N C 0.141 175.627 175.510 -0.041 0.000 1.202 135 N CA 0.398 53.409 53.050 -0.064 0.000 0.926 135 N CB 0.544 39.021 38.487 -0.017 0.000 1.078 135 N HN 0.442 nan 8.380 nan 0.000 0.454 136 R N 2.682 123.152 120.500 -0.050 0.000 2.600 136 R HA 0.133 4.476 4.340 0.005 0.000 0.392 136 R C -0.332 175.755 176.300 -0.355 0.000 1.032 136 R CA 0.001 56.021 56.100 -0.133 0.000 1.139 136 R CB 0.407 30.538 30.300 -0.281 0.000 1.400 136 R HN 0.568 nan 8.270 nan 0.000 0.566 137 Y N 0.108 120.411 120.300 0.005 0.000 2.681 137 Y HA 0.545 5.098 4.550 0.005 0.000 0.267 137 Y C 0.480 176.372 175.900 -0.013 0.000 1.166 137 Y CA -0.514 57.570 58.100 -0.025 0.000 1.209 137 Y CB 1.177 39.598 38.460 -0.064 0.000 1.161 137 Y HN 0.049 nan 8.280 nan 0.000 0.534 138 A N -0.777 122.114 122.820 0.118 0.000 2.599 138 A HA 0.500 4.823 4.320 0.005 0.000 0.290 138 A C 0.365 178.033 177.584 0.141 0.000 1.101 138 A CA -0.575 51.515 52.037 0.089 0.000 0.674 138 A CB 0.929 19.978 19.000 0.081 0.000 1.277 138 A HN 0.027 nan 8.150 nan 0.000 0.419 139 E N 0.849 121.115 120.200 0.110 0.000 2.031 139 E HA -0.065 4.288 4.350 0.005 0.000 0.193 139 E C 0.242 176.990 176.600 0.246 0.000 0.994 139 E CA 1.473 57.998 56.400 0.209 0.000 0.800 139 E CB -0.033 29.725 29.700 0.098 0.000 0.752 139 E HN 0.458 nan 8.360 nan 0.000 0.447 140 K N 0.178 120.647 120.400 0.116 0.000 2.350 140 K HA 0.115 4.438 4.320 0.005 0.000 0.279 140 K C 1.033 177.657 176.600 0.040 0.000 1.027 140 K CA 0.577 56.900 56.287 0.060 0.000 0.969 140 K CB 1.181 33.700 32.500 0.031 0.000 0.954 140 K HN 0.295 nan 8.250 nan 0.000 0.474 141 G N 1.030 109.821 108.800 -0.014 0.000 2.511 141 G HA2 -0.012 3.951 3.960 0.005 0.000 0.217 141 G HA3 -0.012 3.951 3.960 0.005 0.000 0.217 141 G C 0.999 175.870 174.900 -0.049 0.000 1.133 141 G CA 0.607 45.669 45.100 -0.064 0.000 0.792 141 G HN 0.842 nan 8.290 nan 0.000 0.539 142 G N -1.037 107.751 108.800 -0.020 0.000 2.179 142 G HA2 -0.244 3.719 3.960 0.005 0.000 0.260 142 G HA3 -0.244 3.719 3.960 0.005 0.000 0.260 142 G C 0.219 175.120 174.900 0.003 0.000 0.977 142 G CA 0.522 45.620 45.100 -0.003 0.000 0.641 142 G HN 0.531 nan 8.290 nan 0.000 0.533 143 L N 1.263 122.476 121.223 -0.018 0.000 2.354 143 L HA 0.561 4.904 4.340 0.005 0.000 0.264 143 L C -2.036 174.814 176.870 -0.032 0.000 1.008 143 L CA -2.548 52.291 54.840 -0.002 0.000 0.819 143 L CB 2.485 44.540 42.059 -0.008 0.000 1.339 143 L HN -0.117 nan 8.230 nan 0.000 0.420 144 P HA 0.070 nan 4.420 nan 0.000 0.274 144 P C 0.042 177.303 177.300 -0.064 0.000 1.237 144 P CA -0.323 62.694 63.100 -0.138 0.000 0.793 144 P CB 1.075 32.576 31.700 -0.332 0.000 0.977 145 A N 1.942 124.718 122.820 -0.072 0.000 2.125 145 A HA -0.117 4.206 4.320 0.005 0.000 0.219 145 A C 1.932 179.641 177.584 0.209 0.000 1.156 145 A CA 1.769 53.813 52.037 0.012 0.000 0.671 145 A CB -1.794 16.853 19.000 -0.588 0.000 0.794 145 A HN 0.591 nan 8.150 nan 0.000 0.459 146 T N -0.733 113.928 114.554 0.178 0.000 2.822 146 T HA -0.228 4.125 4.350 0.005 0.000 0.270 146 T C 1.739 176.617 174.700 0.296 0.000 1.064 146 T CA 1.461 63.794 62.100 0.388 0.000 1.131 146 T CB -0.848 68.028 68.868 0.013 0.000 0.858 146 T HN 0.625 nan 8.240 nan 0.000 0.483 147 C N 0.068 119.487 119.300 0.197 0.000 2.403 147 C HA -0.121 4.341 4.460 0.005 0.000 0.279 147 C C 2.243 177.275 174.990 0.071 0.000 1.269 147 C CA 0.003 59.154 59.018 0.222 0.000 1.774 147 C CB -1.560 26.333 27.740 0.256 0.000 1.993 147 C HN 0.741 nan 8.230 nan 0.000 0.496 148 W N 1.023 122.406 121.300 0.138 0.000 2.611 148 W HA -0.048 4.615 4.660 0.005 0.000 0.251 148 W C 2.208 178.713 176.519 -0.024 0.000 1.265 148 W CA 0.906 58.216 57.345 -0.058 0.000 1.295 148 W CB -0.721 28.846 29.460 0.178 0.000 1.129 148 W HN 0.417 nan 8.180 nan 0.000 0.630 149 N N 0.017 118.886 118.700 0.282 0.000 2.036 149 N HA -0.181 4.562 4.740 0.005 0.000 0.195 149 N C 0.578 176.114 175.510 0.043 0.000 1.037 149 N CA 1.802 54.980 53.050 0.214 0.000 0.855 149 N CB -0.386 38.246 38.487 0.240 0.000 1.033 149 N HN -0.055 nan 8.380 nan 0.000 0.423 150 C N 0.410 119.688 119.300 -0.036 0.000 2.352 150 C HA 0.443 4.906 4.460 0.005 0.000 0.321 150 C C 0.954 175.852 174.990 -0.153 0.000 1.407 150 C CA -0.704 58.245 59.018 -0.114 0.000 1.783 150 C CB -0.728 26.918 27.740 -0.155 0.000 2.698 150 C HN 0.310 nan 8.230 nan 0.000 0.555 151 K N 0.028 120.349 120.400 -0.133 0.000 2.511 151 K HA 0.193 4.516 4.320 0.005 0.000 0.206 151 K C 0.442 176.998 176.600 -0.074 0.000 1.333 151 K CA 0.540 56.734 56.287 -0.156 0.000 0.957 151 K CB 0.815 33.088 32.500 -0.379 0.000 1.172 151 K HN 0.360 nan 8.250 nan 0.000 0.547 152 T N 1.946 116.460 114.554 -0.067 0.000 3.041 152 T HA 0.265 4.618 4.350 0.005 0.000 0.321 152 T C -2.694 171.879 174.700 -0.211 0.000 1.184 152 T CA -1.408 60.632 62.100 -0.101 0.000 1.050 152 T CB 1.917 70.742 68.868 -0.071 0.000 1.159 152 T HN -0.207 nan 8.240 nan 0.000 0.469 153 P HA 0.118 nan 4.420 nan 0.000 0.242 153 P C 0.823 177.877 177.300 -0.409 0.000 1.197 153 P CA 0.277 63.229 63.100 -0.248 0.000 0.765 153 P CB 0.211 31.816 31.700 -0.158 0.000 0.936 154 K N -0.446 119.570 120.400 -0.640 0.000 2.439 154 K HA 0.048 4.371 4.320 0.005 0.000 0.197 154 K C 1.937 177.790 176.600 -1.245 0.000 1.041 154 K CA 0.395 56.017 56.287 -1.109 0.000 0.970 154 K CB -0.362 31.177 32.500 -1.602 0.000 0.773 154 K HN -0.138 nan 8.250 nan 0.000 0.479 155 M N 0.042 119.178 119.600 -0.775 0.000 2.260 155 M HA -0.206 4.277 4.480 0.005 0.000 0.261 155 M C 1.736 177.733 176.300 -0.504 0.000 1.066 155 M CA 1.672 56.643 55.300 -0.549 0.000 1.082 155 M CB -0.536 31.885 32.600 -0.297 0.000 1.388 155 M HN 0.297 nan 8.290 nan 0.000 0.419 156 M N -0.618 118.727 119.600 -0.425 0.000 2.156 156 M HA -0.181 4.302 4.480 0.005 0.000 0.264 156 M C 1.873 177.994 176.300 -0.299 0.000 1.067 156 M CA 1.465 56.581 55.300 -0.307 0.000 1.131 156 M CB -0.242 32.222 32.600 -0.226 0.000 1.368 156 M HN 0.267 nan 8.290 nan 0.000 0.416 157 E N -0.566 119.414 120.200 -0.366 0.000 2.076 157 E HA -0.151 4.202 4.350 0.005 0.000 0.190 157 E C 1.819 178.321 176.600 -0.163 0.000 0.979 157 E CA 0.852 57.098 56.400 -0.257 0.000 0.807 157 E CB -0.289 29.245 29.700 -0.276 0.000 0.761 157 E HN 0.492 nan 8.360 nan 0.000 0.454 158 W N 1.338 122.386 121.300 -0.420 0.000 2.338 158 W HA -0.125 4.539 4.660 0.006 0.000 0.304 158 W C 2.260 178.431 176.519 -0.581 0.000 1.212 158 W CA 0.372 57.409 57.345 -0.513 0.000 1.264 158 W CB -1.110 27.839 29.460 -0.853 0.000 1.142 158 W HN -0.049 nan 8.180 nan 0.000 0.512 159 V N 0.667 120.265 119.914 -0.527 0.000 2.270 159 V HA -0.290 3.833 4.120 0.005 0.000 0.245 159 V C 2.459 178.424 176.094 -0.216 0.000 1.043 159 V CA 2.325 64.334 62.300 -0.485 0.000 1.014 159 V CB -0.926 30.605 31.823 -0.486 0.000 0.645 159 V HN 0.111 nan 8.190 nan 0.000 0.447 160 K N 0.101 120.401 120.400 -0.168 0.000 2.173 160 K HA -0.300 4.023 4.320 0.005 0.000 0.207 160 K C 2.122 178.689 176.600 -0.054 0.000 1.046 160 K CA 2.360 58.591 56.287 -0.094 0.000 0.929 160 K CB -0.161 32.285 32.500 -0.089 0.000 0.720 160 K HN 0.634 nan 8.250 nan 0.000 0.453 161 E N -0.596 119.580 120.200 -0.039 0.000 2.086 161 E HA -0.050 4.303 4.350 0.005 0.000 0.190 161 E C 1.092 177.703 176.600 0.018 0.000 0.975 161 E CA 1.118 57.523 56.400 0.009 0.000 0.813 161 E CB 0.227 29.964 29.700 0.061 0.000 0.768 161 E HN 0.287 nan 8.360 nan 0.000 0.457 162 S N -0.318 115.393 115.700 0.018 0.000 2.511 162 S HA 0.273 4.746 4.470 0.005 0.000 0.214 162 S C 0.863 175.466 174.600 0.006 0.000 0.997 162 S CA 0.232 58.455 58.200 0.038 0.000 0.908 162 S CB 0.893 64.164 63.200 0.119 0.000 0.803 162 S HN 0.594 nan 8.310 nan 0.000 0.504 163 G N 2.906 111.685 108.800 -0.034 0.000 2.583 163 G HA2 -0.354 3.609 3.960 0.005 0.000 0.292 163 G HA3 -0.354 3.609 3.960 0.005 0.000 0.292 163 G C 0.149 175.048 174.900 -0.000 0.000 1.203 163 G CA 0.575 45.666 45.100 -0.016 0.000 0.987 163 G HN 0.346 nan 8.290 nan 0.000 0.554 164 D N 1.206 121.657 120.400 0.085 0.000 2.264 164 D HA 0.040 4.683 4.640 0.005 0.000 0.208 164 D C 2.443 178.837 176.300 0.157 0.000 0.966 164 D CA 1.663 55.779 54.000 0.193 0.000 0.864 164 D CB -0.861 40.048 40.800 0.183 0.000 0.933 164 D HN 0.682 nan 8.370 nan 0.000 0.499 165 G N -0.213 108.628 108.800 0.069 0.000 2.534 165 G HA2 -0.215 3.748 3.960 0.005 0.000 0.217 165 G HA3 -0.215 3.748 3.960 0.005 0.000 0.217 165 G C 1.343 176.243 174.900 -0.000 0.000 1.128 165 G CA -0.096 45.032 45.100 0.047 0.000 0.784 165 G HN 0.243 nan 8.290 nan 0.000 0.542 166 F N 0.781 120.581 119.950 -0.250 0.000 2.051 166 F HA -0.093 4.437 4.527 0.006 0.000 0.296 166 F C 2.366 178.010 175.800 -0.260 0.000 1.122 166 F CA 1.653 59.436 58.000 -0.362 0.000 1.201 166 F CB -0.324 38.261 39.000 -0.692 0.000 0.978 166 F HN 0.245 nan 8.300 nan 0.000 0.472 167 W N 0.440 121.779 121.300 0.065 0.000 2.321 167 W HA -0.195 4.468 4.660 0.004 0.000 0.306 167 W C 2.511 178.909 176.519 -0.202 0.000 1.217 167 W CA 1.240 58.550 57.345 -0.060 0.000 1.257 167 W CB -1.089 28.408 29.460 0.061 0.000 1.145 167 W HN 0.125 nan 8.180 nan 0.000 0.509 168 A N -0.003 122.856 122.820 0.065 0.000 2.169 168 A HA 0.050 4.373 4.320 0.005 0.000 0.212 168 A C 0.971 178.521 177.584 -0.057 0.000 1.153 168 A CA 0.133 52.181 52.037 0.017 0.000 0.756 168 A CB -0.449 18.587 19.000 0.061 0.000 0.813 168 A HN 0.135 nan 8.150 nan 0.000 0.471 169 K N 0.880 121.199 120.400 -0.136 0.000 2.380 169 K HA 0.128 4.451 4.320 0.005 0.000 0.267 169 K C -0.447 176.086 176.600 -0.112 0.000 0.990 169 K CA -0.130 56.073 56.287 -0.140 0.000 0.946 169 K CB 0.334 32.718 32.500 -0.192 0.000 0.937 169 K HN 0.334 nan 8.250 nan 0.000 0.491 170 D N 0.744 121.093 120.400 -0.086 0.000 2.414 170 D HA -0.077 4.566 4.640 0.005 0.000 0.242 170 D C 0.935 177.234 176.300 -0.003 0.000 1.129 170 D CA 0.062 54.032 54.000 -0.050 0.000 0.885 170 D CB 1.118 41.891 40.800 -0.046 0.000 1.198 170 D HN 0.207 nan 8.370 nan 0.000 0.437 171 V N 3.998 123.938 119.914 0.042 0.000 2.490 171 V HA -0.212 3.911 4.120 0.005 0.000 0.250 171 V C 1.449 177.704 176.094 0.269 0.000 1.061 171 V CA 1.762 64.185 62.300 0.204 0.000 1.064 171 V CB -0.598 31.255 31.823 0.050 0.000 0.670 171 V HN 0.587 nan 8.190 nan 0.000 0.461 172 N N 0.185 118.883 118.700 -0.003 0.000 2.573 172 N HA -0.121 4.622 4.740 0.005 0.000 0.187 172 N C 1.679 177.080 175.510 -0.182 0.000 1.107 172 N CA 1.020 53.957 53.050 -0.189 0.000 0.918 172 N CB -0.226 38.094 38.487 -0.278 0.000 0.966 172 N HN 0.676 nan 8.380 nan 0.000 0.448 173 E N -1.143 118.948 120.200 -0.182 0.000 2.347 173 E HA -0.057 4.296 4.350 0.005 0.000 0.196 173 E C 0.202 176.323 176.600 -0.799 0.000 1.008 173 E CA 0.667 56.784 56.400 -0.471 0.000 0.852 173 E CB 0.109 29.429 29.700 -0.634 0.000 0.783 173 E HN 0.339 nan 8.360 nan 0.000 0.505 174 F N -1.238 118.525 119.950 -0.311 0.000 2.706 174 F HA 0.283 4.813 4.527 0.005 0.000 0.313 174 F C 1.886 177.516 175.800 -0.283 0.000 1.096 174 F CA -0.476 57.161 58.000 -0.605 0.000 1.219 174 F CB 0.213 38.273 39.000 -1.566 0.000 1.051 174 F HN -0.167 nan 8.300 nan 0.000 0.568 175 R N 1.398 121.963 120.500 0.107 0.000 2.134 175 R HA -0.225 4.118 4.340 0.005 0.000 0.248 175 R C 1.199 177.577 176.300 0.129 0.000 1.143 175 R CA 2.374 58.562 56.100 0.146 0.000 0.957 175 R CB -0.359 29.672 30.300 -0.449 0.000 0.867 175 R HN 0.321 nan 8.270 nan 0.000 0.441 176 D N -0.898 119.550 120.400 0.082 0.000 2.368 176 D HA -0.016 4.627 4.640 0.005 0.000 0.218 176 D C -0.154 176.230 176.300 0.140 0.000 1.112 176 D CA 0.192 54.291 54.000 0.165 0.000 0.834 176 D CB 0.259 41.205 40.800 0.243 0.000 0.953 176 D HN 0.206 nan 8.370 nan 0.000 0.505 177 K N 0.651 121.124 120.400 0.121 0.000 3.010 177 K HA 0.405 4.728 4.320 0.005 0.000 0.211 177 K C -0.454 176.312 176.600 0.277 0.000 1.146 177 K CA -0.274 56.112 56.287 0.165 0.000 1.070 177 K CB 1.075 33.642 32.500 0.113 0.000 0.908 177 K HN 0.142 nan 8.250 nan 0.000 0.463 178 I N -0.052 120.675 120.570 0.262 0.000 2.722 178 I HA 0.137 4.310 4.170 0.005 0.000 0.292 178 I C -1.679 174.643 176.117 0.342 0.000 1.267 178 I CA -0.661 60.830 61.300 0.318 0.000 1.036 178 I CB 2.252 40.417 38.000 0.274 0.000 1.281 178 I HN 0.010 nan 8.210 nan 0.000 0.423 179 D N 7.309 127.983 120.400 0.457 0.000 2.339 179 D HA 0.132 4.775 4.640 0.005 0.000 0.241 179 D C 0.860 177.250 176.300 0.151 0.000 1.183 179 D CA -0.096 53.994 54.000 0.149 0.000 0.859 179 D CB 1.454 42.158 40.800 -0.160 0.000 1.067 179 D HN 0.680 nan 8.370 nan 0.000 0.484 180 M N 4.105 123.806 119.600 0.168 0.000 2.144 180 M HA -0.221 4.262 4.480 0.005 0.000 0.260 180 M C 1.432 177.812 176.300 0.134 0.000 1.067 180 M CA 1.683 57.093 55.300 0.182 0.000 1.095 180 M CB 0.279 32.986 32.600 0.179 0.000 1.365 180 M HN 0.235 nan 8.290 nan 0.000 0.406 181 K N -1.142 119.309 120.400 0.085 0.000 2.168 181 K HA -0.059 4.263 4.320 0.005 0.000 0.201 181 K C 1.303 177.943 176.600 0.066 0.000 1.049 181 K CA 0.966 57.296 56.287 0.070 0.000 0.974 181 K CB 0.054 32.589 32.500 0.058 0.000 0.792 181 K HN 0.213 nan 8.250 nan 0.000 0.463 182 D N -0.185 120.198 120.400 -0.028 0.000 2.348 182 D HA -0.013 4.630 4.640 0.005 0.000 0.211 182 D C 0.531 176.744 176.300 -0.145 0.000 0.998 182 D CA 0.884 54.818 54.000 -0.111 0.000 0.873 182 D CB 0.298 40.946 40.800 -0.254 0.000 0.925 182 D HN 0.287 nan 8.370 nan 0.000 0.524 183 H N -1.549 117.561 119.070 0.068 0.000 2.674 183 H HA 0.173 4.732 4.556 0.004 0.000 0.274 183 H C 0.372 175.712 175.328 0.021 0.000 1.121 183 H CA -0.150 55.906 56.048 0.013 0.000 1.132 183 H CB 0.693 30.435 29.762 -0.033 0.000 1.606 183 H HN -0.032 nan 8.280 nan 0.000 0.558 184 T N -0.765 113.887 114.554 0.163 0.000 2.813 184 T HA 0.166 4.519 4.350 0.005 0.000 0.297 184 T C 0.719 175.466 174.700 0.079 0.000 1.036 184 T CA -0.806 61.369 62.100 0.125 0.000 1.044 184 T CB 0.911 69.864 68.868 0.141 0.000 0.993 184 T HN 0.130 nan 8.240 nan 0.000 0.535 185 I N 2.291 122.867 120.570 0.010 0.000 3.398 185 I HA 0.107 4.280 4.170 0.005 0.000 0.341 185 I C 1.212 177.335 176.117 0.008 0.000 1.242 185 I CA 1.003 62.252 61.300 -0.084 0.000 1.442 185 I CB -1.130 36.723 38.000 -0.244 0.000 1.342 185 I HN 0.964 nan 8.210 nan 0.000 0.488 186 G N 4.028 112.775 108.800 -0.089 0.000 2.827 186 G HA2 0.343 4.306 3.960 0.005 0.000 0.296 186 G HA3 0.343 4.306 3.960 0.005 0.000 0.296 186 G C 0.551 175.273 174.900 -0.297 0.000 1.362 186 G CA -0.225 44.762 45.100 -0.190 0.000 0.809 186 G HN 0.587 nan 8.290 nan 0.000 0.522 187 C N 0.276 119.244 119.300 -0.552 0.000 2.396 187 C HA -0.016 4.447 4.460 0.005 0.000 0.277 187 C C 3.317 178.039 174.990 -0.447 0.000 1.231 187 C CA 1.656 60.258 59.018 -0.692 0.000 1.775 187 C CB -1.435 25.235 27.740 -1.783 0.000 2.036 187 C HN 0.810 nan 8.230 nan 0.000 0.484 188 A N 0.352 122.948 122.820 -0.374 0.000 2.014 188 A HA -0.080 4.243 4.320 0.005 0.000 0.218 188 A C 2.133 179.656 177.584 -0.100 0.000 1.163 188 A CA 1.962 53.940 52.037 -0.098 0.000 0.652 188 A CB -0.939 18.083 19.000 0.037 0.000 0.808 188 A HN 0.572 nan 8.150 nan 0.000 0.449 189 T N -1.127 113.338 114.554 -0.148 0.000 2.822 189 T HA -0.190 4.163 4.350 0.005 0.000 0.270 189 T C 1.499 176.105 174.700 -0.157 0.000 1.064 189 T CA 1.797 63.801 62.100 -0.159 0.000 1.131 189 T CB -0.419 68.327 68.868 -0.202 0.000 0.858 189 T HN 0.642 nan 8.240 nan 0.000 0.483 190 C N -1.246 117.954 119.300 -0.167 0.000 3.480 190 C HA 0.290 4.753 4.460 0.005 0.000 0.480 190 C C 0.667 175.464 174.990 -0.321 0.000 1.410 190 C CA -0.748 58.121 59.018 -0.248 0.000 2.172 190 C CB -0.020 27.531 27.740 -0.315 0.000 3.162 190 C HN 0.499 nan 8.230 nan 0.000 0.635 191 H N 1.364 120.380 119.070 -0.090 0.000 2.529 191 H HA 0.319 4.877 4.556 0.004 0.000 0.348 191 H C -1.292 174.043 175.328 0.012 0.000 1.152 191 H CA -0.096 55.921 56.048 -0.052 0.000 1.202 191 H CB 1.273 30.971 29.762 -0.107 0.000 1.562 191 H HN 0.229 nan 8.280 nan 0.000 0.515 192 D N 2.881 123.377 120.400 0.160 0.000 2.383 192 D HA 0.047 4.690 4.640 0.005 0.000 0.252 192 D C -1.539 174.880 176.300 0.198 0.000 1.166 192 D CA -1.377 52.707 54.000 0.140 0.000 0.879 192 D CB 1.230 42.093 40.800 0.104 0.000 1.164 192 D HN 0.202 nan 8.370 nan 0.000 0.462 193 P HA -0.074 nan 4.420 nan 0.000 0.230 193 P C 0.645 178.000 177.300 0.091 0.000 1.158 193 P CA 0.926 64.150 63.100 0.207 0.000 0.769 193 P CB 0.300 32.062 31.700 0.103 0.000 0.807 194 Q N -1.139 118.718 119.800 0.094 0.000 2.274 194 Q HA -0.001 4.341 4.340 0.005 0.000 0.198 194 Q C 1.866 177.942 176.000 0.127 0.000 0.955 194 Q CA 1.804 57.655 55.803 0.079 0.000 0.859 194 Q CB -0.211 28.560 28.738 0.055 0.000 0.956 194 Q HN 0.265 nan 8.270 nan 0.000 0.516 195 T N -2.420 112.219 114.554 0.140 0.000 3.044 195 T HA 0.115 4.468 4.350 0.005 0.000 0.250 195 T C 0.995 175.832 174.700 0.228 0.000 1.081 195 T CA -0.055 62.153 62.100 0.180 0.000 1.040 195 T CB 0.394 69.348 68.868 0.143 0.000 0.962 195 T HN 0.100 nan 8.240 nan 0.000 0.506 196 M N -0.221 119.479 119.600 0.168 0.000 2.875 196 M HA -0.128 4.355 4.480 0.005 0.000 0.178 196 M C -0.245 176.189 176.300 0.223 0.000 0.644 196 M CA 0.547 55.907 55.300 0.100 0.000 0.665 196 M CB -2.307 30.128 32.600 -0.275 0.000 2.406 196 M HN 0.378 nan 8.290 nan 0.000 0.333 197 E N 0.884 121.200 120.200 0.193 0.000 2.458 197 E HA 0.225 4.578 4.350 0.005 0.000 0.264 197 E C 0.314 176.970 176.600 0.093 0.000 1.097 197 E CA -0.050 56.441 56.400 0.151 0.000 0.973 197 E CB 0.427 30.195 29.700 0.113 0.000 0.963 197 E HN 0.485 nan 8.360 nan 0.000 0.451 198 L N 2.984 124.227 121.223 0.033 0.000 2.367 198 L HA 0.212 4.555 4.340 0.005 0.000 0.275 198 L C 0.930 177.774 176.870 -0.043 0.000 1.129 198 L CA 0.233 55.031 54.840 -0.071 0.000 0.839 198 L CB 0.457 42.478 42.059 -0.062 0.000 1.133 198 L HN 0.142 nan 8.230 nan 0.000 0.453 199 R N 3.564 124.016 120.500 -0.080 0.000 2.686 199 R HA 0.561 4.904 4.340 0.005 0.000 0.286 199 R C -1.069 175.193 176.300 -0.063 0.000 0.969 199 R CA -0.937 55.134 56.100 -0.048 0.000 0.898 199 R CB 2.469 32.746 30.300 -0.038 0.000 1.183 199 R HN 0.485 nan 8.270 nan 0.000 0.456 200 I N 1.867 122.414 120.570 -0.039 0.000 2.297 200 I HA 0.066 4.239 4.170 0.005 0.000 0.291 200 I C 1.436 177.524 176.117 -0.047 0.000 1.033 200 I CA 0.148 61.423 61.300 -0.042 0.000 1.253 200 I CB 1.736 39.725 38.000 -0.018 0.000 1.396 200 I HN 0.756 nan 8.210 nan 0.000 0.476 201 T N 0.259 114.774 114.554 -0.065 0.000 3.040 201 T HA 0.112 4.465 4.350 0.005 0.000 0.250 201 T C 0.901 175.559 174.700 -0.070 0.000 1.058 201 T CA -0.235 61.823 62.100 -0.070 0.000 0.988 201 T CB 0.194 69.009 68.868 -0.089 0.000 0.993 201 T HN 0.393 nan 8.240 nan 0.000 0.519 202 S N 0.621 116.281 115.700 -0.066 0.000 2.549 202 S HA 0.317 4.790 4.470 0.005 0.000 0.279 202 S C 1.363 175.906 174.600 -0.095 0.000 1.321 202 S CA -0.600 57.558 58.200 -0.070 0.000 1.054 202 S CB 0.771 63.939 63.200 -0.054 0.000 0.899 202 S HN 0.228 nan 8.310 nan 0.000 0.497 203 V N 7.483 127.344 119.914 -0.088 0.000 2.283 203 V HA -0.032 4.091 4.120 0.005 0.000 0.243 203 V C -0.748 175.182 176.094 -0.274 0.000 1.039 203 V CA 1.314 63.551 62.300 -0.105 0.000 1.016 203 V CB -1.337 30.503 31.823 0.030 0.000 0.650 203 V HN 0.745 nan 8.190 nan 0.000 0.449 204 P HA -0.147 nan 4.420 nan 0.000 0.218 204 P C 1.926 178.654 177.300 -0.952 0.000 1.149 204 P CA 1.313 63.898 63.100 -0.859 0.000 0.817 204 P CB 0.041 30.968 31.700 -1.287 0.000 0.785 205 L N -0.126 120.708 121.223 -0.649 0.000 2.044 205 L HA -0.058 4.285 4.340 0.005 0.000 0.205 205 L C 2.334 179.154 176.870 -0.085 0.000 1.075 205 L CA 2.138 56.826 54.840 -0.254 0.000 0.747 205 L CB -1.652 40.419 42.059 0.020 0.000 0.903 205 L HN -0.094 nan 8.230 nan 0.000 0.435 206 T N -0.310 114.182 114.554 -0.102 0.000 2.699 206 T HA -0.224 4.129 4.350 0.005 0.000 0.268 206 T C 1.484 176.139 174.700 -0.074 0.000 1.036 206 T CA 1.725 63.790 62.100 -0.060 0.000 1.147 206 T CB -0.425 68.405 68.868 -0.064 0.000 0.862 206 T HN 0.395 nan 8.240 nan 0.000 0.446 207 D N -0.252 120.060 120.400 -0.148 0.000 2.123 207 D HA -0.092 4.551 4.640 0.005 0.000 0.196 207 D C 1.661 177.912 176.300 -0.082 0.000 0.992 207 D CA 1.086 55.000 54.000 -0.143 0.000 0.833 207 D CB -0.389 40.269 40.800 -0.237 0.000 0.954 207 D HN 0.545 nan 8.370 nan 0.000 0.455 208 Y N 1.098 121.284 120.300 -0.191 0.000 2.153 208 Y HA -0.094 4.458 4.550 0.005 0.000 0.289 208 Y C 2.244 178.163 175.900 0.032 0.000 1.127 208 Y CA 1.169 59.228 58.100 -0.067 0.000 1.131 208 Y CB -0.393 38.043 38.460 -0.039 0.000 0.995 208 Y HN -0.118 nan 8.280 nan 0.000 0.505 209 L N -0.660 120.593 121.223 0.050 0.000 2.043 209 L HA -0.286 4.057 4.340 0.005 0.000 0.212 209 L C 2.360 179.173 176.870 -0.095 0.000 1.075 209 L CA 1.474 56.307 54.840 -0.012 0.000 0.752 209 L CB -0.869 41.246 42.059 0.094 0.000 0.891 209 L HN 0.178 nan 8.230 nan 0.000 0.432 210 V N -0.321 119.550 119.914 -0.073 0.000 2.407 210 V HA -0.255 3.868 4.120 0.005 0.000 0.248 210 V C 2.639 178.676 176.094 -0.094 0.000 1.055 210 V CA 1.925 64.186 62.300 -0.066 0.000 1.049 210 V CB -0.502 31.292 31.823 -0.048 0.000 0.662 210 V HN 0.664 nan 8.190 nan 0.000 0.455 211 S N -0.619 114.999 115.700 -0.137 0.000 2.507 211 S HA -0.170 4.303 4.470 0.005 0.000 0.235 211 S C 1.643 176.141 174.600 -0.170 0.000 0.988 211 S CA 0.925 59.044 58.200 -0.134 0.000 0.944 211 S CB -0.197 62.931 63.200 -0.121 0.000 0.762 211 S HN 0.617 nan 8.310 nan 0.000 0.526 212 Q N 0.030 119.689 119.800 -0.235 0.000 2.247 212 Q HA 0.292 4.635 4.340 0.005 0.000 0.211 212 Q C 1.453 177.399 176.000 -0.091 0.000 0.861 212 Q CA 0.604 56.287 55.803 -0.201 0.000 0.949 212 Q CB 0.490 29.035 28.738 -0.322 0.000 1.115 212 Q HN 0.755 nan 8.270 nan 0.000 0.507 213 G N 1.664 110.422 108.800 -0.070 0.000 2.184 213 G HA2 -0.283 3.680 3.960 0.005 0.000 0.264 213 G HA3 -0.283 3.680 3.960 0.005 0.000 0.264 213 G C 0.121 175.012 174.900 -0.015 0.000 0.975 213 G CA 0.250 45.331 45.100 -0.032 0.000 0.642 213 G HN 0.239 nan 8.290 nan 0.000 0.536 214 K N 0.687 121.077 120.400 -0.017 0.000 2.218 214 K HA 0.377 4.700 4.320 0.005 0.000 0.276 214 K C -0.749 175.860 176.600 0.014 0.000 1.022 214 K CA -0.595 55.701 56.287 0.014 0.000 0.946 214 K CB 1.040 33.565 32.500 0.042 0.000 1.000 214 K HN 0.139 nan 8.250 nan 0.000 0.468 215 D N 3.151 123.564 120.400 0.023 0.000 2.313 215 D HA 0.142 4.785 4.640 0.005 0.000 0.239 215 D C -1.923 174.394 176.300 0.028 0.000 1.142 215 D CA -2.398 51.614 54.000 0.020 0.000 0.847 215 D CB 1.458 42.270 40.800 0.019 0.000 1.082 215 D HN 0.130 nan 8.370 nan 0.000 0.480 216 P HA 0.058 nan 4.420 nan 0.000 0.242 216 P C 0.359 177.673 177.300 0.024 0.000 1.197 216 P CA 0.658 63.775 63.100 0.028 0.000 0.765 216 P CB 0.322 32.032 31.700 0.016 0.000 0.936 217 K N -0.711 119.702 120.400 0.022 0.000 2.355 217 K HA 0.155 4.478 4.320 0.005 0.000 0.198 217 K C 0.741 177.359 176.600 0.030 0.000 1.039 217 K CA 0.227 56.528 56.287 0.023 0.000 1.075 217 K CB 0.517 33.028 32.500 0.019 0.000 0.870 217 K HN -0.104 nan 8.250 nan 0.000 0.540 218 K N 1.450 121.869 120.400 0.033 0.000 3.045 218 K HA 0.279 4.602 4.320 0.005 0.000 0.211 218 K C -0.737 175.890 176.600 0.044 0.000 1.141 218 K CA -0.073 56.236 56.287 0.037 0.000 1.036 218 K CB 0.628 33.147 32.500 0.032 0.000 0.851 218 K HN 0.064 nan 8.250 nan 0.000 0.462 219 L N 2.253 123.505 121.223 0.049 0.000 2.292 219 L HA 0.325 4.668 4.340 0.005 0.000 0.284 219 L C -2.001 174.908 176.870 0.064 0.000 1.065 219 L CA -1.976 52.901 54.840 0.062 0.000 0.806 219 L CB 0.774 42.875 42.059 0.070 0.000 1.175 219 L HN -0.067 nan 8.230 nan 0.000 0.431 220 P HA 0.024 nan 4.420 nan 0.000 0.265 220 P C 0.203 177.548 177.300 0.075 0.000 1.193 220 P CA -0.289 62.853 63.100 0.070 0.000 0.765 220 P CB 0.620 32.363 31.700 0.073 0.000 0.823 221 R N 4.188 124.731 120.500 0.072 0.000 2.096 221 R HA -0.245 4.098 4.340 0.005 0.000 0.240 221 R C 1.733 178.079 176.300 0.077 0.000 1.139 221 R CA 2.227 58.371 56.100 0.073 0.000 0.952 221 R CB -1.305 29.042 30.300 0.079 0.000 0.854 221 R HN 0.433 nan 8.270 nan 0.000 0.436 222 N N 0.163 118.914 118.700 0.084 0.000 2.223 222 N HA -0.131 4.612 4.740 0.005 0.000 0.185 222 N C 1.288 176.868 175.510 0.116 0.000 1.016 222 N CA 1.583 54.690 53.050 0.094 0.000 0.863 222 N CB 0.022 38.567 38.487 0.096 0.000 0.983 222 N HN 0.452 nan 8.380 nan 0.000 0.429 223 E N -0.837 119.437 120.200 0.124 0.000 2.072 223 E HA -0.133 4.220 4.350 0.005 0.000 0.190 223 E C 1.682 178.360 176.600 0.131 0.000 0.982 223 E CA 0.707 57.204 56.400 0.161 0.000 0.803 223 E CB -0.015 29.780 29.700 0.160 0.000 0.755 223 E HN 0.381 nan 8.360 nan 0.000 0.453 224 M N 0.383 120.035 119.600 0.087 0.000 2.117 224 M HA -0.140 4.343 4.480 0.005 0.000 0.262 224 M C 1.991 178.299 176.300 0.013 0.000 1.065 224 M CA 1.508 56.836 55.300 0.048 0.000 1.114 224 M CB -0.723 31.898 32.600 0.034 0.000 1.361 224 M HN -0.009 nan 8.290 nan 0.000 0.408 225 R N -0.731 119.777 120.500 0.014 0.000 2.293 225 R HA -0.030 4.313 4.340 0.005 0.000 0.219 225 R C 1.950 178.194 176.300 -0.093 0.000 1.091 225 R CA 1.023 57.107 56.100 -0.027 0.000 1.004 225 R CB -0.184 30.111 30.300 -0.008 0.000 0.865 225 R HN 0.384 nan 8.270 nan 0.000 0.469 226 A N 0.123 122.900 122.820 -0.072 0.000 1.963 226 A HA 0.111 4.433 4.320 0.005 0.000 0.207 226 A C 1.891 179.482 177.584 0.010 0.000 1.243 226 A CA 0.003 51.926 52.037 -0.190 0.000 0.728 226 A CB -0.002 18.815 19.000 -0.306 0.000 0.895 226 A HN 0.113 nan 8.150 nan 0.000 0.467 227 L N 0.733 122.007 121.223 0.085 0.000 2.131 227 L HA -0.154 4.189 4.340 0.005 0.000 0.210 227 L C 2.595 179.435 176.870 -0.050 0.000 1.092 227 L CA 1.440 56.296 54.840 0.026 0.000 0.759 227 L CB -0.621 41.479 42.059 0.069 0.000 0.903 227 L HN 0.423 nan 8.230 nan 0.000 0.435 228 V N -3.901 115.975 119.914 -0.065 0.000 2.469 228 V HA -0.280 3.843 4.120 0.005 0.000 0.251 228 V C 2.257 178.271 176.094 -0.133 0.000 1.064 228 V CA 1.802 64.038 62.300 -0.107 0.000 1.066 228 V CB -1.357 30.387 31.823 -0.132 0.000 0.667 228 V HN 0.511 nan 8.190 nan 0.000 0.461 229 C N 1.622 120.844 119.300 -0.129 0.000 2.486 229 C HA 0.249 4.712 4.460 0.005 0.000 0.279 229 C C 3.025 177.996 174.990 -0.033 0.000 1.302 229 C CA 0.373 59.320 59.018 -0.117 0.000 1.720 229 C CB -1.764 25.853 27.740 -0.204 0.000 2.030 229 C HN 0.638 nan 8.230 nan 0.000 0.490 230 G N 0.004 108.773 108.800 -0.052 0.000 2.564 230 G HA2 -0.201 3.761 3.960 0.005 0.000 0.216 230 G HA3 -0.201 3.761 3.960 0.005 0.000 0.216 230 G C 1.559 176.411 174.900 -0.080 0.000 1.124 230 G CA 0.375 45.381 45.100 -0.156 0.000 0.764 230 G HN 0.707 nan 8.290 nan 0.000 0.550 231 Q N -1.127 118.647 119.800 -0.045 0.000 2.170 231 Q HA -0.086 4.257 4.340 0.005 0.000 0.203 231 Q C 2.031 178.040 176.000 0.015 0.000 0.976 231 Q CA 1.482 57.289 55.803 0.006 0.000 0.858 231 Q CB -0.066 28.636 28.738 -0.060 0.000 0.907 231 Q HN 0.616 nan 8.270 nan 0.000 0.433 232 C N -2.564 116.690 119.300 -0.077 0.000 3.685 232 C HA 0.139 4.602 4.460 0.005 0.000 0.513 232 C C 0.815 175.651 174.990 -0.256 0.000 1.448 232 C CA -0.534 58.382 59.018 -0.171 0.000 2.275 232 C CB 0.005 27.580 27.740 -0.276 0.000 3.373 232 C HN 0.402 nan 8.230 nan 0.000 0.627 233 H N 2.192 121.188 119.070 -0.124 0.000 2.966 233 H HA 0.393 4.952 4.556 0.005 0.000 0.217 233 H C 0.007 175.380 175.328 0.075 0.000 1.906 233 H CA 0.816 56.831 56.048 -0.055 0.000 1.351 233 H CB -0.150 29.570 29.762 -0.070 0.000 1.722 233 H HN 0.448 nan 8.280 nan 0.000 0.562 234 V N -0.995 119.018 119.914 0.165 0.000 3.181 234 V HA 0.413 4.536 4.120 0.005 0.000 0.308 234 V C -0.274 175.908 176.094 0.146 0.000 1.214 234 V CA -1.375 60.984 62.300 0.099 0.000 1.053 234 V CB 2.727 34.368 31.823 -0.303 0.000 1.069 234 V HN 0.223 nan 8.190 nan 0.000 0.441 235 E N 1.543 121.801 120.200 0.097 0.000 2.331 235 E HA 0.578 4.931 4.350 0.005 0.000 0.272 235 E C -0.894 175.764 176.600 0.096 0.000 1.036 235 E CA 0.041 56.472 56.400 0.051 0.000 0.864 235 E CB 0.959 30.707 29.700 0.080 0.000 1.035 235 E HN 0.977 nan 8.360 nan 0.000 0.408 236 Y N 1.740 122.066 120.300 0.044 0.000 2.705 236 Y HA 0.744 5.298 4.550 0.005 0.000 0.332 236 Y C -1.391 174.593 175.900 0.139 0.000 1.157 236 Y CA -1.384 56.785 58.100 0.115 0.000 1.091 236 Y CB 0.906 39.447 38.460 0.136 0.000 1.301 236 Y HN 0.594 nan 8.280 nan 0.000 0.488 237 Y N -1.472 118.839 120.300 0.019 0.000 2.750 237 Y HA 0.763 5.316 4.550 0.005 0.000 0.335 237 Y C -2.574 173.320 175.900 -0.008 0.000 1.252 237 Y CA -2.651 55.308 58.100 -0.234 0.000 1.064 237 Y CB 0.901 39.138 38.460 -0.372 0.000 1.321 237 Y HN 0.479 nan 8.280 nan 0.000 0.451 238 F N 1.421 121.593 119.950 0.370 0.000 2.444 238 F HA 0.435 4.965 4.527 0.005 0.000 0.342 238 F C -0.007 175.994 175.800 0.335 0.000 1.121 238 F CA -1.618 56.504 58.000 0.204 0.000 0.997 238 F CB 0.902 40.069 39.000 0.277 0.000 1.130 238 F HN 0.433 nan 8.300 nan 0.000 0.454 239 N N 1.618 120.503 118.700 0.308 0.000 2.219 239 N HA 0.058 4.801 4.740 0.005 0.000 0.263 239 N C 0.473 176.208 175.510 0.375 0.000 1.269 239 N CA 0.365 53.614 53.050 0.333 0.000 0.831 239 N CB 0.663 39.240 38.487 0.151 0.000 1.059 239 N HN 0.912 nan 8.380 nan 0.000 0.475 240 G N 2.444 111.477 108.800 0.387 0.000 2.580 240 G HA2 0.219 4.182 3.960 0.005 0.000 0.278 240 G HA3 0.219 4.182 3.960 0.005 0.000 0.278 240 G C -1.344 173.672 174.900 0.194 0.000 1.212 240 G CA -0.998 44.267 45.100 0.275 0.000 0.939 240 G HN 0.343 nan 8.290 nan 0.000 0.513 241 P HA -0.095 nan 4.420 nan 0.000 0.218 241 P C 1.703 179.066 177.300 0.104 0.000 1.146 241 P CA 2.044 65.213 63.100 0.114 0.000 0.813 241 P CB 0.142 31.895 31.700 0.089 0.000 0.778 242 T N -6.111 108.508 114.554 0.108 0.000 3.134 242 T HA 0.259 4.612 4.350 0.005 0.000 0.260 242 T C 1.065 175.827 174.700 0.102 0.000 1.027 242 T CA -0.043 62.111 62.100 0.090 0.000 0.913 242 T CB -0.622 68.290 68.868 0.072 0.000 1.046 242 T HN 0.005 nan 8.240 nan 0.000 0.553 243 M N 0.960 120.641 119.600 0.134 0.000 2.356 243 M HA 0.454 4.937 4.480 0.005 0.000 0.262 243 M C 1.240 177.615 176.300 0.125 0.000 1.097 243 M CA 0.004 55.395 55.300 0.152 0.000 0.991 243 M CB 0.571 33.312 32.600 0.234 0.000 1.450 243 M HN 0.579 nan 8.290 nan 0.000 0.495 244 G N 0.438 109.298 108.800 0.101 0.000 2.250 244 G HA2 -0.094 3.869 3.960 0.005 0.000 0.196 244 G HA3 -0.094 3.869 3.960 0.005 0.000 0.196 244 G C -1.105 173.844 174.900 0.082 0.000 1.308 244 G CA -1.046 44.101 45.100 0.079 0.000 1.207 244 G HN -0.065 nan 8.290 nan 0.000 0.505 245 V N 2.289 122.244 119.914 0.069 0.000 2.446 245 V HA 0.282 4.405 4.120 0.005 0.000 0.276 245 V C 0.921 177.079 176.094 0.107 0.000 1.030 245 V CA -0.002 62.357 62.300 0.098 0.000 1.033 245 V CB 0.736 32.630 31.823 0.118 0.000 0.993 245 V HN 0.719 nan 8.190 nan 0.000 0.477 246 N N 6.452 125.233 118.700 0.134 0.000 2.365 246 N HA -0.036 4.707 4.740 0.005 0.000 0.265 246 N C 0.764 176.369 175.510 0.157 0.000 1.288 246 N CA 0.528 53.663 53.050 0.141 0.000 0.869 246 N CB 0.055 38.617 38.487 0.125 0.000 1.071 246 N HN 0.636 nan 8.380 nan 0.000 0.480 247 K N -0.339 120.150 120.400 0.148 0.000 3.512 247 K HA -0.235 4.088 4.320 0.005 0.000 0.309 247 K C -0.260 176.337 176.600 -0.005 0.000 1.350 247 K CA 0.564 56.915 56.287 0.106 0.000 0.960 247 K CB -1.728 30.791 32.500 0.031 0.000 1.290 247 K HN 0.703 nan 8.250 nan 0.000 0.454 248 K N 2.183 122.488 120.400 -0.159 0.000 2.448 248 K HA 0.064 4.387 4.320 0.005 0.000 0.278 248 K C -2.202 174.140 176.600 -0.430 0.000 1.009 248 K CA -1.105 54.785 56.287 -0.662 0.000 0.995 248 K CB 0.570 32.727 32.500 -0.571 0.000 0.917 248 K HN -0.139 nan 8.250 nan 0.000 0.481 249 P HA 0.095 nan 4.420 nan 0.000 0.275 249 P C -1.091 175.899 177.300 -0.518 0.000 1.227 249 P CA -0.302 62.615 63.100 -0.304 0.000 0.781 249 P CB 1.045 32.596 31.700 -0.249 0.000 0.906 250 V N 3.520 123.098 119.914 -0.561 0.000 2.888 250 V HA 0.386 4.509 4.120 0.005 0.000 0.309 250 V C -0.263 175.610 176.094 -0.369 0.000 1.114 250 V CA -0.590 61.322 62.300 -0.647 0.000 0.940 250 V CB 1.948 33.308 31.823 -0.773 0.000 1.021 250 V HN 0.385 nan 8.190 nan 0.000 0.426 251 F N 4.511 124.122 119.950 -0.565 0.000 2.411 251 F HA 0.385 4.915 4.527 0.004 0.000 0.355 251 F C -1.763 173.627 175.800 -0.683 0.000 1.117 251 F CA -2.254 55.277 58.000 -0.782 0.000 1.139 251 F CB 1.877 39.841 39.000 -1.727 0.000 1.120 251 F HN 0.299 nan 8.300 nan 0.000 0.493 252 P HA -0.014 nan 4.420 nan 0.000 0.237 252 P C -0.360 176.606 177.300 -0.556 0.000 1.788 252 P CA 0.131 62.632 63.100 -0.999 0.000 1.061 252 P CB -0.202 30.865 31.700 -1.055 0.000 1.967 253 W N 0.945 121.866 121.300 -0.632 0.000 2.940 253 W HA 0.346 5.009 4.660 0.004 0.000 0.297 253 W C 2.036 178.382 176.519 -0.290 0.000 1.149 253 W CA 0.071 57.138 57.345 -0.464 0.000 1.564 253 W CB -1.196 27.957 29.460 -0.511 0.000 1.010 253 W HN 0.196 nan 8.180 nan 0.000 0.578 254 A N 0.461 123.314 122.820 0.055 0.000 2.032 254 A HA -0.192 4.131 4.320 0.005 0.000 0.221 254 A C 1.736 179.392 177.584 0.119 0.000 1.165 254 A CA 1.718 53.854 52.037 0.165 0.000 0.645 254 A CB -0.216 18.930 19.000 0.244 0.000 0.807 254 A HN 0.130 nan 8.150 nan 0.000 0.453 255 E N -1.222 119.028 120.200 0.084 0.000 2.472 255 E HA 0.337 4.690 4.350 0.005 0.000 0.196 255 E C 0.941 177.529 176.600 -0.021 0.000 1.033 255 E CA 0.747 57.186 56.400 0.064 0.000 0.886 255 E CB 0.257 30.025 29.700 0.113 0.000 0.944 255 E HN 0.706 nan 8.360 nan 0.000 0.492 256 G N 0.278 108.985 108.800 -0.155 0.000 2.353 256 G HA2 -0.148 3.815 3.960 0.005 0.000 0.615 256 G HA3 -0.148 3.815 3.960 0.005 0.000 0.615 256 G C -0.299 174.352 174.900 -0.415 0.000 1.280 256 G CA -0.668 44.272 45.100 -0.267 0.000 1.000 256 G HN 0.084 nan 8.290 nan 0.000 0.516 257 F N 0.720 120.620 119.950 -0.083 0.000 2.721 257 F HA 0.278 4.808 4.527 0.005 0.000 0.301 257 F C 1.035 176.830 175.800 -0.008 0.000 1.096 257 F CA -0.007 57.907 58.000 -0.143 0.000 1.308 257 F CB 0.489 39.343 39.000 -0.243 0.000 1.086 257 F HN 0.242 nan 8.300 nan 0.000 0.587 258 D N 0.947 121.421 120.400 0.123 0.000 2.348 258 D HA 0.139 4.782 4.640 0.005 0.000 0.249 258 D C -1.518 174.726 176.300 -0.093 0.000 1.110 258 D CA -1.858 52.147 54.000 0.007 0.000 0.967 258 D CB 0.564 41.352 40.800 -0.018 0.000 1.139 258 D HN -0.156 nan 8.370 nan 0.000 0.466 259 P HA -0.190 nan 4.420 nan 0.000 0.215 259 P C 1.034 178.236 177.300 -0.164 0.000 1.157 259 P CA 1.978 64.715 63.100 -0.605 0.000 0.874 259 P CB 0.099 30.877 31.700 -1.536 0.000 0.790 260 A N -0.141 122.665 122.820 -0.024 0.000 1.948 260 A HA -0.247 4.076 4.320 0.005 0.000 0.220 260 A C 1.961 179.665 177.584 0.199 0.000 1.177 260 A CA 2.214 54.406 52.037 0.258 0.000 0.636 260 A CB -1.344 17.812 19.000 0.259 0.000 0.815 260 A HN 0.146 nan 8.150 nan 0.000 0.449 261 D N -0.656 119.814 120.400 0.115 0.000 2.162 261 D HA -0.060 4.583 4.640 0.005 0.000 0.203 261 D C 2.017 178.371 176.300 0.090 0.000 0.967 261 D CA 1.177 55.230 54.000 0.088 0.000 0.840 261 D CB -0.315 40.506 40.800 0.035 0.000 0.972 261 D HN 0.492 nan 8.370 nan 0.000 0.482 262 M N -0.574 119.097 119.600 0.119 0.000 2.254 262 M HA -0.123 4.360 4.480 0.005 0.000 0.265 262 M C 2.094 178.387 176.300 -0.012 0.000 1.066 262 M CA 0.833 56.169 55.300 0.061 0.000 1.123 262 M CB -0.136 32.653 32.600 0.315 0.000 1.388 262 M HN -0.003 nan 8.290 nan 0.000 0.425 263 Y N 0.732 121.005 120.300 -0.044 0.000 2.242 263 Y HA -0.152 4.401 4.550 0.005 0.000 0.291 263 Y C 2.530 178.430 175.900 -0.000 0.000 1.137 263 Y CA 1.650 59.689 58.100 -0.102 0.000 1.181 263 Y CB -0.167 38.332 38.460 0.064 0.000 0.989 263 Y HN 0.054 nan 8.280 nan 0.000 0.527 264 R N -1.170 119.389 120.500 0.099 0.000 2.092 264 R HA -0.231 4.112 4.340 0.005 0.000 0.231 264 R C 2.183 178.473 176.300 -0.016 0.000 1.119 264 R CA 1.614 57.729 56.100 0.026 0.000 0.970 264 R CB -0.729 29.621 30.300 0.083 0.000 0.864 264 R HN 0.520 nan 8.270 nan 0.000 0.440 265 Y N -0.164 120.056 120.300 -0.133 0.000 2.128 265 Y HA -0.294 4.259 4.550 0.005 0.000 0.284 265 Y C 1.325 177.124 175.900 -0.168 0.000 1.154 265 Y CA 1.831 59.840 58.100 -0.152 0.000 1.149 265 Y CB -0.239 38.009 38.460 -0.352 0.000 0.976 265 Y HN 0.095 nan 8.280 nan 0.000 0.505 266 Y N 0.334 120.583 120.300 -0.085 0.000 2.632 266 Y HA -0.095 4.458 4.550 0.005 0.000 0.301 266 Y C 1.847 177.567 175.900 -0.300 0.000 1.172 266 Y CA 0.729 58.684 58.100 -0.243 0.000 1.328 266 Y CB -0.502 37.751 38.460 -0.345 0.000 1.016 266 Y HN 0.242 nan 8.280 nan 0.000 0.529 267 D N -0.288 119.993 120.400 -0.197 0.000 2.194 267 D HA -0.056 4.587 4.640 0.005 0.000 0.204 267 D C 1.468 177.660 176.300 -0.180 0.000 0.964 267 D CA 1.142 55.018 54.000 -0.207 0.000 0.846 267 D CB 0.187 40.867 40.800 -0.200 0.000 0.962 267 D HN 0.338 nan 8.370 nan 0.000 0.490 268 K N -0.945 119.311 120.400 -0.240 0.000 2.391 268 K HA 0.132 4.455 4.320 0.005 0.000 0.197 268 K C 0.256 176.518 176.600 -0.563 0.000 1.087 268 K CA 0.109 56.169 56.287 -0.378 0.000 1.012 268 K CB 0.807 33.041 32.500 -0.443 0.000 0.925 268 K HN 0.125 nan 8.250 nan 0.000 0.547 269 H N 0.410 119.268 119.070 -0.352 0.000 2.551 269 H HA 0.537 5.096 4.556 0.005 0.000 0.321 269 H C 0.159 175.438 175.328 -0.081 0.000 1.028 269 H CA -0.375 55.491 56.048 -0.303 0.000 1.215 269 H CB 1.635 31.009 29.762 -0.646 0.000 1.414 269 H HN 0.341 nan 8.280 nan 0.000 0.480 270 G N 2.262 111.135 108.800 0.120 0.000 2.323 270 G HA2 0.066 4.029 3.960 0.005 0.000 0.291 270 G HA3 0.066 4.029 3.960 0.005 0.000 0.291 270 G C -1.064 173.912 174.900 0.128 0.000 1.278 270 G CA -0.399 44.839 45.100 0.230 0.000 0.860 270 G HN 0.540 nan 8.290 nan 0.000 0.504 271 D N -1.126 119.328 120.400 0.089 0.000 2.563 271 D HA 0.143 4.786 4.640 0.005 0.000 0.256 271 D C 0.516 176.817 176.300 0.001 0.000 1.400 271 D CA -0.336 53.692 54.000 0.047 0.000 0.800 271 D CB -0.407 40.436 40.800 0.072 0.000 1.145 271 D HN 0.450 nan 8.370 nan 0.000 0.501 272 L N 0.904 122.113 121.223 -0.024 0.000 2.525 272 L HA 0.094 4.437 4.340 0.005 0.000 0.278 272 L C 1.219 178.085 176.870 -0.007 0.000 1.218 272 L CA 0.599 55.414 54.840 -0.040 0.000 0.878 272 L CB 0.844 42.874 42.059 -0.049 0.000 1.127 272 L HN 0.004 nan 8.230 nan 0.000 0.492 273 Q N 1.677 121.471 119.800 -0.010 0.000 2.194 273 Q HA 0.165 4.508 4.340 0.005 0.000 0.214 273 Q C -0.472 175.537 176.000 0.016 0.000 0.838 273 Q CA -0.296 55.509 55.803 0.004 0.000 0.972 273 Q CB 1.113 29.852 28.738 0.001 0.000 1.131 273 Q HN 0.467 nan 8.270 nan 0.000 0.498 274 V N 2.158 122.086 119.914 0.024 0.000 2.572 274 V HA 0.010 4.133 4.120 0.005 0.000 0.291 274 V C 0.347 176.507 176.094 0.110 0.000 1.039 274 V CA -0.183 62.146 62.300 0.047 0.000 1.055 274 V CB 0.814 32.638 31.823 0.002 0.000 0.969 274 V HN 0.144 nan 8.190 nan 0.000 0.482 275 K N 3.568 124.013 120.400 0.074 0.000 2.491 275 K HA 0.301 4.624 4.320 0.005 0.000 0.279 275 K C 1.178 177.824 176.600 0.077 0.000 1.026 275 K CA 1.281 57.598 56.287 0.050 0.000 1.070 275 K CB -0.096 32.419 32.500 0.024 0.000 0.887 275 K HN 1.022 nan 8.250 nan 0.000 0.481 276 G N 3.333 112.110 108.800 -0.039 0.000 2.234 276 G HA2 -0.249 3.714 3.960 0.005 0.000 0.235 276 G HA3 -0.249 3.714 3.960 0.005 0.000 0.235 276 G C 0.324 174.903 174.900 -0.535 0.000 0.997 276 G CA 0.156 45.098 45.100 -0.262 0.000 0.623 276 G HN 0.571 nan 8.290 nan 0.000 0.514 277 F N 1.700 121.599 119.950 -0.084 0.000 2.775 277 F HA 0.436 4.966 4.527 0.005 0.000 0.313 277 F C 0.539 176.285 175.800 -0.091 0.000 1.121 277 F CA -0.707 57.234 58.000 -0.098 0.000 1.206 277 F CB 0.657 39.588 39.000 -0.114 0.000 1.052 277 F HN -0.000 nan 8.300 nan 0.000 0.524 278 E N 0.575 120.795 120.200 0.034 0.000 2.558 278 E HA 0.316 4.669 4.350 0.005 0.000 0.255 278 E C 1.362 177.953 176.600 -0.016 0.000 0.968 278 E CA 1.371 57.774 56.400 0.006 0.000 0.939 278 E CB -0.044 29.644 29.700 -0.020 0.000 0.921 278 E HN 0.472 nan 8.360 nan 0.000 0.477 279 G N 2.580 111.374 108.800 -0.010 0.000 2.199 279 G HA2 -0.335 3.628 3.960 0.005 0.000 0.254 279 G HA3 -0.335 3.628 3.960 0.005 0.000 0.254 279 G C 0.180 175.068 174.900 -0.019 0.000 0.982 279 G CA 0.189 45.273 45.100 -0.027 0.000 0.632 279 G HN 0.411 nan 8.290 nan 0.000 0.529 280 K N -0.404 119.996 120.400 0.001 0.000 2.126 280 K HA 0.576 4.899 4.320 0.005 0.000 0.257 280 K C -0.255 176.366 176.600 0.036 0.000 1.007 280 K CA -0.731 55.562 56.287 0.009 0.000 0.928 280 K CB 1.002 33.522 32.500 0.033 0.000 1.013 280 K HN 0.087 nan 8.250 nan 0.000 0.473 281 F N 0.696 120.575 119.950 -0.117 0.000 2.371 281 F HA 0.435 4.965 4.527 0.005 0.000 0.329 281 F C -0.590 175.057 175.800 -0.254 0.000 1.107 281 F CA -0.249 57.656 58.000 -0.159 0.000 1.137 281 F CB 1.083 39.979 39.000 -0.172 0.000 1.214 281 F HN 0.515 nan 8.300 nan 0.000 0.536 282 A N 4.544 126.734 122.820 -1.050 0.000 2.465 282 A HA 0.283 4.606 4.320 0.005 0.000 0.292 282 A C -0.080 176.972 177.584 -0.886 0.000 1.041 282 A CA -0.614 50.963 52.037 -0.767 0.000 0.718 282 A CB 0.783 19.475 19.000 -0.514 0.000 1.266 282 A HN 0.803 nan 8.150 nan 0.000 0.403 283 D N 0.762 120.874 120.400 -0.480 0.000 2.144 283 D HA 0.045 4.687 4.640 0.005 0.000 0.200 283 D C 0.308 176.729 176.300 0.201 0.000 0.978 283 D CA 2.400 56.343 54.000 -0.094 0.000 0.833 283 D CB 0.221 41.029 40.800 0.013 0.000 0.961 283 D HN 0.763 nan 8.370 nan 0.000 0.470 284 W N -0.382 120.757 121.300 -0.268 0.000 2.982 284 W HA 0.289 4.952 4.660 0.005 0.000 0.344 284 W C -1.708 174.721 176.519 -0.149 0.000 1.215 284 W CA -0.872 56.402 57.345 -0.118 0.000 1.182 284 W CB 0.341 29.844 29.460 0.071 0.000 1.437 284 W HN -0.345 nan 8.180 nan 0.000 0.570 285 T N 0.348 114.722 114.554 -0.301 0.000 2.771 285 T HA 0.222 4.575 4.350 0.005 0.000 0.281 285 T C -0.509 174.008 174.700 -0.304 0.000 0.982 285 T CA -0.452 61.391 62.100 -0.430 0.000 0.978 285 T CB 1.058 69.785 68.868 -0.236 0.000 0.930 285 T HN 0.646 nan 8.240 nan 0.000 0.447 286 H N 5.420 124.205 119.070 -0.476 0.000 3.046 286 H HA 0.080 4.639 4.556 0.005 0.000 0.303 286 H C -1.663 173.586 175.328 -0.132 0.000 1.002 286 H CA -1.426 54.536 56.048 -0.143 0.000 1.460 286 H CB 1.319 30.996 29.762 -0.142 0.000 1.493 286 H HN 0.417 nan 8.280 nan 0.000 0.559 287 P HA 0.017 nan 4.420 nan 0.000 0.241 287 P C 0.770 177.882 177.300 -0.313 0.000 1.191 287 P CA 0.679 63.716 63.100 -0.106 0.000 0.771 287 P CB 0.286 31.993 31.700 0.012 0.000 0.929 288 A N 0.967 123.508 122.820 -0.465 0.000 1.871 288 A HA -0.025 4.298 4.320 0.005 0.000 0.211 288 A C 2.308 179.497 177.584 -0.658 0.000 1.207 288 A CA 1.662 53.043 52.037 -1.094 0.000 0.620 288 A CB -1.100 17.104 19.000 -1.326 0.000 0.860 288 A HN 0.306 nan 8.150 nan 0.000 0.450 289 S N -1.524 114.010 115.700 -0.277 0.000 2.501 289 S HA 0.059 4.532 4.470 0.005 0.000 0.220 289 S C 0.604 175.114 174.600 -0.149 0.000 0.997 289 S CA 0.766 58.852 58.200 -0.191 0.000 0.919 289 S CB -0.005 63.137 63.200 -0.096 0.000 0.778 289 S HN 0.389 nan 8.310 nan 0.000 0.523 290 K N 0.960 121.283 120.400 -0.129 0.000 3.160 290 K HA -0.107 4.216 4.320 0.005 0.000 0.280 290 K C -0.733 175.752 176.600 -0.191 0.000 1.154 290 K CA 0.999 57.205 56.287 -0.135 0.000 0.822 290 K CB -3.120 29.314 32.500 -0.110 0.000 1.239 290 K HN 0.571 nan 8.250 nan 0.000 0.489 291 T N 2.689 117.123 114.554 -0.199 0.000 2.771 291 T HA 0.340 4.693 4.350 0.005 0.000 0.291 291 T C -2.464 171.971 174.700 -0.442 0.000 0.954 291 T CA -1.454 60.461 62.100 -0.309 0.000 1.045 291 T CB 1.524 70.240 68.868 -0.252 0.000 0.917 291 T HN -0.102 nan 8.240 nan 0.000 0.484 292 P HA 0.200 nan 4.420 nan 0.000 0.269 292 P C -0.514 176.423 177.300 -0.605 0.000 1.252 292 P CA -0.235 62.472 63.100 -0.655 0.000 0.780 292 P CB 0.270 31.473 31.700 -0.828 0.000 0.829 293 M N 3.795 122.941 119.600 -0.756 0.000 2.423 293 M HA 0.436 4.919 4.480 0.005 0.000 0.335 293 M C 0.256 176.195 176.300 -0.602 0.000 1.177 293 M CA -0.868 53.949 55.300 -0.805 0.000 1.038 293 M CB 0.894 32.528 32.600 -1.610 0.000 1.641 293 M HN 0.174 nan 8.290 nan 0.000 0.455 294 I N 1.662 122.027 120.570 -0.342 0.000 2.428 294 I HA 0.361 4.534 4.170 0.005 0.000 0.296 294 I C 0.068 176.160 176.117 -0.042 0.000 0.985 294 I CA -0.722 60.449 61.300 -0.216 0.000 1.260 294 I CB 1.404 39.261 38.000 -0.237 0.000 1.389 294 I HN 0.532 nan 8.210 nan 0.000 0.484 295 K N 4.484 124.845 120.400 -0.066 0.000 2.206 295 K HA 0.739 5.062 4.320 0.005 0.000 0.264 295 K C -0.966 175.537 176.600 -0.161 0.000 0.967 295 K CA -0.315 55.875 56.287 -0.163 0.000 0.844 295 K CB 1.627 33.851 32.500 -0.459 0.000 1.099 295 K HN 0.674 nan 8.250 nan 0.000 0.441 296 A N 3.733 126.435 122.820 -0.196 0.000 2.312 296 A HA 0.648 4.971 4.320 0.005 0.000 0.328 296 A C -1.133 176.226 177.584 -0.374 0.000 1.158 296 A CA -0.527 51.379 52.037 -0.218 0.000 0.821 296 A CB 0.859 19.662 19.000 -0.329 0.000 1.170 296 A HN 0.718 nan 8.150 nan 0.000 0.490 297 Q N 0.123 119.676 119.800 -0.412 0.000 2.359 297 Q HA 0.450 4.793 4.340 0.005 0.000 0.274 297 Q C -1.054 174.596 176.000 -0.582 0.000 1.074 297 Q CA -0.658 54.776 55.803 -0.615 0.000 0.810 297 Q CB 1.473 29.708 28.738 -0.838 0.000 1.342 297 Q HN 0.945 nan 8.270 nan 0.000 0.427 298 H N -0.988 118.130 119.070 0.080 0.000 1.866 298 H HA -0.150 4.409 4.556 0.005 0.000 0.324 298 H C -2.162 173.198 175.328 0.052 0.000 0.849 298 H CA 0.047 56.161 56.048 0.111 0.000 1.069 298 H CB -1.260 28.602 29.762 0.166 0.000 1.560 298 H HN 0.353 nan 8.280 nan 0.000 0.300 299 P HA 0.065 nan 4.420 nan 0.000 0.218 299 P C 0.234 177.547 177.300 0.023 0.000 1.793 299 P CA -0.152 62.908 63.100 -0.067 0.000 0.941 299 P CB 0.524 31.939 31.700 -0.475 0.000 1.919 300 E N -0.297 119.999 120.200 0.161 0.000 2.058 300 E HA -0.218 4.135 4.350 0.005 0.000 0.194 300 E C 1.568 178.214 176.600 0.078 0.000 0.997 300 E CA 1.512 57.995 56.400 0.138 0.000 0.801 300 E CB -0.857 28.904 29.700 0.102 0.000 0.746 300 E HN 0.320 nan 8.360 nan 0.000 0.450 301 Y N 1.434 121.731 120.300 -0.004 0.000 2.128 301 Y HA -0.247 4.306 4.550 0.004 0.000 0.284 301 Y C 1.779 177.626 175.900 -0.088 0.000 1.154 301 Y CA 2.046 60.127 58.100 -0.031 0.000 1.149 301 Y CB 0.041 38.490 38.460 -0.019 0.000 0.976 301 Y HN 0.010 nan 8.280 nan 0.000 0.505 302 E N -1.305 118.872 120.200 -0.039 0.000 2.208 302 E HA -0.097 4.256 4.350 0.005 0.000 0.193 302 E C 2.078 178.631 176.600 -0.077 0.000 0.988 302 E CA 1.534 57.842 56.400 -0.154 0.000 0.828 302 E CB -0.364 29.379 29.700 0.072 0.000 0.763 302 E HN 0.371 nan 8.360 nan 0.000 0.478 303 T N 0.101 114.657 114.554 0.004 0.000 2.770 303 T HA -0.150 4.203 4.350 0.005 0.000 0.263 303 T C 1.373 176.072 174.700 -0.002 0.000 1.039 303 T CA 1.176 63.325 62.100 0.083 0.000 1.142 303 T CB -0.491 68.469 68.868 0.153 0.000 0.868 303 T HN 0.452 nan 8.240 nan 0.000 0.435 304 W N 1.787 122.938 121.300 -0.249 0.000 2.363 304 W HA -0.012 4.651 4.660 0.004 0.000 0.296 304 W C 1.850 178.143 176.519 -0.376 0.000 1.212 304 W CA 0.415 57.567 57.345 -0.322 0.000 1.260 304 W CB -0.519 28.658 29.460 -0.473 0.000 1.131 304 W HN 0.220 nan 8.180 nan 0.000 0.530 305 I N 2.391 122.479 120.570 -0.804 0.000 2.264 305 I HA -0.342 3.831 4.170 0.005 0.000 0.248 305 I C 1.232 176.799 176.117 -0.916 0.000 1.111 305 I CA 2.227 62.774 61.300 -1.255 0.000 1.382 305 I CB -0.380 36.915 38.000 -1.176 0.000 1.060 305 I HN 0.223 nan 8.210 nan 0.000 0.418 306 N N 0.073 118.426 118.700 -0.578 0.000 2.328 306 N HA 0.182 4.925 4.740 0.005 0.000 0.247 306 N C 0.090 175.420 175.510 -0.299 0.000 1.165 306 N CA -0.050 52.774 53.050 -0.377 0.000 0.873 306 N CB -0.162 38.191 38.487 -0.223 0.000 1.125 306 N HN 0.178 nan 8.380 nan 0.000 0.513 307 G N -0.601 107.977 108.800 -0.370 0.000 2.504 307 G HA2 0.278 4.240 3.960 0.005 0.000 0.288 307 G HA3 0.278 4.240 3.960 0.005 0.000 0.288 307 G C 0.986 175.734 174.900 -0.255 0.000 1.182 307 G CA -0.044 44.908 45.100 -0.248 0.000 0.894 307 G HN 0.163 nan 8.290 nan 0.000 0.521 308 T N -1.638 112.794 114.554 -0.203 0.000 2.822 308 T HA -0.239 4.114 4.350 0.005 0.000 0.270 308 T C 1.783 176.315 174.700 -0.280 0.000 1.064 308 T CA 2.411 64.370 62.100 -0.236 0.000 1.131 308 T CB -0.415 68.308 68.868 -0.242 0.000 0.858 308 T HN 0.586 nan 8.240 nan 0.000 0.483 309 H N -0.050 118.911 119.070 -0.182 0.000 2.344 309 H HA 0.342 4.901 4.556 0.005 0.000 0.307 309 H C 2.682 177.889 175.328 -0.201 0.000 1.057 309 H CA 1.181 57.169 56.048 -0.099 0.000 1.373 309 H CB -0.691 29.090 29.762 0.032 0.000 1.421 309 H HN 0.452 nan 8.280 nan 0.000 0.532 310 G N 0.481 109.018 108.800 -0.438 0.000 2.469 310 G HA2 -0.327 3.636 3.960 0.005 0.000 0.219 310 G HA3 -0.327 3.636 3.960 0.005 0.000 0.219 310 G C 1.878 176.394 174.900 -0.641 0.000 1.150 310 G CA 0.982 45.444 45.100 -1.063 0.000 0.763 310 G HN 0.504 nan 8.290 nan 0.000 0.561 311 A N 0.707 123.240 122.820 -0.477 0.000 2.024 311 A HA 0.289 4.612 4.320 0.005 0.000 0.220 311 A C 2.411 179.875 177.584 -0.200 0.000 1.164 311 A CA 2.082 53.930 52.037 -0.315 0.000 0.643 311 A CB -0.379 18.474 19.000 -0.245 0.000 0.806 311 A HN 0.959 nan 8.150 nan 0.000 0.451 312 A N -1.800 120.923 122.820 -0.161 0.000 2.415 312 A HA 0.466 4.789 4.320 0.005 0.000 0.248 312 A C 1.517 179.083 177.584 -0.030 0.000 1.299 312 A CA 0.887 52.873 52.037 -0.084 0.000 0.899 312 A CB -1.018 17.936 19.000 -0.076 0.000 0.997 312 A HN 1.854 nan 8.150 nan 0.000 0.506 313 G N -1.116 107.663 108.800 -0.036 0.000 2.143 313 G HA2 -0.199 3.764 3.960 0.005 0.000 0.248 313 G HA3 -0.199 3.764 3.960 0.005 0.000 0.248 313 G C 0.102 175.087 174.900 0.141 0.000 0.991 313 G CA 0.253 45.383 45.100 0.051 0.000 0.689 313 G HN 0.826 nan 8.290 nan 0.000 0.522 314 V N 1.108 121.131 119.914 0.183 0.000 2.406 314 V HA 0.594 4.716 4.120 0.005 0.000 0.272 314 V C 0.834 177.201 176.094 0.455 0.000 1.043 314 V CA 0.139 62.603 62.300 0.274 0.000 0.915 314 V CB 1.448 33.465 31.823 0.323 0.000 0.988 314 V HN 0.293 nan 8.190 nan 0.000 0.466 315 T N 3.596 118.309 114.554 0.264 0.000 2.929 315 T HA 0.199 4.552 4.350 0.005 0.000 0.284 315 T C 1.255 175.879 174.700 -0.125 0.000 1.014 315 T CA -0.484 61.684 62.100 0.113 0.000 1.051 315 T CB 1.336 70.239 68.868 0.058 0.000 1.028 315 T HN 0.846 nan 8.240 nan 0.000 0.485 316 C N 1.683 120.712 119.300 -0.450 0.000 2.393 316 C HA -0.108 4.355 4.460 0.005 0.000 0.276 316 C C 2.970 177.909 174.990 -0.085 0.000 1.215 316 C CA 0.912 59.748 59.018 -0.304 0.000 1.743 316 C CB -1.610 25.879 27.740 -0.418 0.000 2.044 316 C HN 1.002 nan 8.230 nan 0.000 0.464 317 A N 1.062 123.817 122.820 -0.108 0.000 1.978 317 A HA -0.205 4.118 4.320 0.005 0.000 0.220 317 A C 1.760 179.284 177.584 -0.100 0.000 1.170 317 A CA 2.164 54.161 52.037 -0.067 0.000 0.636 317 A CB -0.594 18.361 19.000 -0.075 0.000 0.810 317 A HN 0.588 nan 8.150 nan 0.000 0.448 318 D N -0.636 119.714 120.400 -0.083 0.000 2.149 318 D HA -0.124 4.519 4.640 0.005 0.000 0.198 318 D C 1.869 178.114 176.300 -0.092 0.000 0.990 318 D CA 1.582 55.530 54.000 -0.085 0.000 0.839 318 D CB -0.328 40.469 40.800 -0.006 0.000 0.948 318 D HN 0.503 nan 8.370 nan 0.000 0.460 319 C N -0.871 118.377 119.300 -0.086 0.000 2.487 319 C HA 0.100 4.562 4.460 0.005 0.000 0.311 319 C C 2.241 177.076 174.990 -0.258 0.000 1.367 319 C CA -0.159 58.758 59.018 -0.169 0.000 1.865 319 C CB -0.494 27.122 27.740 -0.206 0.000 2.277 319 C HN 0.430 nan 8.230 nan 0.000 0.521 320 H N -0.449 118.579 119.070 -0.070 0.000 2.563 320 H HA 0.261 4.820 4.556 0.005 0.000 0.264 320 H C 0.836 176.146 175.328 -0.031 0.000 0.957 320 H CA 0.824 56.845 56.048 -0.044 0.000 1.173 320 H CB 0.196 29.957 29.762 -0.001 0.000 1.420 320 H HN 0.442 nan 8.280 nan 0.000 0.551 321 M N 1.473 121.086 119.600 0.022 0.000 3.075 321 M HA 0.116 4.599 4.480 0.005 0.000 0.340 321 M C 0.192 176.394 176.300 -0.163 0.000 1.329 321 M CA -0.305 54.955 55.300 -0.068 0.000 0.778 321 M CB 0.954 33.523 32.600 -0.053 0.000 1.389 321 M HN -0.037 nan 8.290 nan 0.000 0.499 322 S N -0.510 115.107 115.700 -0.139 0.000 2.584 322 S HA 0.306 4.779 4.470 0.005 0.000 0.270 322 S C -0.362 174.172 174.600 -0.109 0.000 1.346 322 S CA -0.232 57.860 58.200 -0.181 0.000 1.018 322 S CB 0.517 63.666 63.200 -0.086 0.000 0.899 322 S HN 0.318 nan 8.310 nan 0.000 0.542 323 Y N 0.623 120.948 120.300 0.042 0.000 2.425 323 Y HA 0.465 5.018 4.550 0.005 0.000 0.331 323 Y C 1.208 177.138 175.900 0.050 0.000 1.157 323 Y CA -0.106 58.025 58.100 0.052 0.000 1.372 323 Y CB 0.537 39.029 38.460 0.054 0.000 1.253 323 Y HN 0.816 nan 8.280 nan 0.000 0.536 324 T N 3.994 118.686 114.554 0.230 0.000 2.921 324 T HA 0.465 4.818 4.350 0.005 0.000 0.297 324 T C -0.677 174.096 174.700 0.121 0.000 1.013 324 T CA -1.034 61.153 62.100 0.146 0.000 0.990 324 T CB 0.509 69.450 68.868 0.121 0.000 1.023 324 T HN 0.668 nan 8.240 nan 0.000 0.447 325 R N 3.533 124.088 120.500 0.091 0.000 2.870 325 R HA 0.279 4.622 4.340 0.005 0.000 0.254 325 R C 1.141 177.475 176.300 0.056 0.000 1.392 325 R CA -0.212 55.927 56.100 0.066 0.000 1.322 325 R CB 0.129 30.461 30.300 0.052 0.000 1.205 325 R HN 0.700 nan 8.270 nan 0.000 0.597 326 S N -0.834 114.902 115.700 0.059 0.000 2.523 326 S HA 0.000 4.473 4.470 0.005 0.000 0.217 326 S C 0.325 174.948 174.600 0.038 0.000 0.996 326 S CA -0.333 57.895 58.200 0.046 0.000 0.921 326 S CB 0.362 63.590 63.200 0.047 0.000 0.829 326 S HN 0.372 nan 8.310 nan 0.000 0.495 327 D N 1.912 122.337 120.400 0.042 0.000 2.460 327 D HA 0.357 5.000 4.640 0.005 0.000 0.232 327 D C 0.019 176.337 176.300 0.030 0.000 1.079 327 D CA -0.037 53.985 54.000 0.037 0.000 0.864 327 D CB 0.462 41.290 40.800 0.047 0.000 1.048 327 D HN -0.041 nan 8.370 nan 0.000 0.523 328 D N 2.443 122.857 120.400 0.023 0.000 3.750 328 D HA -0.274 4.369 4.640 0.005 0.000 0.149 328 D C 0.393 176.707 176.300 0.022 0.000 0.867 328 D CA 0.988 55.000 54.000 0.019 0.000 1.010 328 D CB -0.223 40.587 40.800 0.016 0.000 0.462 328 D HN 0.349 nan 8.370 nan 0.000 0.436 329 K N 1.413 121.825 120.400 0.020 0.000 2.440 329 K HA 0.253 4.576 4.320 0.005 0.000 0.206 329 K C -0.253 176.359 176.600 0.021 0.000 1.025 329 K CA 0.142 56.442 56.287 0.022 0.000 1.135 329 K CB 0.314 32.824 32.500 0.018 0.000 0.856 329 K HN 0.213 nan 8.250 nan 0.000 0.502 330 K N 0.918 121.331 120.400 0.022 0.000 2.174 330 K HA 0.230 4.553 4.320 0.005 0.000 0.275 330 K C -0.198 176.418 176.600 0.026 0.000 1.015 330 K CA -0.435 55.863 56.287 0.017 0.000 0.933 330 K CB 1.134 33.645 32.500 0.020 0.000 1.025 330 K HN -0.149 nan 8.250 nan 0.000 0.463 331 K N 2.797 123.198 120.400 0.002 0.000 2.412 331 K HA 0.145 4.468 4.320 0.005 0.000 0.281 331 K C 0.170 176.800 176.600 0.051 0.000 1.027 331 K CA 0.017 56.309 56.287 0.008 0.000 0.989 331 K CB 0.186 32.602 32.500 -0.140 0.000 0.935 331 K HN 0.503 nan 8.250 nan 0.000 0.475 332 I N -1.856 118.790 120.570 0.128 0.000 3.002 332 I HA 0.404 4.577 4.170 0.005 0.000 0.310 332 I C -0.574 175.716 176.117 0.289 0.000 1.087 332 I CA -0.824 60.584 61.300 0.181 0.000 1.017 332 I CB 2.354 40.443 38.000 0.148 0.000 1.226 332 I HN 0.195 nan 8.210 nan 0.000 0.443 333 S N 2.340 118.239 115.700 0.331 0.000 2.452 333 S HA 0.230 4.703 4.470 0.005 0.000 0.284 333 S C 0.016 174.751 174.600 0.225 0.000 1.171 333 S CA -0.434 57.951 58.200 0.308 0.000 1.064 333 S CB 0.868 64.233 63.200 0.275 0.000 0.967 333 S HN 0.698 nan 8.310 nan 0.000 0.484 334 S N 1.953 117.717 115.700 0.106 0.000 2.544 334 S HA -0.016 4.457 4.470 0.005 0.000 0.290 334 S C 0.167 174.698 174.600 -0.115 0.000 1.276 334 S CA 0.009 58.242 58.200 0.055 0.000 1.075 334 S CB -0.020 63.207 63.200 0.044 0.000 0.849 334 S HN 0.725 nan 8.310 nan 0.000 0.494 335 H N 3.244 122.160 119.070 -0.257 0.000 2.487 335 H HA 0.247 4.806 4.556 0.004 0.000 0.290 335 H C -0.938 173.827 175.328 -0.940 0.000 1.081 335 H CA -0.323 55.311 56.048 -0.690 0.000 1.116 335 H CB 0.148 29.640 29.762 -0.451 0.000 1.560 335 H HN 0.642 nan 8.280 nan 0.000 0.548 336 W N 2.012 122.947 121.300 -0.609 0.000 2.367 336 W HA 0.206 4.869 4.660 0.004 0.000 0.329 336 W C -1.171 175.137 176.519 -0.351 0.000 1.066 336 W CA -1.655 55.436 57.345 -0.424 0.000 1.435 336 W CB 0.009 29.347 29.460 -0.203 0.000 1.296 336 W HN 0.206 nan 8.180 nan 0.000 0.401 337 W N 7.111 128.456 121.300 0.075 0.000 2.367 337 W HA 0.371 5.033 4.660 0.003 0.000 0.329 337 W C 0.349 176.709 176.519 -0.264 0.000 1.066 337 W CA -0.357 56.899 57.345 -0.149 0.000 1.435 337 W CB 0.421 29.702 29.460 -0.298 0.000 1.296 337 W HN 0.218 nan 8.180 nan 0.000 0.401 338 T N 0.754 115.241 114.554 -0.112 0.000 2.606 338 T HA 0.226 4.579 4.350 0.005 0.000 0.289 338 T C -0.550 174.086 174.700 -0.108 0.000 1.113 338 T CA -0.342 61.615 62.100 -0.238 0.000 1.106 338 T CB 1.155 69.621 68.868 -0.671 0.000 1.611 338 T HN 0.028 nan 8.240 nan 0.000 0.471 339 S N 1.252 116.831 115.700 -0.201 0.000 2.499 339 S HA 0.413 4.886 4.470 0.005 0.000 0.275 339 S C -1.839 172.599 174.600 -0.268 0.000 1.257 339 S CA -1.254 56.859 58.200 -0.145 0.000 1.050 339 S CB 0.923 64.053 63.200 -0.117 0.000 0.937 339 S HN 0.443 nan 8.310 nan 0.000 0.490 340 P HA -0.022 nan 4.420 nan 0.000 0.225 340 P C 0.896 178.061 177.300 -0.225 0.000 1.148 340 P CA 1.011 63.934 63.100 -0.297 0.000 0.779 340 P CB 0.094 31.588 31.700 -0.343 0.000 0.780 341 M N -1.585 117.894 119.600 -0.201 0.000 2.563 341 M HA 0.059 4.542 4.480 0.005 0.000 0.231 341 M C 1.269 177.502 176.300 -0.112 0.000 1.136 341 M CA 0.825 56.037 55.300 -0.148 0.000 1.026 341 M CB -0.318 32.202 32.600 -0.134 0.000 1.597 341 M HN 0.027 nan 8.290 nan 0.000 0.495 342 K N 0.372 120.683 120.400 -0.149 0.000 2.305 342 K HA -0.041 4.282 4.320 0.005 0.000 0.199 342 K C 0.297 176.875 176.600 -0.037 0.000 1.047 342 K CA 0.464 56.689 56.287 -0.103 0.000 0.976 342 K CB 0.124 32.503 32.500 -0.202 0.000 0.765 342 K HN 0.163 nan 8.250 nan 0.000 0.474 343 D N 1.627 121.992 120.400 -0.058 0.000 2.380 343 D HA 0.048 4.691 4.640 0.005 0.000 0.230 343 D C -1.645 174.650 176.300 -0.008 0.000 1.154 343 D CA -2.471 51.528 54.000 -0.002 0.000 0.859 343 D CB 1.352 42.149 40.800 -0.005 0.000 1.045 343 D HN -0.106 nan 8.370 nan 0.000 0.495 344 P HA -0.116 nan 4.420 nan 0.000 0.226 344 P C 0.297 177.602 177.300 0.009 0.000 1.146 344 P CA 0.758 63.862 63.100 0.006 0.000 0.773 344 P CB 0.503 32.214 31.700 0.017 0.000 0.772 345 E N -0.839 119.370 120.200 0.015 0.000 2.476 345 E HA 0.172 4.524 4.350 0.005 0.000 0.196 345 E C 0.917 177.527 176.600 0.017 0.000 1.029 345 E CA -0.395 56.018 56.400 0.021 0.000 0.896 345 E CB -0.282 29.436 29.700 0.030 0.000 1.012 345 E HN 0.087 nan 8.360 nan 0.000 0.475 346 M N 0.248 119.847 119.600 -0.002 0.000 2.282 346 M HA -0.316 4.167 4.480 0.005 0.000 0.199 346 M C 1.246 177.548 176.300 0.004 0.000 0.349 346 M CA 0.647 55.937 55.300 -0.018 0.000 0.416 346 M CB -1.766 30.824 32.600 -0.018 0.000 1.366 346 M HN 0.147 nan 8.290 nan 0.000 0.907 347 R N 0.825 121.334 120.500 0.014 0.000 2.127 347 R HA -0.043 4.300 4.340 0.005 0.000 0.238 347 R C 2.113 178.432 176.300 0.032 0.000 1.134 347 R CA 2.044 58.163 56.100 0.032 0.000 0.975 347 R CB -0.112 30.212 30.300 0.041 0.000 0.865 347 R HN 0.548 nan 8.270 nan 0.000 0.447 348 A N -0.119 122.702 122.820 0.002 0.000 1.986 348 A HA -0.206 4.117 4.320 0.005 0.000 0.220 348 A C 2.227 179.826 177.584 0.024 0.000 1.171 348 A CA 1.710 53.740 52.037 -0.013 0.000 0.640 348 A CB -0.730 18.223 19.000 -0.078 0.000 0.811 348 A HN 0.637 nan 8.150 nan 0.000 0.451 349 C N -1.567 117.763 119.300 0.050 0.000 2.563 349 C HA 0.202 4.665 4.460 0.005 0.000 0.268 349 C C 2.161 177.262 174.990 0.186 0.000 1.365 349 C CA -0.120 58.987 59.018 0.149 0.000 1.754 349 C CB -1.024 26.793 27.740 0.128 0.000 1.932 349 C HN 0.497 nan 8.230 nan 0.000 0.536 350 R N 1.054 121.622 120.500 0.113 0.000 2.335 350 R HA 0.052 4.395 4.340 0.005 0.000 0.223 350 R C 1.512 177.862 176.300 0.083 0.000 0.940 350 R CA 0.313 56.478 56.100 0.108 0.000 1.086 350 R CB 0.034 30.382 30.300 0.080 0.000 1.073 350 R HN 0.611 nan 8.270 nan 0.000 0.504 351 Q N -0.568 119.275 119.800 0.072 0.000 2.200 351 Q HA 0.001 4.344 4.340 0.005 0.000 0.197 351 Q C 2.127 178.135 176.000 0.014 0.000 0.953 351 Q CA 0.838 56.671 55.803 0.049 0.000 0.851 351 Q CB -0.365 28.408 28.738 0.057 0.000 0.938 351 Q HN 0.250 nan 8.270 nan 0.000 0.488 352 C N 0.810 120.099 119.300 -0.019 0.000 2.440 352 C HA -0.075 4.388 4.460 0.005 0.000 0.278 352 C C 1.308 176.115 174.990 -0.305 0.000 1.295 352 C CA 0.371 59.285 59.018 -0.173 0.000 1.738 352 C CB -0.768 26.822 27.740 -0.250 0.000 1.987 352 C HN 0.417 nan 8.230 nan 0.000 0.492 353 H N -0.004 119.110 119.070 0.074 0.000 2.412 353 H HA 0.151 4.710 4.556 0.005 0.000 0.239 353 H C 1.283 176.640 175.328 0.049 0.000 1.388 353 H CA 0.358 56.448 56.048 0.070 0.000 1.148 353 H CB 0.082 29.909 29.762 0.108 0.000 1.637 353 H HN 0.507 nan 8.280 nan 0.000 0.542 354 S N -0.261 115.492 115.700 0.089 0.000 2.561 354 S HA -0.116 4.357 4.470 0.005 0.000 0.225 354 S C 1.197 175.824 174.600 0.046 0.000 0.977 354 S CA 0.538 58.776 58.200 0.064 0.000 0.926 354 S CB 0.091 63.314 63.200 0.038 0.000 0.769 354 S HN 0.507 nan 8.310 nan 0.000 0.533 355 D N 0.148 120.574 120.400 0.043 0.000 2.367 355 D HA 0.081 4.724 4.640 0.005 0.000 0.207 355 D C 0.127 176.409 176.300 -0.030 0.000 1.034 355 D CA 0.047 54.048 54.000 0.002 0.000 0.861 355 D CB 0.073 40.866 40.800 -0.012 0.000 0.943 355 D HN 0.166 nan 8.370 nan 0.000 0.515 356 K N 1.535 121.941 120.400 0.009 0.000 2.123 356 K HA 0.305 4.628 4.320 0.005 0.000 0.259 356 K C 0.489 177.126 176.600 0.062 0.000 0.960 356 K CA -0.456 55.819 56.287 -0.020 0.000 0.872 356 K CB 1.609 34.148 32.500 0.066 0.000 1.079 356 K HN 0.118 nan 8.250 nan 0.000 0.440 357 T N -1.347 113.253 114.554 0.077 0.000 2.904 357 T HA 0.205 4.558 4.350 0.005 0.000 0.290 357 T C -1.740 173.030 174.700 0.116 0.000 1.018 357 T CA -1.571 60.583 62.100 0.089 0.000 1.075 357 T CB 0.960 69.876 68.868 0.080 0.000 0.986 357 T HN 0.120 nan 8.240 nan 0.000 0.523 358 P HA -0.135 nan 4.420 nan 0.000 0.216 358 P C 1.066 178.394 177.300 0.047 0.000 1.157 358 P CA 1.232 64.362 63.100 0.050 0.000 0.880 358 P CB -0.010 31.709 31.700 0.032 0.000 0.791 359 D N -2.098 118.337 120.400 0.057 0.000 2.144 359 D HA -0.193 4.450 4.640 0.005 0.000 0.199 359 D C 1.919 178.251 176.300 0.053 0.000 0.984 359 D CA 1.075 55.102 54.000 0.045 0.000 0.834 359 D CB -1.125 39.705 40.800 0.050 0.000 0.955 359 D HN 0.237 nan 8.370 nan 0.000 0.465 360 Y N 1.487 121.787 120.300 -0.001 0.000 2.128 360 Y HA -0.204 4.349 4.550 0.005 0.000 0.284 360 Y C 2.194 178.083 175.900 -0.018 0.000 1.154 360 Y CA 1.405 59.502 58.100 -0.004 0.000 1.149 360 Y CB -0.397 38.060 38.460 -0.004 0.000 0.976 360 Y HN -0.088 nan 8.280 nan 0.000 0.505 361 L N 0.120 121.367 121.223 0.041 0.000 2.017 361 L HA -0.267 4.076 4.340 0.005 0.000 0.208 361 L C 2.522 179.308 176.870 -0.140 0.000 1.073 361 L CA 1.790 56.591 54.840 -0.064 0.000 0.745 361 L CB -0.611 41.442 42.059 -0.010 0.000 0.894 361 L HN 0.154 nan 8.230 nan 0.000 0.432 362 K N 0.038 120.378 120.400 -0.100 0.000 2.044 362 K HA -0.204 4.119 4.320 0.005 0.000 0.210 362 K C 2.323 178.866 176.600 -0.095 0.000 1.049 362 K CA 1.927 58.155 56.287 -0.099 0.000 0.927 362 K CB -0.409 32.056 32.500 -0.059 0.000 0.713 362 K HN 0.415 nan 8.250 nan 0.000 0.443 363 S N 0.865 116.496 115.700 -0.115 0.000 2.419 363 S HA -0.083 4.389 4.470 0.005 0.000 0.233 363 S C 1.880 176.426 174.600 -0.091 0.000 1.016 363 S CA 0.676 58.821 58.200 -0.092 0.000 0.974 363 S CB -0.061 63.076 63.200 -0.105 0.000 0.786 363 S HN 0.167 nan 8.310 nan 0.000 0.492 364 R N 0.814 121.186 120.500 -0.214 0.000 2.127 364 R HA 0.260 4.603 4.340 0.005 0.000 0.217 364 R C 2.368 178.694 176.300 0.043 0.000 1.074 364 R CA 0.912 56.917 56.100 -0.157 0.000 0.991 364 R CB -1.489 28.626 30.300 -0.308 0.000 0.895 364 R HN 0.453 nan 8.270 nan 0.000 0.450 365 V N 1.876 121.788 119.914 -0.004 0.000 2.295 365 V HA -0.197 3.926 4.120 0.005 0.000 0.246 365 V C 2.459 178.586 176.094 0.055 0.000 1.049 365 V CA 1.580 63.883 62.300 0.004 0.000 1.024 365 V CB -0.528 31.119 31.823 -0.293 0.000 0.648 365 V HN 0.172 nan 8.190 nan 0.000 0.447 366 L N -1.383 119.861 121.223 0.035 0.000 2.201 366 L HA -0.150 4.193 4.340 0.005 0.000 0.212 366 L C 2.360 179.277 176.870 0.078 0.000 1.105 366 L CA 1.389 56.261 54.840 0.055 0.000 0.775 366 L CB -0.613 41.485 42.059 0.066 0.000 0.913 366 L HN 0.314 nan 8.230 nan 0.000 0.440 367 F N 0.987 120.922 119.950 -0.025 0.000 2.161 367 F HA -0.270 4.260 4.527 0.005 0.000 0.300 367 F C 2.390 178.187 175.800 -0.006 0.000 1.089 367 F CA 2.062 60.051 58.000 -0.017 0.000 1.282 367 F CB -0.126 38.855 39.000 -0.031 0.000 1.010 367 F HN -0.040 nan 8.300 nan 0.000 0.485 368 T N -0.395 114.295 114.554 0.226 0.000 2.814 368 T HA -0.126 4.227 4.350 0.005 0.000 0.254 368 T C 1.851 176.548 174.700 -0.004 0.000 1.037 368 T CA 1.164 63.345 62.100 0.135 0.000 1.143 368 T CB -0.240 68.739 68.868 0.185 0.000 0.866 368 T HN 0.294 nan 8.240 nan 0.000 0.431 369 Q N 0.966 120.728 119.800 -0.062 0.000 2.096 369 Q HA -0.143 4.200 4.340 0.005 0.000 0.204 369 Q C 2.363 178.122 176.000 -0.403 0.000 0.982 369 Q CA 1.227 56.849 55.803 -0.302 0.000 0.850 369 Q CB -0.207 28.251 28.738 -0.467 0.000 0.901 369 Q HN 0.380 nan 8.270 nan 0.000 0.422 370 K N 1.042 121.310 120.400 -0.221 0.000 2.097 370 K HA -0.138 4.185 4.320 0.005 0.000 0.205 370 K C 2.038 178.613 176.600 -0.041 0.000 1.050 370 K CA 0.959 57.199 56.287 -0.078 0.000 0.938 370 K CB 0.104 32.608 32.500 0.006 0.000 0.718 370 K HN 0.071 nan 8.250 nan 0.000 0.442 371 R N -0.396 120.050 120.500 -0.090 0.000 2.073 371 R HA -0.041 4.302 4.340 0.005 0.000 0.229 371 R C 2.332 178.615 176.300 -0.028 0.000 1.120 371 R CA 1.760 57.819 56.100 -0.069 0.000 0.967 371 R CB -0.232 30.008 30.300 -0.100 0.000 0.862 371 R HN 0.184 nan 8.270 nan 0.000 0.436 372 T N 0.698 115.232 114.554 -0.032 0.000 2.701 372 T HA -0.137 4.216 4.350 0.005 0.000 0.263 372 T C 1.385 176.090 174.700 0.009 0.000 1.040 372 T CA 1.260 63.356 62.100 -0.008 0.000 1.147 372 T CB -0.358 68.508 68.868 -0.003 0.000 0.865 372 T HN 0.121 nan 8.240 nan 0.000 0.426 373 F N 2.440 122.304 119.950 -0.143 0.000 2.069 373 F HA -0.188 4.342 4.527 0.005 0.000 0.298 373 F C 2.051 177.857 175.800 0.010 0.000 1.113 373 F CA 1.619 59.581 58.000 -0.064 0.000 1.214 373 F CB -0.373 38.569 39.000 -0.096 0.000 0.978 373 F HN 0.076 nan 8.300 nan 0.000 0.474 374 D N 0.322 120.817 120.400 0.159 0.000 2.123 374 D HA -0.219 4.423 4.640 0.005 0.000 0.196 374 D C 2.484 178.761 176.300 -0.038 0.000 0.992 374 D CA 1.289 55.334 54.000 0.074 0.000 0.833 374 D CB -0.657 40.196 40.800 0.088 0.000 0.954 374 D HN 0.334 nan 8.370 nan 0.000 0.455 375 L N 0.164 121.361 121.223 -0.043 0.000 2.093 375 L HA -0.140 4.203 4.340 0.005 0.000 0.208 375 L C 2.252 179.067 176.870 -0.092 0.000 1.085 375 L CA 0.513 55.320 54.840 -0.054 0.000 0.755 375 L CB -0.113 41.928 42.059 -0.031 0.000 0.904 375 L HN 0.074 nan 8.230 nan 0.000 0.435 376 L N 0.205 121.345 121.223 -0.138 0.000 1.970 376 L HA -0.267 4.076 4.340 0.005 0.000 0.212 376 L C 2.355 179.060 176.870 -0.274 0.000 1.071 376 L CA 1.936 56.661 54.840 -0.191 0.000 0.751 376 L CB -0.751 41.157 42.059 -0.253 0.000 0.889 376 L HN 0.150 nan 8.230 nan 0.000 0.432 377 L N -0.529 120.490 121.223 -0.340 0.000 2.043 377 L HA -0.279 4.064 4.340 0.005 0.000 0.212 377 L C 2.677 179.447 176.870 -0.168 0.000 1.075 377 L CA 1.436 56.116 54.840 -0.265 0.000 0.752 377 L CB -1.227 40.713 42.059 -0.198 0.000 0.891 377 L HN 0.460 nan 8.230 nan 0.000 0.432 378 A N 0.189 122.933 122.820 -0.127 0.000 1.858 378 A HA -0.171 4.152 4.320 0.005 0.000 0.216 378 A C 2.547 180.068 177.584 -0.105 0.000 1.190 378 A CA 1.869 53.855 52.037 -0.086 0.000 0.617 378 A CB -0.792 18.171 19.000 -0.062 0.000 0.827 378 A HN 0.409 nan 8.150 nan 0.000 0.443 379 A N -1.026 121.721 122.820 -0.123 0.000 2.019 379 A HA -0.183 4.140 4.320 0.005 0.000 0.219 379 A C 2.091 179.532 177.584 -0.239 0.000 1.164 379 A CA 1.630 53.602 52.037 -0.108 0.000 0.644 379 A CB -0.480 18.504 19.000 -0.027 0.000 0.805 379 A HN 0.686 nan 8.150 nan 0.000 0.449 380 Q N -0.656 118.899 119.800 -0.408 0.000 2.083 380 Q HA -0.144 4.199 4.340 0.005 0.000 0.198 380 Q C 1.946 177.756 176.000 -0.318 0.000 0.969 380 Q CA 1.374 56.800 55.803 -0.630 0.000 0.838 380 Q CB -0.124 28.215 28.738 -0.664 0.000 0.900 380 Q HN 0.747 nan 8.270 nan 0.000 0.436 381 E N 0.052 120.170 120.200 -0.136 0.000 2.051 381 E HA -0.168 4.185 4.350 0.005 0.000 0.192 381 E C 2.044 178.577 176.600 -0.111 0.000 0.991 381 E CA 1.260 57.627 56.400 -0.054 0.000 0.799 381 E CB -0.071 29.659 29.700 0.050 0.000 0.748 381 E HN 0.132 nan 8.360 nan 0.000 0.449 382 V N 0.430 120.295 119.914 -0.080 0.000 2.809 382 V HA -0.154 3.969 4.120 0.005 0.000 0.256 382 V C 2.189 178.262 176.094 -0.034 0.000 1.080 382 V CA 1.749 64.019 62.300 -0.050 0.000 1.102 382 V CB 0.124 31.925 31.823 -0.036 0.000 0.705 382 V HN 0.147 nan 8.190 nan 0.000 0.475 383 S N -1.024 114.656 115.700 -0.033 0.000 2.414 383 S HA -0.097 4.376 4.470 0.005 0.000 0.227 383 S C 1.849 176.507 174.600 0.096 0.000 1.022 383 S CA 1.548 59.792 58.200 0.074 0.000 0.958 383 S CB 0.032 63.399 63.200 0.278 0.000 0.797 383 S HN 0.475 nan 8.310 nan 0.000 0.493 384 V N 1.992 121.871 119.914 -0.058 0.000 2.358 384 V HA -0.132 3.991 4.120 0.005 0.000 0.246 384 V C 2.457 178.570 176.094 0.032 0.000 1.047 384 V CA 2.042 64.293 62.300 -0.083 0.000 1.035 384 V CB -0.570 30.838 31.823 -0.693 0.000 0.658 384 V HN 0.492 nan 8.190 nan 0.000 0.452 385 K N 0.319 120.694 120.400 -0.042 0.000 2.063 385 K HA -0.206 4.117 4.320 0.005 0.000 0.208 385 K C 2.183 178.801 176.600 0.030 0.000 1.048 385 K CA 1.655 57.944 56.287 0.004 0.000 0.928 385 K CB -0.358 32.132 32.500 -0.017 0.000 0.713 385 K HN 0.420 nan 8.250 nan 0.000 0.442 386 A N 1.168 123.986 122.820 -0.002 0.000 1.883 386 A HA -0.213 4.110 4.320 0.005 0.000 0.217 386 A C 1.987 179.525 177.584 -0.076 0.000 1.186 386 A CA 1.643 53.645 52.037 -0.057 0.000 0.624 386 A CB -0.985 17.953 19.000 -0.105 0.000 0.822 386 A HN 0.433 nan 8.150 nan 0.000 0.444 387 H N -0.878 118.171 119.070 -0.034 0.000 2.319 387 H HA -0.160 4.399 4.556 0.005 0.000 0.297 387 H C 2.204 177.516 175.328 -0.025 0.000 1.097 387 H CA 2.118 58.097 56.048 -0.116 0.000 1.285 387 H CB -0.200 29.463 29.762 -0.165 0.000 1.368 387 H HN 0.642 nan 8.280 nan 0.000 0.495 388 E N 0.888 121.261 120.200 0.287 0.000 2.077 388 E HA -0.098 4.255 4.350 0.005 0.000 0.193 388 E C 2.318 178.996 176.600 0.130 0.000 0.989 388 E CA 1.306 57.886 56.400 0.300 0.000 0.800 388 E CB -0.242 29.641 29.700 0.304 0.000 0.746 388 E HN 0.386 nan 8.360 nan 0.000 0.452 389 A N -0.040 122.817 122.820 0.060 0.000 1.898 389 A HA -0.100 4.223 4.320 0.005 0.000 0.216 389 A C 2.476 180.048 177.584 -0.021 0.000 1.181 389 A CA 1.532 53.574 52.037 0.009 0.000 0.620 389 A CB -0.685 18.302 19.000 -0.021 0.000 0.819 389 A HN 0.193 nan 8.150 nan 0.000 0.442 390 V N 0.194 120.080 119.914 -0.048 0.000 2.490 390 V HA -0.237 3.886 4.120 0.005 0.000 0.250 390 V C 2.611 178.673 176.094 -0.053 0.000 1.061 390 V CA 2.172 64.426 62.300 -0.076 0.000 1.064 390 V CB -0.871 30.879 31.823 -0.122 0.000 0.670 390 V HN 0.649 nan 8.190 nan 0.000 0.461 391 R N -0.082 120.391 120.500 -0.046 0.000 2.075 391 R HA -0.101 4.242 4.340 0.005 0.000 0.232 391 R C 2.294 178.618 176.300 0.040 0.000 1.126 391 R CA 1.500 57.565 56.100 -0.058 0.000 0.963 391 R CB -0.238 30.002 30.300 -0.101 0.000 0.858 391 R HN 0.441 nan 8.270 nan 0.000 0.435 392 L N 0.250 121.516 121.223 0.072 0.000 2.056 392 L HA -0.097 4.246 4.340 0.005 0.000 0.207 392 L C 2.672 179.614 176.870 0.119 0.000 1.078 392 L CA 1.329 56.232 54.840 0.105 0.000 0.749 392 L CB -0.426 41.684 42.059 0.085 0.000 0.901 392 L HN 0.294 nan 8.230 nan 0.000 0.433 393 A N -0.410 122.450 122.820 0.067 0.000 2.015 393 A HA -0.221 4.102 4.320 0.005 0.000 0.219 393 A C 2.121 179.846 177.584 0.236 0.000 1.163 393 A CA 1.669 53.774 52.037 0.113 0.000 0.646 393 A CB -0.759 18.242 19.000 0.002 0.000 0.806 393 A HN 0.531 nan 8.150 nan 0.000 0.448 394 N N -0.353 118.431 118.700 0.141 0.000 2.244 394 N HA -0.132 4.610 4.740 0.005 0.000 0.183 394 N C 1.135 176.760 175.510 0.192 0.000 1.016 394 N CA 1.362 54.506 53.050 0.156 0.000 0.866 394 N CB -0.006 38.510 38.487 0.047 0.000 0.980 394 N HN 0.656 nan 8.380 nan 0.000 0.430 395 E N -0.915 119.394 120.200 0.181 0.000 2.526 395 E HA -0.020 4.333 4.350 0.005 0.000 0.208 395 E C -0.507 176.194 176.600 0.167 0.000 0.997 395 E CA -0.480 56.014 56.400 0.157 0.000 0.961 395 E CB 0.186 29.977 29.700 0.151 0.000 1.030 395 E HN 0.257 nan 8.360 nan 0.000 0.483 396 Y N 2.318 122.658 120.300 0.066 0.000 2.811 396 Y HA -0.160 4.393 4.550 0.005 0.000 0.334 396 Y C 1.048 176.939 175.900 -0.014 0.000 1.247 396 Y CA 0.594 58.713 58.100 0.033 0.000 1.526 396 Y CB 0.559 39.049 38.460 0.049 0.000 1.284 396 Y HN -0.093 nan 8.280 nan 0.000 0.586 397 Q N 4.176 123.658 119.800 -0.530 0.000 2.247 397 Q HA 0.252 4.595 4.340 0.005 0.000 0.211 397 Q C 0.826 176.446 176.000 -0.633 0.000 0.861 397 Q CA 0.578 56.114 55.803 -0.446 0.000 0.949 397 Q CB 0.510 29.109 28.738 -0.230 0.000 1.115 397 Q HN 0.899 nan 8.270 nan 0.000 0.507 398 G N 0.229 108.229 108.800 -1.333 0.000 2.508 398 G HA2 0.481 4.444 3.960 0.005 0.000 0.278 398 G HA3 0.481 4.444 3.960 0.005 0.000 0.278 398 G C -0.622 174.048 174.900 -0.385 0.000 1.389 398 G CA -0.144 44.472 45.100 -0.806 0.000 1.050 398 G HN 0.225 nan 8.290 nan 0.000 0.522 399 A N -0.211 122.571 122.820 -0.062 0.000 2.491 399 A HA 0.441 4.764 4.320 0.005 0.000 0.261 399 A C 0.543 178.221 177.584 0.157 0.000 1.101 399 A CA 0.074 52.128 52.037 0.028 0.000 0.772 399 A CB -0.062 18.964 19.000 0.043 0.000 1.043 399 A HN 0.532 nan 8.150 nan 0.000 0.501 400 K N 1.697 122.133 120.400 0.060 0.000 2.090 400 K HA 0.584 4.907 4.320 0.005 0.000 0.249 400 K C 0.527 177.176 176.600 0.082 0.000 0.995 400 K CA -0.215 56.121 56.287 0.081 0.000 0.914 400 K CB 1.233 33.630 32.500 -0.172 0.000 1.057 400 K HN 0.789 nan 8.250 nan 0.000 0.462 401 A N 0.769 123.661 122.820 0.119 0.000 2.386 401 A HA 0.309 4.632 4.320 0.005 0.000 0.246 401 A C 1.131 178.770 177.584 0.092 0.000 1.089 401 A CA 0.489 52.579 52.037 0.088 0.000 0.790 401 A CB 0.141 19.181 19.000 0.067 0.000 1.042 401 A HN 0.864 nan 8.150 nan 0.000 0.497 402 A N 0.728 123.585 122.820 0.062 0.000 2.015 402 A HA 0.174 4.497 4.320 0.005 0.000 0.219 402 A C 1.740 179.362 177.584 0.064 0.000 1.163 402 A CA 1.788 53.857 52.037 0.053 0.000 0.646 402 A CB -0.673 18.347 19.000 0.033 0.000 0.806 402 A HN 1.495 nan 8.150 nan 0.000 0.448 403 G N -2.560 106.278 108.800 0.062 0.000 3.448 403 G HA2 0.192 4.155 3.960 0.005 0.000 0.261 403 G HA3 0.192 4.155 3.960 0.005 0.000 0.261 403 G C 0.846 175.783 174.900 0.062 0.000 1.173 403 G CA 0.344 45.471 45.100 0.046 0.000 0.835 403 G HN 0.475 nan 8.290 nan 0.000 0.534 404 Y N 1.411 121.701 120.300 -0.015 0.000 2.062 404 Y HA -0.322 4.231 4.550 0.005 0.000 0.276 404 Y C 2.172 178.062 175.900 -0.017 0.000 1.189 404 Y CA 2.452 60.543 58.100 -0.015 0.000 1.130 404 Y CB 0.142 38.605 38.460 0.006 0.000 0.959 404 Y HN 0.259 nan 8.280 nan 0.000 0.499 405 D N -0.120 120.314 120.400 0.056 0.000 2.084 405 D HA -0.191 4.452 4.640 0.005 0.000 0.194 405 D C 1.960 178.197 176.300 -0.104 0.000 0.990 405 D CA 1.620 55.601 54.000 -0.031 0.000 0.826 405 D CB -0.564 40.277 40.800 0.069 0.000 0.971 405 D HN 0.480 nan 8.370 nan 0.000 0.453 406 D N 0.071 120.430 120.400 -0.069 0.000 2.144 406 D HA -0.083 4.560 4.640 0.005 0.000 0.199 406 D C 2.321 178.547 176.300 -0.122 0.000 0.984 406 D CA 0.407 54.354 54.000 -0.087 0.000 0.834 406 D CB 0.119 40.881 40.800 -0.062 0.000 0.955 406 D HN 0.199 nan 8.370 nan 0.000 0.465 407 L N 0.082 121.221 121.223 -0.139 0.000 2.093 407 L HA -0.140 4.203 4.340 0.005 0.000 0.208 407 L C 2.605 179.350 176.870 -0.209 0.000 1.085 407 L CA 0.468 55.212 54.840 -0.159 0.000 0.755 407 L CB -0.281 41.691 42.059 -0.145 0.000 0.904 407 L HN 0.043 nan 8.230 nan 0.000 0.435 408 M N -0.337 119.080 119.600 -0.306 0.000 2.159 408 M HA -0.186 4.297 4.480 0.005 0.000 0.263 408 M C 2.317 178.530 176.300 -0.144 0.000 1.063 408 M CA 1.809 56.933 55.300 -0.292 0.000 1.110 408 M CB -0.832 31.515 32.600 -0.420 0.000 1.374 408 M HN 0.207 nan 8.290 nan 0.000 0.411 409 I N 0.212 120.711 120.570 -0.118 0.000 2.090 409 I HA -0.359 3.814 4.170 0.005 0.000 0.236 409 I C 2.523 178.578 176.117 -0.103 0.000 1.064 409 I CA 1.394 62.649 61.300 -0.076 0.000 1.324 409 I CB -0.546 37.361 38.000 -0.156 0.000 1.044 409 I HN 0.371 nan 8.210 nan 0.000 0.399 410 Q N 0.646 120.363 119.800 -0.138 0.000 2.197 410 Q HA -0.251 4.091 4.340 0.005 0.000 0.207 410 Q C 2.366 178.306 176.000 -0.100 0.000 0.984 410 Q CA 1.766 57.492 55.803 -0.129 0.000 0.869 410 Q CB -0.424 28.243 28.738 -0.119 0.000 0.906 410 Q HN 0.626 nan 8.270 nan 0.000 0.426 411 A N 1.517 124.276 122.820 -0.102 0.000 1.855 411 A HA -0.177 4.146 4.320 0.005 0.000 0.215 411 A C 2.070 179.608 177.584 -0.077 0.000 1.191 411 A CA 1.275 53.252 52.037 -0.100 0.000 0.613 411 A CB -0.378 18.544 19.000 -0.130 0.000 0.829 411 A HN 0.205 nan 8.150 nan 0.000 0.442 412 R N -0.823 119.661 120.500 -0.027 0.000 2.092 412 R HA -0.133 4.210 4.340 0.005 0.000 0.231 412 R C 2.227 178.592 176.300 0.108 0.000 1.119 412 R CA 1.398 57.508 56.100 0.016 0.000 0.970 412 R CB -0.261 30.083 30.300 0.072 0.000 0.864 412 R HN 0.638 nan 8.270 nan 0.000 0.440 413 E N 0.778 121.087 120.200 0.182 0.000 2.097 413 E HA -0.193 4.160 4.350 0.005 0.000 0.196 413 E C 1.775 178.374 176.600 -0.002 0.000 1.000 413 E CA 1.542 58.022 56.400 0.134 0.000 0.804 413 E CB 0.030 29.685 29.700 -0.075 0.000 0.740 413 E HN 0.104 nan 8.360 nan 0.000 0.454 414 M N -0.411 119.143 119.600 -0.077 0.000 2.236 414 M HA -0.041 4.442 4.480 0.005 0.000 0.266 414 M C 2.232 178.470 176.300 -0.105 0.000 1.070 414 M CA 0.664 55.886 55.300 -0.129 0.000 1.137 414 M CB -0.512 32.033 32.600 -0.091 0.000 1.378 414 M HN 0.093 nan 8.290 nan 0.000 0.426 415 V N 0.502 120.339 119.914 -0.128 0.000 2.287 415 V HA -0.300 3.823 4.120 0.005 0.000 0.248 415 V C 2.573 178.574 176.094 -0.155 0.000 1.053 415 V CA 2.131 64.300 62.300 -0.217 0.000 1.027 415 V CB -0.938 30.654 31.823 -0.386 0.000 0.646 415 V HN 0.478 nan 8.190 nan 0.000 0.447 416 R N 0.360 120.799 120.500 -0.102 0.000 2.083 416 R HA -0.233 4.110 4.340 0.005 0.000 0.237 416 R C 2.426 178.752 176.300 0.043 0.000 1.137 416 R CA 2.268 58.350 56.100 -0.030 0.000 0.951 416 R CB -0.280 30.047 30.300 0.045 0.000 0.851 416 R HN 0.479 nan 8.270 nan 0.000 0.434 417 K N -0.685 119.658 120.400 -0.095 0.000 2.062 417 K HA -0.055 4.268 4.320 0.005 0.000 0.205 417 K C 2.023 178.603 176.600 -0.032 0.000 1.051 417 K CA 1.405 57.452 56.287 -0.400 0.000 0.941 417 K CB -0.333 31.549 32.500 -1.030 0.000 0.719 417 K HN 0.366 nan 8.250 nan 0.000 0.440 418 G N 0.841 109.672 108.800 0.051 0.000 2.440 418 G HA2 -0.339 3.624 3.960 0.005 0.000 0.218 418 G HA3 -0.339 3.624 3.960 0.005 0.000 0.218 418 G C 1.394 176.416 174.900 0.205 0.000 1.154 418 G CA 0.992 46.228 45.100 0.228 0.000 0.767 418 G HN 0.429 nan 8.290 nan 0.000 0.552 419 Q N -0.890 118.937 119.800 0.045 0.000 2.079 419 Q HA -0.034 4.309 4.340 0.005 0.000 0.200 419 Q C 2.151 177.857 176.000 -0.490 0.000 0.974 419 Q CA 1.091 56.688 55.803 -0.343 0.000 0.840 419 Q CB -0.303 28.369 28.738 -0.109 0.000 0.898 419 Q HN 0.486 nan 8.270 nan 0.000 0.430 420 F N -0.274 119.584 119.950 -0.153 0.000 2.134 420 F HA -0.224 4.306 4.527 0.005 0.000 0.299 420 F C 1.360 177.194 175.800 0.056 0.000 1.097 420 F CA 1.282 59.265 58.000 -0.029 0.000 1.264 420 F CB -0.112 38.996 39.000 0.181 0.000 1.001 420 F HN 0.104 nan 8.300 nan 0.000 0.479 421 F N 0.771 120.706 119.950 -0.025 0.000 2.134 421 F HA -0.230 4.301 4.527 0.005 0.000 0.299 421 F C 2.413 178.222 175.800 0.015 0.000 1.097 421 F CA 1.644 59.628 58.000 -0.026 0.000 1.264 421 F CB -1.392 37.679 39.000 0.119 0.000 1.001 421 F HN 0.329 nan 8.300 nan 0.000 0.479 422 W N 0.041 121.464 121.300 0.206 0.000 2.436 422 W HA -0.100 4.562 4.660 0.005 0.000 0.284 422 W C 1.452 178.035 176.519 0.105 0.000 1.225 422 W CA 0.911 58.330 57.345 0.124 0.000 1.271 422 W CB -0.987 28.527 29.460 0.090 0.000 1.114 422 W HN 0.002 nan 8.180 nan 0.000 0.559 423 D N 0.848 121.028 120.400 -0.368 0.000 2.117 423 D HA -0.240 4.403 4.640 0.005 0.000 0.197 423 D C 1.934 178.199 176.300 -0.058 0.000 0.987 423 D CA 1.447 55.266 54.000 -0.302 0.000 0.829 423 D CB -0.897 39.582 40.800 -0.535 0.000 0.961 423 D HN 0.243 nan 8.370 nan 0.000 0.460 424 Y N 0.317 120.392 120.300 -0.374 0.000 2.151 424 Y HA -0.269 4.284 4.550 0.005 0.000 0.284 424 Y C 2.136 177.988 175.900 -0.080 0.000 1.166 424 Y CA 1.590 59.481 58.100 -0.347 0.000 1.163 424 Y CB -0.021 38.109 38.460 -0.549 0.000 0.974 424 Y HN -0.120 nan 8.280 nan 0.000 0.511 425 V N -1.422 118.667 119.914 0.292 0.000 2.446 425 V HA -0.197 3.926 4.120 0.005 0.000 0.244 425 V C 2.463 178.706 176.094 0.248 0.000 1.039 425 V CA 1.557 64.022 62.300 0.274 0.000 1.045 425 V CB -0.656 31.316 31.823 0.248 0.000 0.681 425 V HN 0.442 nan 8.190 nan 0.000 0.459 426 S N 0.849 116.745 115.700 0.327 0.000 2.359 426 S HA -0.250 4.223 4.470 0.005 0.000 0.222 426 S C 2.089 176.913 174.600 0.374 0.000 1.038 426 S CA 1.945 60.374 58.200 0.382 0.000 1.051 426 S CB -0.497 63.060 63.200 0.595 0.000 0.944 426 S HN 0.612 nan 8.310 nan 0.000 0.433 427 A N 0.752 123.770 122.820 0.331 0.000 2.186 427 A HA 0.021 4.344 4.320 0.005 0.000 0.219 427 A C 1.111 178.849 177.584 0.256 0.000 1.159 427 A CA 0.745 52.960 52.037 0.296 0.000 0.680 427 A CB -0.319 18.740 19.000 0.098 0.000 0.787 427 A HN 0.573 nan 8.150 nan 0.000 0.467 428 E N 0.607 120.929 120.200 0.204 0.000 2.229 428 E HA 0.123 4.476 4.350 0.005 0.000 0.283 428 E C -0.090 176.643 176.600 0.222 0.000 1.030 428 E CA -0.360 56.152 56.400 0.186 0.000 0.836 428 E CB 0.311 30.084 29.700 0.122 0.000 1.068 428 E HN 0.415 nan 8.360 nan 0.000 0.401 429 N N 1.660 120.502 118.700 0.236 0.000 2.550 429 N HA -0.105 4.638 4.740 0.005 0.000 0.186 429 N C 1.388 176.963 175.510 0.109 0.000 1.110 429 N CA 0.638 53.809 53.050 0.200 0.000 0.912 429 N CB 0.297 38.909 38.487 0.208 0.000 0.968 429 N HN 0.390 nan 8.380 nan 0.000 0.448 430 S N -0.016 115.693 115.700 0.015 0.000 2.496 430 S HA -0.001 4.472 4.470 0.005 0.000 0.224 430 S C 1.030 175.612 174.600 -0.031 0.000 0.996 430 S CA 0.036 58.121 58.200 -0.192 0.000 0.927 430 S CB -0.036 62.657 63.200 -0.845 0.000 0.774 430 S HN 0.015 nan 8.310 nan 0.000 0.524 431 V N 1.151 121.094 119.914 0.048 0.000 5.925 431 V HA -0.124 3.999 4.120 0.005 0.000 0.321 431 V C 1.471 177.579 176.094 0.023 0.000 0.499 431 V CA 0.621 62.951 62.300 0.050 0.000 0.667 431 V CB -2.797 29.012 31.823 -0.023 0.000 0.336 431 V HN 1.198 nan 8.190 nan 0.000 1.132 432 G N -0.591 108.246 108.800 0.062 0.000 2.345 432 G HA2 -0.381 3.582 3.960 0.005 0.000 0.218 432 G HA3 -0.381 3.582 3.960 0.005 0.000 0.218 432 G C 0.425 175.374 174.900 0.081 0.000 1.058 432 G CA 0.564 45.705 45.100 0.068 0.000 0.632 432 G HN 1.212 nan 8.290 nan 0.000 0.508 433 F N 1.796 121.712 119.950 -0.057 0.000 2.091 433 F HA -0.051 4.479 4.527 0.005 0.000 0.299 433 F C 2.476 178.320 175.800 0.074 0.000 1.103 433 F CA 2.845 60.827 58.000 -0.031 0.000 1.228 433 F CB -0.521 38.424 39.000 -0.091 0.000 0.984 433 F HN 0.459 nan 8.300 nan 0.000 0.477 434 H N -1.723 117.370 119.070 0.039 0.000 2.387 434 H HA -0.135 4.424 4.556 0.005 0.000 0.299 434 H C 0.435 175.707 175.328 -0.093 0.000 1.099 434 H CA 1.134 57.178 56.048 -0.008 0.000 1.315 434 H CB -0.044 29.809 29.762 0.151 0.000 1.380 434 H HN 0.053 nan 8.280 nan 0.000 0.513 435 N N -0.959 117.781 118.700 0.065 0.000 2.710 435 N HA 0.078 4.821 4.740 0.005 0.000 0.244 435 N C -2.376 173.134 175.510 -0.001 0.000 1.321 435 N CA -1.680 51.367 53.050 -0.005 0.000 0.758 435 N CB 0.869 39.366 38.487 0.016 0.000 1.284 435 N HN -0.089 nan 8.380 nan 0.000 0.530 436 P HA -0.149 nan 4.420 nan 0.000 0.214 436 P C 1.120 178.427 177.300 0.013 0.000 1.169 436 P CA 1.797 64.897 63.100 0.001 0.000 0.908 436 P CB 0.298 31.994 31.700 -0.007 0.000 0.791 437 A N -0.226 122.591 122.820 -0.006 0.000 1.883 437 A HA -0.256 4.067 4.320 0.005 0.000 0.217 437 A C 2.330 179.916 177.584 0.004 0.000 1.186 437 A CA 2.088 54.124 52.037 -0.002 0.000 0.624 437 A CB -1.340 17.650 19.000 -0.017 0.000 0.822 437 A HN 0.119 nan 8.150 nan 0.000 0.444 438 K N -0.462 119.939 120.400 0.002 0.000 2.057 438 K HA -0.106 4.217 4.320 0.005 0.000 0.207 438 K C 2.217 178.834 176.600 0.027 0.000 1.049 438 K CA 1.189 57.480 56.287 0.007 0.000 0.931 438 K CB -0.313 32.192 32.500 0.009 0.000 0.714 438 K HN 0.395 nan 8.250 nan 0.000 0.440 439 A N 1.417 124.271 122.820 0.056 0.000 1.858 439 A HA -0.139 4.184 4.320 0.005 0.000 0.216 439 A C 2.166 179.787 177.584 0.062 0.000 1.190 439 A CA 1.274 53.361 52.037 0.084 0.000 0.617 439 A CB -0.639 18.416 19.000 0.092 0.000 0.827 439 A HN 0.280 nan 8.150 nan 0.000 0.443 440 L N -0.644 120.604 121.223 0.041 0.000 1.994 440 L HA -0.218 4.125 4.340 0.005 0.000 0.208 440 L C 2.494 179.375 176.870 0.019 0.000 1.071 440 L CA 1.778 56.635 54.840 0.027 0.000 0.745 440 L CB -0.710 41.361 42.059 0.020 0.000 0.892 440 L HN 0.460 nan 8.230 nan 0.000 0.431 441 D N -0.275 120.134 120.400 0.015 0.000 2.154 441 D HA -0.236 4.407 4.640 0.005 0.000 0.190 441 D C 1.962 178.279 176.300 0.028 0.000 1.003 441 D CA 2.246 56.252 54.000 0.010 0.000 0.849 441 D CB -0.043 40.764 40.800 0.012 0.000 0.942 441 D HN 0.178 nan 8.370 nan 0.000 0.446 442 T N -0.159 114.428 114.554 0.055 0.000 2.788 442 T HA -0.079 4.274 4.350 0.005 0.000 0.268 442 T C 2.055 176.849 174.700 0.157 0.000 1.044 442 T CA 0.902 63.080 62.100 0.130 0.000 1.139 442 T CB -0.236 68.629 68.868 -0.005 0.000 0.867 442 T HN 0.172 nan 8.240 nan 0.000 0.454 443 L N 0.560 121.839 121.223 0.094 0.000 2.109 443 L HA 0.026 4.369 4.340 0.005 0.000 0.207 443 L C 2.987 179.861 176.870 0.007 0.000 1.086 443 L CA 0.938 55.828 54.840 0.084 0.000 0.760 443 L CB -0.570 41.523 42.059 0.058 0.000 0.910 443 L HN 0.225 nan 8.230 nan 0.000 0.437 444 A N -0.439 122.362 122.820 -0.032 0.000 1.930 444 A HA -0.212 4.111 4.320 0.005 0.000 0.217 444 A C 2.229 179.687 177.584 -0.209 0.000 1.175 444 A CA 1.287 53.268 52.037 -0.093 0.000 0.627 444 A CB -0.352 18.602 19.000 -0.075 0.000 0.815 444 A HN 0.457 nan 8.150 nan 0.000 0.443 445 Q N -0.768 118.868 119.800 -0.272 0.000 2.119 445 Q HA -0.122 4.221 4.340 0.005 0.000 0.201 445 Q C 2.391 177.783 176.000 -1.013 0.000 0.972 445 Q CA 1.402 56.785 55.803 -0.699 0.000 0.847 445 Q CB -0.267 28.097 28.738 -0.623 0.000 0.903 445 Q HN 0.651 nan 8.270 nan 0.000 0.433 446 S N 0.763 116.221 115.700 -0.403 0.000 2.374 446 S HA -0.287 4.186 4.470 0.005 0.000 0.227 446 S C 1.960 176.493 174.600 -0.112 0.000 1.037 446 S CA 1.702 59.837 58.200 -0.108 0.000 1.024 446 S CB -0.076 63.242 63.200 0.197 0.000 0.861 446 S HN 0.356 nan 8.310 nan 0.000 0.456 447 Q N 0.101 119.820 119.800 -0.136 0.000 2.050 447 Q HA -0.176 4.167 4.340 0.005 0.000 0.202 447 Q C 2.375 178.284 176.000 -0.151 0.000 0.980 447 Q CA 1.942 57.682 55.803 -0.106 0.000 0.840 447 Q CB -0.158 28.520 28.738 -0.101 0.000 0.898 447 Q HN 0.667 nan 8.270 nan 0.000 0.424 448 Q N -0.669 118.957 119.800 -0.290 0.000 2.061 448 Q HA -0.179 4.164 4.340 0.005 0.000 0.204 448 Q C 1.855 177.772 176.000 -0.139 0.000 0.984 448 Q CA 1.913 57.552 55.803 -0.272 0.000 0.846 448 Q CB -0.192 28.290 28.738 -0.426 0.000 0.902 448 Q HN 0.439 nan 8.270 nan 0.000 0.421 449 F N 0.144 119.998 119.950 -0.160 0.000 2.075 449 F HA -0.225 4.305 4.527 0.005 0.000 0.297 449 F C 2.662 178.388 175.800 -0.124 0.000 1.113 449 F CA 0.491 58.383 58.000 -0.180 0.000 1.218 449 F CB -0.276 38.554 39.000 -0.283 0.000 0.984 449 F HN -0.004 nan 8.300 nan 0.000 0.472 450 S N -0.206 115.547 115.700 0.088 0.000 2.365 450 S HA -0.322 4.151 4.470 0.005 0.000 0.225 450 S C 1.846 176.443 174.600 -0.005 0.000 1.039 450 S CA 1.771 59.988 58.200 0.028 0.000 1.033 450 S CB -0.484 62.738 63.200 0.037 0.000 0.887 450 S HN 0.307 nan 8.310 nan 0.000 0.447 451 Q N 1.420 121.214 119.800 -0.010 0.000 2.172 451 Q HA 0.047 4.390 4.340 0.005 0.000 0.200 451 Q C 1.933 177.925 176.000 -0.013 0.000 0.964 451 Q CA 1.500 57.292 55.803 -0.018 0.000 0.855 451 Q CB -0.214 28.507 28.738 -0.027 0.000 0.918 451 Q HN 0.465 nan 8.270 nan 0.000 0.444 452 K N -0.796 119.604 120.400 -0.000 0.000 2.147 452 K HA -0.104 4.219 4.320 0.005 0.000 0.205 452 K C 1.795 178.378 176.600 -0.028 0.000 1.049 452 K CA 1.136 57.421 56.287 -0.003 0.000 0.936 452 K CB -0.236 32.278 32.500 0.023 0.000 0.722 452 K HN 0.287 nan 8.250 nan 0.000 0.446 453 A N 0.998 123.796 122.820 -0.037 0.000 1.930 453 A HA -0.112 4.211 4.320 0.005 0.000 0.217 453 A C 1.995 179.536 177.584 -0.072 0.000 1.175 453 A CA 1.302 53.298 52.037 -0.068 0.000 0.627 453 A CB -0.496 18.452 19.000 -0.086 0.000 0.815 453 A HN 0.308 nan 8.150 nan 0.000 0.443 454 I N -0.117 120.422 120.570 -0.052 0.000 2.179 454 I HA -0.226 3.947 4.170 0.005 0.000 0.242 454 I C 1.825 177.913 176.117 -0.049 0.000 1.088 454 I CA 1.432 62.705 61.300 -0.046 0.000 1.357 454 I CB -0.584 37.402 38.000 -0.024 0.000 1.051 454 I HN 0.197 nan 8.210 nan 0.000 0.409 455 D N 1.106 121.487 120.400 -0.031 0.000 2.123 455 D HA -0.136 4.507 4.640 0.005 0.000 0.196 455 D C 2.346 178.602 176.300 -0.073 0.000 0.992 455 D CA 1.340 55.329 54.000 -0.019 0.000 0.833 455 D CB -0.251 40.551 40.800 0.005 0.000 0.954 455 D HN 0.303 nan 8.370 nan 0.000 0.455 456 L N 0.403 121.575 121.223 -0.084 0.000 2.109 456 L HA -0.046 4.297 4.340 0.005 0.000 0.207 456 L C 2.489 179.263 176.870 -0.159 0.000 1.086 456 L CA 0.906 55.677 54.840 -0.115 0.000 0.760 456 L CB -0.340 41.658 42.059 -0.102 0.000 0.910 456 L HN -0.042 nan 8.230 nan 0.000 0.437 457 A N -0.380 122.351 122.820 -0.148 0.000 1.972 457 A HA -0.206 4.117 4.320 0.005 0.000 0.219 457 A C 2.312 179.770 177.584 -0.210 0.000 1.169 457 A CA 1.599 53.540 52.037 -0.160 0.000 0.635 457 A CB -0.391 18.537 19.000 -0.121 0.000 0.810 457 A HN 0.328 nan 8.150 nan 0.000 0.446 458 M N -1.418 118.034 119.600 -0.248 0.000 2.123 458 M HA -0.112 4.371 4.480 0.005 0.000 0.263 458 M C 2.218 178.066 176.300 -0.754 0.000 1.069 458 M CA 1.700 56.747 55.300 -0.422 0.000 1.133 458 M CB -0.289 32.135 32.600 -0.293 0.000 1.356 458 M HN 0.619 nan 8.290 nan 0.000 0.415 459 E N 0.570 120.396 120.200 -0.622 0.000 2.097 459 E HA -0.240 4.113 4.350 0.005 0.000 0.196 459 E C 1.828 178.236 176.600 -0.320 0.000 1.000 459 E CA 1.562 57.640 56.400 -0.535 0.000 0.804 459 E CB 0.007 29.579 29.700 -0.213 0.000 0.740 459 E HN 0.495 nan 8.360 nan 0.000 0.454 460 A N 0.173 122.866 122.820 -0.212 0.000 2.019 460 A HA -0.128 4.195 4.320 0.005 0.000 0.219 460 A C 2.157 179.770 177.584 0.048 0.000 1.164 460 A CA 1.869 53.878 52.037 -0.046 0.000 0.644 460 A CB -0.512 18.433 19.000 -0.091 0.000 0.805 460 A HN 0.440 nan 8.150 nan 0.000 0.449 461 T N -3.695 110.767 114.554 -0.153 0.000 3.145 461 T HA 0.302 4.655 4.350 0.005 0.000 0.255 461 T C 0.381 174.942 174.700 -0.232 0.000 1.039 461 T CA 0.331 62.271 62.100 -0.267 0.000 0.928 461 T CB -0.124 68.316 68.868 -0.714 0.000 1.029 461 T HN 0.516 nan 8.240 nan 0.000 0.554 462 Q N 0.298 119.995 119.800 -0.172 0.000 2.457 462 Q HA -0.281 4.062 4.340 0.005 0.000 0.283 462 Q C -0.596 175.428 176.000 0.040 0.000 1.234 462 Q CA 0.618 56.392 55.803 -0.047 0.000 0.877 462 Q CB -2.211 26.585 28.738 0.095 0.000 1.250 462 Q HN 0.854 nan 8.270 nan 0.000 0.481 463 Y N -5.198 115.048 120.300 -0.089 0.000 4.907 463 Y HA -0.334 4.219 4.550 0.005 0.000 0.246 463 Y C 1.600 177.436 175.900 -0.107 0.000 0.968 463 Y CA 0.843 58.892 58.100 -0.086 0.000 1.961 463 Y CB -1.937 36.500 38.460 -0.039 0.000 1.487 463 Y HN 0.458 nan 8.280 nan 0.000 0.575 464 G N 0.907 109.634 108.800 -0.121 0.000 2.498 464 G HA2 -0.140 3.823 3.960 0.005 0.000 0.219 464 G HA3 -0.140 3.823 3.960 0.005 0.000 0.219 464 G C 1.399 176.212 174.900 -0.146 0.000 1.119 464 G CA 1.153 46.196 45.100 -0.095 0.000 0.766 464 G HN 0.762 nan 8.290 nan 0.000 0.552 465 I N -1.929 118.473 120.570 -0.279 0.000 3.226 465 I HA 0.261 4.434 4.170 0.005 0.000 0.277 465 I C 2.470 178.573 176.117 -0.023 0.000 1.243 465 I CA 0.604 61.825 61.300 -0.132 0.000 1.459 465 I CB -0.532 37.369 38.000 -0.165 0.000 1.093 465 I HN -0.009 nan 8.210 nan 0.000 0.453 466 G N 3.563 112.364 108.800 0.001 0.000 2.606 466 G HA2 -0.401 3.562 3.960 0.005 0.000 0.221 466 G HA3 -0.401 3.562 3.960 0.005 0.000 0.221 466 G C 1.691 176.614 174.900 0.038 0.000 1.152 466 G CA 1.751 46.877 45.100 0.044 0.000 0.765 466 G HN 0.721 nan 8.290 nan 0.000 0.595 467 K N -0.074 120.352 120.400 0.043 0.000 2.211 467 K HA -0.099 4.224 4.320 0.005 0.000 0.204 467 K C 1.059 177.683 176.600 0.040 0.000 1.047 467 K CA 1.722 58.034 56.287 0.042 0.000 0.935 467 K CB -0.123 32.407 32.500 0.051 0.000 0.728 467 K HN 0.171 nan 8.250 nan 0.000 0.452 468 D N 0.578 121.005 120.400 0.045 0.000 2.325 468 D HA 0.096 4.739 4.640 0.005 0.000 0.225 468 D C 0.584 176.909 176.300 0.041 0.000 1.096 468 D CA 0.389 54.417 54.000 0.048 0.000 0.844 468 D CB 0.400 41.240 40.800 0.066 0.000 0.925 468 D HN 0.277 nan 8.370 nan 0.000 0.513 469 L N -0.146 121.097 121.223 0.032 0.000 3.267 469 L HA 0.161 4.504 4.340 0.005 0.000 0.289 469 L C 1.596 178.478 176.870 0.020 0.000 1.260 469 L CA 0.014 54.870 54.840 0.027 0.000 1.034 469 L CB 0.770 42.844 42.059 0.024 0.000 1.413 469 L HN -0.207 nan 8.230 nan 0.000 0.594 470 S N -0.034 115.677 115.700 0.019 0.000 2.371 470 S HA 0.081 4.554 4.470 0.005 0.000 0.221 470 S C 1.453 176.057 174.600 0.008 0.000 1.036 470 S CA 0.913 59.121 58.200 0.014 0.000 0.965 470 S CB 0.098 63.306 63.200 0.014 0.000 0.845 470 S HN 0.552 nan 8.310 nan 0.000 0.475 471 G N 1.383 110.186 108.800 0.006 0.000 2.481 471 G HA2 0.147 4.110 3.960 0.005 0.000 0.251 471 G HA3 0.147 4.110 3.960 0.005 0.000 0.251 471 G C -0.449 174.452 174.900 0.001 0.000 1.492 471 G CA -0.293 44.808 45.100 0.001 0.000 1.060 471 G HN 0.308 nan 8.290 nan 0.000 0.553 472 D N -0.899 119.500 120.400 -0.001 0.000 2.351 472 D HA 0.053 4.696 4.640 0.005 0.000 0.251 472 D C 1.419 177.725 176.300 0.009 0.000 1.137 472 D CA -0.626 53.376 54.000 0.002 0.000 0.879 472 D CB 1.173 41.971 40.800 -0.004 0.000 1.181 472 D HN 0.068 nan 8.370 nan 0.000 0.448 473 I N 4.094 124.678 120.570 0.022 0.000 2.335 473 I HA -0.215 3.958 4.170 0.005 0.000 0.251 473 I C 1.822 177.978 176.117 0.066 0.000 1.129 473 I CA 1.611 62.931 61.300 0.033 0.000 1.402 473 I CB -0.034 37.984 38.000 0.030 0.000 1.069 473 I HN 0.421 nan 8.210 nan 0.000 0.424 474 K N -0.576 119.867 120.400 0.071 0.000 2.362 474 K HA -0.086 4.237 4.320 0.005 0.000 0.200 474 K C 1.792 178.385 176.600 -0.012 0.000 1.046 474 K CA 1.573 57.886 56.287 0.043 0.000 0.952 474 K CB -0.153 32.327 32.500 -0.033 0.000 0.753 474 K HN 0.434 nan 8.250 nan 0.000 0.466 475 T N 1.626 116.169 114.554 -0.018 0.000 2.814 475 T HA -0.030 4.323 4.350 0.005 0.000 0.254 475 T C 1.959 176.625 174.700 -0.057 0.000 1.037 475 T CA 1.091 63.168 62.100 -0.038 0.000 1.143 475 T CB -0.116 68.735 68.868 -0.028 0.000 0.866 475 T HN 0.292 nan 8.240 nan 0.000 0.431 476 I N -0.104 120.441 120.570 -0.043 0.000 2.353 476 I HA 0.112 4.285 4.170 0.005 0.000 0.248 476 I C 0.335 176.386 176.117 -0.109 0.000 1.119 476 I CA 0.866 62.133 61.300 -0.054 0.000 1.417 476 I CB -0.320 37.671 38.000 -0.015 0.000 1.078 476 I HN -0.079 nan 8.210 nan 0.000 0.421 477 V N 3.849 123.687 119.914 -0.128 0.000 2.276 477 V HA 0.418 4.541 4.120 0.005 0.000 0.268 477 V C -2.456 173.577 176.094 -0.100 0.000 1.032 477 V CA -1.469 60.671 62.300 -0.267 0.000 0.810 477 V CB 0.437 31.994 31.823 -0.443 0.000 1.060 477 V HN 0.086 nan 8.190 nan 0.000 0.446 478 P HA 0.242 nan 4.420 nan 0.000 0.271 478 P C -2.648 174.720 177.300 0.114 0.000 1.218 478 P CA -1.369 61.723 63.100 -0.014 0.000 0.780 478 P CB -0.014 31.634 31.700 -0.086 0.000 0.901 479 P HA 0.132 nan 4.420 nan 0.000 0.268 479 P C -0.374 176.942 177.300 0.027 0.000 1.205 479 P CA 0.386 63.465 63.100 -0.036 0.000 0.771 479 P CB 0.174 31.664 31.700 -0.349 0.000 0.858 480 I N 3.808 124.400 120.570 0.036 0.000 2.291 480 I HA 0.048 4.221 4.170 0.005 0.000 0.292 480 I C 1.450 177.651 176.117 0.139 0.000 1.064 480 I CA -0.230 61.097 61.300 0.045 0.000 1.269 480 I CB 0.729 38.726 38.000 -0.005 0.000 1.418 480 I HN 0.332 nan 8.210 nan 0.000 0.485 481 L N 7.078 128.395 121.223 0.155 0.000 2.209 481 L HA 0.164 4.507 4.340 0.005 0.000 0.207 481 L C 0.541 177.538 176.870 0.212 0.000 1.094 481 L CA 1.597 56.533 54.840 0.160 0.000 0.790 481 L CB -0.164 41.969 42.059 0.124 0.000 0.932 481 L HN 0.364 nan 8.230 nan 0.000 0.447 482 K N 0.630 121.206 120.400 0.293 0.000 2.413 482 K HA 0.500 4.823 4.320 0.005 0.000 0.257 482 K C -1.193 175.648 176.600 0.402 0.000 0.946 482 K CA -0.476 55.993 56.287 0.302 0.000 0.823 482 K CB 1.973 34.651 32.500 0.296 0.000 1.109 482 K HN -0.048 nan 8.250 nan 0.000 0.427 483 M N 3.326 123.085 119.600 0.265 0.000 2.274 483 M HA 0.209 4.692 4.480 0.005 0.000 0.272 483 M C -1.938 174.486 176.300 0.205 0.000 1.053 483 M CA -0.589 54.858 55.300 0.245 0.000 0.978 483 M CB 1.807 34.569 32.600 0.269 0.000 1.836 483 M HN 0.819 nan 8.290 nan 0.000 0.484 484 N N 1.495 120.288 118.700 0.155 0.000 2.934 484 N HA 0.533 5.276 4.740 0.005 0.000 0.253 484 N C -0.118 175.422 175.510 0.050 0.000 1.466 484 N CA -0.860 52.310 53.050 0.200 0.000 0.858 484 N CB 1.106 39.632 38.487 0.065 0.000 1.459 484 N HN 0.492 nan 8.380 nan 0.000 0.532 485 R N -0.775 119.579 120.500 -0.243 0.000 2.152 485 R HA -0.111 4.232 4.340 0.005 0.000 0.232 485 R C 1.238 177.228 176.300 -0.517 0.000 1.117 485 R CA 1.349 57.153 56.100 -0.492 0.000 0.981 485 R CB -0.175 29.764 30.300 -0.602 0.000 0.870 485 R HN 0.574 nan 8.270 nan 0.000 0.451 486 K N 1.181 121.311 120.400 -0.450 0.000 2.031 486 K HA -0.043 4.280 4.320 0.005 0.000 0.205 486 K C 1.791 178.204 176.600 -0.312 0.000 1.049 486 K CA 1.142 57.160 56.287 -0.448 0.000 0.939 486 K CB -0.152 32.218 32.500 -0.217 0.000 0.717 486 K HN 0.047 nan 8.250 nan 0.000 0.438 487 L N 0.719 121.757 121.223 -0.308 0.000 2.083 487 L HA -0.117 4.226 4.340 0.005 0.000 0.209 487 L C 2.617 179.359 176.870 -0.214 0.000 1.083 487 L CA 1.362 55.935 54.840 -0.444 0.000 0.752 487 L CB -0.461 41.033 42.059 -0.940 0.000 0.899 487 L HN 0.373 nan 8.230 nan 0.000 0.433 488 Q N -0.075 119.652 119.800 -0.122 0.000 2.576 488 Q HA -0.228 4.115 4.340 0.005 0.000 0.218 488 Q C 1.958 177.920 176.000 -0.063 0.000 0.983 488 Q CA 1.014 56.793 55.803 -0.040 0.000 0.920 488 Q CB 0.120 28.865 28.738 0.011 0.000 0.973 488 Q HN 0.586 nan 8.270 nan 0.000 0.528 489 Q N -0.335 119.395 119.800 -0.117 0.000 2.250 489 Q HA -0.037 4.306 4.340 0.005 0.000 0.200 489 Q C 0.030 176.006 176.000 -0.039 0.000 0.941 489 Q CA 0.273 56.017 55.803 -0.099 0.000 0.872 489 Q CB 0.320 28.965 28.738 -0.156 0.000 0.965 489 Q HN 0.211 nan 8.270 nan 0.000 0.480 490 D N 1.231 121.621 120.400 -0.018 0.000 2.338 490 D HA 0.042 4.685 4.640 0.005 0.000 0.255 490 D C -1.912 174.447 176.300 0.099 0.000 1.237 490 D CA -2.084 51.939 54.000 0.040 0.000 0.883 490 D CB 1.386 42.212 40.800 0.044 0.000 1.087 490 D HN -0.118 nan 8.370 nan 0.000 0.485 491 P HA -0.111 nan 4.420 nan 0.000 0.218 491 P C 0.981 178.337 177.300 0.094 0.000 1.149 491 P CA 0.754 63.896 63.100 0.071 0.000 0.817 491 P CB 0.368 32.096 31.700 0.046 0.000 0.785 492 E N -1.042 119.222 120.200 0.106 0.000 2.077 492 E HA -0.179 4.174 4.350 0.005 0.000 0.193 492 E C 1.858 178.559 176.600 0.169 0.000 0.989 492 E CA 1.041 57.511 56.400 0.118 0.000 0.800 492 E CB -1.156 28.609 29.700 0.109 0.000 0.746 492 E HN 0.323 nan 8.360 nan 0.000 0.452 493 F N 1.088 121.073 119.950 0.058 0.000 2.146 493 F HA -0.101 4.429 4.527 0.005 0.000 0.298 493 F C 1.884 177.778 175.800 0.155 0.000 1.096 493 F CA 0.980 59.034 58.000 0.091 0.000 1.275 493 F CB -0.021 38.998 39.000 0.033 0.000 1.008 493 F HN -0.105 nan 8.300 nan 0.000 0.480 494 M N 0.599 120.247 119.600 0.080 0.000 2.776 494 M HA -0.076 4.407 4.480 0.005 0.000 0.233 494 M C 1.111 177.510 176.300 0.165 0.000 1.078 494 M CA 1.081 56.406 55.300 0.043 0.000 1.058 494 M CB -1.183 31.444 32.600 0.046 0.000 1.611 494 M HN 0.266 nan 8.290 nan 0.000 0.541 495 K N -0.725 119.743 120.400 0.113 0.000 2.367 495 K HA 0.073 4.396 4.320 0.005 0.000 0.195 495 K C 1.783 178.418 176.600 0.058 0.000 1.060 495 K CA 0.742 57.082 56.287 0.088 0.000 1.022 495 K CB 0.371 32.907 32.500 0.060 0.000 0.894 495 K HN 0.369 nan 8.250 nan 0.000 0.540 496 T N -1.064 113.510 114.554 0.032 0.000 3.007 496 T HA -0.105 4.248 4.350 0.005 0.000 0.270 496 T C 0.572 175.222 174.700 -0.083 0.000 1.107 496 T CA 0.851 62.933 62.100 -0.029 0.000 1.118 496 T CB -0.131 68.697 68.868 -0.068 0.000 0.889 496 T HN 0.062 nan 8.240 nan 0.000 0.506 497 H N 0.691 119.589 119.070 -0.286 0.000 2.865 497 H HA 0.328 4.887 4.556 0.005 0.000 0.362 497 H C 0.646 175.794 175.328 -0.301 0.000 1.114 497 H CA -0.744 55.011 56.048 -0.488 0.000 1.208 497 H CB 2.207 31.306 29.762 -1.105 0.000 1.727 497 H HN 0.184 nan 8.280 nan 0.000 0.534 498 K N 1.840 122.146 120.400 -0.158 0.000 2.152 498 K HA -0.118 4.205 4.320 0.005 0.000 0.206 498 K C 0.931 177.792 176.600 0.435 0.000 1.048 498 K CA 1.146 57.498 56.287 0.108 0.000 0.933 498 K CB 0.065 32.600 32.500 0.058 0.000 0.721 498 K HN 0.325 nan 8.250 nan 0.000 0.447 499 W N 0.481 122.004 121.300 0.372 0.000 2.699 499 W HA 0.106 4.768 4.660 0.005 0.000 0.249 499 W C 1.178 177.904 176.519 0.345 0.000 1.280 499 W CA -0.253 57.315 57.345 0.371 0.000 1.345 499 W CB -0.411 29.205 29.460 0.260 0.000 1.128 499 W HN -0.023 nan 8.180 nan 0.000 0.642 500 F N 0.815 120.964 119.950 0.332 0.000 2.604 500 F HA -0.110 4.420 4.527 0.005 0.000 0.298 500 F C 2.341 178.174 175.800 0.056 0.000 1.131 500 F CA 0.818 58.904 58.000 0.144 0.000 1.457 500 F CB -1.373 37.657 39.000 0.050 0.000 1.095 500 F HN 0.198 nan 8.300 nan 0.000 0.574 501 Q N -1.304 118.570 119.800 0.124 0.000 2.378 501 Q HA -0.152 4.191 4.340 0.005 0.000 0.205 501 Q C 1.170 177.034 176.000 -0.227 0.000 0.954 501 Q CA 1.326 57.061 55.803 -0.114 0.000 0.901 501 Q CB -0.751 27.830 28.738 -0.262 0.000 0.981 501 Q HN 0.428 nan 8.270 nan 0.000 0.483 502 Y N 0.803 121.177 120.300 0.124 0.000 2.544 502 Y HA 0.212 4.765 4.550 0.005 0.000 0.286 502 Y C 0.616 176.555 175.900 0.064 0.000 1.141 502 Y CA -0.239 57.897 58.100 0.059 0.000 1.299 502 Y CB 0.484 38.936 38.460 -0.012 0.000 1.030 502 Y HN 0.031 nan 8.280 nan 0.000 0.543 503 L N 1.652 122.991 121.223 0.193 0.000 2.344 503 L HA 0.399 4.742 4.340 0.005 0.000 0.272 503 L C -2.191 174.734 176.870 0.093 0.000 1.035 503 L CA -2.280 52.644 54.840 0.140 0.000 0.807 503 L CB 0.977 43.117 42.059 0.135 0.000 1.237 503 L HN -0.147 nan 8.230 nan 0.000 0.442 504 P HA 0.204 nan 4.420 nan 0.000 0.279 504 P C -0.928 176.397 177.300 0.041 0.000 1.252 504 P CA -0.469 62.664 63.100 0.055 0.000 0.811 504 P CB 1.157 32.889 31.700 0.052 0.000 1.035 505 V N 2.942 122.875 119.914 0.030 0.000 2.455 505 V HA 0.095 4.218 4.120 0.005 0.000 0.273 505 V C 0.922 177.019 176.094 0.005 0.000 1.045 505 V CA -0.296 62.014 62.300 0.018 0.000 0.976 505 V CB -0.237 31.599 31.823 0.020 0.000 0.993 505 V HN 0.358 nan 8.190 nan 0.000 0.475 506 L N 6.982 128.196 121.223 -0.014 0.000 2.453 506 L HA 0.352 4.695 4.340 0.005 0.000 0.261 506 L C -2.018 174.828 176.870 -0.040 0.000 1.179 506 L CA -1.584 53.236 54.840 -0.033 0.000 0.813 506 L CB 0.442 42.458 42.059 -0.072 0.000 1.110 506 L HN 0.444 nan 8.230 nan 0.000 0.466 507 P HA 0.102 nan 4.420 nan 0.000 0.279 507 P C -1.043 176.230 177.300 -0.045 0.000 1.239 507 P CA -0.638 62.445 63.100 -0.028 0.000 0.789 507 P CB 0.367 32.058 31.700 -0.014 0.000 0.933 508 K N 1.858 122.237 120.400 -0.035 0.000 2.404 508 K HA 0.232 4.555 4.320 0.005 0.000 0.271 508 K C 0.095 176.682 176.600 -0.021 0.000 1.130 508 K CA 0.711 56.977 56.287 -0.035 0.000 1.181 508 K CB -0.681 31.807 32.500 -0.019 0.000 0.840 508 K HN 0.573 nan 8.250 nan 0.000 0.483 509 A N 4.123 126.931 122.820 -0.021 0.000 2.455 509 A HA 0.340 4.663 4.320 0.005 0.000 0.300 509 A C -0.667 176.987 177.584 0.117 0.000 1.040 509 A CA -0.937 51.126 52.037 0.043 0.000 0.697 509 A CB 1.091 20.134 19.000 0.073 0.000 1.265 509 A HN 0.558 nan 8.150 nan 0.000 0.407 510 D N 1.065 121.523 120.400 0.096 0.000 2.357 510 D HA 0.126 4.769 4.640 0.005 0.000 0.242 510 D C 0.195 176.576 176.300 0.134 0.000 1.153 510 D CA 0.343 54.404 54.000 0.101 0.000 0.918 510 D CB 0.747 41.557 40.800 0.017 0.000 1.181 510 D HN 0.635 nan 8.370 nan 0.000 0.435 511 Q N 0.698 120.517 119.800 0.031 0.000 2.311 511 Q HA 0.099 4.442 4.340 0.005 0.000 0.272 511 Q C 0.236 176.102 176.000 -0.222 0.000 1.012 511 Q CA -0.192 55.443 55.803 -0.279 0.000 0.891 511 Q CB 0.976 29.536 28.738 -0.297 0.000 1.201 511 Q HN 0.223 nan 8.270 nan 0.000 0.391 512 V N 3.940 123.690 119.914 -0.272 0.000 3.379 512 V HA 0.080 4.203 4.120 0.005 0.000 0.249 512 V C -0.478 175.343 176.094 -0.454 0.000 1.184 512 V CA 0.195 62.299 62.300 -0.328 0.000 1.106 512 V CB 0.287 31.921 31.823 -0.316 0.000 0.826 512 V HN 0.684 nan 8.190 nan 0.000 0.465 513 W N 0.512 121.686 121.300 -0.210 0.000 2.411 513 W HA 0.537 5.200 4.660 0.005 0.000 0.317 513 W C -0.840 175.557 176.519 -0.203 0.000 1.030 513 W CA -0.451 56.794 57.345 -0.167 0.000 1.239 513 W CB 1.263 30.632 29.460 -0.152 0.000 1.304 513 W HN -0.080 nan 8.180 nan 0.000 0.437 514 D N 2.679 123.126 120.400 0.077 0.000 2.441 514 D HA 0.443 5.085 4.640 0.005 0.000 0.231 514 D C 0.986 177.323 176.300 0.062 0.000 1.073 514 D CA 0.922 54.917 54.000 -0.009 0.000 0.850 514 D CB 0.657 41.438 40.800 -0.032 0.000 1.062 514 D HN 0.564 nan 8.370 nan 0.000 0.524 515 G N 4.070 112.861 108.800 -0.014 0.000 2.646 515 G HA2 -0.405 3.558 3.960 0.005 0.000 0.324 515 G HA3 -0.405 3.558 3.960 0.005 0.000 0.324 515 G C 0.887 175.910 174.900 0.205 0.000 1.195 515 G CA 0.711 45.876 45.100 0.107 0.000 0.976 515 G HN 0.563 nan 8.290 nan 0.000 0.546 516 Q N 0.548 120.493 119.800 0.242 0.000 2.384 516 Q HA 0.144 4.487 4.340 0.005 0.000 0.207 516 Q C 0.401 176.619 176.000 0.362 0.000 0.904 516 Q CA 0.559 56.537 55.803 0.291 0.000 0.933 516 Q CB 0.312 29.194 28.738 0.239 0.000 1.077 516 Q HN 0.513 nan 8.270 nan 0.000 0.522 517 K N 0.778 121.331 120.400 0.255 0.000 2.107 517 K HA 0.287 4.610 4.320 0.005 0.000 0.251 517 K C -0.299 176.335 176.600 0.057 0.000 1.012 517 K CA -0.356 56.020 56.287 0.148 0.000 0.920 517 K CB 0.902 33.443 32.500 0.069 0.000 1.033 517 K HN -0.118 nan 8.250 nan 0.000 0.478 518 R N 1.266 121.688 120.500 -0.129 0.000 2.338 518 R HA 0.338 4.681 4.340 0.005 0.000 0.317 518 R C -0.659 175.494 176.300 -0.245 0.000 0.968 518 R CA -0.521 55.346 56.100 -0.388 0.000 0.849 518 R CB 0.597 30.613 30.300 -0.473 0.000 1.128 518 R HN 0.511 nan 8.270 nan 0.000 0.448 519 L N 4.990 126.057 121.223 -0.261 0.000 2.367 519 L HA 0.233 4.576 4.340 0.005 0.000 0.275 519 L C 0.045 176.831 176.870 -0.140 0.000 1.129 519 L CA -0.211 54.530 54.840 -0.164 0.000 0.839 519 L CB 1.186 43.157 42.059 -0.147 0.000 1.133 519 L HN 0.433 nan 8.230 nan 0.000 0.453 520 V N 0.000 119.857 119.914 -0.095 0.000 2.409 520 V HA 0.000 4.123 4.120 0.005 0.000 0.244 520 V CA 0.000 62.254 62.300 -0.076 0.000 1.235 520 V CB 0.000 31.788 31.823 -0.059 0.000 1.184 520 V HN 0.000 nan 8.190 nan 0.000 0.556