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 2bl4_1_A DATA FIRST_RESID 2 DATA SEQUENCE MANRMILNET AWFGRGAVGA LTDEVKRRGY QKALIVTDKT LVQCGVVAKV DATA SEQUENCE TDKMDAAGLA WAIYDGVVPN PTITVVKEGL GVFQNSGADY LIAIGGGSPQ DATA SEQUENCE DTCKAIGIIS NNPEFADVRS LEGLSPTNKP SVPILAIPTT AGTAAEVTIN DATA SEQUENCE YVITDEEKRR KFVCVDPHDI PQVAFIDADM MDGMPPALKA ATGVDALTHA DATA SEQUENCE IEGYITRGAW ALTDALHIKA IEIIAGALRG SVAGDKDAGE EMALGQYVAG DATA SEQUENCE MGFSNVGLGL VHGMAHPLGA FYNTPHGVAN AILLPHVMRY NADFTGEKYR DATA SEQUENCE DIARVMGVKV EGMSLEEARN AAVEAVFALN RDVGIPPHLR DVGVRKEDIP DATA SEQUENCE ALAQAALDDV CTGGNPREAT LEDIVELYHT AW 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.221 176.300 -0.132 0.000 1.140 2 M CA 0.000 55.250 55.300 -0.084 0.000 0.988 2 M CB 0.000 32.556 32.600 -0.073 0.000 1.302 3 A N 1.569 124.306 122.820 -0.138 0.000 2.313 3 A HA 0.780 5.100 4.320 0.000 0.000 0.261 3 A C -0.756 176.673 177.584 -0.258 0.000 1.090 3 A CA -0.525 51.396 52.037 -0.194 0.000 0.807 3 A CB 0.193 19.108 19.000 -0.141 0.000 1.055 3 A HN 0.778 nan 8.150 nan 0.000 0.492 4 N N 0.729 119.198 118.700 -0.384 0.000 2.314 4 N HA 0.344 5.084 4.740 0.000 0.000 0.294 4 N C -0.768 174.586 175.510 -0.261 0.000 1.029 4 N CA -0.457 52.313 53.050 -0.465 0.000 0.845 4 N CB 1.779 39.578 38.487 -1.147 0.000 1.321 4 N HN 0.655 nan 8.380 nan 0.000 0.481 5 R N 2.612 123.043 120.500 -0.115 0.000 2.474 5 R HA 0.481 4.821 4.340 0.000 0.000 0.295 5 R C -1.064 175.262 176.300 0.042 0.000 0.980 5 R CA -0.314 55.764 56.100 -0.036 0.000 0.934 5 R CB 0.820 31.096 30.300 -0.040 0.000 1.101 5 R HN 0.474 nan 8.270 nan 0.000 0.469 6 M N 5.956 125.589 119.600 0.056 0.000 2.259 6 M HA 0.444 4.924 4.480 0.000 0.000 0.304 6 M C -0.774 175.536 176.300 0.018 0.000 1.019 6 M CA -0.632 54.712 55.300 0.073 0.000 0.922 6 M CB 1.828 34.505 32.600 0.128 0.000 1.600 6 M HN 0.507 nan 8.290 nan 0.000 0.433 7 I N 4.943 125.506 120.570 -0.012 0.000 2.382 7 I HA 0.448 4.618 4.170 0.000 0.000 0.286 7 I C -0.832 175.258 176.117 -0.046 0.000 1.002 7 I CA -0.646 60.636 61.300 -0.030 0.000 1.135 7 I CB 1.588 39.562 38.000 -0.044 0.000 1.288 7 I HN 0.377 nan 8.210 nan 0.000 0.448 8 L N 4.922 126.129 121.223 -0.027 0.000 2.257 8 L HA 0.466 4.806 4.340 0.000 0.000 0.257 8 L C -0.054 176.814 176.870 -0.002 0.000 1.033 8 L CA -0.993 53.832 54.840 -0.025 0.000 0.835 8 L CB 1.561 43.619 42.059 -0.001 0.000 1.398 8 L HN 0.501 nan 8.230 nan 0.000 0.429 9 N N 0.378 119.094 118.700 0.027 0.000 2.513 9 N HA 0.016 4.756 4.740 0.000 0.000 0.268 9 N C 0.786 176.303 175.510 0.011 0.000 1.180 9 N CA -0.044 53.023 53.050 0.028 0.000 0.948 9 N CB 1.178 39.698 38.487 0.054 0.000 1.083 9 N HN 0.615 nan 8.380 nan 0.000 0.455 10 E N 1.166 121.366 120.200 0.000 0.000 2.150 10 E HA -0.098 4.252 4.350 0.000 0.000 0.193 10 E C -0.424 176.152 176.600 -0.039 0.000 0.985 10 E CA 0.893 57.286 56.400 -0.010 0.000 0.814 10 E CB 0.371 30.071 29.700 0.000 0.000 0.752 10 E HN 0.539 nan 8.360 nan 0.000 0.466 11 T N -0.207 114.310 114.554 -0.061 0.000 2.912 11 T HA 0.739 5.089 4.350 0.000 0.000 0.299 11 T C -1.333 173.246 174.700 -0.202 0.000 1.052 11 T CA -0.326 61.694 62.100 -0.133 0.000 0.996 11 T CB 1.872 70.683 68.868 -0.094 0.000 1.070 11 T HN 0.182 nan 8.240 nan 0.000 0.465 12 A N 1.743 124.361 122.820 -0.337 0.000 2.517 12 A HA 0.727 5.047 4.320 0.000 0.000 0.297 12 A C -2.214 174.957 177.584 -0.688 0.000 1.050 12 A CA -0.955 50.786 52.037 -0.493 0.000 0.694 12 A CB 1.140 19.862 19.000 -0.463 0.000 1.277 12 A HN 0.766 nan 8.150 nan 0.000 0.400 13 W N 0.813 121.703 121.300 -0.683 0.000 2.606 13 W HA 0.752 5.412 4.660 0.000 0.000 0.332 13 W C -0.907 175.268 176.519 -0.573 0.000 1.052 13 W CA -0.160 56.924 57.345 -0.436 0.000 1.223 13 W CB 1.669 30.985 29.460 -0.239 0.000 1.383 13 W HN 0.510 nan 8.180 nan 0.000 0.524 14 F N 2.084 122.102 119.950 0.114 0.000 2.540 14 F HA 0.761 5.288 4.527 0.000 0.000 0.317 14 F C 0.821 176.667 175.800 0.078 0.000 1.104 14 F CA -0.568 57.440 58.000 0.014 0.000 0.913 14 F CB 1.860 40.800 39.000 -0.101 0.000 1.170 14 F HN 0.599 nan 8.300 nan 0.000 0.450 15 G N 2.137 111.085 108.800 0.247 0.000 2.661 15 G HA2 -0.118 3.842 3.960 0.000 0.000 0.685 15 G HA3 -0.118 3.842 3.960 0.000 0.000 0.685 15 G C -1.037 173.938 174.900 0.125 0.000 1.298 15 G CA -1.388 43.812 45.100 0.166 0.000 0.855 15 G HN 0.625 nan 8.290 nan 0.000 0.560 16 R N 0.490 121.043 120.500 0.088 0.000 2.504 16 R HA 0.354 4.694 4.340 0.000 0.000 0.291 16 R C 1.608 177.940 176.300 0.054 0.000 0.974 16 R CA 1.391 57.527 56.100 0.061 0.000 1.077 16 R CB -0.036 30.291 30.300 0.045 0.000 0.926 16 R HN 2.445 nan 8.270 nan 0.000 0.407 17 G N 1.645 110.467 108.800 0.036 0.000 2.159 17 G HA2 -0.378 3.582 3.960 0.000 0.000 0.256 17 G HA3 -0.378 3.582 3.960 0.000 0.000 0.256 17 G C 0.938 175.844 174.900 0.011 0.000 0.977 17 G CA 0.392 45.499 45.100 0.012 0.000 0.652 17 G HN 0.716 nan 8.290 nan 0.000 0.531 18 A N 0.136 122.998 122.820 0.069 0.000 2.076 18 A HA 0.179 4.499 4.320 0.000 0.000 0.220 18 A C 2.700 180.335 177.584 0.087 0.000 1.160 18 A CA 2.874 54.982 52.037 0.119 0.000 0.653 18 A CB -0.597 18.536 19.000 0.222 0.000 0.801 18 A HN 1.655 nan 8.150 nan 0.000 0.455 19 V N -1.912 118.014 119.914 0.019 0.000 2.867 19 V HA -0.077 4.043 4.120 0.000 0.000 0.260 19 V C 2.232 178.194 176.094 -0.221 0.000 1.099 19 V CA 1.535 63.754 62.300 -0.137 0.000 1.122 19 V CB -1.859 29.876 31.823 -0.146 0.000 0.708 19 V HN 0.400 nan 8.190 nan 0.000 0.490 20 G N 0.308 109.010 108.800 -0.163 0.000 2.432 20 G HA2 -0.113 3.847 3.960 0.000 0.000 0.219 20 G HA3 -0.113 3.847 3.960 0.000 0.000 0.219 20 G C 1.613 176.363 174.900 -0.249 0.000 1.135 20 G CA 0.916 45.909 45.100 -0.179 0.000 0.767 20 G HN 0.823 nan 8.290 nan 0.000 0.550 21 A N 0.158 122.769 122.820 -0.347 0.000 2.119 21 A HA 0.231 4.551 4.320 0.000 0.000 0.217 21 A C 2.232 179.689 177.584 -0.210 0.000 1.153 21 A CA 1.151 52.891 52.037 -0.494 0.000 0.692 21 A CB -0.233 18.039 19.000 -1.214 0.000 0.799 21 A HN 0.411 nan 8.150 nan 0.000 0.458 22 L N 0.247 121.302 121.223 -0.280 0.000 1.970 22 L HA -0.210 4.130 4.340 0.000 0.000 0.212 22 L C 2.906 179.693 176.870 -0.139 0.000 1.071 22 L CA 2.815 57.419 54.840 -0.392 0.000 0.751 22 L CB -0.746 40.874 42.059 -0.731 0.000 0.889 22 L HN 0.551 nan 8.230 nan 0.000 0.432 23 T N -3.074 111.395 114.554 -0.141 0.000 2.737 23 T HA -0.240 4.110 4.350 0.000 0.000 0.269 23 T C 1.658 176.331 174.700 -0.046 0.000 1.040 23 T CA 1.812 63.873 62.100 -0.065 0.000 1.142 23 T CB -0.615 68.218 68.868 -0.058 0.000 0.861 23 T HN 0.435 nan 8.240 nan 0.000 0.456 24 D N 0.761 121.123 120.400 -0.064 0.000 2.123 24 D HA -0.016 4.624 4.640 0.000 0.000 0.200 24 D C 2.434 178.716 176.300 -0.029 0.000 0.976 24 D CA 0.811 54.783 54.000 -0.048 0.000 0.831 24 D CB -0.238 40.525 40.800 -0.061 0.000 0.974 24 D HN 0.440 nan 8.370 nan 0.000 0.469 25 E N 0.817 121.026 120.200 0.015 0.000 2.033 25 E HA -0.136 4.214 4.350 0.000 0.000 0.199 25 E C 2.497 179.042 176.600 -0.091 0.000 1.011 25 E CA 0.431 56.858 56.400 0.045 0.000 0.815 25 E CB -0.748 29.096 29.700 0.241 0.000 0.755 25 E HN 0.092 nan 8.360 nan 0.000 0.451 26 V N 1.811 121.682 119.914 -0.072 0.000 2.236 26 V HA -0.363 3.757 4.120 0.000 0.000 0.255 26 V C 2.432 178.401 176.094 -0.208 0.000 1.068 26 V CA 2.479 64.682 62.300 -0.162 0.000 1.044 26 V CB -0.534 31.294 31.823 0.008 0.000 0.653 26 V HN 0.279 nan 8.190 nan 0.000 0.448 27 K N -0.521 119.818 120.400 -0.102 0.000 1.978 27 K HA -0.205 4.115 4.320 0.000 0.000 0.214 27 K C 2.282 178.808 176.600 -0.123 0.000 1.049 27 K CA 1.917 58.156 56.287 -0.081 0.000 0.939 27 K CB -0.349 32.126 32.500 -0.042 0.000 0.721 27 K HN 0.340 nan 8.250 nan 0.000 0.441 28 R N 0.595 121.027 120.500 -0.113 0.000 2.276 28 R HA -0.171 4.169 4.340 0.000 0.000 0.243 28 R C 1.578 177.772 176.300 -0.177 0.000 1.161 28 R CA 1.527 57.562 56.100 -0.108 0.000 1.007 28 R CB -0.144 30.115 30.300 -0.067 0.000 0.867 28 R HN 0.327 nan 8.270 nan 0.000 0.472 29 R N -1.170 119.133 120.500 -0.329 0.000 2.508 29 R HA 0.217 4.557 4.340 0.000 0.000 0.300 29 R C 0.647 176.697 176.300 -0.416 0.000 0.970 29 R CA 0.383 56.202 56.100 -0.469 0.000 1.102 29 R CB 0.571 30.365 30.300 -0.842 0.000 1.246 29 R HN 0.079 nan 8.270 nan 0.000 0.539 30 G N 2.075 110.727 108.800 -0.247 0.000 2.395 30 G HA2 -0.302 3.658 3.960 0.000 0.000 0.300 30 G HA3 -0.302 3.658 3.960 0.000 0.000 0.300 30 G C -0.394 174.543 174.900 0.061 0.000 0.998 30 G CA 0.302 45.358 45.100 -0.073 0.000 1.046 30 G HN 0.260 nan 8.290 nan 0.000 0.513 31 Y N -0.916 119.344 120.300 -0.068 0.000 2.314 31 Y HA 0.361 4.911 4.550 0.000 0.000 0.334 31 Y C 1.513 177.471 175.900 0.095 0.000 1.266 31 Y CA -0.889 57.187 58.100 -0.039 0.000 1.391 31 Y CB 0.766 38.975 38.460 -0.417 0.000 1.306 31 Y HN 0.247 nan 8.280 nan 0.000 0.558 32 Q N 0.720 120.731 119.800 0.352 0.000 2.511 32 Q HA 0.161 4.501 4.340 0.000 0.000 0.236 32 Q C -0.064 176.078 176.000 0.235 0.000 0.893 32 Q CA 0.538 56.481 55.803 0.233 0.000 0.947 32 Q CB 0.781 29.602 28.738 0.138 0.000 1.110 32 Q HN 0.576 nan 8.270 nan 0.000 0.591 33 K N 0.004 120.547 120.400 0.238 0.000 2.464 33 K HA 0.683 5.003 4.320 0.000 0.000 0.253 33 K C -1.693 174.832 176.600 -0.125 0.000 0.933 33 K CA -0.418 55.927 56.287 0.096 0.000 0.801 33 K CB 2.205 34.704 32.500 -0.001 0.000 1.271 33 K HN 0.055 nan 8.250 nan 0.000 0.430 34 A N 3.158 125.815 122.820 -0.272 0.000 2.324 34 A HA 0.564 4.884 4.320 0.000 0.000 0.330 34 A C -1.465 175.988 177.584 -0.218 0.000 1.165 34 A CA -0.728 50.883 52.037 -0.710 0.000 0.813 34 A CB 0.987 19.614 19.000 -0.622 0.000 1.197 34 A HN 0.595 nan 8.150 nan 0.000 0.484 35 L N 3.912 125.044 121.223 -0.152 0.000 2.257 35 L HA 0.424 4.764 4.340 0.000 0.000 0.290 35 L C -0.497 176.389 176.870 0.027 0.000 1.044 35 L CA -0.335 54.532 54.840 0.045 0.000 0.810 35 L CB 0.470 42.657 42.059 0.213 0.000 1.193 35 L HN 0.542 nan 8.230 nan 0.000 0.425 36 I N 6.085 126.696 120.570 0.070 0.000 2.474 36 I HA 0.206 4.377 4.170 0.000 0.000 0.287 36 I C -0.165 175.995 176.117 0.073 0.000 1.048 36 I CA -0.370 60.945 61.300 0.024 0.000 1.383 36 I CB 1.211 39.189 38.000 -0.037 0.000 1.412 36 I HN 0.246 nan 8.210 nan 0.000 0.531 37 V N 6.422 126.365 119.914 0.048 0.000 2.378 37 V HA 0.591 4.711 4.120 0.000 0.000 0.288 37 V C 0.098 176.195 176.094 0.004 0.000 1.016 37 V CA -0.189 62.161 62.300 0.083 0.000 0.840 37 V CB 1.545 33.432 31.823 0.106 0.000 0.994 37 V HN 0.991 nan 8.190 nan 0.000 0.431 38 T N 1.742 116.262 114.554 -0.055 0.000 2.671 38 T HA 0.385 4.735 4.350 0.000 0.000 0.300 38 T C -1.352 173.269 174.700 -0.132 0.000 1.238 38 T CA -0.884 61.167 62.100 -0.081 0.000 1.020 38 T CB 1.744 70.565 68.868 -0.078 0.000 1.503 38 T HN 0.493 nan 8.240 nan 0.000 0.497 39 D N 0.556 120.899 120.400 -0.095 0.000 2.348 39 D HA 0.300 4.940 4.640 0.000 0.000 0.249 39 D C 0.972 177.219 176.300 -0.088 0.000 1.110 39 D CA -0.502 53.441 54.000 -0.094 0.000 0.967 39 D CB 1.426 42.193 40.800 -0.055 0.000 1.139 39 D HN 0.461 nan 8.370 nan 0.000 0.466 40 K N -0.107 120.245 120.400 -0.080 0.000 2.097 40 K HA -0.097 4.223 4.320 0.000 0.000 0.205 40 K C 1.716 178.293 176.600 -0.039 0.000 1.050 40 K CA 1.050 57.304 56.287 -0.055 0.000 0.938 40 K CB 0.091 32.564 32.500 -0.045 0.000 0.718 40 K HN 0.313 nan 8.250 nan 0.000 0.442 41 T N 1.734 116.268 114.554 -0.035 0.000 2.635 41 T HA -0.164 4.186 4.350 0.000 0.000 0.267 41 T C 1.535 176.218 174.700 -0.027 0.000 1.040 41 T CA 1.141 63.227 62.100 -0.024 0.000 1.156 41 T CB -0.162 68.696 68.868 -0.018 0.000 0.863 41 T HN 0.046 nan 8.240 nan 0.000 0.430 42 L N 1.585 122.788 121.223 -0.033 0.000 2.079 42 L HA -0.063 4.277 4.340 0.000 0.000 0.210 42 L C 2.829 179.670 176.870 -0.047 0.000 1.081 42 L CA 1.415 56.232 54.840 -0.038 0.000 0.752 42 L CB -1.480 40.553 42.059 -0.043 0.000 0.896 42 L HN 0.340 nan 8.230 nan 0.000 0.433 43 V N -3.119 116.765 119.914 -0.049 0.000 2.453 43 V HA -0.219 3.901 4.120 0.000 0.000 0.247 43 V C 2.162 178.236 176.094 -0.033 0.000 1.048 43 V CA 1.122 63.393 62.300 -0.049 0.000 1.049 43 V CB -0.640 31.159 31.823 -0.041 0.000 0.672 43 V HN 0.480 nan 8.190 nan 0.000 0.457 44 Q N -0.195 119.590 119.800 -0.025 0.000 2.119 44 Q HA -0.083 4.257 4.340 0.000 0.000 0.201 44 Q C 2.093 178.083 176.000 -0.017 0.000 0.972 44 Q CA 1.915 57.708 55.803 -0.016 0.000 0.847 44 Q CB -0.275 28.455 28.738 -0.013 0.000 0.903 44 Q HN 0.761 nan 8.270 nan 0.000 0.433 45 C N 0.926 120.213 119.300 -0.020 0.000 2.507 45 C HA 0.174 4.634 4.460 0.000 0.000 0.301 45 C C 1.484 176.459 174.990 -0.024 0.000 1.351 45 C CA 0.100 59.106 59.018 -0.019 0.000 1.650 45 C CB -1.719 26.011 27.740 -0.017 0.000 1.676 45 C HN 0.731 nan 8.230 nan 0.000 0.594 46 G N 1.355 110.138 108.800 -0.029 0.000 2.380 46 G HA2 -0.300 3.660 3.960 0.000 0.000 0.298 46 G HA3 -0.300 3.660 3.960 0.000 0.000 0.298 46 G C 0.713 175.582 174.900 -0.052 0.000 0.989 46 G CA 0.841 45.917 45.100 -0.039 0.000 0.836 46 G HN 0.457 nan 8.290 nan 0.000 0.511 47 V N -0.445 119.438 119.914 -0.052 0.000 2.270 47 V HA -0.227 3.893 4.120 0.000 0.000 0.245 47 V C 2.840 178.880 176.094 -0.090 0.000 1.043 47 V CA 1.918 64.183 62.300 -0.058 0.000 1.014 47 V CB -0.964 30.832 31.823 -0.045 0.000 0.645 47 V HN 0.322 nan 8.190 nan 0.000 0.447 48 V N 0.744 120.594 119.914 -0.106 0.000 2.250 48 V HA -0.354 3.766 4.120 0.000 0.000 0.250 48 V C 2.861 178.831 176.094 -0.208 0.000 1.060 48 V CA 2.376 64.577 62.300 -0.164 0.000 1.030 48 V CB -1.410 30.311 31.823 -0.170 0.000 0.643 48 V HN 0.578 nan 8.190 nan 0.000 0.445 49 A N -0.678 122.043 122.820 -0.165 0.000 1.971 49 A HA -0.353 3.967 4.320 0.000 0.000 0.222 49 A C 2.257 179.753 177.584 -0.147 0.000 1.182 49 A CA 2.444 54.389 52.037 -0.153 0.000 0.649 49 A CB -0.605 18.346 19.000 -0.080 0.000 0.818 49 A HN 0.598 nan 8.150 nan 0.000 0.458 50 K N -0.884 119.441 120.400 -0.125 0.000 2.113 50 K HA -0.113 4.207 4.320 0.000 0.000 0.208 50 K C 1.847 178.360 176.600 -0.145 0.000 1.047 50 K CA 1.608 57.829 56.287 -0.110 0.000 0.928 50 K CB -0.278 32.170 32.500 -0.087 0.000 0.716 50 K HN 0.405 nan 8.250 nan 0.000 0.446 51 V N 0.697 120.494 119.914 -0.195 0.000 2.374 51 V HA -0.192 3.928 4.120 0.000 0.000 0.241 51 V C 2.556 178.474 176.094 -0.292 0.000 1.034 51 V CA 2.102 64.257 62.300 -0.242 0.000 1.037 51 V CB -0.519 31.145 31.823 -0.267 0.000 0.682 51 V HN 0.519 nan 8.190 nan 0.000 0.463 52 T N -1.596 112.701 114.554 -0.428 0.000 2.684 52 T HA -0.272 4.078 4.350 0.000 0.000 0.267 52 T C 1.566 176.134 174.700 -0.219 0.000 1.036 52 T CA 1.821 63.533 62.100 -0.647 0.000 1.148 52 T CB -0.610 67.586 68.868 -1.120 0.000 0.863 52 T HN 0.379 nan 8.240 nan 0.000 0.436 53 D N 1.681 122.006 120.400 -0.124 0.000 2.133 53 D HA -0.102 4.538 4.640 0.000 0.000 0.192 53 D C 2.177 178.469 176.300 -0.014 0.000 1.001 53 D CA 1.404 55.392 54.000 -0.021 0.000 0.844 53 D CB -0.277 40.503 40.800 -0.034 0.000 0.944 53 D HN 0.534 nan 8.370 nan 0.000 0.447 54 K N -0.101 120.262 120.400 -0.062 0.000 2.026 54 K HA -0.039 4.281 4.320 0.000 0.000 0.208 54 K C 2.311 178.903 176.600 -0.013 0.000 1.048 54 K CA 1.015 57.270 56.287 -0.053 0.000 0.929 54 K CB -0.121 32.321 32.500 -0.097 0.000 0.713 54 K HN 0.168 nan 8.250 nan 0.000 0.439 55 M N 0.997 120.592 119.600 -0.008 0.000 2.202 55 M HA -0.189 4.291 4.480 0.000 0.000 0.262 55 M C 1.159 177.559 176.300 0.166 0.000 1.063 55 M CA 1.340 56.693 55.300 0.090 0.000 1.097 55 M CB -0.508 32.166 32.600 0.123 0.000 1.382 55 M HN 0.093 nan 8.290 nan 0.000 0.413 56 D N 1.064 121.573 120.400 0.182 0.000 2.084 56 D HA -0.079 4.561 4.640 0.000 0.000 0.194 56 D C 2.122 178.472 176.300 0.084 0.000 0.990 56 D CA 1.766 55.865 54.000 0.165 0.000 0.826 56 D CB -0.316 40.593 40.800 0.181 0.000 0.971 56 D HN 0.338 nan 8.370 nan 0.000 0.453 57 A N 0.971 123.823 122.820 0.053 0.000 1.902 57 A HA -0.034 4.286 4.320 0.000 0.000 0.217 57 A C 2.181 179.782 177.584 0.027 0.000 1.181 57 A CA 2.131 54.185 52.037 0.029 0.000 0.623 57 A CB -0.663 18.343 19.000 0.011 0.000 0.818 57 A HN 0.238 nan 8.150 nan 0.000 0.443 58 A N -1.663 121.175 122.820 0.029 0.000 2.235 58 A HA 0.407 4.727 4.320 0.000 0.000 0.208 58 A C 1.674 179.282 177.584 0.040 0.000 1.172 58 A CA 1.154 53.206 52.037 0.024 0.000 0.786 58 A CB -1.087 17.920 19.000 0.013 0.000 0.804 58 A HN 1.974 nan 8.150 nan 0.000 0.479 59 G N -0.969 107.863 108.800 0.054 0.000 2.182 59 G HA2 -0.198 3.762 3.960 0.000 0.000 0.248 59 G HA3 -0.198 3.762 3.960 0.000 0.000 0.248 59 G C -0.163 174.782 174.900 0.075 0.000 1.042 59 G CA 0.352 45.484 45.100 0.054 0.000 0.775 59 G HN 0.481 nan 8.290 nan 0.000 0.501 60 L N 0.135 121.430 121.223 0.120 0.000 2.307 60 L HA 0.772 5.112 4.340 0.000 0.000 0.284 60 L C 0.893 177.880 176.870 0.195 0.000 1.023 60 L CA -0.694 54.242 54.840 0.161 0.000 0.810 60 L CB 1.864 44.037 42.059 0.189 0.000 1.231 60 L HN 0.310 nan 8.230 nan 0.000 0.423 61 A N 4.340 127.246 122.820 0.144 0.000 2.388 61 A HA 0.544 4.864 4.320 0.000 0.000 0.257 61 A C -0.867 176.811 177.584 0.157 0.000 1.095 61 A CA -0.251 51.817 52.037 0.051 0.000 0.791 61 A CB 0.316 19.324 19.000 0.013 0.000 1.029 61 A HN 0.806 nan 8.150 nan 0.000 0.489 62 W N -0.416 120.876 121.300 -0.015 0.000 3.296 62 W HA 0.691 5.351 4.660 0.000 0.000 0.314 62 W C -0.833 175.662 176.519 -0.040 0.000 1.238 62 W CA -0.606 56.713 57.345 -0.044 0.000 1.193 62 W CB 1.106 30.545 29.460 -0.035 0.000 1.383 62 W HN 1.009 nan 8.180 nan 0.000 0.545 63 A N 3.161 126.135 122.820 0.256 0.000 2.430 63 A HA 0.894 5.214 4.320 0.000 0.000 0.300 63 A C -1.701 176.093 177.584 0.350 0.000 1.124 63 A CA -0.998 51.163 52.037 0.207 0.000 0.766 63 A CB 2.175 21.200 19.000 0.042 0.000 1.328 63 A HN 0.678 nan 8.150 nan 0.000 0.424 64 I N 0.382 121.143 120.570 0.318 0.000 2.493 64 I HA 0.382 4.552 4.170 0.000 0.000 0.298 64 I C -1.561 174.701 176.117 0.242 0.000 0.998 64 I CA -0.549 60.906 61.300 0.259 0.000 1.137 64 I CB 1.964 40.117 38.000 0.254 0.000 1.310 64 I HN 0.720 nan 8.210 nan 0.000 0.445 65 Y N 5.891 126.232 120.300 0.069 0.000 2.426 65 Y HA 0.296 4.846 4.550 0.000 0.000 0.325 65 Y C -0.411 175.509 175.900 0.033 0.000 0.989 65 Y CA -1.697 56.432 58.100 0.049 0.000 1.284 65 Y CB 0.606 39.094 38.460 0.047 0.000 1.104 65 Y HN 0.570 nan 8.280 nan 0.000 0.481 66 D N 1.793 122.018 120.400 -0.291 0.000 2.722 66 D HA 0.213 4.853 4.640 0.000 0.000 0.239 66 D C 1.264 177.283 176.300 -0.467 0.000 1.249 66 D CA 0.091 53.899 54.000 -0.320 0.000 0.830 66 D CB 0.256 40.978 40.800 -0.130 0.000 1.025 66 D HN 0.684 nan 8.370 nan 0.000 0.486 67 G N -0.356 107.831 108.800 -1.022 0.000 2.744 67 G HA2 0.060 4.020 3.960 0.000 0.000 0.211 67 G HA3 0.060 4.020 3.960 0.000 0.000 0.211 67 G C 0.531 175.212 174.900 -0.365 0.000 1.146 67 G CA -0.214 44.486 45.100 -0.667 0.000 0.787 67 G HN 0.254 nan 8.290 nan 0.000 0.534 68 V N 1.992 121.669 119.914 -0.396 0.000 2.584 68 V HA 0.167 4.287 4.120 0.000 0.000 0.303 68 V C 0.797 176.846 176.094 -0.075 0.000 1.035 68 V CA -0.207 62.017 62.300 -0.127 0.000 1.172 68 V CB 0.473 32.241 31.823 -0.092 0.000 0.896 68 V HN 0.252 nan 8.190 nan 0.000 0.486 69 V N 4.007 123.908 119.914 -0.021 0.000 2.850 69 V HA 0.656 4.776 4.120 0.000 0.000 0.315 69 V C -2.461 173.636 176.094 0.005 0.000 1.064 69 V CA -2.999 59.296 62.300 -0.008 0.000 0.979 69 V CB 1.233 33.061 31.823 0.008 0.000 1.039 69 V HN 0.667 nan 8.190 nan 0.000 0.452 70 P HA 0.083 nan 4.420 nan 0.000 0.265 70 P C -0.361 176.956 177.300 0.028 0.000 1.187 70 P CA 0.496 63.610 63.100 0.022 0.000 0.766 70 P CB -0.065 31.653 31.700 0.030 0.000 0.820 71 N N -0.041 118.676 118.700 0.028 0.000 2.568 71 N HA -0.110 4.630 4.740 0.000 0.000 0.277 71 N C -2.338 173.180 175.510 0.013 0.000 1.200 71 N CA 0.050 53.112 53.050 0.020 0.000 0.702 71 N CB -0.990 37.520 38.487 0.039 0.000 0.889 71 N HN 0.353 nan 8.380 nan 0.000 0.546 72 P HA 0.047 nan 4.420 nan 0.000 0.271 72 P C 0.379 177.697 177.300 0.030 0.000 1.220 72 P CA 0.240 63.355 63.100 0.024 0.000 0.768 72 P CB 0.684 32.400 31.700 0.026 0.000 0.848 73 T N -0.215 114.374 114.554 0.058 0.000 2.934 73 T HA 0.364 4.714 4.350 0.000 0.000 0.283 73 T C 1.634 176.400 174.700 0.110 0.000 1.005 73 T CA -0.864 61.286 62.100 0.082 0.000 1.041 73 T CB 0.491 69.404 68.868 0.074 0.000 1.042 73 T HN 0.203 nan 8.240 nan 0.000 0.505 74 I N 1.285 121.944 120.570 0.148 0.000 2.185 74 I HA -0.275 3.895 4.170 0.000 0.000 0.246 74 I C 2.994 179.175 176.117 0.107 0.000 1.088 74 I CA 2.161 63.554 61.300 0.155 0.000 1.347 74 I CB -0.912 37.184 38.000 0.160 0.000 1.041 74 I HN 0.948 nan 8.210 nan 0.000 0.415 75 T N -1.263 113.345 114.554 0.089 0.000 2.708 75 T HA -0.126 4.224 4.350 0.000 0.000 0.266 75 T C 1.888 176.642 174.700 0.090 0.000 1.037 75 T CA 1.273 63.418 62.100 0.075 0.000 1.146 75 T CB -1.062 67.843 68.868 0.063 0.000 0.865 75 T HN 0.140 nan 8.240 nan 0.000 0.435 76 V N 1.888 121.868 119.914 0.110 0.000 2.231 76 V HA -0.232 3.888 4.120 0.000 0.000 0.250 76 V C 2.973 179.161 176.094 0.156 0.000 1.058 76 V CA 2.119 64.517 62.300 0.164 0.000 1.022 76 V CB -0.977 30.933 31.823 0.144 0.000 0.640 76 V HN 0.453 nan 8.190 nan 0.000 0.445 77 V N -0.414 119.567 119.914 0.112 0.000 2.250 77 V HA -0.371 3.749 4.120 0.000 0.000 0.250 77 V C 2.393 178.501 176.094 0.023 0.000 1.060 77 V CA 2.495 64.838 62.300 0.072 0.000 1.030 77 V CB -0.882 30.996 31.823 0.092 0.000 0.643 77 V HN 0.539 nan 8.190 nan 0.000 0.445 78 K N -0.378 120.046 120.400 0.039 0.000 2.063 78 K HA -0.247 4.073 4.320 0.000 0.000 0.208 78 K C 2.292 178.873 176.600 -0.031 0.000 1.048 78 K CA 1.811 58.107 56.287 0.016 0.000 0.928 78 K CB -0.211 32.310 32.500 0.035 0.000 0.713 78 K HN 0.584 nan 8.250 nan 0.000 0.442 79 E N 0.048 120.226 120.200 -0.037 0.000 2.051 79 E HA -0.164 4.187 4.350 0.000 0.000 0.192 79 E C 2.080 178.454 176.600 -0.378 0.000 0.991 79 E CA 1.268 57.603 56.400 -0.108 0.000 0.799 79 E CB -0.120 29.593 29.700 0.022 0.000 0.748 79 E HN 0.401 nan 8.360 nan 0.000 0.449 80 G N 1.454 109.913 108.800 -0.569 0.000 2.459 80 G HA2 -0.295 3.665 3.960 0.000 0.000 0.217 80 G HA3 -0.295 3.665 3.960 0.000 0.000 0.217 80 G C 1.512 176.230 174.900 -0.303 0.000 1.183 80 G CA 0.935 45.545 45.100 -0.817 0.000 0.776 80 G HN 0.310 nan 8.290 nan 0.000 0.552 81 L N 1.669 122.803 121.223 -0.148 0.000 2.021 81 L HA -0.015 4.325 4.340 0.000 0.000 0.215 81 L C 2.835 179.716 176.870 0.019 0.000 1.074 81 L CA 2.723 57.550 54.840 -0.022 0.000 0.760 81 L CB -1.049 41.002 42.059 -0.013 0.000 0.889 81 L HN 0.201 nan 8.230 nan 0.000 0.433 82 G N -1.131 107.639 108.800 -0.050 0.000 2.491 82 G HA2 -0.256 3.704 3.960 0.000 0.000 0.218 82 G HA3 -0.256 3.704 3.960 0.000 0.000 0.218 82 G C 1.531 176.399 174.900 -0.053 0.000 1.180 82 G CA 1.365 46.439 45.100 -0.043 0.000 0.774 82 G HN 0.362 nan 8.290 nan 0.000 0.562 83 V N 0.499 120.343 119.914 -0.116 0.000 2.287 83 V HA -0.161 3.959 4.120 0.000 0.000 0.248 83 V C 2.355 178.427 176.094 -0.037 0.000 1.053 83 V CA 1.999 64.243 62.300 -0.093 0.000 1.027 83 V CB -0.736 30.992 31.823 -0.158 0.000 0.646 83 V HN 0.376 nan 8.190 nan 0.000 0.447 84 F N 1.135 120.996 119.950 -0.148 0.000 2.091 84 F HA -0.275 4.252 4.527 0.000 0.000 0.299 84 F C 2.472 178.226 175.800 -0.078 0.000 1.103 84 F CA 2.151 60.088 58.000 -0.105 0.000 1.228 84 F CB -0.359 38.576 39.000 -0.109 0.000 0.984 84 F HN 0.171 nan 8.300 nan 0.000 0.477 85 Q N -0.346 119.411 119.800 -0.072 0.000 2.436 85 Q HA -0.092 4.248 4.340 0.000 0.000 0.209 85 Q C 1.003 176.891 176.000 -0.187 0.000 0.965 85 Q CA 1.077 56.785 55.803 -0.158 0.000 0.910 85 Q CB -0.246 28.497 28.738 0.008 0.000 0.980 85 Q HN 0.591 nan 8.270 nan 0.000 0.491 86 N N -0.679 117.926 118.700 -0.158 0.000 2.187 86 N HA 0.025 4.765 4.740 0.000 0.000 0.212 86 N C 0.972 176.395 175.510 -0.145 0.000 1.152 86 N CA 0.310 53.283 53.050 -0.127 0.000 0.872 86 N CB 0.730 39.170 38.487 -0.077 0.000 1.025 86 N HN 0.139 nan 8.380 nan 0.000 0.514 87 S N -0.052 115.520 115.700 -0.213 0.000 2.436 87 S HA 0.093 4.563 4.470 0.000 0.000 0.228 87 S C 1.747 176.235 174.600 -0.187 0.000 1.014 87 S CA 0.873 58.961 58.200 -0.187 0.000 0.950 87 S CB -0.081 62.999 63.200 -0.200 0.000 0.784 87 S HN 0.352 nan 8.310 nan 0.000 0.504 88 G N 1.379 110.036 108.800 -0.238 0.000 2.179 88 G HA2 -0.158 3.802 3.960 0.000 0.000 0.260 88 G HA3 -0.158 3.802 3.960 0.000 0.000 0.260 88 G C 0.323 175.104 174.900 -0.199 0.000 0.977 88 G CA 0.125 45.113 45.100 -0.186 0.000 0.641 88 G HN 1.289 nan 8.290 nan 0.000 0.533 89 A N -0.174 122.467 122.820 -0.297 0.000 2.507 89 A HA 0.485 4.805 4.320 0.000 0.000 0.235 89 A C 1.236 178.714 177.584 -0.176 0.000 1.070 89 A CA 1.190 53.086 52.037 -0.236 0.000 0.768 89 A CB 0.306 19.162 19.000 -0.240 0.000 1.011 89 A HN 0.265 nan 8.150 nan 0.000 0.502 90 D N -1.128 119.273 120.400 0.002 0.000 2.463 90 D HA 0.151 4.791 4.640 0.000 0.000 0.237 90 D C -0.112 176.290 176.300 0.170 0.000 1.013 90 D CA 1.383 55.453 54.000 0.117 0.000 0.910 90 D CB 0.323 41.287 40.800 0.273 0.000 1.080 90 D HN 0.646 nan 8.370 nan 0.000 0.498 91 Y N -0.581 119.696 120.300 -0.038 0.000 2.840 91 Y HA 0.538 5.088 4.550 0.000 0.000 0.324 91 Y C -1.481 174.453 175.900 0.056 0.000 1.378 91 Y CA -1.510 56.512 58.100 -0.130 0.000 1.077 91 Y CB 0.571 38.693 38.460 -0.563 0.000 1.361 91 Y HN -0.245 nan 8.280 nan 0.000 0.459 92 L N 1.044 122.268 121.223 0.002 0.000 2.388 92 L HA 0.736 5.076 4.340 0.000 0.000 0.264 92 L C -1.312 175.584 176.870 0.045 0.000 0.998 92 L CA -1.068 53.719 54.840 -0.088 0.000 0.817 92 L CB 2.292 44.289 42.059 -0.103 0.000 1.338 92 L HN 0.719 nan 8.230 nan 0.000 0.414 93 I N 1.883 122.447 120.570 -0.010 0.000 2.362 93 I HA 0.550 4.720 4.170 0.000 0.000 0.289 93 I C 0.230 176.360 176.117 0.021 0.000 0.994 93 I CA -0.313 61.023 61.300 0.059 0.000 1.158 93 I CB 2.023 40.040 38.000 0.030 0.000 1.315 93 I HN 0.827 nan 8.210 nan 0.000 0.451 94 A N 8.278 131.123 122.820 0.041 0.000 2.341 94 A HA 0.685 5.005 4.320 0.000 0.000 0.326 94 A C -0.394 177.201 177.584 0.018 0.000 1.402 94 A CA -0.354 51.696 52.037 0.022 0.000 0.957 94 A CB -0.160 18.855 19.000 0.025 0.000 1.151 94 A HN 0.668 nan 8.150 nan 0.000 0.533 95 I N 2.615 123.177 120.570 -0.013 0.000 2.315 95 I HA 0.655 4.825 4.170 0.000 0.000 0.291 95 I C 0.804 176.913 176.117 -0.014 0.000 1.006 95 I CA 0.322 61.608 61.300 -0.023 0.000 1.265 95 I CB 1.491 39.450 38.000 -0.068 0.000 1.387 95 I HN 0.826 nan 8.210 nan 0.000 0.475 96 G N 3.450 112.253 108.800 0.006 0.000 2.352 96 G HA2 0.377 4.338 3.960 0.000 0.000 0.302 96 G HA3 0.377 4.338 3.960 0.000 0.000 0.302 96 G C -0.573 174.348 174.900 0.034 0.000 1.370 96 G CA -0.362 44.745 45.100 0.011 0.000 0.918 96 G HN 0.805 nan 8.290 nan 0.000 0.610 97 G N -0.806 108.016 108.800 0.037 0.000 2.624 97 G HA2 0.543 4.503 3.960 0.000 0.000 0.217 97 G HA3 0.543 4.503 3.960 0.000 0.000 0.217 97 G C 1.580 176.513 174.900 0.054 0.000 1.506 97 G CA 0.635 45.769 45.100 0.057 0.000 1.072 97 G HN 1.739 nan 8.290 nan 0.000 0.568 98 G N -0.387 108.450 108.800 0.061 0.000 2.440 98 G HA2 -0.144 3.816 3.960 0.000 0.000 0.218 98 G HA3 -0.144 3.816 3.960 0.000 0.000 0.218 98 G C 2.070 176.988 174.900 0.030 0.000 1.154 98 G CA 1.730 46.862 45.100 0.053 0.000 0.767 98 G HN 0.505 nan 8.290 nan 0.000 0.552 99 S N 1.830 117.543 115.700 0.022 0.000 2.363 99 S HA -0.087 4.383 4.470 0.000 0.000 0.218 99 S C 0.253 174.860 174.600 0.012 0.000 1.035 99 S CA 1.633 59.841 58.200 0.013 0.000 1.043 99 S CB -1.112 62.095 63.200 0.011 0.000 0.986 99 S HN 0.370 nan 8.310 nan 0.000 0.423 100 P HA -0.136 nan 4.420 nan 0.000 0.216 100 P C 1.195 178.499 177.300 0.006 0.000 1.150 100 P CA 1.354 64.457 63.100 0.004 0.000 0.837 100 P CB -0.089 31.606 31.700 -0.008 0.000 0.786 101 Q N -0.660 119.147 119.800 0.012 0.000 2.137 101 Q HA -0.108 4.232 4.340 0.000 0.000 0.198 101 Q C 1.726 177.716 176.000 -0.017 0.000 0.960 101 Q CA 1.108 56.915 55.803 0.008 0.000 0.847 101 Q CB -0.309 28.450 28.738 0.036 0.000 0.915 101 Q HN 0.226 nan 8.270 nan 0.000 0.448 102 D N -0.391 120.012 120.400 0.005 0.000 2.224 102 D HA -0.071 4.569 4.640 0.000 0.000 0.205 102 D C 1.642 177.909 176.300 -0.055 0.000 0.965 102 D CA 1.006 55.017 54.000 0.017 0.000 0.852 102 D CB -0.005 40.837 40.800 0.070 0.000 0.947 102 D HN 0.139 nan 8.370 nan 0.000 0.494 103 T N -0.426 114.109 114.554 -0.031 0.000 2.737 103 T HA -0.156 4.194 4.350 0.000 0.000 0.265 103 T C 2.156 176.796 174.700 -0.100 0.000 1.038 103 T CA 0.923 63.009 62.100 -0.024 0.000 1.144 103 T CB -0.642 68.261 68.868 0.058 0.000 0.866 103 T HN 0.259 nan 8.240 nan 0.000 0.434 104 C N 1.782 121.024 119.300 -0.096 0.000 2.425 104 C HA -0.017 4.443 4.460 0.000 0.000 0.277 104 C C 2.599 177.445 174.990 -0.241 0.000 1.280 104 C CA 0.729 59.669 59.018 -0.131 0.000 1.744 104 C CB -0.952 26.742 27.740 -0.076 0.000 1.989 104 C HN 0.482 nan 8.230 nan 0.000 0.491 105 K N 0.489 120.692 120.400 -0.329 0.000 2.116 105 K HA 0.017 4.337 4.320 0.000 0.000 0.203 105 K C 2.332 178.490 176.600 -0.735 0.000 1.052 105 K CA 1.245 57.230 56.287 -0.503 0.000 0.952 105 K CB -0.361 31.788 32.500 -0.586 0.000 0.729 105 K HN 0.528 nan 8.250 nan 0.000 0.446 106 A N 2.171 124.505 122.820 -0.809 0.000 1.858 106 A HA -0.171 4.149 4.320 0.000 0.000 0.216 106 A C 2.175 179.609 177.584 -0.251 0.000 1.190 106 A CA 1.324 53.064 52.037 -0.496 0.000 0.617 106 A CB -0.740 18.173 19.000 -0.144 0.000 0.827 106 A HN 0.149 nan 8.150 nan 0.000 0.443 107 I N -0.283 120.151 120.570 -0.226 0.000 2.113 107 I HA -0.317 3.853 4.170 0.000 0.000 0.242 107 I C 2.710 178.627 176.117 -0.334 0.000 1.064 107 I CA 1.508 62.664 61.300 -0.240 0.000 1.320 107 I CB -0.808 37.041 38.000 -0.251 0.000 1.028 107 I HN 0.438 nan 8.210 nan 0.000 0.406 108 G N 0.902 109.480 108.800 -0.369 0.000 2.422 108 G HA2 -0.194 3.766 3.960 0.000 0.000 0.218 108 G HA3 -0.194 3.766 3.960 0.000 0.000 0.218 108 G C 1.605 176.359 174.900 -0.243 0.000 1.146 108 G CA 0.380 45.263 45.100 -0.362 0.000 0.769 108 G HN 0.214 nan 8.290 nan 0.000 0.547 109 I N 0.783 121.225 120.570 -0.212 0.000 2.252 109 I HA -0.040 4.130 4.170 0.000 0.000 0.245 109 I C 2.688 178.739 176.117 -0.110 0.000 1.102 109 I CA 1.024 62.234 61.300 -0.151 0.000 1.385 109 I CB -0.623 37.307 38.000 -0.118 0.000 1.064 109 I HN 0.181 nan 8.210 nan 0.000 0.414 110 I N -0.291 120.234 120.570 -0.075 0.000 2.617 110 I HA -0.169 4.001 4.170 0.000 0.000 0.256 110 I C 2.587 178.713 176.117 0.015 0.000 1.167 110 I CA 0.613 61.920 61.300 0.011 0.000 1.469 110 I CB -0.258 37.773 38.000 0.052 0.000 1.098 110 I HN 0.087 nan 8.210 nan 0.000 0.436 111 S N 0.807 116.485 115.700 -0.036 0.000 2.442 111 S HA -0.137 4.333 4.470 0.000 0.000 0.236 111 S C 1.506 176.131 174.600 0.042 0.000 1.007 111 S CA 1.706 59.923 58.200 0.028 0.000 0.965 111 S CB -0.399 62.795 63.200 -0.010 0.000 0.773 111 S HN 0.543 nan 8.310 nan 0.000 0.504 112 N N -0.140 118.556 118.700 -0.006 0.000 2.181 112 N HA 0.192 4.932 4.740 0.000 0.000 0.207 112 N C -0.557 174.956 175.510 0.005 0.000 1.182 112 N CA -0.064 52.982 53.050 -0.008 0.000 0.893 112 N CB 0.414 38.870 38.487 -0.051 0.000 1.032 112 N HN 0.226 nan 8.380 nan 0.000 0.513 113 N N 1.562 120.280 118.700 0.031 0.000 2.757 113 N HA 0.144 4.884 4.740 0.000 0.000 0.296 113 N C -2.217 173.454 175.510 0.269 0.000 1.874 113 N CA -0.942 52.191 53.050 0.138 0.000 0.885 113 N CB 1.527 39.998 38.487 -0.027 0.000 1.242 113 N HN 0.167 nan 8.380 nan 0.000 0.488 114 P HA -0.121 nan 4.420 nan 0.000 0.225 114 P C 0.721 178.099 177.300 0.130 0.000 1.148 114 P CA 1.027 64.205 63.100 0.130 0.000 0.779 114 P CB 0.390 32.138 31.700 0.080 0.000 0.780 115 E N -0.313 119.976 120.200 0.148 0.000 2.233 115 E HA -0.175 4.175 4.350 0.000 0.000 0.199 115 E C 0.403 176.914 176.600 -0.149 0.000 1.004 115 E CA 1.016 57.402 56.400 -0.022 0.000 0.819 115 E CB -0.825 28.822 29.700 -0.090 0.000 0.738 115 E HN 0.342 nan 8.360 nan 0.000 0.478 116 F N -0.026 119.940 119.950 0.027 0.000 2.983 116 F HA 0.445 4.972 4.527 0.000 0.000 0.307 116 F C 1.398 177.221 175.800 0.038 0.000 1.218 116 F CA -0.446 57.576 58.000 0.036 0.000 1.323 116 F CB 0.304 39.339 39.000 0.057 0.000 0.989 116 F HN -0.029 nan 8.300 nan 0.000 0.509 117 A N 0.120 123.026 122.820 0.144 0.000 2.121 117 A HA -0.184 4.136 4.320 0.000 0.000 0.218 117 A C 2.216 179.853 177.584 0.089 0.000 1.154 117 A CA 1.745 53.845 52.037 0.105 0.000 0.679 117 A CB -0.476 18.561 19.000 0.062 0.000 0.795 117 A HN 0.464 nan 8.150 nan 0.000 0.458 118 D N -0.469 119.975 120.400 0.073 0.000 2.219 118 D HA -0.084 4.556 4.640 0.000 0.000 0.205 118 D C 0.850 177.195 176.300 0.075 0.000 0.970 118 D CA 1.393 55.422 54.000 0.048 0.000 0.851 118 D CB -0.567 40.236 40.800 0.004 0.000 0.943 118 D HN 0.537 nan 8.370 nan 0.000 0.488 119 V N -0.547 119.452 119.914 0.141 0.000 3.444 119 V HA -0.333 3.787 4.120 0.000 0.000 0.197 119 V C 1.629 177.788 176.094 0.107 0.000 0.437 119 V CA 1.651 64.074 62.300 0.206 0.000 1.061 119 V CB -2.200 29.764 31.823 0.235 0.000 1.198 119 V HN 0.416 nan 8.190 nan 0.000 1.198 120 R N 0.448 120.908 120.500 -0.067 0.000 2.119 120 R HA 0.186 4.526 4.340 0.000 0.000 0.202 120 R C 1.245 177.445 176.300 -0.166 0.000 1.114 120 R CA 0.807 56.676 56.100 -0.386 0.000 1.089 120 R CB -0.074 30.030 30.300 -0.326 0.000 1.000 120 R HN 0.720 nan 8.270 nan 0.000 0.487 121 S N 1.791 117.486 115.700 -0.008 0.000 2.519 121 S HA 0.177 4.647 4.470 0.000 0.000 0.310 121 S C 0.574 175.357 174.600 0.305 0.000 1.201 121 S CA 0.047 58.318 58.200 0.119 0.000 1.179 121 S CB 0.736 63.981 63.200 0.076 0.000 1.104 121 S HN 0.371 nan 8.310 nan 0.000 0.527 122 L N 0.580 121.945 121.223 0.237 0.000 1.352 122 L HA 0.097 4.437 4.340 0.000 0.000 0.501 122 L C 0.192 177.142 176.870 0.133 0.000 0.787 122 L CA 0.689 55.649 54.840 0.201 0.000 2.185 122 L CB -0.970 41.242 42.059 0.255 0.000 1.278 122 L HN 0.781 nan 8.230 nan 0.000 0.482 123 E N 0.441 120.752 120.200 0.185 0.000 2.461 123 E HA 0.393 4.743 4.350 0.000 0.000 0.263 123 E C 1.082 177.732 176.600 0.084 0.000 1.143 123 E CA 1.134 57.644 56.400 0.184 0.000 0.994 123 E CB 0.241 30.043 29.700 0.169 0.000 0.973 123 E HN 0.538 nan 8.360 nan 0.000 0.457 124 G N 1.282 110.120 108.800 0.064 0.000 2.569 124 G HA2 -0.283 3.677 3.960 0.000 0.000 0.259 124 G HA3 -0.283 3.677 3.960 0.000 0.000 0.259 124 G C -0.368 174.543 174.900 0.018 0.000 1.263 124 G CA -0.096 45.030 45.100 0.043 0.000 0.928 124 G HN 0.601 nan 8.290 nan 0.000 0.572 125 L N 1.840 123.078 121.223 0.024 0.000 2.401 125 L HA 0.372 4.712 4.340 0.000 0.000 0.283 125 L C 1.434 178.322 176.870 0.029 0.000 1.151 125 L CA 0.296 55.143 54.840 0.013 0.000 0.942 125 L CB 0.246 42.313 42.059 0.013 0.000 1.283 125 L HN 0.794 nan 8.230 nan 0.000 0.442 126 S N 3.585 119.292 115.700 0.012 0.000 2.509 126 S HA 0.142 4.612 4.470 0.000 0.000 0.287 126 S C -1.853 172.764 174.600 0.029 0.000 1.248 126 S CA -1.110 57.104 58.200 0.023 0.000 1.089 126 S CB 0.246 63.418 63.200 -0.048 0.000 0.900 126 S HN 0.390 nan 8.310 nan 0.000 0.496 127 P HA 0.118 nan 4.420 nan 0.000 0.235 127 P C -0.087 177.358 177.300 0.242 0.000 1.765 127 P CA -0.224 62.990 63.100 0.191 0.000 1.034 127 P CB -1.038 30.805 31.700 0.239 0.000 1.984 128 T N -1.652 112.958 114.554 0.093 0.000 2.767 128 T HA 0.266 4.616 4.350 0.000 0.000 0.288 128 T C 1.180 175.975 174.700 0.158 0.000 0.963 128 T CA -0.782 61.325 62.100 0.012 0.000 1.019 128 T CB 0.878 69.704 68.868 -0.070 0.000 0.923 128 T HN 0.038 nan 8.240 nan 0.000 0.468 129 N N 1.217 119.983 118.700 0.111 0.000 2.354 129 N HA 0.007 4.747 4.740 0.000 0.000 0.179 129 N C 0.123 175.583 175.510 -0.083 0.000 1.021 129 N CA 0.663 53.761 53.050 0.079 0.000 0.887 129 N CB 0.110 38.647 38.487 0.084 0.000 0.974 129 N HN 0.405 nan 8.380 nan 0.000 0.437 130 K N 1.261 121.502 120.400 -0.264 0.000 2.207 130 K HA 0.400 4.720 4.320 0.000 0.000 0.255 130 K C -2.448 173.680 176.600 -0.787 0.000 0.941 130 K CA -2.397 53.676 56.287 -0.357 0.000 0.825 130 K CB 1.688 34.095 32.500 -0.155 0.000 1.119 130 K HN -0.099 nan 8.250 nan 0.000 0.430 131 P HA 0.048 nan 4.420 nan 0.000 0.275 131 P C -0.372 176.829 177.300 -0.165 0.000 1.228 131 P CA -0.383 62.529 63.100 -0.313 0.000 0.786 131 P CB 1.118 32.817 31.700 -0.003 0.000 0.927 132 S N 1.837 117.488 115.700 -0.082 0.000 2.589 132 S HA 0.099 4.569 4.470 0.000 0.000 0.265 132 S C 0.302 174.861 174.600 -0.068 0.000 1.342 132 S CA -0.613 57.532 58.200 -0.091 0.000 1.005 132 S CB -0.047 63.099 63.200 -0.090 0.000 0.909 132 S HN 0.234 nan 8.310 nan 0.000 0.555 133 V N 5.526 125.382 119.914 -0.097 0.000 2.681 133 V HA 0.093 4.213 4.120 0.000 0.000 0.306 133 V C -1.724 174.339 176.094 -0.052 0.000 1.077 133 V CA -0.847 61.411 62.300 -0.069 0.000 1.224 133 V CB -0.561 31.178 31.823 -0.139 0.000 0.879 133 V HN 0.804 nan 8.190 nan 0.000 0.494 134 P HA 0.037 nan 4.420 nan 0.000 0.261 134 P C -0.381 176.945 177.300 0.044 0.000 1.165 134 P CA 0.602 63.708 63.100 0.010 0.000 0.759 134 P CB 0.419 32.060 31.700 -0.097 0.000 0.772 135 I N 2.762 123.382 120.570 0.084 0.000 2.465 135 I HA 0.360 4.530 4.170 0.000 0.000 0.291 135 I C -1.454 174.777 176.117 0.190 0.000 1.014 135 I CA -1.414 59.955 61.300 0.115 0.000 1.093 135 I CB 1.517 39.531 38.000 0.024 0.000 1.267 135 I HN -0.078 nan 8.210 nan 0.000 0.431 136 L N 7.309 128.693 121.223 0.267 0.000 2.272 136 L HA 0.619 4.959 4.340 0.000 0.000 0.289 136 L C 0.346 177.372 176.870 0.260 0.000 1.032 136 L CA -0.437 54.606 54.840 0.340 0.000 0.810 136 L CB 1.021 43.363 42.059 0.471 0.000 1.205 136 L HN 0.734 nan 8.230 nan 0.000 0.422 137 A N 5.976 128.942 122.820 0.242 0.000 2.290 137 A HA 0.779 5.099 4.320 0.000 0.000 0.310 137 A C -0.219 177.509 177.584 0.239 0.000 1.202 137 A CA -0.299 51.846 52.037 0.179 0.000 0.837 137 A CB 0.175 19.249 19.000 0.123 0.000 1.139 137 A HN 0.627 nan 8.150 nan 0.000 0.509 138 I N 4.980 125.646 120.570 0.161 0.000 2.521 138 I HA 0.261 4.431 4.170 0.000 0.000 0.277 138 I C -2.517 173.654 176.117 0.089 0.000 1.054 138 I CA -1.879 59.505 61.300 0.140 0.000 1.117 138 I CB 2.009 40.043 38.000 0.057 0.000 1.217 138 I HN 0.449 nan 8.210 nan 0.000 0.469 139 P HA 0.170 nan 4.420 nan 0.000 0.275 139 P C 0.410 177.751 177.300 0.069 0.000 1.228 139 P CA 0.010 63.163 63.100 0.089 0.000 0.786 139 P CB 1.213 32.985 31.700 0.120 0.000 0.927 140 T N -3.101 111.487 114.554 0.057 0.000 3.170 140 T HA 0.224 4.574 4.350 0.000 0.000 0.288 140 T C 0.344 175.073 174.700 0.048 0.000 0.992 140 T CA -0.185 61.940 62.100 0.042 0.000 0.909 140 T CB -0.698 68.182 68.868 0.020 0.000 1.133 140 T HN 0.564 nan 8.240 nan 0.000 0.530 141 T N -1.137 113.457 114.554 0.067 0.000 2.906 141 T HA 0.753 5.103 4.350 0.000 0.000 0.295 141 T C -0.072 174.683 174.700 0.091 0.000 1.075 141 T CA -0.561 61.581 62.100 0.070 0.000 1.005 141 T CB 1.806 70.716 68.868 0.070 0.000 1.136 141 T HN 0.226 nan 8.240 nan 0.000 0.498 142 A N 0.900 123.769 122.820 0.082 0.000 3.202 142 A HA 0.715 5.035 4.320 0.000 0.000 0.258 142 A C 0.994 178.639 177.584 0.102 0.000 1.572 142 A CA 0.167 52.261 52.037 0.095 0.000 1.241 142 A CB -1.293 17.749 19.000 0.070 0.000 1.127 142 A HN 1.314 nan 8.150 nan 0.000 0.648 143 G N -0.872 108.010 108.800 0.136 0.000 3.038 143 G HA2 0.175 4.135 3.960 0.000 0.000 0.168 143 G HA3 0.175 4.135 3.960 0.000 0.000 0.168 143 G C 1.081 176.140 174.900 0.266 0.000 1.559 143 G CA 0.788 45.977 45.100 0.148 0.000 0.990 143 G HN 0.186 nan 8.290 nan 0.000 0.765 144 T N 1.887 116.610 114.554 0.282 0.000 2.668 144 T HA -0.118 4.232 4.350 0.000 0.000 0.265 144 T C 1.970 176.900 174.700 0.383 0.000 1.041 144 T CA 3.363 65.683 62.100 0.366 0.000 1.160 144 T CB -0.701 68.293 68.868 0.210 0.000 0.857 144 T HN 1.976 nan 8.240 nan 0.000 0.455 145 A N -0.049 122.941 122.820 0.283 0.000 2.860 145 A HA -0.118 4.202 4.320 0.000 0.000 0.267 145 A C 1.711 179.365 177.584 0.117 0.000 1.421 145 A CA 1.422 53.585 52.037 0.210 0.000 0.831 145 A CB -2.082 17.066 19.000 0.246 0.000 1.041 145 A HN 1.075 nan 8.150 nan 0.000 0.623 146 A N 0.263 123.162 122.820 0.132 0.000 2.070 146 A HA -0.038 4.282 4.320 0.000 0.000 0.220 146 A C 1.853 179.470 177.584 0.055 0.000 1.159 146 A CA 1.735 53.823 52.037 0.086 0.000 0.656 146 A CB -0.403 18.651 19.000 0.090 0.000 0.800 146 A HN 1.163 nan 8.150 nan 0.000 0.453 147 E N -0.309 119.940 120.200 0.082 0.000 2.265 147 E HA -0.100 4.250 4.350 0.000 0.000 0.196 147 E C 1.424 178.059 176.600 0.058 0.000 0.996 147 E CA 1.583 58.040 56.400 0.095 0.000 0.832 147 E CB -0.410 29.385 29.700 0.159 0.000 0.756 147 E HN 0.431 nan 8.360 nan 0.000 0.491 148 V N 1.485 121.378 119.914 -0.035 0.000 3.502 148 V HA 0.064 4.184 4.120 0.000 0.000 0.288 148 V C 0.410 176.385 176.094 -0.198 0.000 1.461 148 V CA 0.797 63.008 62.300 -0.148 0.000 1.029 148 V CB 0.581 32.138 31.823 -0.442 0.000 0.843 148 V HN 0.407 nan 8.190 nan 0.000 0.438 149 T N -0.880 113.571 114.554 -0.172 0.000 2.907 149 T HA 0.433 4.783 4.350 0.000 0.000 0.284 149 T C 0.854 175.494 174.700 -0.100 0.000 1.004 149 T CA -0.128 61.834 62.100 -0.230 0.000 1.063 149 T CB 1.393 70.080 68.868 -0.302 0.000 0.992 149 T HN 0.396 nan 8.240 nan 0.000 0.483 150 I N 0.033 120.541 120.570 -0.104 0.000 3.686 150 I HA 0.227 4.397 4.170 0.000 0.000 0.308 150 I C 0.277 176.407 176.117 0.022 0.000 1.254 150 I CA -0.740 60.544 61.300 -0.026 0.000 1.175 150 I CB -0.959 37.015 38.000 -0.044 0.000 1.009 150 I HN 0.558 nan 8.210 nan 0.000 0.459 151 N N 1.506 120.221 118.700 0.026 0.000 2.328 151 N HA 0.490 5.230 4.740 0.000 0.000 0.299 151 N C -1.375 174.235 175.510 0.166 0.000 1.179 151 N CA -0.653 52.427 53.050 0.050 0.000 0.793 151 N CB 1.959 40.449 38.487 0.005 0.000 1.366 151 N HN 0.226 nan 8.380 nan 0.000 0.493 152 Y N -2.344 117.934 120.300 -0.037 0.000 2.482 152 Y HA 0.550 5.100 4.550 0.000 0.000 0.334 152 Y C -1.133 174.678 175.900 -0.148 0.000 1.091 152 Y CA -1.428 56.630 58.100 -0.070 0.000 1.027 152 Y CB 0.791 39.212 38.460 -0.066 0.000 1.306 152 Y HN 0.431 nan 8.280 nan 0.000 0.446 153 V N 3.244 123.097 119.914 -0.102 0.000 2.417 153 V HA 0.775 4.895 4.120 0.000 0.000 0.291 153 V C -0.980 174.901 176.094 -0.356 0.000 1.024 153 V CA -0.623 61.474 62.300 -0.339 0.000 0.861 153 V CB 1.192 32.787 31.823 -0.381 0.000 0.985 153 V HN 0.753 nan 8.190 nan 0.000 0.436 154 I N 3.655 123.795 120.570 -0.718 0.000 2.648 154 I HA 0.556 4.726 4.170 0.000 0.000 0.304 154 I C 0.464 176.276 176.117 -0.509 0.000 1.009 154 I CA -0.263 60.703 61.300 -0.558 0.000 1.114 154 I CB 2.126 39.871 38.000 -0.425 0.000 1.293 154 I HN 0.709 nan 8.210 nan 0.000 0.449 155 T N 2.310 116.798 114.554 -0.109 0.000 2.795 155 T HA 0.218 4.568 4.350 0.000 0.000 0.282 155 T C -0.296 174.534 174.700 0.218 0.000 0.980 155 T CA -0.366 61.769 62.100 0.058 0.000 1.012 155 T CB 1.124 70.017 68.868 0.041 0.000 0.936 155 T HN 0.477 nan 8.240 nan 0.000 0.457 156 D N 2.676 123.254 120.400 0.297 0.000 2.467 156 D HA 0.172 4.812 4.640 0.000 0.000 0.220 156 D C 1.153 177.512 176.300 0.098 0.000 1.103 156 D CA -0.514 53.617 54.000 0.219 0.000 0.886 156 D CB 0.626 41.533 40.800 0.179 0.000 1.025 156 D HN 0.274 nan 8.370 nan 0.000 0.514 157 E N 2.605 122.846 120.200 0.068 0.000 2.033 157 E HA -0.241 4.109 4.350 0.000 0.000 0.199 157 E C 1.297 177.896 176.600 -0.001 0.000 1.011 157 E CA 1.283 57.697 56.400 0.023 0.000 0.815 157 E CB 0.033 29.745 29.700 0.019 0.000 0.755 157 E HN 0.582 nan 8.360 nan 0.000 0.451 158 E N 0.776 120.979 120.200 0.005 0.000 2.086 158 E HA -0.189 4.161 4.350 0.000 0.000 0.205 158 E C 1.361 177.948 176.600 -0.023 0.000 1.027 158 E CA 1.603 57.996 56.400 -0.011 0.000 0.830 158 E CB -0.134 29.562 29.700 -0.008 0.000 0.751 158 E HN 0.120 nan 8.360 nan 0.000 0.456 159 K N 0.834 121.227 120.400 -0.011 0.000 2.596 159 K HA 0.104 4.424 4.320 0.000 0.000 0.211 159 K C -0.667 175.925 176.600 -0.014 0.000 1.046 159 K CA -0.121 56.157 56.287 -0.014 0.000 1.202 159 K CB -0.056 32.439 32.500 -0.009 0.000 0.925 159 K HN 0.146 nan 8.250 nan 0.000 0.486 160 R N 1.631 122.098 120.500 -0.054 0.000 1.568 160 R HA -0.261 4.079 4.340 0.000 0.000 0.169 160 R C -0.992 175.317 176.300 0.015 0.000 0.451 160 R CA 0.781 56.829 56.100 -0.087 0.000 0.345 160 R CB -1.473 28.654 30.300 -0.290 0.000 1.666 160 R HN 0.315 nan 8.270 nan 0.000 0.572 161 R N 0.129 120.686 120.500 0.095 0.000 2.564 161 R HA 0.398 4.738 4.340 0.000 0.000 0.284 161 R C -1.373 175.045 176.300 0.196 0.000 1.031 161 R CA -1.433 54.766 56.100 0.165 0.000 0.904 161 R CB 1.239 31.635 30.300 0.161 0.000 1.199 161 R HN 0.098 nan 8.270 nan 0.000 0.443 162 K N 2.999 123.490 120.400 0.151 0.000 2.339 162 K HA 0.238 4.558 4.320 0.000 0.000 0.286 162 K C -1.035 175.606 176.600 0.068 0.000 1.050 162 K CA -0.261 56.040 56.287 0.024 0.000 0.956 162 K CB 0.404 32.858 32.500 -0.076 0.000 0.990 162 K HN 0.515 nan 8.250 nan 0.000 0.475 163 F N 1.772 121.681 119.950 -0.068 0.000 2.508 163 F HA 0.640 5.167 4.527 0.000 0.000 0.325 163 F C -0.861 174.871 175.800 -0.113 0.000 1.090 163 F CA -1.368 56.597 58.000 -0.058 0.000 0.945 163 F CB 0.832 39.819 39.000 -0.021 0.000 1.156 163 F HN 0.031 nan 8.300 nan 0.000 0.463 164 V N 2.599 122.490 119.914 -0.038 0.000 2.472 164 V HA 0.383 4.503 4.120 0.000 0.000 0.290 164 V C -0.434 175.589 176.094 -0.119 0.000 1.037 164 V CA -0.591 61.620 62.300 -0.147 0.000 0.908 164 V CB 1.357 33.172 31.823 -0.015 0.000 0.985 164 V HN 1.073 nan 8.190 nan 0.000 0.454 165 C N 4.719 123.806 119.300 -0.355 0.000 2.351 165 C HA 0.737 5.197 4.460 0.000 0.000 0.326 165 C C 0.003 174.773 174.990 -0.367 0.000 1.272 165 C CA -0.692 58.051 59.018 -0.458 0.000 1.650 165 C CB 1.038 28.082 27.740 -1.161 0.000 2.257 165 C HN 0.638 nan 8.230 nan 0.000 0.505 166 V N 3.338 123.148 119.914 -0.173 0.000 2.487 166 V HA 0.699 4.819 4.120 0.000 0.000 0.298 166 V C -0.898 175.168 176.094 -0.046 0.000 1.028 166 V CA -0.060 62.190 62.300 -0.083 0.000 0.860 166 V CB 1.815 33.616 31.823 -0.036 0.000 0.991 166 V HN 0.919 nan 8.190 nan 0.000 0.427 167 D N 5.892 126.288 120.400 -0.008 0.000 2.400 167 D HA 0.281 4.921 4.640 0.000 0.000 0.197 167 D C -2.252 174.043 176.300 -0.008 0.000 1.295 167 D CA -1.023 52.977 54.000 -0.000 0.000 0.878 167 D CB 2.763 43.602 40.800 0.066 0.000 1.659 167 D HN 0.174 nan 8.370 nan 0.000 0.546 168 P HA -0.152 nan 4.420 nan 0.000 0.220 168 P C 0.898 178.156 177.300 -0.071 0.000 1.144 168 P CA 1.234 64.266 63.100 -0.113 0.000 0.800 168 P CB 0.024 31.611 31.700 -0.188 0.000 0.772 169 H N -0.905 118.166 119.070 0.001 0.000 2.491 169 H HA -0.083 4.473 4.556 0.000 0.000 0.290 169 H C 1.663 176.984 175.328 -0.011 0.000 1.050 169 H CA 0.532 56.576 56.048 -0.008 0.000 1.309 169 H CB -0.203 29.545 29.762 -0.024 0.000 1.392 169 H HN 0.103 nan 8.280 nan 0.000 0.554 170 D N 0.962 121.432 120.400 0.116 0.000 2.133 170 D HA -0.146 4.494 4.640 0.000 0.000 0.195 170 D C 0.804 177.118 176.300 0.023 0.000 0.997 170 D CA 0.655 54.685 54.000 0.051 0.000 0.840 170 D CB -0.528 40.328 40.800 0.094 0.000 0.947 170 D HN 0.222 nan 8.370 nan 0.000 0.452 171 I N 2.594 123.183 120.570 0.031 0.000 2.978 171 I HA -0.066 4.104 4.170 0.000 0.000 0.293 171 I C -2.100 174.034 176.117 0.029 0.000 1.218 171 I CA -1.545 59.766 61.300 0.017 0.000 1.393 171 I CB -0.044 37.960 38.000 0.007 0.000 1.394 171 I HN -0.194 nan 8.210 nan 0.000 0.541 172 P HA -0.055 nan 4.420 nan 0.000 0.266 172 P C 0.130 177.464 177.300 0.057 0.000 1.186 172 P CA 0.100 63.232 63.100 0.053 0.000 0.767 172 P CB 0.509 32.247 31.700 0.062 0.000 0.820 173 Q N 1.171 121.022 119.800 0.085 0.000 2.172 173 Q HA 0.022 4.362 4.340 0.000 0.000 0.200 173 Q C -0.024 176.000 176.000 0.041 0.000 0.964 173 Q CA 1.294 57.146 55.803 0.082 0.000 0.855 173 Q CB 0.167 28.989 28.738 0.141 0.000 0.918 173 Q HN 0.306 nan 8.270 nan 0.000 0.444 174 V N -0.435 119.500 119.914 0.035 0.000 2.752 174 V HA 0.727 4.847 4.120 0.000 0.000 0.302 174 V C -1.220 174.773 176.094 -0.169 0.000 1.133 174 V CA -0.851 61.390 62.300 -0.099 0.000 0.919 174 V CB 1.499 33.273 31.823 -0.080 0.000 1.026 174 V HN 0.045 nan 8.190 nan 0.000 0.429 175 A N 4.317 126.956 122.820 -0.303 0.000 2.318 175 A HA 0.933 5.253 4.320 0.000 0.000 0.324 175 A C -1.078 176.221 177.584 -0.476 0.000 1.170 175 A CA -0.335 51.572 52.037 -0.217 0.000 0.810 175 A CB 0.587 19.544 19.000 -0.071 0.000 1.198 175 A HN 0.693 nan 8.150 nan 0.000 0.484 176 F N 2.452 122.380 119.950 -0.036 0.000 2.332 176 F HA 0.474 5.001 4.527 0.000 0.000 0.368 176 F C -0.250 175.492 175.800 -0.098 0.000 1.110 176 F CA -0.339 57.628 58.000 -0.055 0.000 1.087 176 F CB 1.340 40.327 39.000 -0.023 0.000 1.235 176 F HN 0.294 nan 8.300 nan 0.000 0.470 177 I N 4.171 124.681 120.570 -0.100 0.000 2.388 177 I HA 0.225 4.395 4.170 0.000 0.000 0.281 177 I C -0.859 175.270 176.117 0.020 0.000 1.046 177 I CA -0.383 60.871 61.300 -0.076 0.000 1.187 177 I CB 0.431 38.276 38.000 -0.258 0.000 1.351 177 I HN 0.406 nan 8.210 nan 0.000 0.472 178 D N 4.826 125.268 120.400 0.070 0.000 2.649 178 D HA 0.421 5.061 4.640 0.000 0.000 0.249 178 D C 0.679 177.018 176.300 0.064 0.000 1.112 178 D CA -0.869 53.178 54.000 0.077 0.000 0.850 178 D CB 2.027 42.873 40.800 0.076 0.000 1.399 178 D HN 0.316 nan 8.370 nan 0.000 0.503 179 A N 2.715 125.576 122.820 0.067 0.000 2.024 179 A HA -0.215 4.105 4.320 0.000 0.000 0.220 179 A C 1.492 179.099 177.584 0.038 0.000 1.164 179 A CA 1.403 53.473 52.037 0.055 0.000 0.643 179 A CB -0.553 18.480 19.000 0.055 0.000 0.806 179 A HN 0.627 nan 8.150 nan 0.000 0.451 180 D N -0.216 120.203 120.400 0.031 0.000 2.170 180 D HA -0.195 4.445 4.640 0.000 0.000 0.193 180 D C 1.714 178.019 176.300 0.009 0.000 1.004 180 D CA 1.488 55.498 54.000 0.016 0.000 0.860 180 D CB -0.233 40.572 40.800 0.008 0.000 0.931 180 D HN 0.349 nan 8.370 nan 0.000 0.448 181 M N -0.857 118.751 119.600 0.012 0.000 2.562 181 M HA 0.077 4.557 4.480 0.000 0.000 0.257 181 M C 1.548 177.855 176.300 0.013 0.000 1.099 181 M CA 0.677 55.979 55.300 0.004 0.000 1.099 181 M CB -0.347 32.257 32.600 0.006 0.000 1.427 181 M HN 0.115 nan 8.290 nan 0.000 0.489 182 M N -1.659 117.955 119.600 0.024 0.000 2.313 182 M HA 0.117 4.597 4.480 0.000 0.000 0.273 182 M C 0.476 176.789 176.300 0.023 0.000 1.049 182 M CA -0.033 55.284 55.300 0.029 0.000 1.004 182 M CB 0.138 32.765 32.600 0.044 0.000 1.461 182 M HN -0.066 nan 8.290 nan 0.000 0.514 183 D N 1.608 122.018 120.400 0.017 0.000 2.178 183 D HA -0.054 4.586 4.640 0.000 0.000 0.202 183 D C 2.163 178.468 176.300 0.009 0.000 0.974 183 D CA 1.447 55.455 54.000 0.013 0.000 0.841 183 D CB -0.249 40.557 40.800 0.010 0.000 0.953 183 D HN 0.465 nan 8.370 nan 0.000 0.478 184 G N 0.749 109.552 108.800 0.006 0.000 2.517 184 G HA2 -0.254 3.706 3.960 0.000 0.000 0.222 184 G HA3 -0.254 3.706 3.960 0.000 0.000 0.222 184 G C 0.862 175.765 174.900 0.006 0.000 1.109 184 G CA 0.189 45.291 45.100 0.003 0.000 0.746 184 G HN 0.243 nan 8.290 nan 0.000 0.576 185 M N 1.991 121.597 119.600 0.010 0.000 2.408 185 M HA 0.083 4.563 4.480 0.000 0.000 0.363 185 M C -1.955 174.350 176.300 0.009 0.000 1.636 185 M CA -1.033 54.274 55.300 0.012 0.000 1.029 185 M CB 0.464 33.075 32.600 0.018 0.000 2.068 185 M HN -0.074 nan 8.290 nan 0.000 0.466 186 P HA 0.002 nan 4.420 nan 0.000 0.269 186 P C -2.067 175.235 177.300 0.004 0.000 1.211 186 P CA -0.853 62.249 63.100 0.004 0.000 0.781 186 P CB -0.147 31.555 31.700 0.003 0.000 0.877 187 P HA -0.252 nan 4.420 nan 0.000 0.215 187 P C 1.285 178.584 177.300 -0.003 0.000 1.157 187 P CA 2.225 65.325 63.100 -0.001 0.000 0.874 187 P CB -0.453 31.246 31.700 -0.003 0.000 0.790 188 A N -0.703 122.115 122.820 -0.003 0.000 1.908 188 A HA -0.201 4.119 4.320 0.000 0.000 0.218 188 A C 2.146 179.729 177.584 -0.002 0.000 1.181 188 A CA 1.717 53.751 52.037 -0.006 0.000 0.627 188 A CB -1.676 17.321 19.000 -0.005 0.000 0.818 188 A HN 0.191 nan 8.150 nan 0.000 0.445 189 L N -0.652 120.573 121.223 0.004 0.000 2.217 189 L HA -0.022 4.318 4.340 0.000 0.000 0.211 189 L C 2.087 178.965 176.870 0.012 0.000 1.107 189 L CA 1.949 56.796 54.840 0.011 0.000 0.783 189 L CB -0.452 41.616 42.059 0.015 0.000 0.919 189 L HN 0.326 nan 8.230 nan 0.000 0.442 190 K N -0.793 119.612 120.400 0.009 0.000 2.062 190 K HA -0.022 4.298 4.320 0.000 0.000 0.205 190 K C 2.088 178.689 176.600 0.002 0.000 1.051 190 K CA 1.181 57.474 56.287 0.011 0.000 0.941 190 K CB -0.257 32.248 32.500 0.009 0.000 0.719 190 K HN 0.437 nan 8.250 nan 0.000 0.440 191 A N 1.238 124.054 122.820 -0.007 0.000 1.930 191 A HA -0.078 4.242 4.320 0.000 0.000 0.217 191 A C 2.287 179.855 177.584 -0.028 0.000 1.175 191 A CA 1.759 53.784 52.037 -0.019 0.000 0.627 191 A CB -0.577 18.410 19.000 -0.023 0.000 0.815 191 A HN 0.334 nan 8.150 nan 0.000 0.443 192 A N -0.132 122.675 122.820 -0.021 0.000 1.855 192 A HA -0.080 4.240 4.320 0.000 0.000 0.215 192 A C 2.490 180.060 177.584 -0.023 0.000 1.191 192 A CA 2.569 54.590 52.037 -0.028 0.000 0.613 192 A CB -1.471 17.523 19.000 -0.010 0.000 0.829 192 A HN 0.744 nan 8.150 nan 0.000 0.442 193 T N -2.398 112.160 114.554 0.006 0.000 2.788 193 T HA 0.011 4.361 4.350 0.000 0.000 0.268 193 T C 1.928 176.626 174.700 -0.003 0.000 1.044 193 T CA 1.658 63.772 62.100 0.023 0.000 1.139 193 T CB -1.056 67.844 68.868 0.054 0.000 0.867 193 T HN 0.460 nan 8.240 nan 0.000 0.454 194 G N 1.298 110.093 108.800 -0.008 0.000 2.491 194 G HA2 -0.178 3.782 3.960 0.000 0.000 0.218 194 G HA3 -0.178 3.782 3.960 0.000 0.000 0.218 194 G C 1.640 176.510 174.900 -0.051 0.000 1.180 194 G CA 1.175 46.266 45.100 -0.014 0.000 0.774 194 G HN 0.511 nan 8.290 nan 0.000 0.562 195 V N 1.232 121.101 119.914 -0.075 0.000 2.667 195 V HA -0.094 4.026 4.120 0.000 0.000 0.252 195 V C 2.385 178.375 176.094 -0.174 0.000 1.065 195 V CA 1.895 64.126 62.300 -0.115 0.000 1.083 195 V CB -0.187 31.566 31.823 -0.117 0.000 0.692 195 V HN 0.443 nan 8.190 nan 0.000 0.468 196 D N 1.118 121.408 120.400 -0.183 0.000 2.123 196 D HA -0.170 4.470 4.640 0.000 0.000 0.196 196 D C 2.102 178.052 176.300 -0.584 0.000 0.992 196 D CA 1.744 55.556 54.000 -0.314 0.000 0.833 196 D CB -0.039 40.684 40.800 -0.128 0.000 0.954 196 D HN 0.370 nan 8.370 nan 0.000 0.455 197 A N 0.353 122.986 122.820 -0.312 0.000 1.929 197 A HA -0.011 4.309 4.320 0.000 0.000 0.216 197 A C 2.381 179.907 177.584 -0.096 0.000 1.176 197 A CA 0.790 52.733 52.037 -0.157 0.000 0.628 197 A CB -0.792 18.238 19.000 0.051 0.000 0.816 197 A HN 0.403 nan 8.150 nan 0.000 0.444 198 L N -0.041 121.119 121.223 -0.106 0.000 2.046 198 L HA -0.169 4.171 4.340 0.000 0.000 0.208 198 L C 2.544 179.346 176.870 -0.115 0.000 1.077 198 L CA 2.394 57.180 54.840 -0.089 0.000 0.747 198 L CB -0.936 41.064 42.059 -0.099 0.000 0.896 198 L HN 0.438 nan 8.230 nan 0.000 0.432 199 T N -1.398 113.061 114.554 -0.159 0.000 2.624 199 T HA -0.298 4.052 4.350 0.000 0.000 0.268 199 T C 1.590 176.228 174.700 -0.103 0.000 1.041 199 T CA 1.989 64.007 62.100 -0.137 0.000 1.159 199 T CB -0.715 68.068 68.868 -0.141 0.000 0.863 199 T HN 0.564 nan 8.240 nan 0.000 0.434 200 H N 0.647 119.609 119.070 -0.181 0.000 2.353 200 H HA -0.015 4.541 4.556 0.000 0.000 0.298 200 H C 2.602 177.778 175.328 -0.255 0.000 1.103 200 H CA 0.885 56.671 56.048 -0.438 0.000 1.293 200 H CB -0.133 29.291 29.762 -0.563 0.000 1.372 200 H HN 0.414 nan 8.280 nan 0.000 0.501 201 A N 0.832 123.669 122.820 0.029 0.000 1.872 201 A HA -0.090 4.230 4.320 0.000 0.000 0.214 201 A C 2.384 179.899 177.584 -0.115 0.000 1.187 201 A CA 1.077 53.133 52.037 0.030 0.000 0.614 201 A CB -0.506 18.528 19.000 0.056 0.000 0.826 201 A HN 0.290 nan 8.150 nan 0.000 0.442 202 I N -0.336 120.179 120.570 -0.092 0.000 2.226 202 I HA -0.243 3.927 4.170 0.000 0.000 0.245 202 I C 2.532 178.615 176.117 -0.057 0.000 1.100 202 I CA 1.436 62.696 61.300 -0.066 0.000 1.374 202 I CB -0.448 37.483 38.000 -0.114 0.000 1.057 202 I HN 0.423 nan 8.210 nan 0.000 0.413 203 E N 0.889 121.028 120.200 -0.102 0.000 2.051 203 E HA -0.169 4.181 4.350 0.000 0.000 0.192 203 E C 2.326 178.849 176.600 -0.128 0.000 0.991 203 E CA 1.346 57.694 56.400 -0.086 0.000 0.799 203 E CB -0.388 29.254 29.700 -0.098 0.000 0.748 203 E HN 0.586 nan 8.360 nan 0.000 0.449 204 G N 0.642 109.259 108.800 -0.304 0.000 2.469 204 G HA2 -0.298 3.662 3.960 0.000 0.000 0.220 204 G HA3 -0.298 3.662 3.960 0.000 0.000 0.220 204 G C 1.389 176.001 174.900 -0.480 0.000 1.136 204 G CA 0.768 45.517 45.100 -0.585 0.000 0.759 204 G HN 0.232 nan 8.290 nan 0.000 0.562 205 Y N 1.616 121.615 120.300 -0.502 0.000 2.224 205 Y HA -0.025 4.525 4.550 0.000 0.000 0.289 205 Y C 2.350 178.252 175.900 0.004 0.000 1.146 205 Y CA 0.950 58.987 58.100 -0.105 0.000 1.182 205 Y CB 0.008 38.444 38.460 -0.040 0.000 0.983 205 Y HN 0.373 nan 8.280 nan 0.000 0.524 206 I N -2.511 118.076 120.570 0.029 0.000 3.974 206 I HA 0.239 4.409 4.170 0.000 0.000 0.334 206 I C 0.762 176.894 176.117 0.024 0.000 1.437 206 I CA 0.030 61.329 61.300 -0.002 0.000 1.113 206 I CB -0.394 37.664 38.000 0.097 0.000 1.063 206 I HN -0.042 nan 8.210 nan 0.000 0.400 207 T N 0.930 115.503 114.554 0.031 0.000 2.701 207 T HA 0.185 4.535 4.350 0.000 0.000 0.303 207 T C 1.395 176.131 174.700 0.061 0.000 1.030 207 T CA 0.091 62.219 62.100 0.047 0.000 1.010 207 T CB 0.899 69.804 68.868 0.061 0.000 1.007 207 T HN 0.380 nan 8.240 nan 0.000 0.532 208 R N 0.812 121.348 120.500 0.060 0.000 2.119 208 R HA 0.042 4.382 4.340 0.000 0.000 0.222 208 R C 2.428 178.779 176.300 0.086 0.000 1.088 208 R CA 1.031 57.167 56.100 0.059 0.000 0.984 208 R CB -0.655 29.670 30.300 0.041 0.000 0.884 208 R HN 0.758 nan 8.270 nan 0.000 0.447 209 G N 1.274 110.141 108.800 0.112 0.000 2.679 209 G HA2 0.037 3.997 3.960 0.000 0.000 0.212 209 G HA3 0.037 3.997 3.960 0.000 0.000 0.212 209 G C 0.560 175.624 174.900 0.274 0.000 1.137 209 G CA 0.283 45.475 45.100 0.154 0.000 0.787 209 G HN 0.347 nan 8.290 nan 0.000 0.534 210 A N 0.640 123.601 122.820 0.234 0.000 2.555 210 A HA 0.467 4.787 4.320 0.000 0.000 0.233 210 A C 0.310 178.114 177.584 0.365 0.000 1.060 210 A CA 0.518 52.712 52.037 0.262 0.000 0.759 210 A CB -0.039 19.044 19.000 0.137 0.000 0.995 210 A HN 0.831 nan 8.150 nan 0.000 0.506 211 W N -1.900 119.441 121.300 0.068 0.000 2.895 211 W HA 0.540 5.200 4.660 0.000 0.000 0.377 211 W C 0.508 177.062 176.519 0.058 0.000 1.191 211 W CA -0.347 57.026 57.345 0.045 0.000 1.179 211 W CB 0.633 30.110 29.460 0.029 0.000 1.469 211 W HN 1.004 nan 8.180 nan 0.000 0.577 212 A N 0.838 123.743 122.820 0.141 0.000 1.896 212 A HA -0.271 4.049 4.320 0.000 0.000 0.220 212 A C 1.895 179.222 177.584 -0.427 0.000 1.206 212 A CA 3.399 55.394 52.037 -0.070 0.000 0.647 212 A CB -0.909 18.165 19.000 0.124 0.000 0.828 212 A HN 0.683 nan 8.150 nan 0.000 0.455 213 L N -0.894 119.699 121.223 -1.050 0.000 2.056 213 L HA -0.080 4.260 4.340 0.000 0.000 0.207 213 L C 2.545 178.954 176.870 -0.767 0.000 1.078 213 L CA 2.753 57.045 54.840 -0.913 0.000 0.749 213 L CB -1.067 40.380 42.059 -1.020 0.000 0.901 213 L HN 0.406 nan 8.230 nan 0.000 0.433 214 T N -0.327 113.594 114.554 -1.054 0.000 2.622 214 T HA -0.192 4.158 4.350 0.000 0.000 0.266 214 T C 1.452 176.002 174.700 -0.249 0.000 1.047 214 T CA 1.745 63.497 62.100 -0.581 0.000 1.159 214 T CB -0.322 68.283 68.868 -0.438 0.000 0.863 214 T HN 0.407 nan 8.240 nan 0.000 0.422 215 D N 1.085 121.432 120.400 -0.089 0.000 2.172 215 D HA -0.094 4.546 4.640 0.000 0.000 0.196 215 D C 2.187 178.550 176.300 0.105 0.000 0.999 215 D CA 1.334 55.474 54.000 0.234 0.000 0.856 215 D CB -0.458 40.468 40.800 0.211 0.000 0.934 215 D HN 0.450 nan 8.370 nan 0.000 0.453 216 A N 0.217 122.991 122.820 -0.076 0.000 1.872 216 A HA -0.064 4.256 4.320 0.000 0.000 0.214 216 A C 2.391 179.896 177.584 -0.132 0.000 1.187 216 A CA 0.782 52.763 52.037 -0.093 0.000 0.614 216 A CB -0.721 18.208 19.000 -0.118 0.000 0.826 216 A HN 0.182 nan 8.150 nan 0.000 0.442 217 L N -1.384 119.718 121.223 -0.202 0.000 1.994 217 L HA -0.208 4.132 4.340 0.000 0.000 0.208 217 L C 2.566 179.336 176.870 -0.166 0.000 1.071 217 L CA 1.887 56.598 54.840 -0.215 0.000 0.745 217 L CB -0.886 40.985 42.059 -0.314 0.000 0.892 217 L HN 0.510 nan 8.230 nan 0.000 0.431 218 H N -1.026 117.990 119.070 -0.091 0.000 2.319 218 H HA -0.245 4.311 4.556 0.000 0.000 0.297 218 H C 2.176 177.353 175.328 -0.251 0.000 1.097 218 H CA 1.794 57.779 56.048 -0.105 0.000 1.285 218 H CB 0.030 29.780 29.762 -0.019 0.000 1.368 218 H HN 0.179 nan 8.280 nan 0.000 0.495 219 I N 0.812 121.213 120.570 -0.281 0.000 2.394 219 I HA -0.195 3.975 4.170 0.000 0.000 0.251 219 I C 2.156 178.158 176.117 -0.192 0.000 1.136 219 I CA 1.199 62.255 61.300 -0.406 0.000 1.425 219 I CB -0.064 37.651 38.000 -0.475 0.000 1.079 219 I HN -0.000 nan 8.210 nan 0.000 0.425 220 K N 1.172 121.494 120.400 -0.129 0.000 2.032 220 K HA -0.092 4.228 4.320 0.000 0.000 0.209 220 K C 2.085 178.650 176.600 -0.058 0.000 1.048 220 K CA 1.923 58.159 56.287 -0.084 0.000 0.927 220 K CB -0.805 31.650 32.500 -0.074 0.000 0.712 220 K HN 0.369 nan 8.250 nan 0.000 0.441 221 A N 0.614 123.414 122.820 -0.034 0.000 1.902 221 A HA -0.111 4.209 4.320 0.000 0.000 0.217 221 A C 2.276 179.856 177.584 -0.006 0.000 1.181 221 A CA 1.714 53.759 52.037 0.012 0.000 0.623 221 A CB -0.680 18.362 19.000 0.071 0.000 0.818 221 A HN 0.346 nan 8.150 nan 0.000 0.443 222 I N -0.713 119.830 120.570 -0.045 0.000 2.127 222 I HA -0.293 3.877 4.170 0.000 0.000 0.241 222 I C 2.595 178.677 176.117 -0.059 0.000 1.075 222 I CA 1.922 63.182 61.300 -0.067 0.000 1.334 222 I CB -0.549 37.377 38.000 -0.124 0.000 1.040 222 I HN 0.515 nan 8.210 nan 0.000 0.405 223 E N 1.392 121.550 120.200 -0.069 0.000 2.114 223 E HA -0.256 4.094 4.350 0.000 0.000 0.199 223 E C 2.262 178.842 176.600 -0.034 0.000 1.008 223 E CA 1.684 58.052 56.400 -0.053 0.000 0.810 223 E CB -0.056 29.610 29.700 -0.057 0.000 0.739 223 E HN 0.476 nan 8.360 nan 0.000 0.456 224 I N 0.578 121.133 120.570 -0.026 0.000 2.133 224 I HA -0.291 3.879 4.170 0.000 0.000 0.238 224 I C 2.502 178.617 176.117 -0.004 0.000 1.074 224 I CA 1.017 62.311 61.300 -0.010 0.000 1.342 224 I CB -0.309 37.693 38.000 0.003 0.000 1.053 224 I HN 0.162 nan 8.210 nan 0.000 0.404 225 I N 0.959 121.528 120.570 -0.002 0.000 2.163 225 I HA -0.321 3.849 4.170 0.000 0.000 0.243 225 I C 2.852 178.960 176.117 -0.016 0.000 1.085 225 I CA 1.486 62.785 61.300 -0.001 0.000 1.347 225 I CB -0.588 37.410 38.000 -0.004 0.000 1.044 225 I HN 0.225 nan 8.210 nan 0.000 0.408 226 A N 0.881 123.685 122.820 -0.027 0.000 1.883 226 A HA -0.143 4.177 4.320 0.000 0.000 0.217 226 A C 2.261 179.831 177.584 -0.023 0.000 1.186 226 A CA 1.964 53.981 52.037 -0.032 0.000 0.624 226 A CB -1.387 17.589 19.000 -0.040 0.000 0.822 226 A HN 0.482 nan 8.150 nan 0.000 0.444 227 G N -2.239 106.550 108.800 -0.019 0.000 3.124 227 G HA2 0.371 4.331 3.960 0.000 0.000 0.212 227 G HA3 0.371 4.331 3.960 0.000 0.000 0.212 227 G C 0.731 175.626 174.900 -0.009 0.000 1.181 227 G CA 1.046 46.137 45.100 -0.014 0.000 0.803 227 G HN 0.929 nan 8.290 nan 0.000 0.529 228 A N -0.738 122.078 122.820 -0.007 0.000 1.999 228 A HA 0.341 4.661 4.320 0.000 0.000 0.190 228 A C 1.747 179.331 177.584 0.000 0.000 1.737 228 A CA -0.018 52.019 52.037 -0.001 0.000 1.257 228 A CB -0.236 18.768 19.000 0.006 0.000 1.401 228 A HN 0.183 nan 8.150 nan 0.000 0.430 229 L N 0.290 121.511 121.223 -0.003 0.000 2.081 229 L HA -0.226 4.114 4.340 0.000 0.000 0.212 229 L C 2.642 179.508 176.870 -0.006 0.000 1.080 229 L CA 1.696 56.533 54.840 -0.005 0.000 0.754 229 L CB -0.267 41.783 42.059 -0.014 0.000 0.893 229 L HN 0.447 nan 8.230 nan 0.000 0.433 230 R N -0.965 119.530 120.500 -0.009 0.000 2.066 230 R HA -0.120 4.220 4.340 0.000 0.000 0.232 230 R C 2.192 178.489 176.300 -0.005 0.000 1.131 230 R CA 1.330 57.424 56.100 -0.009 0.000 0.955 230 R CB -0.655 29.639 30.300 -0.010 0.000 0.851 230 R HN 0.446 nan 8.270 nan 0.000 0.432 231 G N -0.406 108.393 108.800 -0.003 0.000 2.448 231 G HA2 -0.235 3.725 3.960 0.000 0.000 0.218 231 G HA3 -0.235 3.725 3.960 0.000 0.000 0.218 231 G C 1.381 176.282 174.900 0.003 0.000 1.135 231 G CA 0.680 45.780 45.100 -0.000 0.000 0.784 231 G HN 0.305 nan 8.290 nan 0.000 0.543 232 S N -0.230 115.473 115.700 0.005 0.000 2.345 232 S HA -0.093 4.377 4.470 0.000 0.000 0.220 232 S C 2.497 177.100 174.600 0.005 0.000 1.031 232 S CA 1.393 59.598 58.200 0.008 0.000 0.996 232 S CB -0.343 62.865 63.200 0.013 0.000 0.882 232 S HN 0.088 nan 8.310 nan 0.000 0.445 233 V N 2.271 122.186 119.914 0.001 0.000 2.392 233 V HA -0.173 3.947 4.120 0.000 0.000 0.249 233 V C 2.768 178.861 176.094 -0.001 0.000 1.059 233 V CA 1.846 64.146 62.300 -0.001 0.000 1.051 233 V CB -1.230 30.590 31.823 -0.006 0.000 0.658 233 V HN 0.629 nan 8.190 nan 0.000 0.455 234 A N -1.234 121.585 122.820 -0.001 0.000 2.119 234 A HA 0.281 4.601 4.320 0.000 0.000 0.217 234 A C 2.081 179.666 177.584 0.001 0.000 1.153 234 A CA 1.590 53.626 52.037 -0.001 0.000 0.692 234 A CB -0.341 18.658 19.000 -0.002 0.000 0.799 234 A HN 1.115 nan 8.150 nan 0.000 0.458 235 G N -0.411 108.391 108.800 0.003 0.000 2.253 235 G HA2 -0.220 3.740 3.960 0.000 0.000 0.209 235 G HA3 -0.220 3.740 3.960 0.000 0.000 0.209 235 G C 0.064 174.967 174.900 0.006 0.000 0.997 235 G CA 0.288 45.391 45.100 0.004 0.000 0.640 235 G HN 0.808 nan 8.290 nan 0.000 0.496 236 D N 1.313 121.716 120.400 0.005 0.000 2.520 236 D HA 0.187 4.827 4.640 0.000 0.000 0.243 236 D C 1.526 177.832 176.300 0.009 0.000 1.160 236 D CA 0.598 54.602 54.000 0.006 0.000 0.877 236 D CB 0.542 41.345 40.800 0.005 0.000 1.150 236 D HN 0.379 nan 8.370 nan 0.000 0.494 237 K N 2.827 123.233 120.400 0.010 0.000 2.031 237 K HA -0.122 4.198 4.320 0.000 0.000 0.205 237 K C 1.192 177.802 176.600 0.017 0.000 1.049 237 K CA 1.182 57.477 56.287 0.014 0.000 0.939 237 K CB -0.050 32.458 32.500 0.013 0.000 0.717 237 K HN 0.490 nan 8.250 nan 0.000 0.438 238 D N 0.960 121.369 120.400 0.015 0.000 2.149 238 D HA -0.178 4.462 4.640 0.000 0.000 0.194 238 D C 1.703 178.014 176.300 0.018 0.000 1.001 238 D CA 1.505 55.515 54.000 0.016 0.000 0.849 238 D CB -0.140 40.667 40.800 0.011 0.000 0.939 238 D HN 0.234 nan 8.370 nan 0.000 0.449 239 A N 0.160 122.989 122.820 0.015 0.000 2.015 239 A HA 0.047 4.367 4.320 0.000 0.000 0.219 239 A C 2.337 179.936 177.584 0.023 0.000 1.163 239 A CA 1.786 53.832 52.037 0.016 0.000 0.646 239 A CB -0.915 18.091 19.000 0.010 0.000 0.806 239 A HN 0.304 nan 8.150 nan 0.000 0.448 240 G N -0.187 108.629 108.800 0.026 0.000 2.440 240 G HA2 -0.285 3.675 3.960 0.000 0.000 0.218 240 G HA3 -0.285 3.675 3.960 0.000 0.000 0.218 240 G C 1.457 176.385 174.900 0.046 0.000 1.154 240 G CA 1.188 46.309 45.100 0.034 0.000 0.767 240 G HN 0.675 nan 8.290 nan 0.000 0.552 241 E N 0.473 120.700 120.200 0.045 0.000 2.047 241 E HA -0.116 4.234 4.350 0.000 0.000 0.191 241 E C 2.333 178.968 176.600 0.059 0.000 0.987 241 E CA 1.236 57.669 56.400 0.057 0.000 0.799 241 E CB -0.146 29.583 29.700 0.048 0.000 0.752 241 E HN 0.609 nan 8.360 nan 0.000 0.449 242 E N -0.050 120.174 120.200 0.041 0.000 2.058 242 E HA -0.235 4.115 4.350 0.000 0.000 0.194 242 E C 2.167 178.798 176.600 0.052 0.000 0.997 242 E CA 1.259 57.680 56.400 0.035 0.000 0.801 242 E CB -0.150 29.562 29.700 0.019 0.000 0.746 242 E HN 0.330 nan 8.360 nan 0.000 0.450 243 M N 0.613 120.244 119.600 0.052 0.000 2.073 243 M HA -0.173 4.307 4.480 0.000 0.000 0.258 243 M C 2.523 178.882 176.300 0.099 0.000 1.070 243 M CA 1.639 56.977 55.300 0.063 0.000 1.103 243 M CB -1.375 31.256 32.600 0.052 0.000 1.321 243 M HN 0.150 nan 8.290 nan 0.000 0.405 244 A N 0.001 122.884 122.820 0.106 0.000 1.927 244 A HA -0.219 4.101 4.320 0.000 0.000 0.220 244 A C 2.232 179.940 177.584 0.206 0.000 1.185 244 A CA 1.865 53.987 52.037 0.143 0.000 0.639 244 A CB -1.018 18.057 19.000 0.125 0.000 0.820 244 A HN 0.441 nan 8.150 nan 0.000 0.451 245 L N -0.198 121.132 121.223 0.179 0.000 1.988 245 L HA 0.024 4.364 4.340 0.000 0.000 0.207 245 L C 2.513 179.512 176.870 0.215 0.000 1.071 245 L CA 2.478 57.436 54.840 0.197 0.000 0.744 245 L CB -1.354 40.749 42.059 0.073 0.000 0.893 245 L HN 0.307 nan 8.230 nan 0.000 0.433 246 G N -1.038 107.846 108.800 0.140 0.000 2.422 246 G HA2 -0.329 3.631 3.960 0.000 0.000 0.218 246 G HA3 -0.329 3.631 3.960 0.000 0.000 0.218 246 G C 1.329 176.325 174.900 0.160 0.000 1.146 246 G CA 0.921 46.091 45.100 0.117 0.000 0.769 246 G HN 0.654 nan 8.290 nan 0.000 0.547 247 Q N -0.822 119.091 119.800 0.189 0.000 2.167 247 Q HA -0.080 4.260 4.340 0.000 0.000 0.202 247 Q C 2.184 178.347 176.000 0.271 0.000 0.970 247 Q CA 1.405 57.346 55.803 0.229 0.000 0.855 247 Q CB -0.749 28.119 28.738 0.216 0.000 0.911 247 Q HN 0.522 nan 8.270 nan 0.000 0.438 248 Y N 1.067 121.475 120.300 0.179 0.000 2.200 248 Y HA -0.153 4.397 4.550 0.000 0.000 0.290 248 Y C 1.960 177.946 175.900 0.142 0.000 1.137 248 Y CA 1.607 59.816 58.100 0.183 0.000 1.163 248 Y CB -0.034 38.590 38.460 0.273 0.000 0.988 248 Y HN 0.029 nan 8.280 nan 0.000 0.518 249 V N 0.525 120.586 119.914 0.246 0.000 2.295 249 V HA -0.347 3.773 4.120 0.000 0.000 0.246 249 V C 2.703 178.808 176.094 0.018 0.000 1.049 249 V CA 1.778 64.133 62.300 0.091 0.000 1.024 249 V CB -1.746 30.120 31.823 0.072 0.000 0.648 249 V HN 0.557 nan 8.190 nan 0.000 0.447 250 A N 0.726 123.627 122.820 0.134 0.000 1.958 250 A HA -0.217 4.103 4.320 0.000 0.000 0.221 250 A C 2.355 180.150 177.584 0.352 0.000 1.178 250 A CA 2.312 54.522 52.037 0.288 0.000 0.642 250 A CB -1.191 18.015 19.000 0.343 0.000 0.816 250 A HN 0.585 nan 8.150 nan 0.000 0.453 251 G N -1.394 107.465 108.800 0.098 0.000 2.464 251 G HA2 -0.042 3.918 3.960 0.000 0.000 0.217 251 G HA3 -0.042 3.918 3.960 0.000 0.000 0.217 251 G C 1.555 176.145 174.900 -0.517 0.000 1.138 251 G CA 0.806 45.716 45.100 -0.317 0.000 0.793 251 G HN 0.481 nan 8.290 nan 0.000 0.539 252 M N 0.911 120.279 119.600 -0.387 0.000 2.202 252 M HA 0.013 4.493 4.480 0.000 0.000 0.262 252 M C 2.594 178.705 176.300 -0.314 0.000 1.063 252 M CA 1.468 56.567 55.300 -0.335 0.000 1.097 252 M CB -0.255 32.196 32.600 -0.250 0.000 1.382 252 M HN 0.278 nan 8.290 nan 0.000 0.413 253 G N 0.636 109.219 108.800 -0.360 0.000 2.624 253 G HA2 -0.149 3.811 3.960 0.000 0.000 0.216 253 G HA3 -0.149 3.811 3.960 0.000 0.000 0.216 253 G C 1.117 176.020 174.900 0.005 0.000 1.274 253 G CA 0.500 45.341 45.100 -0.431 0.000 0.856 253 G HN 0.531 nan 8.290 nan 0.000 0.555 254 F N 1.760 121.918 119.950 0.348 0.000 2.184 254 F HA -0.116 4.411 4.527 0.000 0.000 0.301 254 F C 2.574 178.393 175.800 0.031 0.000 1.076 254 F CA 1.595 59.708 58.000 0.188 0.000 1.295 254 F CB -0.917 38.105 39.000 0.036 0.000 1.026 254 F HN 0.194 nan 8.300 nan 0.000 0.494 255 S N 0.661 115.913 115.700 -0.747 0.000 2.374 255 S HA -0.244 4.226 4.470 0.000 0.000 0.227 255 S C 1.582 176.075 174.600 -0.178 0.000 1.037 255 S CA 1.856 59.723 58.200 -0.555 0.000 1.024 255 S CB -0.677 62.151 63.200 -0.621 0.000 0.861 255 S HN 0.680 nan 8.310 nan 0.000 0.456 256 N N 0.005 118.648 118.700 -0.096 0.000 2.251 256 N HA 0.198 4.938 4.740 0.000 0.000 0.217 256 N C 0.188 175.764 175.510 0.110 0.000 1.124 256 N CA 0.207 53.262 53.050 0.008 0.000 0.843 256 N CB 1.450 39.957 38.487 0.032 0.000 1.024 256 N HN 0.294 nan 8.380 nan 0.000 0.501 257 V N -0.767 119.219 119.914 0.120 0.000 3.623 257 V HA 0.236 4.356 4.120 0.000 0.000 0.283 257 V C 0.338 176.530 176.094 0.163 0.000 1.643 257 V CA 0.567 62.982 62.300 0.192 0.000 1.121 257 V CB 0.337 32.332 31.823 0.286 0.000 0.933 257 V HN 0.382 nan 8.190 nan 0.000 0.420 258 G N 0.240 109.127 108.800 0.145 0.000 2.795 258 G HA2 -0.131 3.829 3.960 0.000 0.000 0.664 258 G HA3 -0.131 3.829 3.960 0.000 0.000 0.664 258 G C -0.594 174.384 174.900 0.131 0.000 1.381 258 G CA 0.066 45.244 45.100 0.130 0.000 0.853 258 G HN 0.404 nan 8.290 nan 0.000 0.545 259 L N -0.024 121.236 121.223 0.062 0.000 2.756 259 L HA 0.927 5.267 4.340 0.000 0.000 0.220 259 L C 1.522 178.389 176.870 -0.004 0.000 1.797 259 L CA 0.037 54.863 54.840 -0.024 0.000 2.814 259 L CB 0.473 42.419 42.059 -0.188 0.000 2.634 259 L HN 1.562 nan 8.230 nan 0.000 0.723 260 G N -1.294 107.501 108.800 -0.007 0.000 2.500 260 G HA2 0.205 4.165 3.960 0.000 0.000 0.299 260 G HA3 0.205 4.165 3.960 0.000 0.000 0.299 260 G C -0.528 174.387 174.900 0.026 0.000 1.242 260 G CA -0.493 44.619 45.100 0.019 0.000 0.859 260 G HN 0.260 nan 8.290 nan 0.000 0.481 261 L N 0.691 121.923 121.223 0.015 0.000 2.291 261 L HA 0.037 4.377 4.340 0.000 0.000 0.214 261 L C 2.828 179.666 176.870 -0.053 0.000 1.120 261 L CA 0.739 55.567 54.840 -0.020 0.000 0.799 261 L CB -0.257 41.778 42.059 -0.040 0.000 0.925 261 L HN 0.355 nan 8.230 nan 0.000 0.446 262 V N -0.319 119.576 119.914 -0.030 0.000 2.252 262 V HA -0.376 3.744 4.120 0.000 0.000 0.249 262 V C 2.263 178.298 176.094 -0.098 0.000 1.056 262 V CA 2.214 64.473 62.300 -0.068 0.000 1.022 262 V CB -0.852 30.943 31.823 -0.047 0.000 0.641 262 V HN 0.508 nan 8.190 nan 0.000 0.445 263 H N 0.342 119.314 119.070 -0.162 0.000 2.389 263 H HA -0.007 4.549 4.556 0.000 0.000 0.299 263 H C 2.305 177.429 175.328 -0.340 0.000 1.081 263 H CA 1.581 57.478 56.048 -0.252 0.000 1.345 263 H CB -0.774 28.884 29.762 -0.173 0.000 1.393 263 H HN 0.437 nan 8.280 nan 0.000 0.520 264 G N -0.339 108.429 108.800 -0.054 0.000 2.442 264 G HA2 -0.270 3.690 3.960 0.000 0.000 0.219 264 G HA3 -0.270 3.690 3.960 0.000 0.000 0.219 264 G C 1.580 176.478 174.900 -0.004 0.000 1.141 264 G CA 0.991 46.085 45.100 -0.010 0.000 0.763 264 G HN 0.338 nan 8.290 nan 0.000 0.554 265 M N 0.226 119.789 119.600 -0.062 0.000 2.476 265 M HA 0.261 4.741 4.480 0.000 0.000 0.262 265 M C 2.829 179.177 176.300 0.079 0.000 1.111 265 M CA 0.756 56.048 55.300 -0.014 0.000 1.127 265 M CB 0.276 32.681 32.600 -0.325 0.000 1.376 265 M HN 0.294 nan 8.290 nan 0.000 0.465 266 A N -0.395 122.382 122.820 -0.072 0.000 1.897 266 A HA -0.136 4.184 4.320 0.000 0.000 0.215 266 A C 1.614 179.245 177.584 0.079 0.000 1.181 266 A CA 1.365 53.355 52.037 -0.079 0.000 0.620 266 A CB -1.033 17.764 19.000 -0.340 0.000 0.821 266 A HN 0.502 nan 8.150 nan 0.000 0.443 267 H N 0.121 119.253 119.070 0.104 0.000 2.289 267 H HA -0.111 4.445 4.556 0.000 0.000 0.296 267 H C -0.518 174.894 175.328 0.140 0.000 1.091 267 H CA 1.659 57.791 56.048 0.140 0.000 1.274 267 H CB -0.992 28.854 29.762 0.140 0.000 1.364 267 H HN 0.386 nan 8.280 nan 0.000 0.490 268 P HA -0.143 nan 4.420 nan 0.000 0.218 268 P C 1.274 178.666 177.300 0.153 0.000 1.149 268 P CA 0.836 64.048 63.100 0.186 0.000 0.817 268 P CB 0.092 31.821 31.700 0.048 0.000 0.785 269 L N -0.534 120.773 121.223 0.141 0.000 2.093 269 L HA -0.016 4.324 4.340 0.000 0.000 0.208 269 L C 2.347 179.355 176.870 0.230 0.000 1.085 269 L CA 1.969 56.917 54.840 0.180 0.000 0.755 269 L CB -1.769 40.410 42.059 0.199 0.000 0.904 269 L HN -0.025 nan 8.230 nan 0.000 0.435 270 G N -1.038 107.891 108.800 0.214 0.000 2.639 270 G HA2 -0.320 3.640 3.960 0.000 0.000 0.216 270 G HA3 -0.320 3.640 3.960 0.000 0.000 0.216 270 G C 1.633 176.637 174.900 0.174 0.000 1.267 270 G CA 1.079 46.299 45.100 0.201 0.000 0.801 270 G HN 0.529 nan 8.290 nan 0.000 0.592 271 A N -0.444 122.481 122.820 0.175 0.000 2.032 271 A HA 0.028 4.348 4.320 0.000 0.000 0.221 271 A C 2.197 179.818 177.584 0.061 0.000 1.165 271 A CA 1.705 53.818 52.037 0.126 0.000 0.645 271 A CB -0.470 18.622 19.000 0.154 0.000 0.807 271 A HN 0.333 nan 8.150 nan 0.000 0.453 272 F N -2.900 116.956 119.950 -0.156 0.000 2.317 272 F HA 0.115 4.642 4.527 0.000 0.000 0.293 272 F C 0.963 176.476 175.800 -0.478 0.000 1.085 272 F CA 1.048 58.793 58.000 -0.425 0.000 1.390 272 F CB 0.209 38.761 39.000 -0.747 0.000 1.077 272 F HN 0.285 nan 8.300 nan 0.000 0.517 273 Y N -1.183 119.237 120.300 0.201 0.000 2.768 273 Y HA 0.256 4.807 4.550 0.000 0.000 0.249 273 Y C 0.458 176.411 175.900 0.088 0.000 1.146 273 Y CA -1.180 56.995 58.100 0.124 0.000 1.171 273 Y CB -0.970 37.563 38.460 0.121 0.000 1.249 273 Y HN -0.086 nan 8.280 nan 0.000 0.567 274 N N 0.631 119.445 118.700 0.191 0.000 2.666 274 N HA -0.169 4.571 4.740 0.000 0.000 0.248 274 N C -0.513 175.083 175.510 0.144 0.000 1.118 274 N CA 1.551 54.686 53.050 0.142 0.000 0.722 274 N CB -0.976 37.574 38.487 0.104 0.000 1.050 274 N HN 0.293 nan 8.380 nan 0.000 0.550 275 T N 1.921 116.585 114.554 0.182 0.000 2.793 275 T HA 0.170 4.520 4.350 0.000 0.000 0.289 275 T C -2.096 172.666 174.700 0.105 0.000 0.956 275 T CA -0.676 61.505 62.100 0.134 0.000 1.177 275 T CB 0.753 69.715 68.868 0.157 0.000 0.897 275 T HN 0.031 nan 8.240 nan 0.000 0.533 276 P HA -0.024 nan 4.420 nan 0.000 0.256 276 P C 0.774 178.116 177.300 0.071 0.000 1.173 276 P CA 0.198 63.344 63.100 0.076 0.000 0.768 276 P CB 0.281 32.008 31.700 0.044 0.000 0.758 277 H N 4.256 123.343 119.070 0.029 0.000 2.330 277 H HA -0.254 4.302 4.556 0.000 0.000 0.290 277 H C 2.060 177.350 175.328 -0.063 0.000 1.111 277 H CA 2.741 58.791 56.048 0.004 0.000 1.226 277 H CB -0.627 29.160 29.762 0.041 0.000 1.355 277 H HN 0.527 nan 8.280 nan 0.000 0.485 278 G N -0.649 108.098 108.800 -0.088 0.000 2.432 278 G HA2 -0.187 3.773 3.960 0.000 0.000 0.219 278 G HA3 -0.187 3.773 3.960 0.000 0.000 0.219 278 G C 1.810 176.598 174.900 -0.187 0.000 1.135 278 G CA 1.018 46.020 45.100 -0.163 0.000 0.767 278 G HN 0.410 nan 8.290 nan 0.000 0.550 279 V N 1.329 121.171 119.914 -0.121 0.000 2.323 279 V HA -0.029 4.091 4.120 0.000 0.000 0.244 279 V C 3.257 179.282 176.094 -0.114 0.000 1.041 279 V CA 1.689 63.933 62.300 -0.093 0.000 1.025 279 V CB -0.840 30.957 31.823 -0.043 0.000 0.656 279 V HN 0.469 nan 8.190 nan 0.000 0.451 280 A N 0.924 123.669 122.820 -0.124 0.000 1.848 280 A HA -0.379 3.941 4.320 0.000 0.000 0.217 280 A C 2.000 179.468 177.584 -0.193 0.000 1.220 280 A CA 2.813 54.778 52.037 -0.120 0.000 0.645 280 A CB -1.296 17.634 19.000 -0.116 0.000 0.842 280 A HN 0.676 nan 8.150 nan 0.000 0.451 281 N N -0.049 118.438 118.700 -0.354 0.000 2.049 281 N HA -0.256 4.484 4.740 0.000 0.000 0.198 281 N C 1.991 177.361 175.510 -0.233 0.000 1.030 281 N CA 1.612 54.455 53.050 -0.344 0.000 0.870 281 N CB -0.384 37.819 38.487 -0.474 0.000 1.045 281 N HN 0.575 nan 8.380 nan 0.000 0.434 282 A N 1.245 123.938 122.820 -0.212 0.000 1.896 282 A HA -0.249 4.071 4.320 0.000 0.000 0.220 282 A C 2.176 179.663 177.584 -0.162 0.000 1.206 282 A CA 1.729 53.662 52.037 -0.173 0.000 0.647 282 A CB -1.013 17.906 19.000 -0.136 0.000 0.828 282 A HN 0.286 nan 8.150 nan 0.000 0.455 283 I N -0.871 119.632 120.570 -0.111 0.000 2.113 283 I HA -0.215 3.955 4.170 0.000 0.000 0.238 283 I C 2.351 178.436 176.117 -0.053 0.000 1.070 283 I CA 0.821 62.090 61.300 -0.051 0.000 1.332 283 I CB -0.420 37.590 38.000 0.018 0.000 1.044 283 I HN 0.223 nan 8.210 nan 0.000 0.402 284 L N 0.018 121.217 121.223 -0.039 0.000 1.970 284 L HA -0.241 4.099 4.340 0.000 0.000 0.212 284 L C 2.532 179.313 176.870 -0.149 0.000 1.071 284 L CA 1.638 56.457 54.840 -0.034 0.000 0.751 284 L CB -1.735 40.270 42.059 -0.089 0.000 0.889 284 L HN 0.261 nan 8.230 nan 0.000 0.432 285 L N 0.329 121.435 121.223 -0.196 0.000 2.167 285 L HA -0.291 4.049 4.340 0.000 0.000 0.241 285 L C -0.556 176.132 176.870 -0.302 0.000 1.123 285 L CA 2.893 57.596 54.840 -0.228 0.000 0.849 285 L CB -2.091 39.819 42.059 -0.248 0.000 0.947 285 L HN 0.209 nan 8.230 nan 0.000 0.449 286 P HA -0.091 nan 4.420 nan 0.000 0.219 286 P C 1.226 178.260 177.300 -0.443 0.000 1.150 286 P CA 1.817 64.485 63.100 -0.720 0.000 0.814 286 P CB -0.282 30.434 31.700 -1.640 0.000 0.787 287 H N -1.077 117.897 119.070 -0.161 0.000 2.389 287 H HA -0.052 4.504 4.556 0.000 0.000 0.299 287 H C 1.764 177.119 175.328 0.045 0.000 1.081 287 H CA 0.778 56.838 56.048 0.020 0.000 1.345 287 H CB -0.603 29.193 29.762 0.057 0.000 1.393 287 H HN -0.103 nan 8.280 nan 0.000 0.520 288 V N 0.579 120.545 119.914 0.087 0.000 2.453 288 V HA -0.245 3.875 4.120 0.000 0.000 0.247 288 V C 2.275 178.471 176.094 0.170 0.000 1.048 288 V CA 1.499 63.861 62.300 0.105 0.000 1.049 288 V CB -0.464 31.368 31.823 0.015 0.000 0.672 288 V HN 0.424 nan 8.190 nan 0.000 0.457 289 M N -0.663 118.985 119.600 0.079 0.000 2.108 289 M HA -0.178 4.302 4.480 0.000 0.000 0.261 289 M C 2.554 179.040 176.300 0.311 0.000 1.066 289 M CA 1.837 57.235 55.300 0.164 0.000 1.107 289 M CB -0.435 32.106 32.600 -0.097 0.000 1.356 289 M HN 0.220 nan 8.290 nan 0.000 0.406 290 R N -0.625 120.015 120.500 0.233 0.000 2.070 290 R HA -0.185 4.155 4.340 0.000 0.000 0.233 290 R C 2.097 178.540 176.300 0.238 0.000 1.137 290 R CA 1.718 57.964 56.100 0.243 0.000 0.945 290 R CB -1.272 29.174 30.300 0.244 0.000 0.845 290 R HN 0.433 nan 8.270 nan 0.000 0.430 291 Y N 2.097 122.475 120.300 0.130 0.000 2.298 291 Y HA -0.206 4.344 4.550 0.000 0.000 0.287 291 Y C 1.430 177.402 175.900 0.119 0.000 1.164 291 Y CA 1.506 59.668 58.100 0.102 0.000 1.229 291 Y CB -0.120 38.373 38.460 0.055 0.000 0.977 291 Y HN 0.053 nan 8.280 nan 0.000 0.538 292 N N -0.695 118.104 118.700 0.166 0.000 2.282 292 N HA 0.126 4.866 4.740 0.000 0.000 0.185 292 N C 1.813 177.362 175.510 0.066 0.000 1.099 292 N CA 0.765 53.884 53.050 0.115 0.000 0.878 292 N CB -0.244 38.367 38.487 0.208 0.000 0.993 292 N HN 0.385 nan 8.380 nan 0.000 0.481 293 A N 1.344 124.167 122.820 0.005 0.000 1.903 293 A HA -0.206 4.114 4.320 0.000 0.000 0.219 293 A C 1.578 178.956 177.584 -0.344 0.000 1.191 293 A CA 1.898 53.751 52.037 -0.307 0.000 0.638 293 A CB -0.535 18.417 19.000 -0.079 0.000 0.823 293 A HN 0.128 nan 8.150 nan 0.000 0.451 294 D N -1.174 119.109 120.400 -0.195 0.000 2.263 294 D HA -0.072 4.568 4.640 0.000 0.000 0.208 294 D C 0.424 176.424 176.300 -0.499 0.000 0.971 294 D CA 0.862 54.640 54.000 -0.371 0.000 0.867 294 D CB -0.294 40.209 40.800 -0.495 0.000 0.929 294 D HN 0.532 nan 8.370 nan 0.000 0.492 295 F N -0.138 119.684 119.950 -0.214 0.000 2.819 295 F HA 0.180 4.707 4.527 0.000 0.000 0.294 295 F C 1.299 176.999 175.800 -0.166 0.000 1.166 295 F CA -0.101 57.801 58.000 -0.163 0.000 1.374 295 F CB 0.195 39.114 39.000 -0.135 0.000 0.956 295 F HN -0.169 nan 8.300 nan 0.000 0.509 296 T N -3.257 111.220 114.554 -0.129 0.000 3.399 296 T HA 0.491 4.841 4.350 0.000 0.000 0.305 296 T C 1.180 175.781 174.700 -0.165 0.000 0.983 296 T CA 0.105 62.113 62.100 -0.153 0.000 0.967 296 T CB -0.314 68.387 68.868 -0.279 0.000 1.186 296 T HN 0.422 nan 8.240 nan 0.000 0.504 297 G N 2.649 111.360 108.800 -0.148 0.000 2.661 297 G HA2 -0.353 3.607 3.960 0.000 0.000 0.327 297 G HA3 -0.353 3.607 3.960 0.000 0.000 0.327 297 G C 0.720 175.559 174.900 -0.102 0.000 1.320 297 G CA 0.657 45.687 45.100 -0.116 0.000 0.997 297 G HN 0.431 nan 8.290 nan 0.000 0.543 298 E N 0.940 121.103 120.200 -0.062 0.000 2.418 298 E HA -0.008 4.342 4.350 0.000 0.000 0.197 298 E C 2.567 179.184 176.600 0.029 0.000 1.026 298 E CA 0.762 57.151 56.400 -0.017 0.000 0.862 298 E CB -0.153 29.548 29.700 0.002 0.000 0.799 298 E HN 0.462 nan 8.360 nan 0.000 0.518 299 K N 0.371 120.768 120.400 -0.006 0.000 2.000 299 K HA -0.188 4.132 4.320 0.000 0.000 0.218 299 K C 1.994 178.803 176.600 0.348 0.000 1.053 299 K CA 1.250 57.577 56.287 0.066 0.000 0.946 299 K CB -0.836 31.601 32.500 -0.105 0.000 0.723 299 K HN 0.250 nan 8.250 nan 0.000 0.446 300 Y N 1.181 121.521 120.300 0.066 0.000 2.384 300 Y HA -0.158 4.392 4.550 0.000 0.000 0.289 300 Y C 2.521 178.463 175.900 0.069 0.000 1.152 300 Y CA 0.875 59.020 58.100 0.075 0.000 1.258 300 Y CB -0.724 37.760 38.460 0.039 0.000 0.979 300 Y HN 0.189 nan 8.280 nan 0.000 0.549 301 R N 0.685 121.317 120.500 0.221 0.000 2.073 301 R HA -0.144 4.196 4.340 0.000 0.000 0.234 301 R C 1.660 178.034 176.300 0.123 0.000 1.134 301 R CA 1.946 58.127 56.100 0.135 0.000 0.952 301 R CB -0.173 30.181 30.300 0.090 0.000 0.850 301 R HN 0.310 nan 8.270 nan 0.000 0.433 302 D N 0.506 121.003 120.400 0.162 0.000 2.144 302 D HA -0.180 4.460 4.640 0.000 0.000 0.199 302 D C 2.063 178.417 176.300 0.091 0.000 0.984 302 D CA 1.253 55.335 54.000 0.138 0.000 0.834 302 D CB -0.203 40.725 40.800 0.214 0.000 0.955 302 D HN 0.385 nan 8.370 nan 0.000 0.465 303 I N 1.666 122.317 120.570 0.135 0.000 2.226 303 I HA -0.249 3.921 4.170 0.000 0.000 0.245 303 I C 2.690 178.806 176.117 -0.002 0.000 1.100 303 I CA 1.036 62.354 61.300 0.030 0.000 1.374 303 I CB -0.240 37.759 38.000 -0.003 0.000 1.057 303 I HN -0.064 nan 8.210 nan 0.000 0.413 304 A N 0.622 123.462 122.820 0.033 0.000 1.933 304 A HA -0.235 4.085 4.320 0.000 0.000 0.218 304 A C 2.388 179.980 177.584 0.013 0.000 1.175 304 A CA 1.686 53.736 52.037 0.021 0.000 0.628 304 A CB -0.577 18.452 19.000 0.048 0.000 0.814 304 A HN 0.342 nan 8.150 nan 0.000 0.444 305 R N 0.024 120.538 120.500 0.023 0.000 2.092 305 R HA -0.125 4.215 4.340 0.000 0.000 0.226 305 R C 2.088 178.385 176.300 -0.004 0.000 1.140 305 R CA 2.394 58.502 56.100 0.013 0.000 0.910 305 R CB -0.702 29.611 30.300 0.021 0.000 0.822 305 R HN 0.497 nan 8.270 nan 0.000 0.433 306 V N -0.786 119.119 119.914 -0.015 0.000 2.944 306 V HA -0.144 3.976 4.120 0.000 0.000 0.265 306 V C 1.479 177.552 176.094 -0.033 0.000 1.125 306 V CA 1.680 63.961 62.300 -0.032 0.000 1.145 306 V CB -0.644 31.145 31.823 -0.057 0.000 0.725 306 V HN 0.338 nan 8.190 nan 0.000 0.510 307 M N 0.841 120.423 119.600 -0.030 0.000 2.738 307 M HA 0.496 4.976 4.480 0.000 0.000 0.295 307 M C 1.481 177.770 176.300 -0.018 0.000 1.266 307 M CA 0.608 55.890 55.300 -0.030 0.000 0.985 307 M CB 0.432 33.008 32.600 -0.040 0.000 1.365 307 M HN 0.562 nan 8.290 nan 0.000 0.492 308 G N 0.166 108.959 108.800 -0.012 0.000 2.234 308 G HA2 -0.228 3.732 3.960 0.000 0.000 0.260 308 G HA3 -0.228 3.732 3.960 0.000 0.000 0.260 308 G C 0.197 175.097 174.900 -0.001 0.000 0.987 308 G CA -0.137 44.959 45.100 -0.007 0.000 0.625 308 G HN 0.365 nan 8.290 nan 0.000 0.532 309 V N 1.229 121.144 119.914 0.002 0.000 2.637 309 V HA 0.252 4.372 4.120 0.000 0.000 0.296 309 V C 1.060 177.161 176.094 0.011 0.000 1.046 309 V CA 0.418 62.722 62.300 0.008 0.000 1.066 309 V CB 1.312 33.143 31.823 0.014 0.000 0.968 309 V HN 0.323 nan 8.190 nan 0.000 0.483 310 K N 4.236 124.643 120.400 0.011 0.000 2.111 310 K HA 0.165 4.485 4.320 0.000 0.000 0.249 310 K C 0.775 177.385 176.600 0.016 0.000 1.157 310 K CA -0.230 56.064 56.287 0.012 0.000 1.048 310 K CB 0.530 33.035 32.500 0.009 0.000 1.498 310 K HN 0.576 nan 8.250 nan 0.000 0.344 311 V N 0.890 120.815 119.914 0.019 0.000 2.970 311 V HA -0.136 3.984 4.120 0.000 0.000 0.260 311 V C 1.113 177.219 176.094 0.020 0.000 1.100 311 V CA 0.762 63.077 62.300 0.025 0.000 1.122 311 V CB -0.729 31.113 31.823 0.032 0.000 0.721 311 V HN 0.706 nan 8.190 nan 0.000 0.483 312 E N 1.561 121.771 120.200 0.016 0.000 2.765 312 E HA 0.019 4.369 4.350 0.000 0.000 0.256 312 E C 1.252 177.860 176.600 0.012 0.000 0.935 312 E CA 0.727 57.135 56.400 0.013 0.000 0.954 312 E CB -0.024 29.682 29.700 0.010 0.000 0.908 312 E HN 0.546 nan 8.360 nan 0.000 0.500 313 G N 4.462 113.269 108.800 0.011 0.000 2.283 313 G HA2 -0.297 3.663 3.960 0.000 0.000 0.280 313 G HA3 -0.297 3.663 3.960 0.000 0.000 0.280 313 G C 0.212 175.118 174.900 0.011 0.000 1.029 313 G CA 0.791 45.897 45.100 0.009 0.000 0.840 313 G HN 0.497 nan 8.290 nan 0.000 0.505 314 M N 0.671 120.279 119.600 0.014 0.000 2.359 314 M HA 0.450 4.930 4.480 0.000 0.000 0.322 314 M C 1.248 177.556 176.300 0.013 0.000 1.166 314 M CA -0.213 55.096 55.300 0.016 0.000 1.067 314 M CB 1.401 34.015 32.600 0.023 0.000 1.523 314 M HN 0.448 nan 8.290 nan 0.000 0.467 315 S N 0.897 116.604 115.700 0.011 0.000 2.585 315 S HA 0.121 4.591 4.470 0.000 0.000 0.273 315 S C 0.796 175.400 174.600 0.007 0.000 1.339 315 S CA -0.763 57.440 58.200 0.005 0.000 1.028 315 S CB 0.767 63.968 63.200 0.001 0.000 0.906 315 S HN 0.722 nan 8.310 nan 0.000 0.528 316 L N 1.502 122.723 121.223 -0.003 0.000 2.089 316 L HA -0.127 4.213 4.340 0.000 0.000 0.213 316 L C 2.583 179.450 176.870 -0.005 0.000 1.079 316 L CA 2.401 57.236 54.840 -0.007 0.000 0.758 316 L CB -1.147 40.893 42.059 -0.032 0.000 0.891 316 L HN 1.040 nan 8.230 nan 0.000 0.433 317 E N -0.848 119.347 120.200 -0.009 0.000 2.077 317 E HA -0.279 4.071 4.350 0.000 0.000 0.193 317 E C 2.022 178.639 176.600 0.027 0.000 0.989 317 E CA 1.415 57.816 56.400 0.001 0.000 0.800 317 E CB -0.037 29.660 29.700 -0.004 0.000 0.746 317 E HN 0.592 nan 8.360 nan 0.000 0.452 318 E N 0.004 120.220 120.200 0.026 0.000 2.058 318 E HA -0.198 4.152 4.350 0.000 0.000 0.194 318 E C 1.890 178.521 176.600 0.053 0.000 0.997 318 E CA 1.460 57.882 56.400 0.036 0.000 0.801 318 E CB -0.182 29.535 29.700 0.027 0.000 0.746 318 E HN 0.394 nan 8.360 nan 0.000 0.450 319 A N 0.600 123.452 122.820 0.054 0.000 1.930 319 A HA -0.170 4.150 4.320 0.000 0.000 0.217 319 A C 2.023 179.682 177.584 0.125 0.000 1.175 319 A CA 1.399 53.482 52.037 0.076 0.000 0.627 319 A CB -0.363 18.679 19.000 0.069 0.000 0.815 319 A HN 0.077 nan 8.150 nan 0.000 0.443 320 R N -0.505 120.073 120.500 0.129 0.000 2.152 320 R HA -0.077 4.263 4.340 0.000 0.000 0.232 320 R C 1.642 178.079 176.300 0.229 0.000 1.117 320 R CA 1.222 57.454 56.100 0.221 0.000 0.981 320 R CB -0.174 30.175 30.300 0.081 0.000 0.870 320 R HN 0.496 nan 8.270 nan 0.000 0.451 321 N N 0.169 118.954 118.700 0.140 0.000 2.251 321 N HA -0.019 4.721 4.740 0.000 0.000 0.181 321 N C 1.535 177.112 175.510 0.112 0.000 1.019 321 N CA 1.161 54.288 53.050 0.128 0.000 0.862 321 N CB -0.029 38.515 38.487 0.096 0.000 0.992 321 N HN 0.154 nan 8.380 nan 0.000 0.429 322 A N 1.074 123.948 122.820 0.089 0.000 1.898 322 A HA 0.034 4.354 4.320 0.000 0.000 0.216 322 A C 2.342 179.955 177.584 0.048 0.000 1.181 322 A CA 1.854 53.930 52.037 0.065 0.000 0.620 322 A CB -0.809 18.222 19.000 0.052 0.000 0.819 322 A HN 0.295 nan 8.150 nan 0.000 0.442 323 A N -0.656 122.191 122.820 0.045 0.000 1.883 323 A HA -0.076 4.244 4.320 0.000 0.000 0.217 323 A C 2.349 179.879 177.584 -0.091 0.000 1.186 323 A CA 1.914 53.932 52.037 -0.032 0.000 0.624 323 A CB -1.184 17.784 19.000 -0.053 0.000 0.822 323 A HN 0.844 nan 8.150 nan 0.000 0.444 324 V N -0.080 119.809 119.914 -0.042 0.000 2.407 324 V HA -0.214 3.906 4.120 0.000 0.000 0.248 324 V C 2.454 178.549 176.094 0.003 0.000 1.055 324 V CA 2.983 65.235 62.300 -0.081 0.000 1.049 324 V CB -0.342 31.503 31.823 0.036 0.000 0.662 324 V HN 0.715 nan 8.190 nan 0.000 0.455 325 E N 0.664 120.934 120.200 0.117 0.000 2.107 325 E HA -0.046 4.304 4.350 0.000 0.000 0.191 325 E C 2.059 178.721 176.600 0.103 0.000 0.982 325 E CA 1.605 58.117 56.400 0.186 0.000 0.809 325 E CB -0.585 29.195 29.700 0.133 0.000 0.756 325 E HN 0.629 nan 8.360 nan 0.000 0.459 326 A N -0.025 122.812 122.820 0.030 0.000 2.019 326 A HA -0.102 4.218 4.320 0.000 0.000 0.219 326 A C 2.362 179.927 177.584 -0.032 0.000 1.164 326 A CA 1.482 53.517 52.037 -0.002 0.000 0.644 326 A CB -0.468 18.520 19.000 -0.020 0.000 0.805 326 A HN 0.200 nan 8.150 nan 0.000 0.449 327 V N -1.502 118.363 119.914 -0.082 0.000 2.256 327 V HA -0.138 3.982 4.120 0.000 0.000 0.240 327 V C 2.141 178.165 176.094 -0.117 0.000 1.036 327 V CA 1.714 63.919 62.300 -0.159 0.000 1.008 327 V CB -1.032 30.620 31.823 -0.284 0.000 0.648 327 V HN 0.514 nan 8.190 nan 0.000 0.453 328 F N 1.200 121.083 119.950 -0.111 0.000 2.106 328 F HA -0.346 4.181 4.527 0.000 0.000 0.299 328 F C 2.406 178.154 175.800 -0.086 0.000 1.082 328 F CA 1.950 59.884 58.000 -0.111 0.000 1.244 328 F CB -1.103 37.844 39.000 -0.089 0.000 0.997 328 F HN 0.139 nan 8.300 nan 0.000 0.486 329 A N -0.758 122.138 122.820 0.127 0.000 1.929 329 A HA -0.094 4.226 4.320 0.000 0.000 0.216 329 A C 2.091 179.684 177.584 0.014 0.000 1.176 329 A CA 1.314 53.384 52.037 0.056 0.000 0.628 329 A CB -0.975 18.049 19.000 0.041 0.000 0.816 329 A HN 0.341 nan 8.150 nan 0.000 0.444 330 L N 0.420 121.638 121.223 -0.009 0.000 2.093 330 L HA -0.136 4.204 4.340 0.000 0.000 0.208 330 L C 1.745 178.595 176.870 -0.034 0.000 1.085 330 L CA 2.245 57.068 54.840 -0.029 0.000 0.755 330 L CB -0.735 41.294 42.059 -0.049 0.000 0.904 330 L HN 0.352 nan 8.230 nan 0.000 0.435 331 N N -0.525 118.152 118.700 -0.039 0.000 2.106 331 N HA -0.162 4.578 4.740 0.000 0.000 0.188 331 N C 1.928 177.420 175.510 -0.029 0.000 1.029 331 N CA 1.129 54.153 53.050 -0.045 0.000 0.848 331 N CB -0.252 38.202 38.487 -0.055 0.000 1.007 331 N HN 0.135 nan 8.380 nan 0.000 0.423 332 R N 0.916 121.409 120.500 -0.011 0.000 2.073 332 R HA -0.008 4.332 4.340 0.000 0.000 0.234 332 R C 0.870 177.158 176.300 -0.020 0.000 1.134 332 R CA 1.149 57.238 56.100 -0.018 0.000 0.952 332 R CB -0.577 29.716 30.300 -0.011 0.000 0.850 332 R HN 0.239 nan 8.270 nan 0.000 0.433 333 D N -1.006 119.385 120.400 -0.015 0.000 2.350 333 D HA -0.075 4.565 4.640 0.000 0.000 0.216 333 D C 0.901 177.190 176.300 -0.018 0.000 0.968 333 D CA 0.649 54.639 54.000 -0.015 0.000 0.894 333 D CB 0.251 41.043 40.800 -0.013 0.000 0.909 333 D HN 0.036 nan 8.370 nan 0.000 0.520 334 V N -0.949 118.951 119.914 -0.023 0.000 3.477 334 V HA 0.287 4.407 4.120 0.000 0.000 0.297 334 V C 1.180 177.258 176.094 -0.026 0.000 1.433 334 V CA 0.758 63.044 62.300 -0.024 0.000 1.052 334 V CB 0.355 32.161 31.823 -0.029 0.000 0.895 334 V HN 0.308 nan 8.190 nan 0.000 0.438 335 G N 1.289 110.073 108.800 -0.027 0.000 2.136 335 G HA2 -0.238 3.722 3.960 0.000 0.000 0.242 335 G HA3 -0.238 3.722 3.960 0.000 0.000 0.242 335 G C 0.101 174.980 174.900 -0.036 0.000 0.989 335 G CA 0.354 45.436 45.100 -0.029 0.000 0.682 335 G HN 0.500 nan 8.290 nan 0.000 0.522 336 I N 2.780 123.325 120.570 -0.042 0.000 2.496 336 I HA 0.240 4.410 4.170 0.000 0.000 0.285 336 I C -1.190 174.891 176.117 -0.060 0.000 1.080 336 I CA -1.908 59.361 61.300 -0.051 0.000 1.404 336 I CB 0.904 38.868 38.000 -0.060 0.000 1.403 336 I HN -0.036 nan 8.210 nan 0.000 0.539 337 P HA 0.107 nan 4.420 nan 0.000 0.271 337 P C -2.242 174.988 177.300 -0.117 0.000 1.216 337 P CA -1.390 61.660 63.100 -0.082 0.000 0.771 337 P CB 0.373 32.033 31.700 -0.066 0.000 0.864 338 P HA -0.097 nan 4.420 nan 0.000 0.217 338 P C -0.035 177.090 177.300 -0.292 0.000 1.151 338 P CA 1.450 64.363 63.100 -0.311 0.000 0.828 338 P CB 0.093 31.432 31.700 -0.603 0.000 0.788 339 H N -1.987 117.068 119.070 -0.026 0.000 2.616 339 H HA 0.325 4.881 4.556 0.000 0.000 0.353 339 H C 1.393 176.639 175.328 -0.137 0.000 1.170 339 H CA -0.951 55.052 56.048 -0.075 0.000 1.212 339 H CB 1.771 31.411 29.762 -0.204 0.000 1.653 339 H HN -0.265 nan 8.280 nan 0.000 0.537 340 L N 0.769 121.995 121.223 0.005 0.000 2.093 340 L HA -0.126 4.214 4.340 0.000 0.000 0.208 340 L C 2.641 179.349 176.870 -0.271 0.000 1.085 340 L CA 1.180 55.990 54.840 -0.050 0.000 0.755 340 L CB -0.320 41.819 42.059 0.133 0.000 0.904 340 L HN 0.677 nan 8.230 nan 0.000 0.435 341 R N -0.029 120.033 120.500 -0.729 0.000 2.139 341 R HA -0.207 4.133 4.340 0.000 0.000 0.243 341 R C 1.330 177.412 176.300 -0.363 0.000 1.145 341 R CA 1.885 57.487 56.100 -0.829 0.000 0.976 341 R CB -0.732 28.677 30.300 -1.486 0.000 0.866 341 R HN 0.312 nan 8.270 nan 0.000 0.449 342 D N 1.230 121.486 120.400 -0.240 0.000 2.219 342 D HA -0.086 4.554 4.640 0.000 0.000 0.205 342 D C 1.662 177.894 176.300 -0.112 0.000 0.970 342 D CA 1.633 55.551 54.000 -0.137 0.000 0.851 342 D CB 0.166 40.918 40.800 -0.081 0.000 0.943 342 D HN 0.390 nan 8.370 nan 0.000 0.488 343 V N -3.183 116.658 119.914 -0.121 0.000 3.249 343 V HA 0.556 4.676 4.120 0.000 0.000 0.338 343 V C 1.193 177.190 176.094 -0.162 0.000 1.363 343 V CA 0.128 62.369 62.300 -0.098 0.000 1.205 343 V CB -0.102 31.688 31.823 -0.056 0.000 1.164 343 V HN 0.152 nan 8.190 nan 0.000 0.458 344 G N 0.295 108.979 108.800 -0.193 0.000 2.176 344 G HA2 -0.207 3.753 3.960 0.000 0.000 0.252 344 G HA3 -0.207 3.753 3.960 0.000 0.000 0.252 344 G C 0.039 174.636 174.900 -0.505 0.000 1.024 344 G CA 0.163 45.120 45.100 -0.239 0.000 0.755 344 G HN 0.798 nan 8.290 nan 0.000 0.507 345 V N 0.047 119.692 119.914 -0.448 0.000 2.715 345 V HA 0.415 4.535 4.120 0.000 0.000 0.299 345 V C 1.064 177.162 176.094 0.007 0.000 1.054 345 V CA 0.106 62.106 62.300 -0.500 0.000 1.077 345 V CB 1.037 32.842 31.823 -0.031 0.000 0.972 345 V HN 0.480 nan 8.190 nan 0.000 0.484 346 R N 3.489 124.022 120.500 0.055 0.000 2.393 346 R HA 0.395 4.735 4.340 0.000 0.000 0.310 346 R C 0.815 177.082 176.300 -0.056 0.000 0.968 346 R CA -0.739 55.419 56.100 0.097 0.000 0.867 346 R CB 1.533 31.928 30.300 0.158 0.000 1.124 346 R HN 0.574 nan 8.270 nan 0.000 0.450 347 K N 2.226 122.457 120.400 -0.281 0.000 2.147 347 K HA -0.235 4.085 4.320 0.000 0.000 0.205 347 K C 1.263 177.722 176.600 -0.234 0.000 1.049 347 K CA 1.950 57.961 56.287 -0.459 0.000 0.936 347 K CB 0.117 32.235 32.500 -0.636 0.000 0.722 347 K HN 0.697 nan 8.250 nan 0.000 0.446 348 E N 1.230 121.359 120.200 -0.120 0.000 2.333 348 E HA -0.210 4.140 4.350 0.000 0.000 0.200 348 E C 0.753 177.336 176.600 -0.029 0.000 1.010 348 E CA 1.450 57.821 56.400 -0.048 0.000 0.841 348 E CB -0.067 29.631 29.700 -0.003 0.000 0.757 348 E HN 0.241 nan 8.360 nan 0.000 0.508 349 D N 0.317 120.694 120.400 -0.039 0.000 2.367 349 D HA 0.056 4.696 4.640 0.000 0.000 0.207 349 D C 1.787 177.944 176.300 -0.238 0.000 1.034 349 D CA 0.005 53.970 54.000 -0.058 0.000 0.861 349 D CB 0.153 40.987 40.800 0.057 0.000 0.943 349 D HN 0.183 nan 8.370 nan 0.000 0.515 350 I N 1.814 122.226 120.570 -0.262 0.000 2.118 350 I HA -0.213 3.957 4.170 0.000 0.000 0.241 350 I C -0.592 175.396 176.117 -0.215 0.000 1.070 350 I CA 1.565 62.661 61.300 -0.340 0.000 1.327 350 I CB -2.416 35.385 38.000 -0.332 0.000 1.034 350 I HN -0.005 nan 8.210 nan 0.000 0.405 351 P HA -0.119 nan 4.420 nan 0.000 0.218 351 P C 1.638 178.900 177.300 -0.064 0.000 1.148 351 P CA 2.000 65.073 63.100 -0.044 0.000 0.822 351 P CB -0.001 31.691 31.700 -0.014 0.000 0.784 352 A N -0.191 122.564 122.820 -0.108 0.000 1.825 352 A HA -0.149 4.171 4.320 0.000 0.000 0.214 352 A C 2.213 179.645 177.584 -0.253 0.000 1.206 352 A CA 1.438 53.412 52.037 -0.104 0.000 0.609 352 A CB -1.645 17.355 19.000 -0.000 0.000 0.851 352 A HN 0.055 nan 8.150 nan 0.000 0.445 353 L N -0.450 120.428 121.223 -0.575 0.000 2.030 353 L HA -0.371 3.969 4.340 0.000 0.000 0.222 353 L C 3.063 179.846 176.870 -0.145 0.000 1.082 353 L CA 1.735 56.203 54.840 -0.619 0.000 0.785 353 L CB -0.950 40.487 42.059 -1.036 0.000 0.895 353 L HN 0.493 nan 8.230 nan 0.000 0.439 354 A N -0.400 122.408 122.820 -0.020 0.000 1.851 354 A HA -0.334 3.986 4.320 0.000 0.000 0.216 354 A C 2.215 179.849 177.584 0.084 0.000 1.195 354 A CA 2.193 54.339 52.037 0.183 0.000 0.622 354 A CB -0.753 18.331 19.000 0.140 0.000 0.831 354 A HN 0.470 nan 8.150 nan 0.000 0.444 355 Q N -0.109 119.712 119.800 0.033 0.000 2.112 355 Q HA -0.143 4.197 4.340 0.000 0.000 0.206 355 Q C 2.018 178.052 176.000 0.056 0.000 0.987 355 Q CA 2.657 58.484 55.803 0.040 0.000 0.858 355 Q CB -0.704 28.055 28.738 0.035 0.000 0.905 355 Q HN 0.586 nan 8.270 nan 0.000 0.420 356 A N 0.130 122.981 122.820 0.053 0.000 1.902 356 A HA -0.007 4.313 4.320 0.000 0.000 0.217 356 A C 2.302 179.949 177.584 0.104 0.000 1.181 356 A CA 1.961 54.050 52.037 0.087 0.000 0.623 356 A CB -1.222 17.833 19.000 0.092 0.000 0.818 356 A HN 0.551 nan 8.150 nan 0.000 0.443 357 A N -0.429 122.458 122.820 0.111 0.000 1.858 357 A HA -0.069 4.252 4.320 0.000 0.000 0.216 357 A C 2.105 179.733 177.584 0.073 0.000 1.190 357 A CA 1.760 53.863 52.037 0.110 0.000 0.617 357 A CB -0.767 18.307 19.000 0.124 0.000 0.827 357 A HN 0.647 nan 8.150 nan 0.000 0.443 358 L N 0.307 121.566 121.223 0.060 0.000 2.081 358 L HA -0.232 4.108 4.340 0.000 0.000 0.212 358 L C 1.693 178.593 176.870 0.051 0.000 1.080 358 L CA 2.523 57.389 54.840 0.042 0.000 0.754 358 L CB -0.623 41.459 42.059 0.037 0.000 0.893 358 L HN 0.431 nan 8.230 nan 0.000 0.433 359 D N -0.904 119.535 120.400 0.065 0.000 2.137 359 D HA -0.122 4.519 4.640 0.000 0.000 0.202 359 D C 0.547 176.901 176.300 0.090 0.000 0.970 359 D CA 0.567 54.609 54.000 0.071 0.000 0.837 359 D CB -0.260 40.583 40.800 0.072 0.000 0.981 359 D HN 0.463 nan 8.370 nan 0.000 0.475 360 D N 0.502 120.972 120.400 0.116 0.000 2.730 360 D HA -0.110 4.530 4.640 0.000 0.000 0.225 360 D C 1.888 178.271 176.300 0.138 0.000 1.107 360 D CA 0.154 54.248 54.000 0.158 0.000 0.837 360 D CB 1.175 42.098 40.800 0.205 0.000 1.171 360 D HN -0.094 nan 8.370 nan 0.000 0.498 361 V N 2.550 122.553 119.914 0.147 0.000 2.282 361 V HA -0.365 3.755 4.120 0.000 0.000 0.249 361 V C 2.287 178.445 176.094 0.105 0.000 1.057 361 V CA 1.723 64.091 62.300 0.113 0.000 1.032 361 V CB -1.117 30.767 31.823 0.100 0.000 0.645 361 V HN 0.860 nan 8.190 nan 0.000 0.447 362 C N 1.113 120.494 119.300 0.134 0.000 2.396 362 C HA -0.200 4.260 4.460 0.000 0.000 0.277 362 C C 3.006 178.037 174.990 0.068 0.000 1.231 362 C CA 2.086 61.167 59.018 0.104 0.000 1.775 362 C CB -1.854 25.959 27.740 0.122 0.000 2.036 362 C HN 0.783 nan 8.230 nan 0.000 0.484 363 T N 0.386 114.979 114.554 0.064 0.000 2.737 363 T HA -0.134 4.216 4.350 0.000 0.000 0.269 363 T C 1.937 176.658 174.700 0.035 0.000 1.040 363 T CA 1.735 63.859 62.100 0.040 0.000 1.142 363 T CB -0.648 68.242 68.868 0.037 0.000 0.861 363 T HN 0.730 nan 8.240 nan 0.000 0.456 364 G N 0.953 109.777 108.800 0.041 0.000 2.450 364 G HA2 -0.086 3.874 3.960 0.000 0.000 0.220 364 G HA3 -0.086 3.874 3.960 0.000 0.000 0.220 364 G C 1.615 176.533 174.900 0.030 0.000 1.130 364 G CA 0.870 45.989 45.100 0.033 0.000 0.760 364 G HN 0.600 nan 8.290 nan 0.000 0.557 365 G N -0.036 108.786 108.800 0.037 0.000 2.650 365 G HA2 -0.065 3.895 3.960 0.000 0.000 0.214 365 G HA3 -0.065 3.895 3.960 0.000 0.000 0.214 365 G C 0.737 175.654 174.900 0.028 0.000 1.136 365 G CA 0.031 45.154 45.100 0.038 0.000 0.789 365 G HN 0.493 nan 8.290 nan 0.000 0.536 366 N N 1.114 119.827 118.700 0.021 0.000 2.458 366 N HA 0.124 4.864 4.740 0.000 0.000 0.258 366 N C -0.908 174.594 175.510 -0.013 0.000 1.219 366 N CA -1.243 51.817 53.050 0.017 0.000 0.902 366 N CB 1.473 39.978 38.487 0.030 0.000 1.076 366 N HN -0.111 nan 8.380 nan 0.000 0.455 367 P HA -0.138 nan 4.420 nan 0.000 0.230 367 P C -0.474 176.719 177.300 -0.178 0.000 1.158 367 P CA 1.065 64.144 63.100 -0.035 0.000 0.769 367 P CB 0.141 31.856 31.700 0.025 0.000 0.807 368 R N 0.691 121.014 120.500 -0.295 0.000 2.468 368 R HA 0.206 4.546 4.340 0.000 0.000 0.302 368 R C -0.409 175.728 176.300 -0.272 0.000 1.041 368 R CA -0.509 55.214 56.100 -0.629 0.000 0.899 368 R CB 1.003 30.629 30.300 -1.123 0.000 1.167 368 R HN -0.101 nan 8.270 nan 0.000 0.483 369 E N 1.999 122.077 120.200 -0.203 0.000 2.565 369 E HA 0.001 4.351 4.350 0.000 0.000 0.268 369 E C -0.682 175.927 176.600 0.015 0.000 1.000 369 E CA 0.933 57.293 56.400 -0.067 0.000 0.964 369 E CB 0.675 30.342 29.700 -0.054 0.000 0.955 369 E HN 0.625 nan 8.360 nan 0.000 0.459 370 A N 2.982 125.835 122.820 0.054 0.000 2.359 370 A HA 0.427 4.747 4.320 0.000 0.000 0.303 370 A C -0.150 177.454 177.584 0.033 0.000 1.066 370 A CA -0.796 51.294 52.037 0.089 0.000 0.730 370 A CB 1.379 20.396 19.000 0.028 0.000 1.211 370 A HN 0.501 nan 8.150 nan 0.000 0.439 371 T N 1.758 116.336 114.554 0.040 0.000 2.754 371 T HA 0.263 4.613 4.350 0.000 0.000 0.286 371 T C 1.625 176.329 174.700 0.007 0.000 0.997 371 T CA -0.275 61.839 62.100 0.023 0.000 0.982 371 T CB 0.348 69.234 68.868 0.031 0.000 1.027 371 T HN 0.576 nan 8.240 nan 0.000 0.529 372 L N 0.889 122.121 121.223 0.015 0.000 1.997 372 L HA -0.162 4.178 4.340 0.000 0.000 0.216 372 L C 2.227 179.106 176.870 0.015 0.000 1.074 372 L CA 2.014 56.865 54.840 0.019 0.000 0.763 372 L CB -0.786 41.287 42.059 0.024 0.000 0.890 372 L HN 0.671 nan 8.230 nan 0.000 0.434 373 E N -0.752 119.458 120.200 0.017 0.000 2.358 373 E HA -0.120 4.230 4.350 0.000 0.000 0.195 373 E C 1.790 178.393 176.600 0.006 0.000 1.010 373 E CA 0.790 57.201 56.400 0.019 0.000 0.856 373 E CB -0.225 29.488 29.700 0.020 0.000 0.795 373 E HN 0.573 nan 8.360 nan 0.000 0.504 374 D N 0.403 120.793 120.400 -0.016 0.000 2.117 374 D HA -0.097 4.543 4.640 0.000 0.000 0.198 374 D C 1.876 178.048 176.300 -0.214 0.000 0.982 374 D CA 0.971 54.919 54.000 -0.086 0.000 0.828 374 D CB 0.071 40.818 40.800 -0.088 0.000 0.967 374 D HN 0.260 nan 8.370 nan 0.000 0.464 375 I N 0.839 121.309 120.570 -0.167 0.000 2.406 375 I HA -0.172 3.998 4.170 0.000 0.000 0.249 375 I C 2.556 178.667 176.117 -0.009 0.000 1.122 375 I CA 0.301 61.491 61.300 -0.184 0.000 1.431 375 I CB -0.123 37.811 38.000 -0.110 0.000 1.087 375 I HN -0.170 nan 8.210 nan 0.000 0.424 376 V N 0.937 120.899 119.914 0.080 0.000 2.252 376 V HA -0.348 3.772 4.120 0.000 0.000 0.249 376 V C 2.500 178.727 176.094 0.222 0.000 1.056 376 V CA 2.162 64.569 62.300 0.179 0.000 1.022 376 V CB -0.590 31.307 31.823 0.123 0.000 0.641 376 V HN 0.457 nan 8.190 nan 0.000 0.445 377 E N -0.333 119.926 120.200 0.098 0.000 2.023 377 E HA -0.239 4.111 4.350 0.000 0.000 0.196 377 E C 2.299 178.935 176.600 0.060 0.000 1.003 377 E CA 1.721 58.167 56.400 0.077 0.000 0.809 377 E CB -0.220 29.491 29.700 0.018 0.000 0.755 377 E HN 0.494 nan 8.360 nan 0.000 0.449 378 L N -0.009 121.174 121.223 -0.067 0.000 1.997 378 L HA -0.283 4.057 4.340 0.000 0.000 0.216 378 L C 2.567 179.406 176.870 -0.052 0.000 1.074 378 L CA 1.610 56.374 54.840 -0.126 0.000 0.763 378 L CB -0.567 41.302 42.059 -0.316 0.000 0.890 378 L HN 0.286 nan 8.230 nan 0.000 0.434 379 Y N -0.800 119.490 120.300 -0.018 0.000 2.165 379 Y HA -0.290 4.260 4.550 0.000 0.000 0.286 379 Y C 2.646 178.544 175.900 -0.002 0.000 1.155 379 Y CA 1.749 59.840 58.100 -0.017 0.000 1.164 379 Y CB -0.786 37.630 38.460 -0.073 0.000 0.978 379 Y HN 0.229 nan 8.280 nan 0.000 0.513 380 H N -1.230 117.933 119.070 0.155 0.000 2.353 380 H HA -0.133 4.423 4.556 0.000 0.000 0.300 380 H C 2.276 177.666 175.328 0.104 0.000 1.090 380 H CA 2.354 58.450 56.048 0.079 0.000 1.327 380 H CB -0.185 29.578 29.762 0.001 0.000 1.383 380 H HN 0.382 nan 8.280 nan 0.000 0.508 381 T N -2.706 111.939 114.554 0.152 0.000 3.067 381 T HA 0.135 4.485 4.350 0.000 0.000 0.261 381 T C 1.950 176.567 174.700 -0.138 0.000 1.110 381 T CA 0.559 62.675 62.100 0.026 0.000 1.113 381 T CB 0.015 68.874 68.868 -0.014 0.000 0.917 381 T HN 0.333 nan 8.240 nan 0.000 0.499 382 A N -0.316 122.449 122.820 -0.092 0.000 2.218 382 A HA 0.374 4.694 4.320 0.000 0.000 0.209 382 A C 0.789 178.495 177.584 0.202 0.000 1.168 382 A CA -0.624 51.377 52.037 -0.060 0.000 0.804 382 A CB -0.641 18.441 19.000 0.137 0.000 0.834 382 A HN 0.680 nan 8.150 nan 0.000 0.482 383 W N 0.000 121.316 121.300 0.027 0.000 2.388 383 W HA 0.000 4.660 4.660 0.000 0.000 0.303 383 W CA 0.000 57.355 57.345 0.017 0.000 1.226 383 W CB 0.000 29.429 29.460 -0.051 0.000 1.126 383 W HN 0.000 nan 8.180 nan 0.000 0.535