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 3kyq_1_A DATA FIRST_RESID 0 DATA SEQUENCE LMKLYSLSVF YKGEPKAVLL KAAYDVSSFS FFQRSSVQEF MTFTSQLIVE DATA SEQUENCE RSAKGSRASV KEQEYLCHVY VRSDSLAGVV IADSEYPSRV AFTLLEKVLD DATA SEQUENCE EFSKQVDRID WPVGSPATIH YTALDGHLSR YQNPREADPM SKVQAELDET DATA SEQUENCE KIILHNTMES LLERGEKLDD LVSKSEVLGT QSKAFYKTAR KQN 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 0 L HA 0.000 nan 4.340 nan 0.000 0.249 0 L C 0.000 176.906 176.870 0.060 0.000 1.165 0 L CA 0.000 54.863 54.840 0.039 0.000 0.813 0 L CB 0.000 42.076 42.059 0.029 0.000 0.961 1 M N 3.538 123.194 119.600 0.093 0.000 3.241 1 M HA -0.205 4.309 4.480 0.057 0.000 0.169 1 M C -0.686 175.724 176.300 0.183 0.000 1.333 1 M CA 1.055 56.461 55.300 0.177 0.000 0.838 1 M CB -0.712 31.985 32.600 0.161 0.000 1.258 1 M HN 0.560 nan 8.290 nan 0.000 0.656 2 K N 1.282 121.700 120.400 0.030 0.000 2.123 2 K HA 0.731 5.085 4.320 0.057 0.000 0.259 2 K C -0.555 175.790 176.600 -0.425 0.000 0.960 2 K CA -0.717 55.431 56.287 -0.231 0.000 0.872 2 K CB 1.313 33.531 32.500 -0.470 0.000 1.079 2 K HN 0.394 nan 8.250 nan 0.000 0.440 3 L N 3.312 124.265 121.223 -0.451 0.000 2.295 3 L HA 0.304 4.678 4.340 0.057 0.000 0.285 3 L C 0.070 176.720 176.870 -0.367 0.000 1.035 3 L CA -0.384 54.218 54.840 -0.397 0.000 0.806 3 L CB 0.807 42.676 42.059 -0.317 0.000 1.214 3 L HN 0.757 nan 8.230 nan 0.000 0.426 4 Y N 0.108 120.445 120.300 0.062 0.000 2.558 4 Y HA 0.132 4.711 4.550 0.049 0.000 0.273 4 Y C 1.103 177.071 175.900 0.112 0.000 1.100 4 Y CA -0.166 58.014 58.100 0.134 0.000 1.276 4 Y CB 0.840 39.413 38.460 0.188 0.000 1.196 4 Y HN 0.630 nan 8.280 nan 0.000 0.527 5 S N -0.143 115.669 115.700 0.187 0.000 2.550 5 S HA 0.629 5.134 4.470 0.057 0.000 0.270 5 S C -1.750 172.817 174.600 -0.055 0.000 1.145 5 S CA -0.767 57.463 58.200 0.050 0.000 0.852 5 S CB 2.119 65.403 63.200 0.140 0.000 1.119 5 S HN 0.081 nan 8.310 nan 0.000 0.465 6 L N 2.051 123.176 121.223 -0.164 0.000 2.476 6 L HA 0.852 5.226 4.340 0.057 0.000 0.269 6 L C -1.006 175.736 176.870 -0.214 0.000 0.965 6 L CA 0.246 54.998 54.840 -0.147 0.000 0.845 6 L CB 1.962 43.954 42.059 -0.111 0.000 1.259 6 L HN 1.146 nan 8.230 nan 0.000 0.403 7 S N 3.107 118.705 115.700 -0.171 0.000 2.564 7 S HA 0.882 5.386 4.470 0.057 0.000 0.274 7 S C -1.213 173.231 174.600 -0.260 0.000 1.124 7 S CA -0.843 57.209 58.200 -0.247 0.000 0.869 7 S CB 1.866 64.926 63.200 -0.234 0.000 1.105 7 S HN 0.396 nan 8.310 nan 0.000 0.472 8 V N 2.291 121.915 119.914 -0.483 0.000 2.495 8 V HA 0.621 4.775 4.120 0.057 0.000 0.298 8 V C -1.296 174.388 176.094 -0.683 0.000 1.031 8 V CA -0.427 61.509 62.300 -0.607 0.000 0.871 8 V CB 0.912 32.092 31.823 -1.071 0.000 0.988 8 V HN 0.868 nan 8.190 nan 0.000 0.432 9 F N 3.120 122.815 119.950 -0.425 0.000 2.561 9 F HA 0.513 5.073 4.527 0.056 0.000 0.321 9 F C -0.432 175.188 175.800 -0.300 0.000 1.065 9 F CA -0.820 57.000 58.000 -0.300 0.000 0.934 9 F CB 1.781 40.641 39.000 -0.234 0.000 1.215 9 F HN 0.518 nan 8.300 nan 0.000 0.471 10 Y N 3.455 123.700 120.300 -0.091 0.000 2.327 10 Y HA 0.289 4.873 4.550 0.057 0.000 0.336 10 Y C -0.150 175.767 175.900 0.028 0.000 1.035 10 Y CA -1.044 57.026 58.100 -0.051 0.000 1.165 10 Y CB 0.728 39.221 38.460 0.054 0.000 1.181 10 Y HN 0.425 nan 8.280 nan 0.000 0.494 11 K N 5.806 125.822 120.400 -0.640 0.000 2.250 11 K HA 0.362 4.716 4.320 0.057 0.000 0.285 11 K C -0.109 175.944 176.600 -0.911 0.000 1.097 11 K CA -0.143 55.792 56.287 -0.587 0.000 0.913 11 K CB -0.169 32.122 32.500 -0.348 0.000 1.179 11 K HN 1.023 nan 8.250 nan 0.000 0.462 12 G N 3.047 111.441 108.800 -0.678 0.000 2.488 12 G HA2 0.223 4.217 3.960 0.057 0.000 0.318 12 G HA3 0.223 4.217 3.960 0.057 0.000 0.318 12 G C -1.030 173.772 174.900 -0.164 0.000 1.188 12 G CA -0.536 44.364 45.100 -0.333 0.000 0.944 12 G HN 0.623 nan 8.290 nan 0.000 0.495 13 E N 0.374 120.530 120.200 -0.073 0.000 2.113 13 E HA 0.280 4.664 4.350 0.057 0.000 0.273 13 E C -1.166 175.419 176.600 -0.026 0.000 0.924 13 E CA -1.496 54.870 56.400 -0.056 0.000 0.764 13 E CB 2.088 31.764 29.700 -0.040 0.000 1.104 13 E HN 0.376 nan 8.360 nan 0.000 0.406 14 P HA 0.052 nan 4.420 nan 0.000 0.245 14 P C -0.195 177.055 177.300 -0.083 0.000 1.199 14 P CA 0.148 63.211 63.100 -0.062 0.000 0.807 14 P CB 0.531 32.199 31.700 -0.053 0.000 1.002 15 K N 1.006 121.373 120.400 -0.055 0.000 2.249 15 K HA 0.501 4.855 4.320 0.057 0.000 0.280 15 K C -0.409 176.153 176.600 -0.065 0.000 1.033 15 K CA -0.450 55.807 56.287 -0.050 0.000 0.946 15 K CB 0.670 33.170 32.500 0.000 0.000 1.005 15 K HN -0.029 nan 8.250 nan 0.000 0.469 16 A N 3.596 126.367 122.820 -0.083 0.000 2.289 16 A HA 0.351 4.705 4.320 0.057 0.000 0.298 16 A C -0.722 176.968 177.584 0.176 0.000 1.208 16 A CA -0.730 51.279 52.037 -0.046 0.000 0.845 16 A CB 0.670 19.518 19.000 -0.253 0.000 1.125 16 A HN 0.493 nan 8.150 nan 0.000 0.517 17 V N 4.208 124.272 119.914 0.250 0.000 2.364 17 V HA 0.175 4.329 4.120 0.057 0.000 0.272 17 V C 0.225 176.410 176.094 0.152 0.000 1.036 17 V CA -0.595 61.847 62.300 0.236 0.000 0.880 17 V CB 0.708 32.687 31.823 0.261 0.000 0.991 17 V HN 0.810 nan 8.190 nan 0.000 0.460 18 L N 5.725 126.931 121.223 -0.027 0.000 2.513 18 L HA 0.154 4.528 4.340 0.057 0.000 0.272 18 L C 0.711 177.386 176.870 -0.324 0.000 1.187 18 L CA 0.956 55.466 54.840 -0.550 0.000 0.895 18 L CB 0.147 41.951 42.059 -0.425 0.000 1.147 18 L HN 0.607 nan 8.230 nan 0.000 0.483 19 L N 2.940 123.910 121.223 -0.421 0.000 2.349 19 L HA 0.317 4.691 4.340 0.057 0.000 0.200 19 L C 0.220 176.999 176.870 -0.152 0.000 1.064 19 L CA 0.092 54.808 54.840 -0.207 0.000 0.821 19 L CB -0.047 41.894 42.059 -0.197 0.000 1.027 19 L HN 0.548 nan 8.230 nan 0.000 0.476 20 K N 0.043 120.280 120.400 -0.272 0.000 2.569 20 K HA 0.690 5.044 4.320 0.057 0.000 0.259 20 K C -1.855 174.595 176.600 -0.250 0.000 0.932 20 K CA -0.046 56.159 56.287 -0.137 0.000 0.833 20 K CB 2.103 34.656 32.500 0.088 0.000 1.340 20 K HN 0.024 nan 8.250 nan 0.000 0.429 21 A N 1.728 124.423 122.820 -0.208 0.000 2.449 21 A HA 0.926 5.280 4.320 0.057 0.000 0.302 21 A C -1.482 175.860 177.584 -0.404 0.000 1.048 21 A CA -0.286 51.529 52.037 -0.370 0.000 0.708 21 A CB 1.716 20.463 19.000 -0.422 0.000 1.274 21 A HN 0.798 nan 8.150 nan 0.000 0.410 22 A N 0.998 123.498 122.820 -0.533 0.000 2.386 22 A HA 0.844 5.198 4.320 0.057 0.000 0.311 22 A C -1.477 175.773 177.584 -0.557 0.000 1.068 22 A CA -0.391 51.413 52.037 -0.389 0.000 0.743 22 A CB 0.795 19.707 19.000 -0.147 0.000 1.258 22 A HN 0.883 nan 8.150 nan 0.000 0.429 23 Y N 0.210 120.523 120.300 0.022 0.000 2.512 23 Y HA 0.588 5.172 4.550 0.055 0.000 0.348 23 Y C -0.452 175.482 175.900 0.058 0.000 0.990 23 Y CA -0.845 57.278 58.100 0.039 0.000 1.033 23 Y CB 2.357 40.828 38.460 0.019 0.000 1.259 23 Y HN 0.598 nan 8.280 nan 0.000 0.461 24 D N 1.743 122.298 120.400 0.258 0.000 2.375 24 D HA 0.268 4.942 4.640 0.057 0.000 0.259 24 D C -0.352 176.140 176.300 0.320 0.000 1.235 24 D CA -0.245 53.882 54.000 0.211 0.000 0.924 24 D CB 1.285 42.152 40.800 0.112 0.000 1.143 24 D HN 0.410 nan 8.370 nan 0.000 0.529 25 V N 1.524 121.610 119.914 0.287 0.000 3.177 25 V HA 0.162 4.316 4.120 0.057 0.000 0.342 25 V C 1.654 177.983 176.094 0.392 0.000 1.379 25 V CA 0.436 62.964 62.300 0.379 0.000 1.191 25 V CB -0.319 31.543 31.823 0.064 0.000 1.167 25 V HN 0.385 nan 8.190 nan 0.000 0.471 26 S N 1.490 117.359 115.700 0.281 0.000 2.423 26 S HA -0.172 4.332 4.470 0.057 0.000 0.231 26 S C 1.948 176.665 174.600 0.195 0.000 1.014 26 S CA 1.471 59.795 58.200 0.207 0.000 0.965 26 S CB -0.659 62.628 63.200 0.145 0.000 0.785 26 S HN 0.967 nan 8.310 nan 0.000 0.495 27 S N 0.148 115.968 115.700 0.199 0.000 2.522 27 S HA 0.244 4.748 4.470 0.057 0.000 0.227 27 S C 0.246 174.814 174.600 -0.052 0.000 0.986 27 S CA -0.476 57.756 58.200 0.054 0.000 0.929 27 S CB -0.713 62.490 63.200 0.005 0.000 0.769 27 S HN 0.423 nan 8.310 nan 0.000 0.529 28 F N 2.510 122.523 119.950 0.104 0.000 2.370 28 F HA 0.474 5.034 4.527 0.055 0.000 0.324 28 F C 1.120 176.939 175.800 0.032 0.000 1.116 28 F CA -0.858 57.166 58.000 0.040 0.000 1.123 28 F CB 0.646 39.635 39.000 -0.019 0.000 1.238 28 F HN -0.094 nan 8.300 nan 0.000 0.536 29 S N 2.207 118.017 115.700 0.183 0.000 2.560 29 S HA -0.035 4.469 4.470 0.057 0.000 0.284 29 S C 1.009 175.697 174.600 0.146 0.000 1.327 29 S CA -0.527 57.774 58.200 0.170 0.000 1.055 29 S CB 0.076 63.386 63.200 0.182 0.000 0.868 29 S HN 0.623 nan 8.310 nan 0.000 0.506 30 F N 3.567 123.605 119.950 0.147 0.000 2.111 30 F HA -0.294 4.267 4.527 0.057 0.000 0.300 30 F C 1.575 177.454 175.800 0.131 0.000 1.088 30 F CA 2.119 60.200 58.000 0.135 0.000 1.243 30 F CB -0.481 38.612 39.000 0.156 0.000 0.996 30 F HN 0.755 nan 8.300 nan 0.000 0.483 31 F N 0.132 120.143 119.950 0.102 0.000 2.502 31 F HA 0.040 4.602 4.527 0.058 0.000 0.298 31 F C 1.886 177.717 175.800 0.051 0.000 1.111 31 F CA 0.841 58.858 58.000 0.029 0.000 1.445 31 F CB -1.021 38.105 39.000 0.210 0.000 1.081 31 F HN 0.106 nan 8.300 nan 0.000 0.558 32 Q N 0.430 119.862 119.800 -0.615 0.000 2.339 32 Q HA 0.078 4.452 4.340 0.057 0.000 0.205 32 Q C 2.139 177.914 176.000 -0.375 0.000 0.925 32 Q CA 0.263 55.805 55.803 -0.436 0.000 0.898 32 Q CB -0.032 28.447 28.738 -0.431 0.000 1.013 32 Q HN 0.450 nan 8.270 nan 0.000 0.504 33 R N 0.468 120.769 120.500 -0.333 0.000 2.113 33 R HA -0.183 4.191 4.340 0.057 0.000 0.244 33 R C 2.548 178.630 176.300 -0.364 0.000 1.142 33 R CA 1.771 57.687 56.100 -0.308 0.000 0.953 33 R CB -0.590 29.586 30.300 -0.207 0.000 0.860 33 R HN 0.142 nan 8.270 nan 0.000 0.438 34 S N 0.103 115.578 115.700 -0.376 0.000 2.368 34 S HA -0.131 4.373 4.470 0.057 0.000 0.225 34 S C 2.052 176.421 174.600 -0.384 0.000 1.030 34 S CA 1.760 59.747 58.200 -0.356 0.000 0.999 34 S CB -0.096 62.911 63.200 -0.322 0.000 0.844 34 S HN 0.238 nan 8.310 nan 0.000 0.459 35 S N 0.409 115.831 115.700 -0.464 0.000 2.387 35 S HA 0.016 4.520 4.470 0.057 0.000 0.226 35 S C 1.844 176.249 174.600 -0.325 0.000 1.026 35 S CA 1.167 59.086 58.200 -0.468 0.000 0.972 35 S CB -0.350 62.366 63.200 -0.807 0.000 0.814 35 S HN 0.443 nan 8.310 nan 0.000 0.477 36 V N 1.728 121.399 119.914 -0.405 0.000 2.427 36 V HA -0.181 3.973 4.120 0.057 0.000 0.248 36 V C 2.439 178.315 176.094 -0.363 0.000 1.051 36 V CA 1.508 63.529 62.300 -0.466 0.000 1.048 36 V CB -0.622 30.642 31.823 -0.933 0.000 0.666 36 V HN 0.467 nan 8.190 nan 0.000 0.456 37 Q N -0.344 119.204 119.800 -0.420 0.000 2.050 37 Q HA -0.236 4.138 4.340 0.057 0.000 0.202 37 Q C 2.362 178.124 176.000 -0.397 0.000 0.980 37 Q CA 1.850 57.312 55.803 -0.568 0.000 0.840 37 Q CB -0.111 28.161 28.738 -0.776 0.000 0.898 37 Q HN 0.696 nan 8.270 nan 0.000 0.424 38 E N -0.314 119.725 120.200 -0.268 0.000 2.077 38 E HA -0.172 4.212 4.350 0.057 0.000 0.193 38 E C 1.624 178.209 176.600 -0.025 0.000 0.989 38 E CA 0.751 57.069 56.400 -0.137 0.000 0.800 38 E CB -0.073 29.541 29.700 -0.144 0.000 0.746 38 E HN 0.246 nan 8.360 nan 0.000 0.452 39 F N 0.535 120.402 119.950 -0.138 0.000 2.325 39 F HA -0.071 4.488 4.527 0.054 0.000 0.299 39 F C 2.130 177.945 175.800 0.024 0.000 1.090 39 F CA 1.029 59.003 58.000 -0.044 0.000 1.392 39 F CB 0.153 39.095 39.000 -0.096 0.000 1.053 39 F HN -0.039 nan 8.300 nan 0.000 0.521 40 M N -1.191 118.461 119.600 0.087 0.000 2.288 40 M HA -0.136 4.378 4.480 0.057 0.000 0.266 40 M C 1.900 178.271 176.300 0.118 0.000 1.072 40 M CA 1.526 56.875 55.300 0.082 0.000 1.132 40 M CB -0.420 32.242 32.600 0.102 0.000 1.386 40 M HN -0.028 nan 8.290 nan 0.000 0.432 41 T N 0.476 115.124 114.554 0.157 0.000 2.737 41 T HA -0.134 4.250 4.350 0.057 0.000 0.265 41 T C 1.418 176.179 174.700 0.102 0.000 1.038 41 T CA 1.198 63.421 62.100 0.205 0.000 1.144 41 T CB -0.449 68.538 68.868 0.198 0.000 0.866 41 T HN 0.343 nan 8.240 nan 0.000 0.434 42 F N 2.284 122.139 119.950 -0.158 0.000 2.126 42 F HA -0.173 4.388 4.527 0.056 0.000 0.299 42 F C 2.361 177.952 175.800 -0.348 0.000 1.096 42 F CA 1.447 59.267 58.000 -0.300 0.000 1.255 42 F CB -0.832 37.860 39.000 -0.513 0.000 0.997 42 F HN 0.048 nan 8.300 nan 0.000 0.479 43 T N -0.532 113.791 114.554 -0.384 0.000 2.777 43 T HA -0.151 4.233 4.350 0.057 0.000 0.266 43 T C 2.178 176.671 174.700 -0.344 0.000 1.040 43 T CA 1.612 63.479 62.100 -0.388 0.000 1.141 43 T CB -0.462 68.322 68.868 -0.140 0.000 0.868 43 T HN 0.256 nan 8.240 nan 0.000 0.444 44 S N 1.114 116.682 115.700 -0.219 0.000 2.368 44 S HA -0.144 4.360 4.470 0.057 0.000 0.225 44 S C 2.142 176.371 174.600 -0.619 0.000 1.030 44 S CA 1.066 59.127 58.200 -0.231 0.000 0.999 44 S CB -0.329 62.912 63.200 0.068 0.000 0.844 44 S HN 0.536 nan 8.310 nan 0.000 0.459 45 Q N 0.403 119.821 119.800 -0.638 0.000 2.050 45 Q HA -0.127 4.247 4.340 0.057 0.000 0.202 45 Q C 2.206 177.798 176.000 -0.679 0.000 0.980 45 Q CA 1.287 56.568 55.803 -0.870 0.000 0.840 45 Q CB -0.230 28.287 28.738 -0.369 0.000 0.898 45 Q HN 0.428 nan 8.270 nan 0.000 0.424 46 L N 0.493 121.336 121.223 -0.633 0.000 2.141 46 L HA -0.104 4.270 4.340 0.057 0.000 0.209 46 L C 1.938 178.553 176.870 -0.425 0.000 1.094 46 L CA 1.459 55.969 54.840 -0.549 0.000 0.763 46 L CB -0.205 41.440 42.059 -0.690 0.000 0.908 46 L HN 0.317 nan 8.230 nan 0.000 0.437 47 I N -2.026 118.297 120.570 -0.411 0.000 2.353 47 I HA -0.214 3.990 4.170 0.057 0.000 0.248 47 I C 2.249 178.187 176.117 -0.298 0.000 1.119 47 I CA 0.710 61.822 61.300 -0.313 0.000 1.417 47 I CB -0.309 37.546 38.000 -0.243 0.000 1.078 47 I HN 0.036 nan 8.210 nan 0.000 0.421 48 V N 0.800 120.473 119.914 -0.402 0.000 2.358 48 V HA -0.259 3.895 4.120 0.057 0.000 0.246 48 V C 2.324 178.238 176.094 -0.300 0.000 1.047 48 V CA 1.883 63.961 62.300 -0.371 0.000 1.035 48 V CB -0.589 30.896 31.823 -0.563 0.000 0.658 48 V HN 0.420 nan 8.190 nan 0.000 0.452 49 E N -0.249 119.755 120.200 -0.326 0.000 2.153 49 E HA -0.155 4.229 4.350 0.057 0.000 0.194 49 E C 2.124 178.607 176.600 -0.195 0.000 0.988 49 E CA 0.707 56.958 56.400 -0.249 0.000 0.811 49 E CB -0.025 29.524 29.700 -0.252 0.000 0.746 49 E HN 0.362 nan 8.360 nan 0.000 0.466 50 R N 0.196 120.572 120.500 -0.207 0.000 2.317 50 R HA 0.230 4.604 4.340 0.057 0.000 0.208 50 R C 0.140 176.359 176.300 -0.135 0.000 0.914 50 R CA 0.092 56.091 56.100 -0.169 0.000 1.060 50 R CB 0.510 30.689 30.300 -0.202 0.000 1.015 50 R HN -0.088 nan 8.270 nan 0.000 0.498 51 S N 0.480 116.103 115.700 -0.127 0.000 2.565 51 S HA 0.639 5.143 4.470 0.057 0.000 0.290 51 S C -0.150 174.419 174.600 -0.052 0.000 1.150 51 S CA -0.663 57.499 58.200 -0.063 0.000 1.058 51 S CB 2.156 65.327 63.200 -0.047 0.000 1.032 51 S HN 0.309 nan 8.310 nan 0.000 0.510 52 A N 2.879 125.692 122.820 -0.013 0.000 2.371 52 A HA 0.374 4.728 4.320 0.057 0.000 0.257 52 A C 0.158 177.736 177.584 -0.010 0.000 1.089 52 A CA -0.481 51.548 52.037 -0.014 0.000 0.794 52 A CB 0.111 19.114 19.000 0.005 0.000 1.029 52 A HN 0.779 nan 8.150 nan 0.000 0.488 53 K N 0.567 120.953 120.400 -0.023 0.000 2.436 53 K HA 0.319 4.673 4.320 0.057 0.000 0.275 53 K C 1.040 177.651 176.600 0.018 0.000 0.999 53 K CA 1.021 57.295 56.287 -0.021 0.000 0.980 53 K CB 0.221 32.706 32.500 -0.026 0.000 0.919 53 K HN 1.496 nan 8.250 nan 0.000 0.484 54 G N 1.273 110.096 108.800 0.039 0.000 2.147 54 G HA2 -0.277 3.717 3.960 0.057 0.000 0.244 54 G HA3 -0.277 3.717 3.960 0.057 0.000 0.244 54 G C -0.107 174.887 174.900 0.156 0.000 1.005 54 G CA 0.507 45.675 45.100 0.113 0.000 0.713 54 G HN 0.698 nan 8.290 nan 0.000 0.515 55 S N -1.234 114.566 115.700 0.166 0.000 2.536 55 S HA 0.854 5.358 4.470 0.057 0.000 0.298 55 S C -0.322 174.410 174.600 0.219 0.000 1.083 55 S CA -0.934 57.350 58.200 0.140 0.000 0.995 55 S CB 2.385 65.635 63.200 0.082 0.000 1.058 55 S HN 0.490 nan 8.310 nan 0.000 0.488 56 R N 0.781 121.338 120.500 0.094 0.000 2.514 56 R HA 0.828 5.202 4.340 0.057 0.000 0.301 56 R C -0.690 175.668 176.300 0.097 0.000 0.962 56 R CA -0.548 55.601 56.100 0.082 0.000 0.882 56 R CB 2.031 32.137 30.300 -0.324 0.000 1.143 56 R HN 0.905 nan 8.270 nan 0.000 0.452 57 A N 1.328 124.317 122.820 0.283 0.000 2.539 57 A HA 0.661 5.015 4.320 0.057 0.000 0.296 57 A C -1.089 176.738 177.584 0.404 0.000 1.073 57 A CA -0.673 51.531 52.037 0.278 0.000 0.700 57 A CB 2.175 21.339 19.000 0.273 0.000 1.296 57 A HN 0.546 nan 8.150 nan 0.000 0.405 58 S N 0.232 116.119 115.700 0.311 0.000 2.519 58 S HA 0.574 5.078 4.470 0.057 0.000 0.309 58 S C -0.768 173.913 174.600 0.134 0.000 1.100 58 S CA -0.442 57.877 58.200 0.198 0.000 1.059 58 S CB 1.450 64.803 63.200 0.255 0.000 1.008 58 S HN 0.718 nan 8.310 nan 0.000 0.478 59 V N 4.054 123.999 119.914 0.052 0.000 2.328 59 V HA 0.402 4.556 4.120 0.057 0.000 0.278 59 V C 0.206 176.325 176.094 0.042 0.000 1.021 59 V CA -0.770 61.578 62.300 0.081 0.000 0.838 59 V CB 1.118 32.958 31.823 0.027 0.000 0.999 59 V HN 0.722 nan 8.190 nan 0.000 0.447 60 K N 3.001 123.446 120.400 0.075 0.000 2.205 60 K HA 0.395 4.749 4.320 0.057 0.000 0.279 60 K C 0.167 176.824 176.600 0.095 0.000 1.027 60 K CA -0.200 56.133 56.287 0.076 0.000 0.932 60 K CB 1.371 33.914 32.500 0.072 0.000 1.032 60 K HN 0.752 nan 8.250 nan 0.000 0.466 61 E N 1.759 122.031 120.200 0.121 0.000 3.034 61 E HA 0.081 4.465 4.350 0.057 0.000 0.237 61 E C 0.444 177.122 176.600 0.130 0.000 1.117 61 E CA 0.379 56.862 56.400 0.140 0.000 0.969 61 E CB 0.309 30.118 29.700 0.182 0.000 2.998 61 E HN 0.563 nan 8.360 nan 0.000 0.581 62 Q N 0.440 120.346 119.800 0.177 0.000 2.790 62 Q HA 0.122 4.496 4.340 0.057 0.000 0.390 62 Q C 1.472 177.460 176.000 -0.020 0.000 1.110 62 Q CA 0.940 56.794 55.803 0.086 0.000 0.493 62 Q CB -0.699 28.111 28.738 0.121 0.000 4.965 62 Q HN 0.413 nan 8.270 nan 0.000 0.328 63 E N -0.471 119.596 120.200 -0.222 0.000 2.476 63 E HA 0.083 4.467 4.350 0.057 0.000 0.191 63 E C -0.384 176.033 176.600 -0.304 0.000 1.064 63 E CA 0.080 56.308 56.400 -0.288 0.000 0.866 63 E CB -0.139 29.342 29.700 -0.365 0.000 0.952 63 E HN 0.187 nan 8.360 nan 0.000 0.492 64 Y N 0.311 120.650 120.300 0.065 0.000 2.453 64 Y HA 0.521 5.107 4.550 0.061 0.000 0.326 64 Y C -0.330 175.600 175.900 0.051 0.000 1.186 64 Y CA -1.587 56.559 58.100 0.078 0.000 1.200 64 Y CB 1.005 39.494 38.460 0.047 0.000 1.247 64 Y HN -0.025 nan 8.280 nan 0.000 0.482 65 L N 1.816 123.162 121.223 0.204 0.000 2.439 65 L HA 0.518 4.892 4.340 0.057 0.000 0.270 65 L C -1.545 175.211 176.870 -0.191 0.000 0.972 65 L CA -0.787 54.039 54.840 -0.022 0.000 0.836 65 L CB 1.230 43.272 42.059 -0.028 0.000 1.255 65 L HN 0.762 nan 8.230 nan 0.000 0.404 66 C N 3.897 123.064 119.300 -0.221 0.000 2.239 66 C HA 0.519 5.013 4.460 0.057 0.000 0.325 66 C C -0.072 174.743 174.990 -0.291 0.000 1.231 66 C CA -0.893 58.008 59.018 -0.195 0.000 1.652 66 C CB -0.556 27.139 27.740 -0.076 0.000 2.284 66 C HN 0.570 nan 8.230 nan 0.000 0.499 67 H N 1.588 120.613 119.070 -0.076 0.000 2.517 67 H HA 0.558 5.136 4.556 0.037 0.000 0.317 67 H C -0.321 174.931 175.328 -0.127 0.000 1.080 67 H CA -0.082 55.849 56.048 -0.195 0.000 1.301 67 H CB 1.769 31.121 29.762 -0.685 0.000 1.425 67 H HN 0.485 nan 8.280 nan 0.000 0.471 68 V N 5.324 125.338 119.914 0.166 0.000 2.680 68 V HA 0.318 4.472 4.120 0.057 0.000 0.309 68 V C -1.727 174.600 176.094 0.389 0.000 1.052 68 V CA -0.702 61.700 62.300 0.170 0.000 0.908 68 V CB 2.244 34.108 31.823 0.069 0.000 1.001 68 V HN 0.680 nan 8.190 nan 0.000 0.431 69 Y N 5.649 126.027 120.300 0.129 0.000 2.349 69 Y HA 0.640 5.225 4.550 0.059 0.000 0.324 69 Y C -0.919 174.997 175.900 0.026 0.000 1.005 69 Y CA -1.336 56.842 58.100 0.129 0.000 1.240 69 Y CB 1.671 40.232 38.460 0.168 0.000 1.117 69 Y HN 0.408 nan 8.280 nan 0.000 0.463 70 V N 7.866 127.784 119.914 0.006 0.000 2.348 70 V HA 0.469 4.623 4.120 0.057 0.000 0.270 70 V C 0.361 176.261 176.094 -0.324 0.000 1.037 70 V CA -0.640 61.546 62.300 -0.191 0.000 0.872 70 V CB 0.385 32.151 31.823 -0.095 0.000 1.002 70 V HN 0.669 nan 8.190 nan 0.000 0.464 71 R N 2.627 122.796 120.500 -0.552 0.000 2.649 71 R HA 0.210 4.584 4.340 0.057 0.000 0.270 71 R C 1.509 177.729 176.300 -0.133 0.000 1.105 71 R CA 0.237 56.070 56.100 -0.445 0.000 1.193 71 R CB 0.404 30.433 30.300 -0.450 0.000 1.120 71 R HN 0.776 nan 8.270 nan 0.000 0.561 72 S N -0.151 115.529 115.700 -0.033 0.000 2.515 72 S HA -0.117 4.387 4.470 0.057 0.000 0.231 72 S C 0.994 175.617 174.600 0.037 0.000 0.987 72 S CA 1.078 59.286 58.200 0.013 0.000 0.936 72 S CB -0.171 63.051 63.200 0.038 0.000 0.766 72 S HN 0.758 nan 8.310 nan 0.000 0.528 73 D N 0.424 120.860 120.400 0.061 0.000 2.339 73 D HA 0.172 4.846 4.640 0.057 0.000 0.217 73 D C 0.426 176.873 176.300 0.246 0.000 1.050 73 D CA 0.497 54.588 54.000 0.152 0.000 0.856 73 D CB -0.329 40.594 40.800 0.204 0.000 0.922 73 D HN 0.269 nan 8.370 nan 0.000 0.518 74 S N -1.704 114.062 115.700 0.111 0.000 2.931 74 S HA -0.206 4.299 4.470 0.057 0.000 0.271 74 S C -0.002 174.605 174.600 0.012 0.000 1.309 74 S CA 0.194 58.430 58.200 0.060 0.000 1.181 74 S CB -1.826 61.467 63.200 0.155 0.000 1.435 74 S HN 0.415 nan 8.310 nan 0.000 0.670 75 L N 2.138 123.327 121.223 -0.057 0.000 2.305 75 L HA 0.728 5.102 4.340 0.057 0.000 0.281 75 L C 0.149 176.823 176.870 -0.327 0.000 1.085 75 L CA 0.675 55.309 54.840 -0.344 0.000 0.813 75 L CB 0.789 42.541 42.059 -0.511 0.000 1.157 75 L HN 0.359 nan 8.230 nan 0.000 0.436 76 A N 3.290 125.928 122.820 -0.304 0.000 2.401 76 A HA 0.886 5.240 4.320 0.057 0.000 0.310 76 A C -0.355 177.117 177.584 -0.187 0.000 1.075 76 A CA -0.065 51.833 52.037 -0.231 0.000 0.746 76 A CB 1.465 20.365 19.000 -0.167 0.000 1.277 76 A HN 0.811 nan 8.150 nan 0.000 0.425 77 G N -0.166 108.558 108.800 -0.125 0.000 2.495 77 G HA2 0.587 4.581 3.960 0.057 0.000 0.318 77 G HA3 0.587 4.581 3.960 0.057 0.000 0.318 77 G C -1.391 173.498 174.900 -0.018 0.000 1.257 77 G CA -0.485 44.562 45.100 -0.089 0.000 0.962 77 G HN 0.972 nan 8.290 nan 0.000 0.483 78 V N 1.692 121.602 119.914 -0.007 0.000 2.531 78 V HA 0.585 4.739 4.120 0.057 0.000 0.301 78 V C -0.487 175.586 176.094 -0.034 0.000 1.034 78 V CA -0.932 61.362 62.300 -0.009 0.000 0.865 78 V CB 1.572 33.399 31.823 0.006 0.000 0.995 78 V HN 0.626 nan 8.190 nan 0.000 0.424 79 V N 6.928 126.815 119.914 -0.044 0.000 2.448 79 V HA 0.604 4.758 4.120 0.057 0.000 0.295 79 V C -0.468 175.638 176.094 0.019 0.000 1.025 79 V CA -0.348 61.926 62.300 -0.043 0.000 0.859 79 V CB 1.534 33.291 31.823 -0.110 0.000 0.988 79 V HN 0.767 nan 8.190 nan 0.000 0.431 80 I N 7.187 127.786 120.570 0.048 0.000 2.321 80 I HA 0.751 4.955 4.170 0.057 0.000 0.291 80 I C 0.393 176.651 176.117 0.235 0.000 0.998 80 I CA -0.002 61.369 61.300 0.117 0.000 1.227 80 I CB 1.450 39.507 38.000 0.096 0.000 1.368 80 I HN 0.779 nan 8.210 nan 0.000 0.466 81 A N 5.380 128.369 122.820 0.281 0.000 2.483 81 A HA 0.586 4.940 4.320 0.057 0.000 0.286 81 A C -1.050 176.845 177.584 0.519 0.000 1.207 81 A CA -0.758 51.458 52.037 0.298 0.000 0.764 81 A CB 1.105 20.136 19.000 0.051 0.000 1.341 81 A HN 0.557 nan 8.150 nan 0.000 0.428 82 D N 0.830 121.508 120.400 0.463 0.000 2.341 82 D HA 0.247 4.921 4.640 0.057 0.000 0.245 82 D C 1.565 178.031 176.300 0.276 0.000 1.106 82 D CA 0.856 55.074 54.000 0.363 0.000 0.905 82 D CB 1.436 42.401 40.800 0.275 0.000 1.202 82 D HN 0.558 nan 8.370 nan 0.000 0.426 83 S N 1.855 117.661 115.700 0.178 0.000 2.402 83 S HA -0.267 4.237 4.470 0.057 0.000 0.233 83 S C 1.297 176.005 174.600 0.180 0.000 1.030 83 S CA 1.278 59.576 58.200 0.164 0.000 1.003 83 S CB -0.316 62.938 63.200 0.090 0.000 0.813 83 S HN 0.534 nan 8.310 nan 0.000 0.477 84 E N 0.271 120.566 120.200 0.157 0.000 2.274 84 E HA 0.068 4.453 4.350 0.057 0.000 0.194 84 E C 0.476 177.165 176.600 0.149 0.000 0.996 84 E CA 0.151 56.626 56.400 0.126 0.000 0.840 84 E CB -0.678 29.073 29.700 0.085 0.000 0.772 84 E HN 0.745 nan 8.360 nan 0.000 0.491 85 Y N 3.698 124.056 120.300 0.097 0.000 2.632 85 Y HA 0.056 4.635 4.550 0.048 0.000 0.329 85 Y C -1.921 174.027 175.900 0.080 0.000 1.174 85 Y CA -2.701 55.450 58.100 0.085 0.000 1.469 85 Y CB 0.499 39.020 38.460 0.102 0.000 1.242 85 Y HN -0.024 nan 8.280 nan 0.000 0.540 86 P HA -0.013 nan 4.420 nan 0.000 0.265 86 P C 0.106 177.401 177.300 -0.009 0.000 1.222 86 P CA 0.393 63.422 63.100 -0.118 0.000 0.767 86 P CB 1.263 32.836 31.700 -0.213 0.000 0.801 87 S N 3.955 119.692 115.700 0.062 0.000 2.400 87 S HA -0.194 4.310 4.470 0.057 0.000 0.232 87 S C 1.740 176.396 174.600 0.093 0.000 1.025 87 S CA 1.300 59.494 58.200 -0.011 0.000 0.993 87 S CB -0.383 62.947 63.200 0.218 0.000 0.808 87 S HN 0.474 nan 8.310 nan 0.000 0.478 88 R N 1.480 122.043 120.500 0.106 0.000 2.096 88 R HA -0.090 4.285 4.340 0.057 0.000 0.240 88 R C 2.458 178.827 176.300 0.115 0.000 1.139 88 R CA 1.502 57.669 56.100 0.112 0.000 0.952 88 R CB -1.468 28.860 30.300 0.048 0.000 0.854 88 R HN 0.522 nan 8.270 nan 0.000 0.436 89 V N -1.475 118.485 119.914 0.077 0.000 2.719 89 V HA 0.101 4.255 4.120 0.057 0.000 0.252 89 V C 2.058 178.269 176.094 0.196 0.000 1.065 89 V CA 1.430 63.819 62.300 0.148 0.000 1.086 89 V CB -0.550 31.338 31.823 0.108 0.000 0.700 89 V HN 0.279 nan 8.190 nan 0.000 0.467 90 A N 0.309 123.186 122.820 0.095 0.000 1.898 90 A HA -0.020 4.334 4.320 0.057 0.000 0.216 90 A C 1.909 179.315 177.584 -0.296 0.000 1.181 90 A CA 1.962 53.911 52.037 -0.146 0.000 0.620 90 A CB -0.887 17.788 19.000 -0.542 0.000 0.819 90 A HN 0.571 nan 8.150 nan 0.000 0.442 91 F N 0.569 120.454 119.950 -0.107 0.000 2.234 91 F HA -0.084 4.468 4.527 0.041 0.000 0.299 91 F C 2.701 178.459 175.800 -0.070 0.000 1.087 91 F CA 1.623 59.570 58.000 -0.088 0.000 1.340 91 F CB -0.947 37.987 39.000 -0.110 0.000 1.031 91 F HN 0.116 nan 8.300 nan 0.000 0.500 92 T N 0.851 115.479 114.554 0.123 0.000 2.684 92 T HA -0.228 4.156 4.350 0.057 0.000 0.267 92 T C 2.041 176.733 174.700 -0.014 0.000 1.036 92 T CA 1.514 63.667 62.100 0.088 0.000 1.148 92 T CB -0.628 68.332 68.868 0.153 0.000 0.863 92 T HN 0.150 nan 8.240 nan 0.000 0.436 93 L N 1.028 122.145 121.223 -0.176 0.000 2.012 93 L HA -0.037 4.337 4.340 0.057 0.000 0.210 93 L C 2.168 178.861 176.870 -0.295 0.000 1.073 93 L CA 1.706 56.224 54.840 -0.536 0.000 0.748 93 L CB -0.759 40.827 42.059 -0.788 0.000 0.891 93 L HN 0.266 nan 8.230 nan 0.000 0.431 94 L N -0.787 120.343 121.223 -0.156 0.000 2.093 94 L HA -0.183 4.191 4.340 0.057 0.000 0.208 94 L C 2.577 179.483 176.870 0.059 0.000 1.085 94 L CA 1.347 56.163 54.840 -0.041 0.000 0.755 94 L CB -0.596 41.493 42.059 0.050 0.000 0.904 94 L HN 0.347 nan 8.230 nan 0.000 0.435 95 E N 0.646 120.900 120.200 0.091 0.000 2.077 95 E HA -0.248 4.136 4.350 0.057 0.000 0.193 95 E C 2.209 178.845 176.600 0.060 0.000 0.989 95 E CA 1.371 57.847 56.400 0.127 0.000 0.800 95 E CB -0.004 29.747 29.700 0.085 0.000 0.746 95 E HN 0.111 nan 8.360 nan 0.000 0.452 96 K N 0.230 120.622 120.400 -0.013 0.000 2.062 96 K HA -0.077 4.277 4.320 0.057 0.000 0.205 96 K C 2.135 178.680 176.600 -0.091 0.000 1.051 96 K CA 1.400 57.662 56.287 -0.042 0.000 0.941 96 K CB -0.247 32.213 32.500 -0.067 0.000 0.719 96 K HN 0.250 nan 8.250 nan 0.000 0.440 97 V N -0.520 119.295 119.914 -0.164 0.000 2.379 97 V HA -0.130 4.024 4.120 0.057 0.000 0.245 97 V C 2.293 178.359 176.094 -0.048 0.000 1.044 97 V CA 1.095 63.316 62.300 -0.133 0.000 1.036 97 V CB -0.605 31.127 31.823 -0.151 0.000 0.664 97 V HN 0.147 nan 8.190 nan 0.000 0.453 98 L N 0.751 121.933 121.223 -0.068 0.000 2.131 98 L HA -0.113 4.261 4.340 0.057 0.000 0.210 98 L C 2.505 179.396 176.870 0.036 0.000 1.092 98 L CA 2.193 56.989 54.840 -0.073 0.000 0.759 98 L CB -0.809 41.190 42.059 -0.099 0.000 0.903 98 L HN 0.468 nan 8.230 nan 0.000 0.435 99 D N 0.291 120.728 120.400 0.062 0.000 2.078 99 D HA -0.269 4.405 4.640 0.057 0.000 0.193 99 D C 2.139 178.508 176.300 0.115 0.000 0.990 99 D CA 1.436 55.492 54.000 0.094 0.000 0.827 99 D CB 0.088 40.940 40.800 0.085 0.000 0.975 99 D HN 0.254 nan 8.370 nan 0.000 0.451 100 E N -1.429 118.845 120.200 0.124 0.000 2.153 100 E HA -0.183 4.201 4.350 0.057 0.000 0.194 100 E C 1.929 178.640 176.600 0.185 0.000 0.988 100 E CA 0.559 57.072 56.400 0.188 0.000 0.811 100 E CB -0.279 29.579 29.700 0.265 0.000 0.746 100 E HN 0.407 nan 8.360 nan 0.000 0.466 101 F N 1.248 121.117 119.950 -0.135 0.000 2.113 101 F HA -0.194 4.368 4.527 0.059 0.000 0.297 101 F C 2.616 178.363 175.800 -0.088 0.000 1.103 101 F CA 1.871 59.616 58.000 -0.425 0.000 1.248 101 F CB -0.378 38.223 39.000 -0.665 0.000 0.999 101 F HN 0.079 nan 8.300 nan 0.000 0.475 102 S N -0.400 115.455 115.700 0.258 0.000 2.442 102 S HA -0.180 4.324 4.470 0.057 0.000 0.236 102 S C 1.844 176.552 174.600 0.181 0.000 1.007 102 S CA 1.102 59.525 58.200 0.372 0.000 0.965 102 S CB -0.603 62.841 63.200 0.407 0.000 0.773 102 S HN 0.472 nan 8.310 nan 0.000 0.504 103 K N 0.686 121.154 120.400 0.113 0.000 2.167 103 K HA 0.082 4.436 4.320 0.057 0.000 0.203 103 K C 2.539 179.166 176.600 0.045 0.000 1.052 103 K CA 1.132 57.465 56.287 0.077 0.000 0.956 103 K CB -0.074 32.479 32.500 0.089 0.000 0.735 103 K HN 0.514 nan 8.250 nan 0.000 0.451 104 Q N -0.052 119.760 119.800 0.019 0.000 2.226 104 Q HA 0.060 4.434 4.340 0.057 0.000 0.199 104 Q C -0.028 175.925 176.000 -0.079 0.000 0.945 104 Q CA 0.484 56.288 55.803 0.001 0.000 0.861 104 Q CB 0.787 29.580 28.738 0.093 0.000 0.953 104 Q HN -0.018 nan 8.270 nan 0.000 0.490 105 V N 2.368 122.154 119.914 -0.213 0.000 2.328 105 V HA 0.127 4.281 4.120 0.057 0.000 0.278 105 V C -0.701 175.411 176.094 0.030 0.000 1.021 105 V CA -0.712 61.471 62.300 -0.195 0.000 0.838 105 V CB 1.097 32.536 31.823 -0.641 0.000 0.999 105 V HN 0.144 nan 8.190 nan 0.000 0.447 106 D N 3.480 123.837 120.400 -0.072 0.000 2.455 106 D HA 0.066 4.740 4.640 0.057 0.000 0.241 106 D C 1.635 177.607 176.300 -0.545 0.000 1.138 106 D CA -0.131 53.739 54.000 -0.216 0.000 0.877 106 D CB 0.818 41.511 40.800 -0.177 0.000 1.187 106 D HN 0.627 nan 8.370 nan 0.000 0.451 107 R N 3.488 123.369 120.500 -1.031 0.000 2.303 107 R HA -0.134 4.241 4.340 0.057 0.000 0.225 107 R C 1.863 177.605 176.300 -0.930 0.000 1.114 107 R CA 0.830 55.791 56.100 -1.897 0.000 1.007 107 R CB -0.513 28.764 30.300 -1.704 0.000 0.861 107 R HN 0.579 nan 8.270 nan 0.000 0.471 108 I N 1.549 121.809 120.570 -0.518 0.000 2.614 108 I HA -0.185 4.019 4.170 0.057 0.000 0.258 108 I C 0.780 176.769 176.117 -0.212 0.000 1.189 108 I CA 1.333 62.455 61.300 -0.297 0.000 1.462 108 I CB 0.070 37.952 38.000 -0.198 0.000 1.092 108 I HN 0.136 nan 8.210 nan 0.000 0.442 109 D N -0.369 119.923 120.400 -0.179 0.000 2.348 109 D HA -0.105 4.569 4.640 0.057 0.000 0.211 109 D C 1.665 178.025 176.300 0.100 0.000 0.998 109 D CA 0.492 54.477 54.000 -0.027 0.000 0.873 109 D CB -0.086 40.727 40.800 0.021 0.000 0.925 109 D HN 0.423 nan 8.370 nan 0.000 0.524 110 W N 1.187 122.382 121.300 -0.175 0.000 2.379 110 W HA 0.013 4.708 4.660 0.059 0.000 0.307 110 W C -0.669 175.570 176.519 -0.467 0.000 1.200 110 W CA 0.317 57.523 57.345 -0.232 0.000 1.297 110 W CB -2.243 27.090 29.460 -0.212 0.000 1.140 110 W HN 0.145 nan 8.180 nan 0.000 0.507 111 P HA -0.117 nan 4.420 nan 0.000 0.221 111 P C 1.354 178.578 177.300 -0.126 0.000 1.150 111 P CA 1.954 64.713 63.100 -0.570 0.000 0.800 111 P CB -0.168 31.280 31.700 -0.421 0.000 0.787 112 V N -5.193 114.676 119.914 -0.075 0.000 3.176 112 V HA 0.538 4.692 4.120 0.057 0.000 0.332 112 V C 0.743 176.837 176.094 0.001 0.000 1.414 112 V CA -0.271 62.020 62.300 -0.016 0.000 1.133 112 V CB -0.248 31.563 31.823 -0.020 0.000 1.088 112 V HN -0.074 nan 8.190 nan 0.000 0.473 113 G N 0.979 109.789 108.800 0.016 0.000 2.572 113 G HA2 0.602 4.596 3.960 0.057 0.000 0.261 113 G HA3 0.602 4.596 3.960 0.057 0.000 0.261 113 G C -0.203 174.706 174.900 0.014 0.000 1.197 113 G CA 0.463 45.578 45.100 0.025 0.000 0.870 113 G HN 1.047 nan 8.290 nan 0.000 0.548 114 S N 0.299 115.995 115.700 -0.007 0.000 2.596 114 S HA 0.565 5.069 4.470 0.057 0.000 0.270 114 S C -2.451 172.132 174.600 -0.029 0.000 1.155 114 S CA -1.097 57.091 58.200 -0.020 0.000 0.827 114 S CB 2.002 65.197 63.200 -0.010 0.000 1.130 114 S HN 0.204 nan 8.310 nan 0.000 0.467 115 P HA -0.073 nan 4.420 nan 0.000 0.216 115 P C 1.550 178.847 177.300 -0.006 0.000 1.150 115 P CA 2.235 65.326 63.100 -0.015 0.000 0.843 115 P CB -0.228 31.466 31.700 -0.010 0.000 0.787 116 A N -0.717 122.100 122.820 -0.005 0.000 2.019 116 A HA -0.153 4.201 4.320 0.057 0.000 0.219 116 A C 2.059 179.629 177.584 -0.023 0.000 1.164 116 A CA 2.351 54.394 52.037 0.009 0.000 0.644 116 A CB -1.665 17.344 19.000 0.015 0.000 0.805 116 A HN 0.372 nan 8.150 nan 0.000 0.449 117 T N -3.856 110.647 114.554 -0.085 0.000 3.040 117 T HA 0.392 4.776 4.350 0.057 0.000 0.250 117 T C 0.384 174.847 174.700 -0.396 0.000 1.058 117 T CA -0.226 61.769 62.100 -0.175 0.000 0.988 117 T CB 0.024 68.842 68.868 -0.083 0.000 0.993 117 T HN 0.097 nan 8.240 nan 0.000 0.519 118 I N 2.970 123.360 120.570 -0.300 0.000 2.336 118 I HA 0.322 4.526 4.170 0.057 0.000 0.292 118 I C -0.686 175.276 176.117 -0.258 0.000 0.991 118 I CA -0.824 60.329 61.300 -0.245 0.000 1.227 118 I CB 0.833 38.837 38.000 0.007 0.000 1.366 118 I HN 0.322 nan 8.210 nan 0.000 0.466 119 H N 6.796 125.905 119.070 0.065 0.000 2.661 119 H HA 0.387 4.978 4.556 0.057 0.000 0.290 119 H C -1.174 174.226 175.328 0.120 0.000 1.082 119 H CA -0.371 55.718 56.048 0.069 0.000 1.234 119 H CB 0.672 30.453 29.762 0.032 0.000 1.387 119 H HN 0.495 nan 8.280 nan 0.000 0.476 120 Y N 2.309 122.662 120.300 0.088 0.000 2.298 120 Y HA 0.128 4.711 4.550 0.056 0.000 0.322 120 Y C 0.181 176.134 175.900 0.089 0.000 1.138 120 Y CA -0.673 57.467 58.100 0.067 0.000 1.127 120 Y CB 1.513 40.017 38.460 0.073 0.000 1.178 120 Y HN 0.655 nan 8.280 nan 0.000 0.428 121 T N 0.578 114.964 114.554 -0.279 0.000 3.069 121 T HA 0.256 4.640 4.350 0.057 0.000 0.252 121 T C 1.503 176.008 174.700 -0.324 0.000 1.053 121 T CA 0.551 62.531 62.100 -0.200 0.000 0.964 121 T CB 0.516 69.312 68.868 -0.120 0.000 1.005 121 T HN 0.581 nan 8.240 nan 0.000 0.532 122 A N 1.179 123.596 122.820 -0.671 0.000 2.119 122 A HA 0.285 4.639 4.320 0.057 0.000 0.217 122 A C 2.067 179.462 177.584 -0.316 0.000 1.153 122 A CA 0.487 52.195 52.037 -0.548 0.000 0.692 122 A CB -0.695 17.956 19.000 -0.581 0.000 0.799 122 A HN 0.417 nan 8.150 nan 0.000 0.458 123 L N 0.242 121.410 121.223 -0.093 0.000 2.083 123 L HA -0.165 4.209 4.340 0.057 0.000 0.209 123 L C 1.752 178.637 176.870 0.025 0.000 1.083 123 L CA 1.966 56.892 54.840 0.144 0.000 0.752 123 L CB -0.521 41.649 42.059 0.186 0.000 0.899 123 L HN 0.414 nan 8.230 nan 0.000 0.433 124 D N -1.215 119.160 120.400 -0.040 0.000 2.219 124 D HA -0.121 4.553 4.640 0.057 0.000 0.205 124 D C 1.951 178.223 176.300 -0.047 0.000 0.970 124 D CA 1.270 55.250 54.000 -0.034 0.000 0.851 124 D CB 0.079 40.862 40.800 -0.028 0.000 0.943 124 D HN 0.498 nan 8.370 nan 0.000 0.488 125 G N 0.524 109.246 108.800 -0.129 0.000 2.394 125 G HA2 -0.214 3.780 3.960 0.057 0.000 0.215 125 G HA3 -0.214 3.780 3.960 0.057 0.000 0.215 125 G C 1.434 176.272 174.900 -0.103 0.000 1.165 125 G CA 0.428 45.430 45.100 -0.164 0.000 0.784 125 G HN 0.321 nan 8.290 nan 0.000 0.535 126 H N -0.201 118.909 119.070 0.067 0.000 2.357 126 H HA -0.005 4.585 4.556 0.057 0.000 0.301 126 H C 2.527 177.942 175.328 0.145 0.000 1.082 126 H CA 1.199 57.325 56.048 0.130 0.000 1.342 126 H CB -0.523 29.274 29.762 0.058 0.000 1.389 126 H HN 0.287 nan 8.280 nan 0.000 0.511 127 L N 0.518 121.837 121.223 0.159 0.000 2.046 127 L HA -0.151 4.223 4.340 0.057 0.000 0.208 127 L C 2.692 179.624 176.870 0.103 0.000 1.077 127 L CA 1.774 56.666 54.840 0.087 0.000 0.747 127 L CB -0.696 41.376 42.059 0.020 0.000 0.896 127 L HN 0.117 nan 8.230 nan 0.000 0.432 128 S N -0.824 114.925 115.700 0.081 0.000 2.368 128 S HA -0.221 4.283 4.470 0.057 0.000 0.224 128 S C 2.330 176.981 174.600 0.086 0.000 1.029 128 S CA 1.239 59.477 58.200 0.063 0.000 0.988 128 S CB -0.387 62.833 63.200 0.032 0.000 0.838 128 S HN 0.547 nan 8.310 nan 0.000 0.462 129 R N -1.233 119.343 120.500 0.125 0.000 2.115 129 R HA -0.017 4.357 4.340 0.057 0.000 0.226 129 R C 1.253 177.606 176.300 0.088 0.000 1.100 129 R CA 1.230 57.392 56.100 0.104 0.000 0.980 129 R CB -0.276 30.107 30.300 0.138 0.000 0.875 129 R HN 0.518 nan 8.270 nan 0.000 0.445 130 Y N 0.751 121.103 120.300 0.086 0.000 2.490 130 Y HA 0.045 4.626 4.550 0.052 0.000 0.281 130 Y C 2.044 178.043 175.900 0.165 0.000 1.174 130 Y CA 0.249 58.426 58.100 0.128 0.000 1.295 130 Y CB 0.334 38.868 38.460 0.124 0.000 1.062 130 Y HN 0.039 nan 8.280 nan 0.000 0.522 131 Q N 0.244 120.157 119.800 0.188 0.000 2.181 131 Q HA -0.199 4.175 4.340 0.057 0.000 0.205 131 Q C 0.402 176.498 176.000 0.159 0.000 0.980 131 Q CA 1.083 56.971 55.803 0.142 0.000 0.862 131 Q CB -0.416 28.360 28.738 0.064 0.000 0.905 131 Q HN 0.510 nan 8.270 nan 0.000 0.429 132 N N 0.813 119.566 118.700 0.088 0.000 2.546 132 N HA 0.104 4.878 4.740 0.057 0.000 0.238 132 N C -2.158 173.338 175.510 -0.023 0.000 0.984 132 N CA -1.754 51.315 53.050 0.031 0.000 0.935 132 N CB 1.425 39.907 38.487 -0.007 0.000 1.122 132 N HN -0.217 nan 8.380 nan 0.000 0.510 133 P HA -0.154 nan 4.420 nan 0.000 0.218 133 P C 1.112 178.331 177.300 -0.135 0.000 1.146 133 P CA 0.972 64.004 63.100 -0.113 0.000 0.813 133 P CB 0.198 31.755 31.700 -0.239 0.000 0.778 134 R N 0.085 120.523 120.500 -0.104 0.000 2.120 134 R HA -0.131 4.243 4.340 0.057 0.000 0.234 134 R C 1.132 177.368 176.300 -0.106 0.000 1.123 134 R CA 1.223 57.270 56.100 -0.088 0.000 0.975 134 R CB -0.284 29.979 30.300 -0.061 0.000 0.866 134 R HN 0.129 nan 8.270 nan 0.000 0.446 135 E N -0.129 119.985 120.200 -0.144 0.000 2.335 135 E HA 0.176 4.561 4.350 0.057 0.000 0.191 135 E C -0.894 175.516 176.600 -0.316 0.000 1.077 135 E CA -0.166 56.133 56.400 -0.170 0.000 1.010 135 E CB 0.826 30.448 29.700 -0.130 0.000 1.141 135 E HN 0.310 nan 8.360 nan 0.000 0.452 136 A N 1.828 124.434 122.820 -0.356 0.000 2.488 136 A HA 0.111 4.465 4.320 0.057 0.000 0.249 136 A C -0.301 177.208 177.584 -0.124 0.000 1.083 136 A CA -0.556 51.216 52.037 -0.442 0.000 0.768 136 A CB -0.107 18.796 19.000 -0.162 0.000 1.017 136 A HN 0.343 nan 8.150 nan 0.000 0.496 137 D N 2.993 123.399 120.400 0.010 0.000 2.382 137 D HA 0.350 5.024 4.640 0.057 0.000 0.259 137 D C -2.363 173.995 176.300 0.096 0.000 1.224 137 D CA -0.974 53.078 54.000 0.086 0.000 0.894 137 D CB 0.378 41.267 40.800 0.149 0.000 1.127 137 D HN 0.241 nan 8.370 nan 0.000 0.487 138 P HA 0.194 nan 4.420 nan 0.000 0.284 138 P C -1.208 176.122 177.300 0.049 0.000 1.432 138 P CA -0.735 62.395 63.100 0.049 0.000 0.929 138 P CB 1.025 32.740 31.700 0.025 0.000 1.158 139 M N 3.042 122.677 119.600 0.057 0.000 2.069 139 M HA 0.240 4.754 4.480 0.057 0.000 0.349 139 M C 0.930 177.252 176.300 0.035 0.000 1.194 139 M CA 0.128 55.456 55.300 0.046 0.000 1.081 139 M CB 0.236 32.868 32.600 0.052 0.000 1.500 139 M HN 0.085 nan 8.290 nan 0.000 0.438 140 S N 2.936 118.652 115.700 0.027 0.000 2.423 140 S HA -0.072 4.432 4.470 0.057 0.000 0.231 140 S C 1.424 176.034 174.600 0.016 0.000 1.014 140 S CA 1.178 59.390 58.200 0.019 0.000 0.965 140 S CB -0.022 63.187 63.200 0.014 0.000 0.785 140 S HN 0.709 nan 8.310 nan 0.000 0.495 141 K N 1.173 121.585 120.400 0.019 0.000 2.148 141 K HA -0.022 4.332 4.320 0.057 0.000 0.204 141 K C 1.980 178.588 176.600 0.013 0.000 1.050 141 K CA 1.102 57.399 56.287 0.016 0.000 0.942 141 K CB -0.423 32.090 32.500 0.020 0.000 0.724 141 K HN 0.440 nan 8.250 nan 0.000 0.446 142 V N -1.806 118.119 119.914 0.018 0.000 3.052 142 V HA -0.052 4.102 4.120 0.057 0.000 0.254 142 V C 2.081 178.175 176.094 0.000 0.000 1.100 142 V CA 0.811 63.118 62.300 0.011 0.000 1.112 142 V CB -0.200 31.637 31.823 0.023 0.000 0.738 142 V HN 0.071 nan 8.190 nan 0.000 0.469 143 Q N 1.487 121.292 119.800 0.009 0.000 2.079 143 Q HA 0.054 4.428 4.340 0.057 0.000 0.200 143 Q C 2.221 178.217 176.000 -0.008 0.000 0.974 143 Q CA 2.349 58.155 55.803 0.004 0.000 0.840 143 Q CB -0.658 28.088 28.738 0.013 0.000 0.898 143 Q HN 0.728 nan 8.270 nan 0.000 0.430 144 A N 0.039 122.855 122.820 -0.006 0.000 2.015 144 A HA -0.178 4.177 4.320 0.057 0.000 0.219 144 A C 1.947 179.519 177.584 -0.020 0.000 1.163 144 A CA 1.496 53.526 52.037 -0.011 0.000 0.646 144 A CB -0.545 18.451 19.000 -0.005 0.000 0.806 144 A HN 0.554 nan 8.150 nan 0.000 0.448 145 E N -0.081 120.106 120.200 -0.021 0.000 2.072 145 E HA -0.093 4.291 4.350 0.057 0.000 0.190 145 E C 1.860 178.423 176.600 -0.062 0.000 0.982 145 E CA 0.753 57.133 56.400 -0.034 0.000 0.803 145 E CB -0.154 29.531 29.700 -0.024 0.000 0.755 145 E HN 0.617 nan 8.360 nan 0.000 0.453 146 L N 0.967 122.150 121.223 -0.066 0.000 2.093 146 L HA -0.158 4.216 4.340 0.057 0.000 0.208 146 L C 2.007 178.821 176.870 -0.094 0.000 1.085 146 L CA 0.921 55.700 54.840 -0.102 0.000 0.755 146 L CB -0.320 41.693 42.059 -0.078 0.000 0.904 146 L HN 0.126 nan 8.230 nan 0.000 0.435 147 D N 0.303 120.668 120.400 -0.058 0.000 2.149 147 D HA -0.169 4.505 4.640 0.057 0.000 0.198 147 D C 1.635 177.902 176.300 -0.054 0.000 0.990 147 D CA 1.158 55.128 54.000 -0.048 0.000 0.839 147 D CB 0.017 40.799 40.800 -0.030 0.000 0.948 147 D HN 0.391 nan 8.370 nan 0.000 0.460 148 E N -0.429 119.738 120.200 -0.055 0.000 2.444 148 E HA 0.067 4.451 4.350 0.057 0.000 0.191 148 E C -0.065 176.492 176.600 -0.071 0.000 1.041 148 E CA 0.070 56.439 56.400 -0.052 0.000 0.883 148 E CB 0.566 30.243 29.700 -0.038 0.000 1.024 148 E HN -0.029 nan 8.360 nan 0.000 0.470 149 T N 2.243 116.735 114.554 -0.102 0.000 2.767 149 T HA 0.165 4.549 4.350 0.057 0.000 0.284 149 T C -0.195 174.409 174.700 -0.159 0.000 0.973 149 T CA -0.686 61.330 62.100 -0.141 0.000 0.996 149 T CB 0.814 69.562 68.868 -0.200 0.000 0.927 149 T HN 0.106 nan 8.240 nan 0.000 0.456 150 K N 3.899 124.216 120.400 -0.137 0.000 2.144 150 K HA 0.612 4.966 4.320 0.057 0.000 0.270 150 K C -0.793 175.700 176.600 -0.178 0.000 1.005 150 K CA -0.623 55.586 56.287 -0.130 0.000 0.932 150 K CB 1.013 33.462 32.500 -0.085 0.000 1.021 150 K HN 0.437 nan 8.250 nan 0.000 0.462 151 I N 2.795 123.266 120.570 -0.166 0.000 2.509 151 I HA 0.295 4.499 4.170 0.057 0.000 0.293 151 I C -0.422 175.645 176.117 -0.084 0.000 1.020 151 I CA -1.184 60.011 61.300 -0.173 0.000 1.088 151 I CB 1.879 39.745 38.000 -0.224 0.000 1.267 151 I HN 0.537 nan 8.210 nan 0.000 0.430 152 I N 6.283 126.818 120.570 -0.057 0.000 2.371 152 I HA 0.238 4.442 4.170 0.057 0.000 0.290 152 I C -0.343 175.697 176.117 -0.128 0.000 1.028 152 I CA -0.237 60.999 61.300 -0.107 0.000 1.345 152 I CB 0.629 38.563 38.000 -0.111 0.000 1.407 152 I HN 0.258 nan 8.210 nan 0.000 0.501 153 L N 6.788 127.906 121.223 -0.176 0.000 2.264 153 L HA 0.364 4.738 4.340 0.057 0.000 0.289 153 L C -0.283 176.426 176.870 -0.268 0.000 1.044 153 L CA -0.521 54.245 54.840 -0.123 0.000 0.807 153 L CB 0.345 42.379 42.059 -0.042 0.000 1.192 153 L HN 0.533 nan 8.230 nan 0.000 0.425 154 H N 3.819 122.908 119.070 0.031 0.000 2.504 154 H HA 0.212 4.802 4.556 0.056 0.000 0.322 154 H C 0.195 175.539 175.328 0.026 0.000 1.055 154 H CA -0.533 55.528 56.048 0.022 0.000 1.231 154 H CB 1.593 31.362 29.762 0.012 0.000 1.417 154 H HN 0.556 nan 8.280 nan 0.000 0.472 155 N N 1.560 120.329 118.700 0.116 0.000 2.331 155 N HA -0.065 4.709 4.740 0.057 0.000 0.180 155 N C 0.739 176.302 175.510 0.088 0.000 1.019 155 N CA 0.855 53.954 53.050 0.082 0.000 0.881 155 N CB 0.566 39.086 38.487 0.056 0.000 0.972 155 N HN 0.631 nan 8.380 nan 0.000 0.435 156 T N -3.513 111.100 114.554 0.099 0.000 2.865 156 T HA 0.351 4.735 4.350 0.057 0.000 0.294 156 T C 0.843 175.586 174.700 0.072 0.000 1.119 156 T CA -0.705 61.447 62.100 0.085 0.000 1.007 156 T CB 1.772 70.684 68.868 0.073 0.000 1.225 156 T HN -0.274 nan 8.240 nan 0.000 0.515 157 M N 0.610 120.246 119.600 0.061 0.000 2.296 157 M HA 0.114 4.628 4.480 0.057 0.000 0.265 157 M C 1.850 178.152 176.300 0.003 0.000 1.064 157 M CA 1.504 56.815 55.300 0.019 0.000 1.109 157 M CB -1.095 31.538 32.600 0.055 0.000 1.396 157 M HN 0.819 nan 8.290 nan 0.000 0.430 158 E N -1.430 118.792 120.200 0.037 0.000 2.160 158 E HA -0.203 4.181 4.350 0.057 0.000 0.195 158 E C 1.978 178.591 176.600 0.022 0.000 0.991 158 E CA 1.439 57.859 56.400 0.032 0.000 0.810 158 E CB -0.321 29.407 29.700 0.048 0.000 0.742 158 E HN 0.491 nan 8.360 nan 0.000 0.466 159 S N 0.027 115.752 115.700 0.041 0.000 2.442 159 S HA -0.067 4.437 4.470 0.057 0.000 0.236 159 S C 1.733 176.337 174.600 0.006 0.000 1.007 159 S CA 0.673 58.927 58.200 0.090 0.000 0.965 159 S CB 0.025 63.365 63.200 0.233 0.000 0.773 159 S HN 0.181 nan 8.310 nan 0.000 0.504 160 L N 0.609 121.745 121.223 -0.145 0.000 2.307 160 L HA 0.293 4.667 4.340 0.057 0.000 0.211 160 L C 0.640 177.429 176.870 -0.134 0.000 1.099 160 L CA 0.144 54.832 54.840 -0.253 0.000 0.816 160 L CB -0.081 41.772 42.059 -0.344 0.000 0.952 160 L HN 0.234 nan 8.230 nan 0.000 0.455 161 L N -0.761 120.413 121.223 -0.082 0.000 2.454 161 L HA 0.220 4.594 4.340 0.057 0.000 0.256 161 L C 0.616 177.467 176.870 -0.032 0.000 1.136 161 L CA -0.893 53.912 54.840 -0.058 0.000 0.804 161 L CB 0.338 42.375 42.059 -0.036 0.000 1.181 161 L HN -0.023 nan 8.230 nan 0.000 0.469 162 E N 0.159 120.343 120.200 -0.027 0.000 2.397 162 E HA 0.007 4.391 4.350 0.057 0.000 0.254 162 E C 0.690 177.288 176.600 -0.003 0.000 1.231 162 E CA -0.238 56.153 56.400 -0.014 0.000 0.954 162 E CB 0.523 30.214 29.700 -0.016 0.000 1.024 162 E HN 0.346 nan 8.360 nan 0.000 0.481 163 R N 0.647 121.148 120.500 0.001 0.000 2.092 163 R HA -0.047 4.327 4.340 0.057 0.000 0.231 163 R C 1.607 177.912 176.300 0.008 0.000 1.119 163 R CA 1.619 57.723 56.100 0.007 0.000 0.970 163 R CB -0.675 29.629 30.300 0.007 0.000 0.864 163 R HN 0.560 nan 8.270 nan 0.000 0.440 164 G N -0.262 108.542 108.800 0.006 0.000 3.518 164 G HA2 0.081 4.075 3.960 0.057 0.000 0.273 164 G HA3 0.081 4.075 3.960 0.057 0.000 0.273 164 G C -0.635 174.270 174.900 0.009 0.000 1.199 164 G CA -0.292 44.812 45.100 0.008 0.000 0.899 164 G HN 0.210 nan 8.290 nan 0.000 0.533 165 E N 0.974 121.179 120.200 0.009 0.000 2.165 165 E HA 0.295 4.679 4.350 0.057 0.000 0.266 165 E C -0.424 176.190 176.600 0.023 0.000 0.889 165 E CA -0.652 55.755 56.400 0.010 0.000 0.756 165 E CB 1.526 31.224 29.700 -0.003 0.000 1.131 165 E HN -0.065 nan 8.360 nan 0.000 0.411 166 K N 3.038 123.459 120.400 0.034 0.000 2.138 166 K HA 0.253 4.607 4.320 0.057 0.000 0.263 166 K C 0.978 177.619 176.600 0.069 0.000 0.965 166 K CA -0.438 55.882 56.287 0.055 0.000 0.868 166 K CB 1.638 34.175 32.500 0.062 0.000 1.083 166 K HN 0.526 nan 8.250 nan 0.000 0.443 167 L N 1.803 123.087 121.223 0.102 0.000 2.191 167 L HA -0.215 4.159 4.340 0.057 0.000 0.212 167 L C 0.795 177.726 176.870 0.102 0.000 1.103 167 L CA 1.510 56.426 54.840 0.126 0.000 0.769 167 L CB 0.100 42.281 42.059 0.202 0.000 0.908 167 L HN 0.572 nan 8.230 nan 0.000 0.438 168 D N -0.060 120.428 120.400 0.148 0.000 2.144 168 D HA -0.178 4.496 4.640 0.057 0.000 0.200 168 D C 1.676 178.006 176.300 0.049 0.000 0.978 168 D CA 1.124 55.216 54.000 0.153 0.000 0.833 168 D CB -0.081 40.836 40.800 0.195 0.000 0.961 168 D HN 0.332 nan 8.370 nan 0.000 0.470 169 D N -0.141 120.285 120.400 0.044 0.000 2.149 169 D HA -0.020 4.654 4.640 0.057 0.000 0.201 169 D C 2.244 178.550 176.300 0.009 0.000 0.972 169 D CA 0.322 54.336 54.000 0.023 0.000 0.835 169 D CB -0.156 40.659 40.800 0.025 0.000 0.966 169 D HN 0.196 nan 8.370 nan 0.000 0.476 170 L N -0.075 121.165 121.223 0.029 0.000 2.093 170 L HA -0.095 4.279 4.340 0.057 0.000 0.208 170 L C 2.392 179.288 176.870 0.042 0.000 1.085 170 L CA 0.441 55.327 54.840 0.077 0.000 0.755 170 L CB -0.278 41.859 42.059 0.130 0.000 0.904 170 L HN -0.056 nan 8.230 nan 0.000 0.435 171 V N -0.986 118.842 119.914 -0.143 0.000 2.307 171 V HA -0.263 3.891 4.120 0.057 0.000 0.245 171 V C 2.607 178.521 176.094 -0.299 0.000 1.045 171 V CA 1.959 63.951 62.300 -0.513 0.000 1.024 171 V CB -0.281 31.073 31.823 -0.782 0.000 0.651 171 V HN 0.358 nan 8.190 nan 0.000 0.449 172 S N -0.492 115.124 115.700 -0.140 0.000 2.359 172 S HA -0.178 4.326 4.470 0.057 0.000 0.224 172 S C 1.894 176.458 174.600 -0.060 0.000 1.035 172 S CA 1.308 59.467 58.200 -0.067 0.000 1.018 172 S CB -0.211 62.980 63.200 -0.016 0.000 0.876 172 S HN 0.447 nan 8.310 nan 0.000 0.448 173 K N 1.345 121.718 120.400 -0.045 0.000 2.426 173 K HA 0.255 4.609 4.320 0.057 0.000 0.193 173 K C 0.741 177.329 176.600 -0.019 0.000 1.028 173 K CA -0.031 56.243 56.287 -0.022 0.000 1.047 173 K CB -0.134 32.364 32.500 -0.003 0.000 0.821 173 K HN 0.188 nan 8.250 nan 0.000 0.513 174 S N 2.401 118.074 115.700 -0.046 0.000 2.558 174 S HA -0.052 4.452 4.470 0.057 0.000 0.288 174 S C 1.251 175.838 174.600 -0.021 0.000 1.318 174 S CA -0.061 58.130 58.200 -0.014 0.000 1.056 174 S CB 0.622 63.730 63.200 -0.152 0.000 0.853 174 S HN 0.311 nan 8.310 nan 0.000 0.505 175 E N 3.999 124.209 120.200 0.017 0.000 2.431 175 E HA 0.024 4.408 4.350 0.057 0.000 0.200 175 E C 1.398 178.004 176.600 0.009 0.000 0.995 175 E CA 0.501 56.905 56.400 0.006 0.000 0.915 175 E CB -0.425 29.284 29.700 0.014 0.000 0.930 175 E HN 0.480 nan 8.360 nan 0.000 0.496 176 V N 1.251 121.187 119.914 0.036 0.000 2.951 176 V HA 0.088 4.242 4.120 0.057 0.000 0.255 176 V C 1.408 177.490 176.094 -0.020 0.000 1.088 176 V CA 0.585 62.910 62.300 0.042 0.000 1.109 176 V CB -0.298 31.600 31.823 0.125 0.000 0.724 176 V HN 0.134 nan 8.190 nan 0.000 0.471 177 L N 0.762 121.935 121.223 -0.082 0.000 2.289 177 L HA 0.623 4.997 4.340 0.057 0.000 0.285 177 L C 0.920 177.724 176.870 -0.110 0.000 1.049 177 L CA -0.223 54.529 54.840 -0.148 0.000 0.804 177 L CB 1.128 43.007 42.059 -0.300 0.000 1.195 177 L HN 0.236 nan 8.230 nan 0.000 0.428 178 G N 0.301 109.038 108.800 -0.106 0.000 2.616 178 G HA2 0.249 4.243 3.960 0.057 0.000 0.268 178 G HA3 0.249 4.243 3.960 0.057 0.000 0.268 178 G C 1.067 175.920 174.900 -0.079 0.000 1.213 178 G CA 0.225 45.272 45.100 -0.088 0.000 0.926 178 G HN 0.741 nan 8.290 nan 0.000 0.523 179 T N -2.403 112.119 114.554 -0.053 0.000 2.833 179 T HA -0.200 4.184 4.350 0.057 0.000 0.269 179 T C 1.991 176.686 174.700 -0.009 0.000 1.054 179 T CA 1.746 63.831 62.100 -0.025 0.000 1.135 179 T CB -0.286 68.577 68.868 -0.009 0.000 0.869 179 T HN 0.532 nan 8.240 nan 0.000 0.466 180 Q N 0.736 120.508 119.800 -0.047 0.000 2.046 180 Q HA -0.099 4.275 4.340 0.057 0.000 0.200 180 Q C 2.591 178.520 176.000 -0.119 0.000 0.975 180 Q CA 1.568 57.334 55.803 -0.062 0.000 0.836 180 Q CB -0.285 28.342 28.738 -0.185 0.000 0.896 180 Q HN 0.564 nan 8.270 nan 0.000 0.428 181 S N 0.543 116.125 115.700 -0.196 0.000 2.359 181 S HA -0.163 4.341 4.470 0.057 0.000 0.224 181 S C 1.745 176.373 174.600 0.048 0.000 1.035 181 S CA 1.512 59.629 58.200 -0.139 0.000 1.018 181 S CB -0.083 63.043 63.200 -0.123 0.000 0.876 181 S HN 0.327 nan 8.310 nan 0.000 0.448 182 K N 1.068 121.481 120.400 0.021 0.000 2.057 182 K HA -0.012 4.342 4.320 0.057 0.000 0.207 182 K C 2.376 179.069 176.600 0.155 0.000 1.049 182 K CA 1.142 57.463 56.287 0.057 0.000 0.931 182 K CB -0.303 32.191 32.500 -0.010 0.000 0.714 182 K HN 0.329 nan 8.250 nan 0.000 0.440 183 A N 1.014 123.928 122.820 0.156 0.000 1.858 183 A HA -0.147 4.207 4.320 0.057 0.000 0.216 183 A C 2.004 179.724 177.584 0.227 0.000 1.190 183 A CA 1.254 53.399 52.037 0.180 0.000 0.617 183 A CB -0.946 18.168 19.000 0.189 0.000 0.827 183 A HN 0.242 nan 8.150 nan 0.000 0.443 184 F N -1.849 118.108 119.950 0.012 0.000 2.154 184 F HA -0.280 4.281 4.527 0.055 0.000 0.301 184 F C 2.288 178.058 175.800 -0.051 0.000 1.087 184 F CA 1.877 59.865 58.000 -0.019 0.000 1.274 184 F CB -0.361 38.609 39.000 -0.049 0.000 1.009 184 F HN 0.469 nan 8.300 nan 0.000 0.485 185 Y N 0.964 121.290 120.300 0.043 0.000 2.163 185 Y HA -0.254 4.329 4.550 0.055 0.000 0.288 185 Y C 2.465 178.338 175.900 -0.045 0.000 1.136 185 Y CA 1.946 59.994 58.100 -0.087 0.000 1.147 185 Y CB -0.380 38.050 38.460 -0.050 0.000 0.987 185 Y HN -0.089 nan 8.280 nan 0.000 0.509 186 K N -0.568 119.868 120.400 0.060 0.000 2.097 186 K HA -0.181 4.173 4.320 0.057 0.000 0.206 186 K C 2.207 178.746 176.600 -0.102 0.000 1.049 186 K CA 1.808 58.082 56.287 -0.021 0.000 0.933 186 K CB -0.355 32.190 32.500 0.074 0.000 0.717 186 K HN 0.486 nan 8.250 nan 0.000 0.442 187 T N -1.753 112.747 114.554 -0.090 0.000 2.942 187 T HA 0.086 4.470 4.350 0.057 0.000 0.265 187 T C 1.840 176.449 174.700 -0.150 0.000 1.062 187 T CA 0.808 62.840 62.100 -0.113 0.000 1.139 187 T CB -0.079 68.716 68.868 -0.123 0.000 0.883 187 T HN 0.221 nan 8.240 nan 0.000 0.468 188 A N 1.513 124.217 122.820 -0.193 0.000 2.014 188 A HA 0.106 4.460 4.320 0.057 0.000 0.218 188 A C 2.553 179.994 177.584 -0.239 0.000 1.163 188 A CA 0.625 52.539 52.037 -0.205 0.000 0.652 188 A CB -0.434 18.433 19.000 -0.221 0.000 0.808 188 A HN 0.384 nan 8.150 nan 0.000 0.449 189 R N 0.044 120.351 120.500 -0.322 0.000 2.119 189 R HA 0.009 4.383 4.340 0.057 0.000 0.222 189 R C 1.795 178.000 176.300 -0.158 0.000 1.088 189 R CA 1.174 57.100 56.100 -0.289 0.000 0.984 189 R CB -0.328 29.741 30.300 -0.386 0.000 0.884 189 R HN 0.559 nan 8.270 nan 0.000 0.447 190 K N 0.368 120.689 120.400 -0.132 0.000 2.031 190 K HA -0.132 4.222 4.320 0.057 0.000 0.205 190 K C 2.146 178.702 176.600 -0.073 0.000 1.049 190 K CA 1.098 57.334 56.287 -0.084 0.000 0.939 190 K CB 0.027 32.484 32.500 -0.071 0.000 0.717 190 K HN -0.078 nan 8.250 nan 0.000 0.438 191 Q N 0.594 120.345 119.800 -0.082 0.000 2.079 191 Q HA 0.037 4.412 4.340 0.057 0.000 0.200 191 Q C 0.448 176.415 176.000 -0.055 0.000 0.974 191 Q CA 1.255 57.019 55.803 -0.065 0.000 0.840 191 Q CB 0.110 28.807 28.738 -0.069 0.000 0.898 191 Q HN 0.250 nan 8.270 nan 0.000 0.430 192 N N 0.000 118.662 118.700 -0.064 0.000 1.763 192 N HA 0.000 4.774 4.740 0.057 0.000 0.220 192 N CA 0.000 53.021 53.050 -0.049 0.000 0.885 192 N CB 0.000 38.461 38.487 -0.044 0.000 1.341 192 N HN 0.000 nan 8.380 nan 0.000 0.667