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 3i1o_1_C DATA FIRST_RESID 1 DATA SEQUENCE GQKVHPNGIR LGIVKPWNST WFANTKEFAD NLDSDFKVRQ YLTKELAKAS DATA SEQUENCE VSRIVIERPA KSIRVTIHTA RPGIVIGKKG EDVEKLRKVV ADIAGVPAQI DATA SEQUENCE NIAEVRKPEL DAKLVADSIT SQLERRVMFR RAMKRAVQNA MRLGAKGIKV DATA SEQUENCE EVSGRLGGAE IARTEWYREG RVPLHTLRAD IDYNTSEAHT TYGVIGVKVW DATA SEQUENCE IFKGEI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.104 45.100 0.007 0.000 0.502 2 Q N 0.379 120.173 119.800 -0.010 0.000 2.028 2 Q HA -0.182 4.158 4.340 -0.000 0.000 0.213 2 Q C 0.499 176.485 176.000 -0.024 0.000 1.017 2 Q CA 1.360 57.151 55.803 -0.020 0.000 0.875 2 Q CB -0.196 28.520 28.738 -0.037 0.000 0.962 2 Q HN 0.399 nan 8.270 nan 0.000 0.413 3 K N 0.959 121.341 120.400 -0.031 0.000 2.211 3 K HA 0.380 4.700 4.320 -0.000 0.000 0.275 3 K C -0.854 175.729 176.600 -0.028 0.000 1.024 3 K CA -0.396 55.857 56.287 -0.057 0.000 0.887 3 K CB 2.254 34.702 32.500 -0.087 0.000 1.084 3 K HN -0.081 nan 8.250 nan 0.000 0.463 4 V N 3.668 123.555 119.914 -0.045 0.000 2.881 4 V HA -0.019 4.101 4.120 -0.000 0.000 0.303 4 V C 0.114 176.196 176.094 -0.019 0.000 1.070 4 V CA -0.363 61.932 62.300 -0.008 0.000 1.074 4 V CB 0.864 32.681 31.823 -0.009 0.000 1.012 4 V HN 0.762 nan 8.190 nan 0.000 0.482 5 H N 8.457 127.492 119.070 -0.057 0.000 3.191 5 H HA 0.105 4.661 4.556 -0.000 0.000 0.261 5 H C -1.488 173.773 175.328 -0.112 0.000 1.013 5 H CA -1.004 54.995 56.048 -0.081 0.000 1.457 5 H CB 1.200 30.959 29.762 -0.005 0.000 1.535 5 H HN 0.541 nan 8.280 nan 0.000 0.518 6 P HA -0.217 nan 4.420 nan 0.000 0.218 6 P C 1.039 178.247 177.300 -0.154 0.000 1.147 6 P CA 1.315 64.243 63.100 -0.286 0.000 0.827 6 P CB 0.544 32.033 31.700 -0.351 0.000 0.778 7 N N -0.122 118.503 118.700 -0.125 0.000 2.176 7 N HA -0.044 4.696 4.740 -0.000 0.000 0.187 7 N C 2.191 177.726 175.510 0.041 0.000 1.043 7 N CA 1.643 54.719 53.050 0.043 0.000 0.851 7 N CB -1.181 37.424 38.487 0.197 0.000 1.018 7 N HN -0.029 nan 8.380 nan 0.000 0.436 8 G N 0.971 109.881 108.800 0.184 0.000 2.513 8 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.219 8 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.219 8 G C 1.566 176.451 174.900 -0.024 0.000 1.160 8 G CA 1.119 46.232 45.100 0.021 0.000 0.767 8 G HN 0.376 nan 8.290 nan 0.000 0.571 9 I N 0.456 121.033 120.570 0.011 0.000 2.194 9 I HA -0.117 4.053 4.170 -0.000 0.000 0.246 9 I C 2.320 178.416 176.117 -0.035 0.000 1.093 9 I CA 1.198 62.492 61.300 -0.009 0.000 1.355 9 I CB 0.018 38.009 38.000 -0.015 0.000 1.046 9 I HN 0.041 nan 8.210 nan 0.000 0.413 10 R N -0.319 120.147 120.500 -0.057 0.000 2.480 10 R HA 0.190 4.530 4.340 -0.000 0.000 0.277 10 R C 1.586 177.800 176.300 -0.144 0.000 1.008 10 R CA -0.106 55.953 56.100 -0.068 0.000 1.090 10 R CB 0.076 30.350 30.300 -0.044 0.000 1.234 10 R HN 0.408 nan 8.270 nan 0.000 0.549 11 L N -0.681 120.401 121.223 -0.234 0.000 1.982 11 L HA -0.024 4.316 4.340 -0.000 0.000 0.206 11 L C 2.404 179.017 176.870 -0.429 0.000 1.078 11 L CA 1.564 56.080 54.840 -0.540 0.000 0.749 11 L CB -0.973 40.612 42.059 -0.791 0.000 0.894 11 L HN 0.339 nan 8.230 nan 0.000 0.436 12 G N 0.630 109.350 108.800 -0.134 0.000 2.562 12 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.223 12 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.223 12 G C 0.749 175.709 174.900 0.099 0.000 1.102 12 G CA 0.731 45.925 45.100 0.157 0.000 0.742 12 G HN 0.227 nan 8.290 nan 0.000 0.587 13 I N -0.160 120.414 120.570 0.007 0.000 2.447 13 I HA 0.288 4.458 4.170 -0.000 0.000 0.287 13 I C 0.524 176.638 176.117 -0.005 0.000 1.023 13 I CA -1.004 60.309 61.300 0.022 0.000 1.083 13 I CB 1.464 39.479 38.000 0.025 0.000 1.245 13 I HN -0.065 nan 8.210 nan 0.000 0.434 14 V N 3.866 123.789 119.914 0.016 0.000 5.117 14 V HA -0.283 3.837 4.120 -0.000 0.000 0.285 14 V C 0.148 176.231 176.094 -0.017 0.000 0.490 14 V CA 1.210 63.517 62.300 0.011 0.000 0.728 14 V CB -2.083 29.753 31.823 0.021 0.000 0.597 14 V HN 0.997 nan 8.190 nan 0.000 1.265 15 K N 0.015 120.386 120.400 -0.048 0.000 2.610 15 K HA 0.666 4.986 4.320 -0.000 0.000 0.278 15 K C -3.002 173.522 176.600 -0.127 0.000 0.964 15 K CA -0.957 55.275 56.287 -0.092 0.000 0.859 15 K CB 2.911 35.326 32.500 -0.141 0.000 1.434 15 K HN 0.127 nan 8.250 nan 0.000 0.410 16 P HA 0.374 nan 4.420 nan 0.000 0.289 16 P C -0.485 176.801 177.300 -0.024 0.000 1.293 16 P CA -0.723 62.406 63.100 0.048 0.000 0.897 16 P CB 0.884 32.633 31.700 0.080 0.000 1.166 17 W N 0.998 122.288 121.300 -0.017 0.000 1.833 17 W HA 0.175 4.835 4.660 -0.000 0.000 0.390 17 W C 1.191 177.685 176.519 -0.041 0.000 1.680 17 W CA -0.039 57.286 57.345 -0.034 0.000 1.828 17 W CB 0.315 29.736 29.460 -0.065 0.000 1.357 17 W HN 0.478 nan 8.180 nan 0.000 0.720 18 N N -1.226 117.601 118.700 0.210 0.000 2.297 18 N HA -0.015 4.725 4.740 -0.000 0.000 0.208 18 N C -0.255 175.283 175.510 0.048 0.000 1.176 18 N CA 0.054 53.164 53.050 0.101 0.000 0.882 18 N CB 0.473 39.004 38.487 0.073 0.000 1.134 18 N HN -0.025 nan 8.380 nan 0.000 0.489 19 S N 0.699 116.375 115.700 -0.040 0.000 2.891 19 S HA 0.075 4.545 4.470 -0.000 0.000 0.186 19 S C 0.393 174.648 174.600 -0.575 0.000 1.401 19 S CA -0.219 57.756 58.200 -0.376 0.000 1.035 19 S CB 0.807 63.659 63.200 -0.581 0.000 1.293 19 S HN 0.091 nan 8.310 nan 0.000 0.493 20 T N 3.644 118.056 114.554 -0.236 0.000 3.500 20 T HA 0.148 4.498 4.350 -0.000 0.000 0.244 20 T C 0.338 175.001 174.700 -0.061 0.000 0.962 20 T CA -0.522 61.489 62.100 -0.147 0.000 0.932 20 T CB -0.419 68.464 68.868 0.025 0.000 1.096 20 T HN 0.709 nan 8.240 nan 0.000 0.617 21 W N 0.006 121.316 121.300 0.016 0.000 2.941 21 W HA 0.695 5.355 4.660 -0.000 0.000 0.352 21 W C -1.150 175.453 176.519 0.140 0.000 1.368 21 W CA -1.714 55.660 57.345 0.049 0.000 1.232 21 W CB 0.415 29.877 29.460 0.003 0.000 1.586 21 W HN 0.082 nan 8.180 nan 0.000 0.649 22 F N 1.105 121.418 119.950 0.604 0.000 2.569 22 F HA 0.718 5.245 4.527 -0.000 0.000 0.312 22 F C -1.069 174.992 175.800 0.435 0.000 1.109 22 F CA -1.178 57.107 58.000 0.475 0.000 0.919 22 F CB 1.425 40.545 39.000 0.200 0.000 1.211 22 F HN 0.645 nan 8.300 nan 0.000 0.446 23 A N 4.877 127.427 122.820 -0.449 0.000 2.602 23 A HA 0.566 4.886 4.320 -0.000 0.000 0.290 23 A C -1.049 176.229 177.584 -0.511 0.000 1.114 23 A CA -1.000 50.696 52.037 -0.568 0.000 0.683 23 A CB 1.221 20.117 19.000 -0.173 0.000 1.281 23 A HN 0.764 nan 8.150 nan 0.000 0.416 24 N N -0.394 118.115 118.700 -0.318 0.000 2.370 24 N HA 0.229 4.969 4.740 -0.000 0.000 0.265 24 N C 0.566 176.061 175.510 -0.026 0.000 1.338 24 N CA 0.996 53.959 53.050 -0.144 0.000 0.913 24 N CB -0.103 38.333 38.487 -0.085 0.000 1.094 24 N HN 0.618 nan 8.380 nan 0.000 0.438 25 T N 0.561 115.109 114.554 -0.008 0.000 2.955 25 T HA 0.159 4.509 4.350 -0.000 0.000 0.251 25 T C 1.292 176.025 174.700 0.054 0.000 1.002 25 T CA 0.086 62.197 62.100 0.018 0.000 0.970 25 T CB 0.514 69.373 68.868 -0.015 0.000 1.091 25 T HN 0.190 nan 8.240 nan 0.000 0.495 26 K N 1.986 122.401 120.400 0.024 0.000 2.432 26 K HA 0.058 4.378 4.320 -0.000 0.000 0.196 26 K C 1.376 177.982 176.600 0.010 0.000 1.038 26 K CA 0.803 57.098 56.287 0.013 0.000 0.986 26 K CB 0.232 32.729 32.500 -0.005 0.000 0.782 26 K HN 0.548 nan 8.250 nan 0.000 0.485 27 E N -1.395 118.816 120.200 0.018 0.000 2.744 27 E HA 0.009 4.359 4.350 -0.000 0.000 0.210 27 E C 1.063 177.657 176.600 -0.010 0.000 0.950 27 E CA -0.298 56.088 56.400 -0.023 0.000 1.282 27 E CB -0.850 28.796 29.700 -0.091 0.000 1.123 27 E HN 0.041 nan 8.360 nan 0.000 0.544 28 F N 2.733 122.648 119.950 -0.059 0.000 2.269 28 F HA 0.065 4.592 4.527 -0.000 0.000 0.301 28 F C 2.179 178.019 175.800 0.067 0.000 1.082 28 F CA 1.532 59.543 58.000 0.018 0.000 1.360 28 F CB 0.168 39.211 39.000 0.071 0.000 1.041 28 F HN 0.176 nan 8.300 nan 0.000 0.512 29 A N -0.330 122.587 122.820 0.162 0.000 1.968 29 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 29 A C 1.734 179.323 177.584 0.009 0.000 1.169 29 A CA 1.923 54.024 52.037 0.106 0.000 0.638 29 A CB -0.722 18.341 19.000 0.104 0.000 0.812 29 A HN 0.407 nan 8.150 nan 0.000 0.446 30 D N -0.232 120.138 120.400 -0.050 0.000 2.120 30 D HA -0.062 4.578 4.640 -0.000 0.000 0.202 30 D C 1.601 177.788 176.300 -0.188 0.000 0.972 30 D CA 1.217 55.158 54.000 -0.097 0.000 0.837 30 D CB -0.451 40.287 40.800 -0.102 0.000 0.989 30 D HN 0.562 nan 8.370 nan 0.000 0.469 31 N N -0.004 118.505 118.700 -0.319 0.000 2.430 31 N HA -0.081 4.659 4.740 -0.000 0.000 0.186 31 N C 1.475 176.785 175.510 -0.333 0.000 1.032 31 N CA 0.234 52.962 53.050 -0.538 0.000 0.893 31 N CB 0.122 37.950 38.487 -1.099 0.000 0.957 31 N HN 0.136 nan 8.380 nan 0.000 0.442 32 L N 0.099 121.191 121.223 -0.219 0.000 2.084 32 L HA -0.098 4.242 4.340 -0.000 0.000 0.202 32 L C 2.036 178.784 176.870 -0.204 0.000 1.074 32 L CA 0.902 55.635 54.840 -0.179 0.000 0.757 32 L CB -0.313 41.767 42.059 0.035 0.000 0.918 32 L HN 0.105 nan 8.230 nan 0.000 0.444 33 D N -0.081 120.312 120.400 -0.012 0.000 2.092 33 D HA -0.199 4.441 4.640 -0.000 0.000 0.193 33 D C 2.344 178.633 176.300 -0.019 0.000 0.994 33 D CA 1.838 55.880 54.000 0.071 0.000 0.828 33 D CB 0.044 40.869 40.800 0.042 0.000 0.963 33 D HN 0.254 nan 8.370 nan 0.000 0.450 34 S N -0.360 115.281 115.700 -0.099 0.000 2.419 34 S HA -0.187 4.283 4.470 -0.000 0.000 0.233 34 S C 1.743 176.267 174.600 -0.127 0.000 1.016 34 S CA 1.589 59.723 58.200 -0.109 0.000 0.974 34 S CB -0.258 62.858 63.200 -0.139 0.000 0.786 34 S HN 0.100 nan 8.310 nan 0.000 0.492 35 D N 0.549 120.809 120.400 -0.234 0.000 2.117 35 D HA 0.024 4.664 4.640 -0.000 0.000 0.198 35 D C 1.125 177.267 176.300 -0.264 0.000 0.982 35 D CA 1.183 55.008 54.000 -0.291 0.000 0.828 35 D CB -0.220 40.312 40.800 -0.447 0.000 0.967 35 D HN 0.525 nan 8.370 nan 0.000 0.464 36 F N 0.154 120.130 119.950 0.043 0.000 2.743 36 F HA 0.168 4.695 4.527 -0.000 0.000 0.297 36 F C 2.071 177.883 175.800 0.021 0.000 1.131 36 F CA 0.224 58.244 58.000 0.034 0.000 1.426 36 F CB -0.061 38.955 39.000 0.025 0.000 1.116 36 F HN -0.191 nan 8.300 nan 0.000 0.583 37 K N 0.660 121.128 120.400 0.114 0.000 2.007 37 K HA -0.048 4.272 4.320 -0.000 0.000 0.206 37 K C 2.477 179.101 176.600 0.040 0.000 1.047 37 K CA 1.600 57.910 56.287 0.038 0.000 0.937 37 K CB -1.117 31.362 32.500 -0.035 0.000 0.718 37 K HN 0.291 nan 8.250 nan 0.000 0.438 38 V N -0.208 119.732 119.914 0.044 0.000 2.594 38 V HA -0.185 3.935 4.120 -0.000 0.000 0.253 38 V C 2.093 178.285 176.094 0.163 0.000 1.069 38 V CA 1.498 63.864 62.300 0.110 0.000 1.082 38 V CB -0.523 31.345 31.823 0.075 0.000 0.680 38 V HN 0.156 nan 8.190 nan 0.000 0.469 39 R N -0.253 120.333 120.500 0.143 0.000 2.153 39 R HA -0.016 4.324 4.340 -0.000 0.000 0.218 39 R C 2.323 178.719 176.300 0.159 0.000 1.072 39 R CA 1.211 57.404 56.100 0.155 0.000 0.990 39 R CB -0.271 30.142 30.300 0.188 0.000 0.889 39 R HN 0.536 nan 8.270 nan 0.000 0.452 40 Q N -0.834 119.065 119.800 0.165 0.000 2.482 40 Q HA -0.050 4.290 4.340 -0.000 0.000 0.209 40 Q C 0.509 176.653 176.000 0.241 0.000 0.961 40 Q CA 1.069 56.964 55.803 0.153 0.000 0.945 40 Q CB 0.165 28.968 28.738 0.109 0.000 1.012 40 Q HN 0.488 nan 8.270 nan 0.000 0.515 41 Y N -2.419 117.906 120.300 0.042 0.000 2.673 41 Y HA 0.015 4.565 4.550 0.000 0.000 0.278 41 Y C 1.274 177.191 175.900 0.028 0.000 1.127 41 Y CA -0.336 57.782 58.100 0.030 0.000 1.261 41 Y CB 0.491 38.965 38.460 0.024 0.000 1.412 41 Y HN 0.026 nan 8.280 nan 0.000 0.496 42 L N 0.622 121.925 121.223 0.133 0.000 2.012 42 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 42 L C 2.642 179.524 176.870 0.020 0.000 1.073 42 L CA 2.751 57.616 54.840 0.041 0.000 0.748 42 L CB -1.791 40.309 42.059 0.067 0.000 0.891 42 L HN 0.435 nan 8.230 nan 0.000 0.431 43 T N -2.982 111.603 114.554 0.050 0.000 2.737 43 T HA -0.211 4.139 4.350 -0.000 0.000 0.265 43 T C 1.990 176.703 174.700 0.022 0.000 1.038 43 T CA 0.954 63.076 62.100 0.036 0.000 1.144 43 T CB -0.215 68.682 68.868 0.048 0.000 0.866 43 T HN 0.069 nan 8.240 nan 0.000 0.434 44 K N 1.272 121.692 120.400 0.034 0.000 2.057 44 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 44 K C 2.273 178.853 176.600 -0.034 0.000 1.049 44 K CA 1.685 57.984 56.287 0.021 0.000 0.931 44 K CB -0.235 32.304 32.500 0.065 0.000 0.714 44 K HN 0.606 nan 8.250 nan 0.000 0.440 45 E N 0.024 120.167 120.200 -0.094 0.000 2.033 45 E HA -0.040 4.310 4.350 -0.000 0.000 0.189 45 E C 1.276 177.831 176.600 -0.075 0.000 0.979 45 E CA 0.615 56.933 56.400 -0.136 0.000 0.802 45 E CB 0.101 29.650 29.700 -0.252 0.000 0.763 45 E HN 0.180 nan 8.360 nan 0.000 0.449 46 L N 1.175 122.366 121.223 -0.054 0.000 2.888 46 L HA 0.194 4.534 4.340 -0.000 0.000 0.237 46 L C 1.470 178.332 176.870 -0.013 0.000 1.288 46 L CA -0.573 54.249 54.840 -0.029 0.000 1.110 46 L CB 0.026 42.074 42.059 -0.019 0.000 1.441 46 L HN 0.136 nan 8.230 nan 0.000 0.474 47 A N 0.638 123.450 122.820 -0.013 0.000 1.828 47 A HA -0.227 4.093 4.320 -0.000 0.000 0.215 47 A C 2.328 179.910 177.584 -0.003 0.000 1.203 47 A CA 1.633 53.668 52.037 -0.002 0.000 0.614 47 A CB -0.311 18.691 19.000 0.002 0.000 0.844 47 A HN 0.436 nan 8.150 nan 0.000 0.445 48 K N -0.207 120.189 120.400 -0.005 0.000 2.218 48 K HA -0.123 4.197 4.320 -0.000 0.000 0.205 48 K C 1.755 178.352 176.600 -0.005 0.000 1.046 48 K CA 1.157 57.441 56.287 -0.005 0.000 0.933 48 K CB -0.295 32.201 32.500 -0.006 0.000 0.728 48 K HN 0.410 nan 8.250 nan 0.000 0.454 49 A N 0.438 123.255 122.820 -0.006 0.000 2.239 49 A HA 0.027 4.347 4.320 -0.000 0.000 0.209 49 A C 0.247 177.831 177.584 0.000 0.000 1.171 49 A CA 0.776 52.810 52.037 -0.004 0.000 0.768 49 A CB -0.132 18.864 19.000 -0.006 0.000 0.790 49 A HN 0.287 nan 8.150 nan 0.000 0.478 50 S N -1.297 114.403 115.700 0.001 0.000 3.681 50 S HA -0.127 4.343 4.470 -0.000 0.000 0.473 50 S C -0.191 174.415 174.600 0.009 0.000 0.830 50 S CA 0.489 58.690 58.200 0.002 0.000 1.355 50 S CB -1.911 61.290 63.200 0.001 0.000 0.892 50 S HN 1.294 nan 8.310 nan 0.000 0.649 51 V N 2.977 122.898 119.914 0.011 0.000 2.488 51 V HA 0.514 4.634 4.120 -0.000 0.000 0.277 51 V C 1.019 177.128 176.094 0.025 0.000 1.046 51 V CA 0.591 62.906 62.300 0.024 0.000 0.986 51 V CB 1.696 33.535 31.823 0.026 0.000 0.989 51 V HN 0.773 nan 8.190 nan 0.000 0.475 52 S N 5.866 121.593 115.700 0.044 0.000 2.646 52 S HA 0.362 4.831 4.470 -0.000 0.000 0.192 52 S C 0.391 175.007 174.600 0.027 0.000 1.218 52 S CA 0.006 58.225 58.200 0.032 0.000 1.545 52 S CB 0.056 63.286 63.200 0.051 0.000 0.737 52 S HN 0.986 nan 8.310 nan 0.000 0.467 53 R N 0.846 121.347 120.500 0.001 0.000 2.649 53 R HA 0.563 4.903 4.340 -0.000 0.000 0.270 53 R C -0.643 175.693 176.300 0.060 0.000 1.105 53 R CA -0.171 55.902 56.100 -0.044 0.000 1.193 53 R CB 0.229 30.404 30.300 -0.208 0.000 1.120 53 R HN 0.564 nan 8.270 nan 0.000 0.561 54 I N 2.865 123.474 120.570 0.066 0.000 2.649 54 I HA 0.207 4.377 4.170 -0.000 0.000 0.275 54 I C -0.924 175.266 176.117 0.123 0.000 1.153 54 I CA -1.012 60.365 61.300 0.129 0.000 1.069 54 I CB 1.408 39.470 38.000 0.104 0.000 1.227 54 I HN 0.666 nan 8.210 nan 0.000 0.505 55 V N 4.731 124.744 119.914 0.166 0.000 3.036 55 V HA 0.631 4.751 4.120 -0.000 0.000 0.308 55 V C -0.031 176.146 176.094 0.138 0.000 1.070 55 V CA -0.364 62.020 62.300 0.141 0.000 1.056 55 V CB 1.793 33.719 31.823 0.172 0.000 1.084 55 V HN 0.518 nan 8.190 nan 0.000 0.471 56 I N 1.327 121.983 120.570 0.143 0.000 2.656 56 I HA 0.532 4.702 4.170 -0.000 0.000 0.292 56 I C -0.901 175.383 176.117 0.279 0.000 1.144 56 I CA -0.411 60.999 61.300 0.184 0.000 1.038 56 I CB 2.448 40.566 38.000 0.198 0.000 1.244 56 I HN 0.800 nan 8.210 nan 0.000 0.420 57 E N 5.877 126.211 120.200 0.223 0.000 2.244 57 E HA 0.400 4.750 4.350 -0.000 0.000 0.260 57 E C -1.156 175.517 176.600 0.122 0.000 0.884 57 E CA -0.874 55.667 56.400 0.235 0.000 0.777 57 E CB 2.023 31.817 29.700 0.155 0.000 1.197 57 E HN 0.512 nan 8.360 nan 0.000 0.416 58 R N 2.454 122.991 120.500 0.061 0.000 2.396 58 R HA 0.346 4.686 4.340 -0.000 0.000 0.292 58 R C -2.290 173.973 176.300 -0.061 0.000 1.240 58 R CA -1.476 54.568 56.100 -0.095 0.000 1.270 58 R CB 0.337 30.447 30.300 -0.317 0.000 1.108 58 R HN 0.243 nan 8.270 nan 0.000 0.573 59 P HA -0.097 nan 4.420 nan 0.000 0.309 59 P C 0.061 177.352 177.300 -0.015 0.000 1.423 59 P CA -0.097 63.014 63.100 0.019 0.000 0.814 59 P CB 0.158 31.874 31.700 0.027 0.000 1.900 60 A N 0.055 122.872 122.820 -0.005 0.000 2.993 60 A HA 0.061 4.381 4.320 -0.000 0.000 0.281 60 A C 0.377 177.939 177.584 -0.037 0.000 1.847 60 A CA 0.050 52.077 52.037 -0.016 0.000 1.470 60 A CB -1.483 17.515 19.000 -0.003 0.000 1.028 60 A HN 0.362 nan 8.150 nan 0.000 0.604 61 K N -0.316 120.045 120.400 -0.065 0.000 3.162 61 K HA -0.135 4.185 4.320 -0.000 0.000 0.268 61 K C 0.151 176.710 176.600 -0.068 0.000 1.062 61 K CA 1.143 57.383 56.287 -0.079 0.000 0.769 61 K CB -1.879 30.583 32.500 -0.063 0.000 1.274 61 K HN 0.763 nan 8.250 nan 0.000 0.478 62 S N -0.303 115.355 115.700 -0.069 0.000 2.900 62 S HA 0.887 5.357 4.470 -0.000 0.000 0.320 62 S C -1.151 173.410 174.600 -0.064 0.000 1.130 62 S CA -0.612 57.558 58.200 -0.051 0.000 0.863 62 S CB 1.799 64.983 63.200 -0.026 0.000 1.295 62 S HN 0.377 nan 8.310 nan 0.000 0.596 63 I N 1.596 122.144 120.570 -0.037 0.000 2.715 63 I HA 0.302 4.472 4.170 -0.000 0.000 0.278 63 I C 0.340 176.459 176.117 0.004 0.000 1.388 63 I CA -0.355 60.929 61.300 -0.028 0.000 1.129 63 I CB 0.824 38.794 38.000 -0.051 0.000 1.422 63 I HN 0.711 nan 8.210 nan 0.000 0.436 64 R N 3.999 124.514 120.500 0.026 0.000 2.052 64 R HA 0.172 4.512 4.340 -0.000 0.000 0.226 64 R C 0.231 176.553 176.300 0.037 0.000 1.145 64 R CA 1.129 57.248 56.100 0.032 0.000 0.952 64 R CB -0.031 30.295 30.300 0.042 0.000 0.847 64 R HN 0.529 nan 8.270 nan 0.000 0.431 65 V N 2.469 122.418 119.914 0.058 0.000 4.660 65 V HA -0.189 3.931 4.120 -0.000 0.000 0.398 65 V C -0.396 175.729 176.094 0.052 0.000 0.675 65 V CA 0.791 63.129 62.300 0.064 0.000 1.614 65 V CB -1.854 30.000 31.823 0.052 0.000 1.958 65 V HN 0.427 nan 8.190 nan 0.000 0.477 66 T N 5.797 120.388 114.554 0.062 0.000 2.897 66 T HA 0.588 4.938 4.350 -0.000 0.000 0.294 66 T C 0.409 175.135 174.700 0.043 0.000 1.004 66 T CA -0.393 61.715 62.100 0.012 0.000 1.106 66 T CB 1.481 70.330 68.868 -0.032 0.000 0.949 66 T HN 0.467 nan 8.240 nan 0.000 0.520 67 I N 3.442 124.001 120.570 -0.020 0.000 2.692 67 I HA 0.128 4.298 4.170 -0.000 0.000 0.285 67 I C 0.564 176.691 176.117 0.016 0.000 1.191 67 I CA -0.606 60.714 61.300 0.033 0.000 1.128 67 I CB -0.441 37.571 38.000 0.019 0.000 1.585 67 I HN 0.653 nan 8.210 nan 0.000 0.558 68 H N 3.071 122.153 119.070 0.020 0.000 3.217 68 H HA 0.055 4.611 4.556 -0.000 0.000 0.272 68 H C 0.547 175.881 175.328 0.009 0.000 0.929 68 H CA 0.823 56.880 56.048 0.015 0.000 1.425 68 H CB 0.738 30.510 29.762 0.017 0.000 1.505 68 H HN 0.393 nan 8.280 nan 0.000 0.542 69 T N 0.826 115.427 114.554 0.079 0.000 2.868 69 T HA 0.467 4.817 4.350 -0.000 0.000 0.306 69 T C 0.803 175.522 174.700 0.031 0.000 1.224 69 T CA -0.005 62.124 62.100 0.048 0.000 1.012 69 T CB 1.512 70.395 68.868 0.024 0.000 1.221 69 T HN 0.543 nan 8.240 nan 0.000 0.499 70 A N 2.901 125.735 122.820 0.023 0.000 1.874 70 A HA 0.259 4.579 4.320 -0.000 0.000 0.214 70 A C 1.107 178.696 177.584 0.008 0.000 1.189 70 A CA 0.670 52.716 52.037 0.015 0.000 0.615 70 A CB -0.123 18.883 19.000 0.010 0.000 0.830 70 A HN 0.744 nan 8.150 nan 0.000 0.443 71 R N 0.206 120.709 120.500 0.005 0.000 2.423 71 R HA 0.244 4.584 4.340 -0.000 0.000 0.293 71 R C -2.223 174.076 176.300 -0.002 0.000 1.196 71 R CA -1.706 54.394 56.100 0.000 0.000 1.262 71 R CB 0.948 31.247 30.300 -0.001 0.000 1.116 71 R HN 0.320 nan 8.270 nan 0.000 0.566 72 P HA -0.133 nan 4.420 nan 0.000 0.221 72 P C 1.272 178.567 177.300 -0.008 0.000 1.150 72 P CA 1.105 64.201 63.100 -0.008 0.000 0.800 72 P CB 0.349 32.043 31.700 -0.010 0.000 0.787 73 G N 0.631 109.427 108.800 -0.007 0.000 2.432 73 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.219 73 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.219 73 G C 1.444 176.339 174.900 -0.008 0.000 1.135 73 G CA 0.119 45.215 45.100 -0.007 0.000 0.767 73 G HN 0.340 nan 8.290 nan 0.000 0.550 74 I N 0.607 121.172 120.570 -0.008 0.000 3.735 74 I HA 0.160 4.330 4.170 -0.000 0.000 0.310 74 I C 1.554 177.664 176.117 -0.012 0.000 1.270 74 I CA -0.012 61.282 61.300 -0.010 0.000 1.207 74 I CB 0.319 38.313 38.000 -0.009 0.000 1.013 74 I HN 0.027 nan 8.210 nan 0.000 0.452 75 V N 0.477 120.384 119.914 -0.012 0.000 3.048 75 V HA 0.053 4.173 4.120 -0.000 0.000 0.241 75 V C 1.767 177.852 176.094 -0.014 0.000 1.129 75 V CA 0.978 63.270 62.300 -0.014 0.000 1.128 75 V CB 0.651 32.467 31.823 -0.012 0.000 0.849 75 V HN 0.244 nan 8.190 nan 0.000 0.475 76 I N -0.836 119.727 120.570 -0.012 0.000 3.325 76 I HA 0.410 4.580 4.170 -0.000 0.000 0.237 76 I C 2.143 178.254 176.117 -0.010 0.000 1.068 76 I CA 1.072 62.365 61.300 -0.011 0.000 1.511 76 I CB -0.748 37.246 38.000 -0.011 0.000 1.409 76 I HN 0.368 nan 8.210 nan 0.000 0.464 77 G N 1.747 110.541 108.800 -0.009 0.000 3.024 77 G HA2 -0.444 3.516 3.960 -0.000 0.000 0.339 77 G HA3 -0.444 3.516 3.960 -0.000 0.000 0.339 77 G C 0.815 175.711 174.900 -0.008 0.000 1.200 77 G CA 0.728 45.824 45.100 -0.008 0.000 0.968 77 G HN 0.404 nan 8.290 nan 0.000 0.593 78 K N 1.638 122.033 120.400 -0.008 0.000 2.360 78 K HA 0.237 4.557 4.320 -0.000 0.000 0.225 78 K C 0.336 176.932 176.600 -0.007 0.000 1.246 78 K CA 0.591 56.873 56.287 -0.007 0.000 1.198 78 K CB -0.526 31.970 32.500 -0.007 0.000 1.348 78 K HN 0.348 nan 8.250 nan 0.000 0.232 79 K N 0.630 121.027 120.400 -0.006 0.000 3.012 79 K HA -0.240 4.080 4.320 -0.000 0.000 0.259 79 K C 0.600 177.196 176.600 -0.006 0.000 0.989 79 K CA 1.066 57.350 56.287 -0.006 0.000 0.728 79 K CB -1.835 30.662 32.500 -0.005 0.000 1.260 79 K HN 0.941 nan 8.250 nan 0.000 0.480 80 G N -1.044 107.752 108.800 -0.007 0.000 2.175 80 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.244 80 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.244 80 G C 0.704 175.600 174.900 -0.008 0.000 0.982 80 G CA 0.342 45.437 45.100 -0.008 0.000 0.641 80 G HN 0.356 nan 8.290 nan 0.000 0.527 81 E N 0.870 121.065 120.200 -0.008 0.000 2.160 81 E HA -0.122 4.228 4.350 -0.000 0.000 0.195 81 E C 1.665 178.258 176.600 -0.011 0.000 0.991 81 E CA 1.808 58.202 56.400 -0.008 0.000 0.810 81 E CB -0.150 29.545 29.700 -0.008 0.000 0.742 81 E HN 0.583 nan 8.360 nan 0.000 0.466 82 D N -0.689 119.703 120.400 -0.013 0.000 2.289 82 D HA -0.095 4.545 4.640 -0.000 0.000 0.207 82 D C 1.830 178.119 176.300 -0.019 0.000 0.966 82 D CA 0.918 54.908 54.000 -0.017 0.000 0.868 82 D CB 0.192 40.982 40.800 -0.017 0.000 0.943 82 D HN 0.229 nan 8.370 nan 0.000 0.514 83 V N -1.434 118.471 119.914 -0.015 0.000 3.406 83 V HA 0.073 4.193 4.120 -0.000 0.000 0.263 83 V C 1.814 177.901 176.094 -0.011 0.000 1.172 83 V CA 0.749 63.041 62.300 -0.014 0.000 1.140 83 V CB 0.131 31.947 31.823 -0.011 0.000 0.784 83 V HN -0.034 nan 8.190 nan 0.000 0.467 84 E N 1.349 121.542 120.200 -0.011 0.000 2.158 84 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 84 E C 1.639 178.234 176.600 -0.008 0.000 0.982 84 E CA 0.665 57.061 56.400 -0.006 0.000 0.823 84 E CB -0.044 29.653 29.700 -0.005 0.000 0.766 84 E HN 0.532 nan 8.360 nan 0.000 0.468 85 K N 0.510 120.899 120.400 -0.018 0.000 2.616 85 K HA -0.011 4.309 4.320 -0.000 0.000 0.192 85 K C 1.644 178.218 176.600 -0.045 0.000 1.031 85 K CA 0.341 56.610 56.287 -0.031 0.000 1.004 85 K CB 0.231 32.705 32.500 -0.043 0.000 0.810 85 K HN 0.274 nan 8.250 nan 0.000 0.497 86 L N -1.548 119.660 121.223 -0.025 0.000 2.694 86 L HA 0.137 4.477 4.340 -0.000 0.000 0.228 86 L C 2.139 179.016 176.870 0.012 0.000 1.048 86 L CA -0.178 54.652 54.840 -0.017 0.000 0.887 86 L CB -0.105 41.942 42.059 -0.021 0.000 1.265 86 L HN -0.066 nan 8.230 nan 0.000 0.492 87 R N 0.890 121.395 120.500 0.008 0.000 2.280 87 R HA -0.166 4.174 4.340 -0.000 0.000 0.209 87 R C 2.172 178.485 176.300 0.022 0.000 1.059 87 R CA 1.546 57.653 56.100 0.013 0.000 0.847 87 R CB -0.395 29.909 30.300 0.006 0.000 0.763 87 R HN -0.008 nan 8.270 nan 0.000 0.452 88 K N 1.046 121.457 120.400 0.019 0.000 2.113 88 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 88 K C 1.979 178.604 176.600 0.043 0.000 1.047 88 K CA 1.566 57.867 56.287 0.023 0.000 0.928 88 K CB -0.355 32.155 32.500 0.017 0.000 0.716 88 K HN 0.107 nan 8.250 nan 0.000 0.446 89 V N 1.156 121.105 119.914 0.058 0.000 2.332 89 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 89 V C 2.315 178.512 176.094 0.173 0.000 1.055 89 V CA 1.995 64.366 62.300 0.119 0.000 1.038 89 V CB -0.493 31.388 31.823 0.096 0.000 0.651 89 V HN 0.396 nan 8.190 nan 0.000 0.450 90 V N -2.296 117.697 119.914 0.132 0.000 3.621 90 V HA 0.502 4.622 4.120 -0.000 0.000 0.285 90 V C 1.702 177.828 176.094 0.052 0.000 1.346 90 V CA 0.920 63.294 62.300 0.123 0.000 1.104 90 V CB 0.049 31.950 31.823 0.130 0.000 0.913 90 V HN 0.311 nan 8.190 nan 0.000 0.432 91 A N -0.411 122.431 122.820 0.038 0.000 2.307 91 A HA 0.269 4.589 4.320 -0.000 0.000 0.218 91 A C 1.445 179.031 177.584 0.004 0.000 1.228 91 A CA 0.951 52.996 52.037 0.013 0.000 0.857 91 A CB -0.159 18.848 19.000 0.010 0.000 0.897 91 A HN 0.570 nan 8.150 nan 0.000 0.495 92 D N -1.146 119.260 120.400 0.011 0.000 2.929 92 D HA 0.042 4.682 4.640 -0.000 0.000 0.291 92 D C 1.369 177.657 176.300 -0.021 0.000 1.086 92 D CA 0.172 54.171 54.000 -0.002 0.000 0.971 92 D CB 0.032 40.838 40.800 0.010 0.000 1.275 92 D HN 0.147 nan 8.370 nan 0.000 0.469 93 I N 0.752 121.306 120.570 -0.025 0.000 3.083 93 I HA 0.083 4.253 4.170 -0.000 0.000 0.273 93 I C 1.539 177.616 176.117 -0.068 0.000 1.297 93 I CA 0.754 62.013 61.300 -0.069 0.000 1.452 93 I CB -0.343 37.572 38.000 -0.142 0.000 1.078 93 I HN 0.053 nan 8.210 nan 0.000 0.484 94 A N -0.546 122.246 122.820 -0.048 0.000 2.132 94 A HA 0.478 4.798 4.320 -0.000 0.000 0.213 94 A C 2.137 179.677 177.584 -0.072 0.000 1.154 94 A CA 0.784 52.784 52.037 -0.062 0.000 0.753 94 A CB -0.604 18.368 19.000 -0.047 0.000 0.826 94 A HN 0.647 nan 8.150 nan 0.000 0.469 95 G N -1.157 107.608 108.800 -0.058 0.000 2.812 95 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.219 95 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.219 95 G C 0.715 175.582 174.900 -0.054 0.000 1.275 95 G CA 0.824 45.889 45.100 -0.058 0.000 0.769 95 G HN 1.772 nan 8.290 nan 0.000 0.527 96 V N -0.899 118.977 119.914 -0.063 0.000 2.966 96 V HA 0.834 4.954 4.120 -0.000 0.000 0.317 96 V C -2.131 173.937 176.094 -0.044 0.000 1.070 96 V CA -2.215 60.050 62.300 -0.058 0.000 1.008 96 V CB 1.267 33.044 31.823 -0.076 0.000 1.070 96 V HN 0.213 nan 8.190 nan 0.000 0.457 97 P HA 0.283 nan 4.420 nan 0.000 0.265 97 P C -0.657 176.630 177.300 -0.022 0.000 1.187 97 P CA 0.552 63.637 63.100 -0.024 0.000 0.766 97 P CB 0.342 32.029 31.700 -0.020 0.000 0.820 98 A N 3.059 125.872 122.820 -0.012 0.000 2.273 98 A HA 0.289 4.609 4.320 -0.000 0.000 0.315 98 A C 0.146 177.729 177.584 -0.001 0.000 1.256 98 A CA -0.438 51.596 52.037 -0.006 0.000 0.851 98 A CB 0.338 19.339 19.000 0.002 0.000 1.172 98 A HN 0.531 nan 8.150 nan 0.000 0.508 99 Q N 3.057 122.857 119.800 0.001 0.000 3.207 99 Q HA 0.250 4.590 4.340 -0.000 0.000 0.335 99 Q C 0.040 176.044 176.000 0.006 0.000 1.374 99 Q CA -0.603 55.202 55.803 0.003 0.000 1.023 99 Q CB -0.467 28.274 28.738 0.005 0.000 1.576 99 Q HN 0.805 nan 8.270 nan 0.000 0.515 100 I N 1.962 122.535 120.570 0.006 0.000 3.275 100 I HA -0.255 3.915 4.170 -0.000 0.000 0.345 100 I C -1.218 174.900 176.117 0.001 0.000 1.202 100 I CA 1.251 62.554 61.300 0.005 0.000 1.483 100 I CB 0.074 38.075 38.000 0.003 0.000 1.293 100 I HN 0.499 nan 8.210 nan 0.000 0.508 101 N N 7.221 125.921 118.700 -0.001 0.000 2.396 101 N HA 0.686 5.426 4.740 -0.000 0.000 0.275 101 N C -1.117 174.378 175.510 -0.026 0.000 1.218 101 N CA -0.339 52.704 53.050 -0.012 0.000 0.812 101 N CB 1.939 40.421 38.487 -0.009 0.000 1.592 101 N HN 0.665 nan 8.380 nan 0.000 0.480 102 I N -2.336 118.205 120.570 -0.047 0.000 2.894 102 I HA 0.950 5.120 4.170 -0.000 0.000 0.302 102 I C -1.205 174.839 176.117 -0.121 0.000 1.188 102 I CA -1.061 60.195 61.300 -0.073 0.000 1.014 102 I CB 2.295 40.268 38.000 -0.045 0.000 1.242 102 I HN 0.465 nan 8.210 nan 0.000 0.430 103 A N 3.382 126.082 122.820 -0.199 0.000 2.386 103 A HA 0.655 4.975 4.320 -0.000 0.000 0.311 103 A C -0.774 176.729 177.584 -0.135 0.000 1.068 103 A CA -0.573 51.317 52.037 -0.245 0.000 0.743 103 A CB 1.722 20.375 19.000 -0.577 0.000 1.258 103 A HN 0.899 nan 8.150 nan 0.000 0.429 104 E N 0.659 120.818 120.200 -0.068 0.000 2.280 104 E HA 0.620 4.970 4.350 -0.000 0.000 0.261 104 E C -1.372 175.239 176.600 0.018 0.000 1.088 104 E CA -0.488 55.901 56.400 -0.018 0.000 0.915 104 E CB 1.348 31.041 29.700 -0.012 0.000 1.141 104 E HN 0.370 nan 8.360 nan 0.000 0.433 105 V N 4.325 124.255 119.914 0.027 0.000 2.419 105 V HA 0.240 4.360 4.120 -0.000 0.000 0.287 105 V C -0.344 175.764 176.094 0.023 0.000 1.017 105 V CA -0.958 61.366 62.300 0.040 0.000 0.844 105 V CB 1.034 32.887 31.823 0.050 0.000 1.011 105 V HN 0.629 nan 8.190 nan 0.000 0.429 106 R N 4.150 124.662 120.500 0.021 0.000 2.438 106 R HA 0.342 4.682 4.340 -0.000 0.000 0.287 106 R C -0.185 176.121 176.300 0.010 0.000 1.077 106 R CA -0.394 55.713 56.100 0.012 0.000 1.034 106 R CB -0.143 30.163 30.300 0.010 0.000 0.993 106 R HN 0.729 nan 8.270 nan 0.000 0.459 107 K N 2.176 122.580 120.400 0.006 0.000 4.868 107 K HA -0.103 4.217 4.320 -0.000 0.000 0.324 107 K C -1.921 174.682 176.600 0.005 0.000 0.971 107 K CA 0.505 56.794 56.287 0.004 0.000 1.034 107 K CB -0.755 31.746 32.500 0.002 0.000 1.672 107 K HN 0.586 nan 8.250 nan 0.000 0.426 108 P HA -0.165 nan 4.420 nan 0.000 0.221 108 P C 0.874 178.175 177.300 0.001 0.000 1.150 108 P CA 1.140 64.243 63.100 0.005 0.000 0.800 108 P CB 0.324 32.026 31.700 0.004 0.000 0.787 109 E N -0.371 119.830 120.200 0.002 0.000 2.515 109 E HA -0.041 4.309 4.350 -0.000 0.000 0.201 109 E C 1.642 178.245 176.600 0.005 0.000 1.071 109 E CA 0.236 56.637 56.400 0.002 0.000 0.880 109 E CB -0.938 28.764 29.700 0.002 0.000 0.828 109 E HN 0.235 nan 8.360 nan 0.000 0.540 110 L N -0.779 120.446 121.223 0.004 0.000 2.609 110 L HA 0.200 4.540 4.340 -0.000 0.000 0.230 110 L C 0.231 177.102 176.870 0.002 0.000 1.087 110 L CA -0.030 54.813 54.840 0.005 0.000 0.874 110 L CB 0.504 42.562 42.059 -0.001 0.000 1.114 110 L HN -0.122 nan 8.230 nan 0.000 0.488 111 D N 0.583 120.981 120.400 -0.003 0.000 2.343 111 D HA 0.142 4.782 4.640 -0.000 0.000 0.255 111 D C 1.126 177.411 176.300 -0.025 0.000 1.187 111 D CA 0.698 54.691 54.000 -0.011 0.000 0.875 111 D CB 1.972 42.767 40.800 -0.008 0.000 1.136 111 D HN 0.321 nan 8.370 nan 0.000 0.469 112 A N 5.576 128.375 122.820 -0.034 0.000 1.863 112 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 112 A C 2.028 179.551 177.584 -0.100 0.000 1.233 112 A CA 2.140 54.136 52.037 -0.069 0.000 0.655 112 A CB -0.569 18.379 19.000 -0.088 0.000 0.839 112 A HN 0.727 nan 8.150 nan 0.000 0.454 113 K N -0.789 119.550 120.400 -0.102 0.000 2.127 113 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 113 K C 1.965 178.521 176.600 -0.073 0.000 1.047 113 K CA 1.736 57.962 56.287 -0.102 0.000 0.927 113 K CB -0.313 32.141 32.500 -0.075 0.000 0.716 113 K HN 0.541 nan 8.250 nan 0.000 0.450 114 L N -0.388 120.806 121.223 -0.048 0.000 2.044 114 L HA -0.124 4.216 4.340 -0.000 0.000 0.205 114 L C 2.351 179.202 176.870 -0.032 0.000 1.075 114 L CA 0.716 55.537 54.840 -0.031 0.000 0.747 114 L CB -0.430 41.620 42.059 -0.015 0.000 0.903 114 L HN 0.101 nan 8.230 nan 0.000 0.435 115 V N 0.101 119.997 119.914 -0.030 0.000 2.594 115 V HA -0.251 3.869 4.120 -0.000 0.000 0.253 115 V C 2.513 178.588 176.094 -0.032 0.000 1.069 115 V CA 1.739 64.025 62.300 -0.022 0.000 1.082 115 V CB -0.044 31.773 31.823 -0.009 0.000 0.680 115 V HN 0.430 nan 8.190 nan 0.000 0.469 116 A N -0.444 122.341 122.820 -0.058 0.000 1.854 116 A HA -0.170 4.150 4.320 -0.000 0.000 0.214 116 A C 1.951 179.500 177.584 -0.059 0.000 1.192 116 A CA 1.636 53.629 52.037 -0.074 0.000 0.611 116 A CB -0.716 18.203 19.000 -0.135 0.000 0.832 116 A HN 0.572 nan 8.150 nan 0.000 0.442 117 D N -0.186 120.180 120.400 -0.057 0.000 2.265 117 D HA -0.118 4.522 4.640 -0.000 0.000 0.208 117 D C 2.114 178.397 176.300 -0.029 0.000 0.977 117 D CA 1.395 55.368 54.000 -0.044 0.000 0.871 117 D CB -0.248 40.530 40.800 -0.036 0.000 0.925 117 D HN 0.441 nan 8.370 nan 0.000 0.485 118 S N 0.189 115.875 115.700 -0.024 0.000 2.355 118 S HA -0.089 4.381 4.470 -0.000 0.000 0.222 118 S C 1.978 176.572 174.600 -0.011 0.000 1.031 118 S CA 0.608 58.799 58.200 -0.015 0.000 0.993 118 S CB -0.129 63.062 63.200 -0.013 0.000 0.859 118 S HN 0.220 nan 8.310 nan 0.000 0.453 119 I N 0.745 121.308 120.570 -0.011 0.000 2.928 119 I HA 0.002 4.172 4.170 -0.000 0.000 0.266 119 I C 1.561 177.677 176.117 -0.002 0.000 1.234 119 I CA 0.790 62.091 61.300 0.001 0.000 1.483 119 I CB -0.388 37.618 38.000 0.010 0.000 1.097 119 I HN 0.246 nan 8.210 nan 0.000 0.455 120 T N -0.520 114.022 114.554 -0.020 0.000 3.188 120 T HA 0.107 4.457 4.350 -0.000 0.000 0.250 120 T C 1.537 176.222 174.700 -0.025 0.000 1.077 120 T CA 0.496 62.575 62.100 -0.035 0.000 0.967 120 T CB 0.093 68.925 68.868 -0.061 0.000 1.006 120 T HN 0.163 nan 8.240 nan 0.000 0.552 121 S N 0.732 116.426 115.700 -0.010 0.000 2.649 121 S HA 0.062 4.532 4.470 -0.000 0.000 0.246 121 S C 1.805 176.410 174.600 0.007 0.000 1.057 121 S CA -0.437 57.762 58.200 -0.001 0.000 1.051 121 S CB 0.448 63.647 63.200 -0.003 0.000 1.018 121 S HN 0.653 nan 8.310 nan 0.000 0.569 122 Q N 0.171 119.976 119.800 0.009 0.000 2.353 122 Q HA 0.374 4.714 4.340 -0.000 0.000 0.240 122 Q C 1.636 177.653 176.000 0.028 0.000 0.868 122 Q CA 0.026 55.838 55.803 0.014 0.000 0.944 122 Q CB -0.288 28.454 28.738 0.007 0.000 1.104 122 Q HN 0.308 nan 8.270 nan 0.000 0.531 123 L N 1.161 122.405 121.223 0.035 0.000 2.376 123 L HA -0.079 4.261 4.340 -0.000 0.000 0.219 123 L C 0.705 177.612 176.870 0.060 0.000 1.133 123 L CA 1.016 55.892 54.840 0.061 0.000 0.816 123 L CB 0.310 42.407 42.059 0.063 0.000 0.933 123 L HN 0.189 nan 8.230 nan 0.000 0.449 124 E N -0.819 119.406 120.200 0.042 0.000 2.465 124 E HA 0.042 4.392 4.350 -0.000 0.000 0.191 124 E C 1.047 177.673 176.600 0.042 0.000 1.053 124 E CA 0.099 56.527 56.400 0.046 0.000 0.869 124 E CB 0.225 29.951 29.700 0.043 0.000 0.977 124 E HN 0.155 nan 8.360 nan 0.000 0.483 125 R N 0.632 121.155 120.500 0.039 0.000 2.472 125 R HA 0.249 4.589 4.340 -0.000 0.000 0.279 125 R C -0.192 176.130 176.300 0.036 0.000 0.953 125 R CA -0.247 55.871 56.100 0.031 0.000 1.088 125 R CB 0.286 30.599 30.300 0.021 0.000 1.197 125 R HN -0.040 nan 8.270 nan 0.000 0.536 126 R N 0.318 120.849 120.500 0.052 0.000 3.423 126 R HA -0.079 4.261 4.340 -0.000 0.000 0.271 126 R C 0.733 177.058 176.300 0.040 0.000 1.093 126 R CA 0.935 57.071 56.100 0.061 0.000 0.730 126 R CB -2.990 27.345 30.300 0.058 0.000 1.190 126 R HN 0.274 nan 8.270 nan 0.000 0.437 127 V N -2.741 117.193 119.914 0.034 0.000 3.514 127 V HA 0.331 4.451 4.120 -0.000 0.000 0.301 127 V C 0.988 177.070 176.094 -0.021 0.000 1.346 127 V CA 0.233 62.535 62.300 0.004 0.000 1.156 127 V CB -0.264 31.558 31.823 -0.001 0.000 1.029 127 V HN 0.404 nan 8.190 nan 0.000 0.428 128 M N 0.436 120.038 119.600 0.003 0.000 4.042 128 M HA -0.227 4.253 4.480 -0.000 0.000 0.157 128 M C 0.747 176.961 176.300 -0.145 0.000 1.531 128 M CA 0.693 55.945 55.300 -0.080 0.000 1.096 128 M CB -1.033 31.451 32.600 -0.193 0.000 1.346 128 M HN 0.655 nan 8.290 nan 0.000 0.196 129 F N 2.326 122.278 119.950 0.003 0.000 2.085 129 F HA -0.292 4.235 4.527 0.000 0.000 0.299 129 F C 1.840 177.619 175.800 -0.036 0.000 1.096 129 F CA 2.032 60.030 58.000 -0.004 0.000 1.227 129 F CB -0.811 38.202 39.000 0.022 0.000 0.983 129 F HN 0.605 nan 8.300 nan 0.000 0.482 130 R N 0.930 120.841 120.500 -0.981 0.000 2.223 130 R HA -0.244 4.096 4.340 -0.000 0.000 0.229 130 R C 2.347 178.439 176.300 -0.346 0.000 1.105 130 R CA 2.538 58.263 56.100 -0.626 0.000 0.880 130 R CB -0.895 28.998 30.300 -0.679 0.000 0.853 130 R HN 0.354 nan 8.270 nan 0.000 0.429 131 R N 0.289 120.620 120.500 -0.283 0.000 2.103 131 R HA -0.150 4.190 4.340 -0.000 0.000 0.242 131 R C 2.506 178.710 176.300 -0.159 0.000 1.142 131 R CA 1.392 57.375 56.100 -0.195 0.000 0.960 131 R CB -0.675 29.541 30.300 -0.141 0.000 0.858 131 R HN 0.375 nan 8.270 nan 0.000 0.439 132 A N 2.452 125.200 122.820 -0.119 0.000 1.884 132 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 132 A C 2.343 179.884 177.584 -0.072 0.000 1.197 132 A CA 2.300 54.299 52.037 -0.065 0.000 0.637 132 A CB -0.663 18.330 19.000 -0.013 0.000 0.827 132 A HN 0.435 nan 8.150 nan 0.000 0.450 133 M N -1.830 117.715 119.600 -0.092 0.000 2.098 133 M HA -0.041 4.439 4.480 -0.000 0.000 0.262 133 M C 2.117 178.297 176.300 -0.200 0.000 1.072 133 M CA 2.127 57.369 55.300 -0.097 0.000 1.133 133 M CB -0.704 31.863 32.600 -0.054 0.000 1.344 133 M HN 0.242 nan 8.290 nan 0.000 0.414 134 K N 1.529 121.694 120.400 -0.392 0.000 2.032 134 K HA -0.245 4.075 4.320 -0.000 0.000 0.218 134 K C 2.150 178.647 176.600 -0.173 0.000 1.054 134 K CA 2.396 58.438 56.287 -0.409 0.000 0.941 134 K CB -0.613 31.632 32.500 -0.426 0.000 0.720 134 K HN 0.461 nan 8.250 nan 0.000 0.449 135 R N -0.030 120.390 120.500 -0.133 0.000 2.115 135 R HA -0.178 4.162 4.340 -0.000 0.000 0.239 135 R C 2.313 178.585 176.300 -0.047 0.000 1.133 135 R CA 1.978 58.034 56.100 -0.073 0.000 0.935 135 R CB -0.571 29.691 30.300 -0.063 0.000 0.853 135 R HN 0.396 nan 8.270 nan 0.000 0.433 136 A N -0.182 122.612 122.820 -0.044 0.000 2.084 136 A HA -0.140 4.180 4.320 -0.000 0.000 0.221 136 A C 2.128 179.715 177.584 0.005 0.000 1.161 136 A CA 1.764 53.793 52.037 -0.014 0.000 0.653 136 A CB -0.286 18.711 19.000 -0.005 0.000 0.802 136 A HN 0.276 nan 8.150 nan 0.000 0.457 137 V N -1.421 118.493 119.914 -0.001 0.000 2.500 137 V HA -0.173 3.947 4.120 -0.000 0.000 0.243 137 V C 2.510 178.620 176.094 0.026 0.000 1.039 137 V CA 1.798 64.116 62.300 0.030 0.000 1.053 137 V CB -0.737 31.114 31.823 0.047 0.000 0.695 137 V HN 0.511 nan 8.190 nan 0.000 0.463 138 Q N 1.716 121.521 119.800 0.008 0.000 2.014 138 Q HA -0.160 4.180 4.340 -0.000 0.000 0.207 138 Q C 1.231 177.238 176.000 0.011 0.000 0.993 138 Q CA 1.732 57.541 55.803 0.009 0.000 0.850 138 Q CB -0.495 28.242 28.738 -0.002 0.000 0.916 138 Q HN 0.873 nan 8.270 nan 0.000 0.417 139 N N -0.514 118.189 118.700 0.005 0.000 2.892 139 N HA 0.233 4.973 4.740 -0.000 0.000 0.300 139 N C -0.137 175.381 175.510 0.013 0.000 1.211 139 N CA 0.383 53.436 53.050 0.006 0.000 1.158 139 N CB 0.792 39.279 38.487 0.000 0.000 1.455 139 N HN 0.210 nan 8.380 nan 0.000 0.524 140 A N 1.333 124.165 122.820 0.020 0.000 1.475 140 A HA 0.012 4.332 4.320 -0.000 0.000 0.201 140 A C 1.540 179.144 177.584 0.033 0.000 1.981 140 A CA -0.113 51.942 52.037 0.030 0.000 1.612 140 A CB 0.012 19.039 19.000 0.045 0.000 1.532 140 A HN 0.254 nan 8.150 nan 0.000 0.294 141 M N 0.565 120.187 119.600 0.037 0.000 2.447 141 M HA 0.166 4.646 4.480 -0.000 0.000 0.264 141 M C 1.861 178.175 176.300 0.023 0.000 1.095 141 M CA 1.256 56.578 55.300 0.036 0.000 1.125 141 M CB -1.014 31.612 32.600 0.044 0.000 1.389 141 M HN 0.612 nan 8.290 nan 0.000 0.459 142 R N 0.923 121.434 120.500 0.018 0.000 2.070 142 R HA -0.067 4.273 4.340 -0.000 0.000 0.227 142 R C 0.447 176.752 176.300 0.008 0.000 1.147 142 R CA 1.155 57.262 56.100 0.012 0.000 0.924 142 R CB -0.285 30.020 30.300 0.008 0.000 0.827 142 R HN 0.150 nan 8.270 nan 0.000 0.431 143 L N 2.033 123.261 121.223 0.007 0.000 2.511 143 L HA 0.211 4.551 4.340 -0.000 0.000 0.239 143 L C 0.845 177.715 176.870 -0.000 0.000 1.400 143 L CA 1.116 55.958 54.840 0.003 0.000 1.226 143 L CB -0.011 42.050 42.059 0.003 0.000 1.475 143 L HN 0.699 nan 8.230 nan 0.000 0.428 144 G N 0.882 109.681 108.800 -0.001 0.000 2.528 144 G HA2 0.131 4.091 3.960 -0.000 0.000 0.262 144 G HA3 0.131 4.091 3.960 -0.000 0.000 0.262 144 G C 0.196 175.092 174.900 -0.008 0.000 1.200 144 G CA -0.336 44.759 45.100 -0.008 0.000 0.951 144 G HN 1.552 nan 8.290 nan 0.000 0.566 145 A N -2.027 120.775 122.820 -0.030 0.000 2.435 145 A HA 0.132 4.452 4.320 -0.000 0.000 0.686 145 A C 0.736 178.316 177.584 -0.006 0.000 0.139 145 A CA 2.074 54.089 52.037 -0.036 0.000 0.032 145 A CB -0.952 18.049 19.000 0.002 0.000 3.974 145 A HN 1.726 nan 8.150 nan 0.000 0.548 146 K N 0.703 121.095 120.400 -0.013 0.000 2.412 146 K HA 0.372 4.692 4.320 -0.000 0.000 0.202 146 K C 0.764 177.547 176.600 0.305 0.000 1.102 146 K CA 0.761 57.117 56.287 0.115 0.000 1.027 146 K CB 1.357 33.917 32.500 0.099 0.000 0.931 146 K HN 1.527 nan 8.250 nan 0.000 0.557 147 G N 1.677 110.687 108.800 0.351 0.000 2.739 147 G HA2 0.548 4.508 3.960 -0.000 0.000 0.292 147 G HA3 0.548 4.508 3.960 -0.000 0.000 0.292 147 G C -1.952 173.111 174.900 0.271 0.000 1.444 147 G CA -0.373 44.955 45.100 0.379 0.000 1.144 147 G HN 0.023 nan 8.290 nan 0.000 0.550 148 I N 0.737 121.430 120.570 0.204 0.000 2.722 148 I HA 0.857 5.027 4.170 -0.000 0.000 0.295 148 I C -1.487 174.757 176.117 0.213 0.000 1.161 148 I CA -1.282 60.139 61.300 0.202 0.000 1.032 148 I CB 2.345 40.434 38.000 0.149 0.000 1.244 148 I HN 0.367 nan 8.210 nan 0.000 0.421 149 K N 7.510 128.085 120.400 0.292 0.000 2.707 149 K HA 0.402 4.722 4.320 -0.000 0.000 0.283 149 K C -1.792 175.110 176.600 0.504 0.000 1.105 149 K CA -0.390 56.093 56.287 0.326 0.000 1.018 149 K CB 1.342 33.973 32.500 0.219 0.000 1.315 149 K HN 0.661 nan 8.250 nan 0.000 0.495 150 V N -0.027 120.118 119.914 0.385 0.000 3.109 150 V HA 0.704 4.824 4.120 -0.000 0.000 0.317 150 V C -0.360 176.008 176.094 0.456 0.000 1.074 150 V CA -0.294 62.236 62.300 0.382 0.000 1.033 150 V CB 1.675 33.622 31.823 0.207 0.000 1.111 150 V HN 0.816 nan 8.190 nan 0.000 0.458 151 E N 1.955 122.408 120.200 0.422 0.000 2.466 151 E HA 0.371 4.721 4.350 -0.000 0.000 0.308 151 E C -1.303 175.459 176.600 0.270 0.000 0.933 151 E CA -0.586 56.067 56.400 0.422 0.000 0.800 151 E CB 2.038 32.067 29.700 0.549 0.000 1.434 151 E HN 1.184 nan 8.360 nan 0.000 0.389 152 V N 1.977 122.025 119.914 0.223 0.000 2.607 152 V HA 0.796 4.916 4.120 -0.000 0.000 0.289 152 V C -0.457 175.683 176.094 0.078 0.000 1.053 152 V CA 0.075 62.450 62.300 0.125 0.000 0.996 152 V CB 1.342 33.237 31.823 0.120 0.000 0.995 152 V HN 0.586 nan 8.190 nan 0.000 0.476 153 S N 2.862 118.577 115.700 0.024 0.000 2.750 153 S HA 0.925 5.395 4.470 -0.000 0.000 0.276 153 S C -0.111 174.467 174.600 -0.036 0.000 1.165 153 S CA -0.012 58.187 58.200 -0.003 0.000 1.047 153 S CB 0.832 64.054 63.200 0.037 0.000 1.056 153 S HN 2.062 nan 8.310 nan 0.000 0.481 154 G N 1.846 110.597 108.800 -0.081 0.000 2.336 154 G HA2 0.319 4.279 3.960 -0.000 0.000 0.286 154 G HA3 0.319 4.279 3.960 -0.000 0.000 0.286 154 G C -1.431 173.406 174.900 -0.105 0.000 1.269 154 G CA -1.127 43.932 45.100 -0.067 0.000 0.873 154 G HN 0.456 nan 8.290 nan 0.000 0.494 155 R N 1.275 121.737 120.500 -0.064 0.000 3.955 155 R HA 0.056 4.396 4.340 -0.000 0.000 0.170 155 R C 0.387 176.615 176.300 -0.120 0.000 1.821 155 R CA -0.029 56.024 56.100 -0.078 0.000 1.329 155 R CB -1.297 28.984 30.300 -0.031 0.000 1.345 155 R HN 0.365 nan 8.270 nan 0.000 0.763 156 L N 1.372 122.441 121.223 -0.256 0.000 2.654 156 L HA -0.061 4.279 4.340 -0.000 0.000 0.271 156 L C 1.554 178.382 176.870 -0.071 0.000 1.169 156 L CA 0.733 55.270 54.840 -0.505 0.000 0.947 156 L CB -0.093 41.201 42.059 -1.276 0.000 1.232 156 L HN 0.770 nan 8.230 nan 0.000 0.486 157 G N 2.538 111.432 108.800 0.157 0.000 2.234 157 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.260 157 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.260 157 G C 0.833 175.777 174.900 0.074 0.000 0.987 157 G CA 0.066 45.300 45.100 0.224 0.000 0.625 157 G HN 1.472 nan 8.290 nan 0.000 0.532 158 G N -1.231 107.547 108.800 -0.036 0.000 2.151 158 G HA2 0.364 4.324 3.960 -0.000 0.000 0.156 158 G HA3 0.364 4.324 3.960 -0.000 0.000 0.156 158 G C 0.451 175.162 174.900 -0.315 0.000 1.017 158 G CA 0.941 45.870 45.100 -0.285 0.000 0.686 158 G HN 2.207 nan 8.290 nan 0.000 0.503 159 A N 0.043 122.769 122.820 -0.158 0.000 2.454 159 A HA 0.665 4.985 4.320 -0.000 0.000 0.260 159 A C 1.264 178.771 177.584 -0.128 0.000 1.106 159 A CA 1.209 53.178 52.037 -0.114 0.000 0.780 159 A CB 0.373 19.340 19.000 -0.055 0.000 1.044 159 A HN 0.701 nan 8.150 nan 0.000 0.498 160 E N 1.951 122.083 120.200 -0.114 0.000 2.082 160 E HA -0.230 4.120 4.350 -0.000 0.000 0.215 160 E C 0.989 177.554 176.600 -0.058 0.000 1.048 160 E CA 2.126 58.475 56.400 -0.086 0.000 0.869 160 E CB -0.173 29.495 29.700 -0.054 0.000 0.773 160 E HN 0.764 nan 8.360 nan 0.000 0.466 161 I N -0.872 119.673 120.570 -0.042 0.000 2.395 161 I HA 0.494 4.664 4.170 -0.000 0.000 0.289 161 I C -0.019 176.077 176.117 -0.035 0.000 1.023 161 I CA -0.599 60.683 61.300 -0.029 0.000 1.350 161 I CB 0.424 38.414 38.000 -0.018 0.000 1.409 161 I HN 0.102 nan 8.210 nan 0.000 0.507 162 A N 7.349 130.150 122.820 -0.031 0.000 2.322 162 A HA 0.739 5.059 4.320 -0.000 0.000 0.269 162 A C 0.476 178.040 177.584 -0.033 0.000 1.094 162 A CA -0.424 51.589 52.037 -0.039 0.000 0.807 162 A CB 0.668 19.651 19.000 -0.030 0.000 1.047 162 A HN 1.008 nan 8.150 nan 0.000 0.487 163 R N -0.687 119.786 120.500 -0.045 0.000 3.591 163 R HA 0.839 5.179 4.340 -0.000 0.000 0.246 163 R C -0.918 175.366 176.300 -0.027 0.000 1.222 163 R CA -0.016 56.068 56.100 -0.027 0.000 0.940 163 R CB 0.924 31.220 30.300 -0.007 0.000 1.529 163 R HN 0.873 nan 8.270 nan 0.000 0.441 164 T N 0.033 114.592 114.554 0.009 0.000 4.328 164 T HA 0.201 4.551 4.350 -0.000 0.000 0.356 164 T C -1.737 173.079 174.700 0.193 0.000 0.889 164 T CA -0.630 61.499 62.100 0.048 0.000 0.998 164 T CB 0.846 69.726 68.868 0.020 0.000 1.122 164 T HN 0.573 nan 8.240 nan 0.000 0.467 165 E N 2.955 123.319 120.200 0.273 0.000 2.250 165 E HA 0.599 4.949 4.350 -0.000 0.000 0.269 165 E C 0.169 177.164 176.600 0.657 0.000 1.018 165 E CA -0.762 55.961 56.400 0.539 0.000 0.873 165 E CB 1.395 31.358 29.700 0.439 0.000 1.134 165 E HN 0.830 nan 8.360 nan 0.000 0.403 166 W N 0.286 121.717 121.300 0.218 0.000 4.409 166 W HA 0.326 4.986 4.660 0.000 0.000 0.188 166 W C -0.803 175.941 176.519 0.375 0.000 2.080 166 W CA -0.454 57.029 57.345 0.230 0.000 2.369 166 W CB 0.330 29.861 29.460 0.118 0.000 1.412 166 W HN 0.460 nan 8.180 nan 0.000 0.720 167 Y N 2.040 122.038 120.300 -0.503 0.000 2.650 167 Y HA -0.134 4.416 4.550 -0.000 0.000 0.025 167 Y C 0.048 175.897 175.900 -0.085 0.000 1.872 167 Y CA -0.036 57.874 58.100 -0.317 0.000 1.319 167 Y CB -0.688 37.699 38.460 -0.122 0.000 1.976 167 Y HN 0.505 nan 8.280 nan 0.000 0.273 168 R N 2.086 122.584 120.500 -0.003 0.000 2.854 168 R HA 0.835 5.175 4.340 -0.000 0.000 0.271 168 R C -1.473 174.862 176.300 0.059 0.000 0.994 168 R CA -0.944 55.204 56.100 0.080 0.000 0.945 168 R CB 2.099 32.443 30.300 0.073 0.000 1.194 168 R HN 0.481 nan 8.270 nan 0.000 0.476 169 E N 1.458 121.708 120.200 0.083 0.000 2.334 169 E HA 0.472 4.821 4.350 -0.000 0.000 0.280 169 E C -0.821 175.828 176.600 0.082 0.000 0.899 169 E CA 0.521 56.964 56.400 0.072 0.000 0.813 169 E CB 1.365 31.117 29.700 0.086 0.000 1.318 169 E HN 0.931 nan 8.360 nan 0.000 0.399 170 G N 3.432 112.269 108.800 0.061 0.000 2.451 170 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.208 170 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.208 170 G C -1.165 173.756 174.900 0.035 0.000 1.248 170 G CA -0.339 44.806 45.100 0.075 0.000 0.989 170 G HN 0.712 nan 8.290 nan 0.000 0.559 171 R N -0.944 119.570 120.500 0.022 0.000 2.360 171 R HA 0.657 4.997 4.340 -0.000 0.000 0.318 171 R C -0.823 175.293 176.300 -0.306 0.000 0.950 171 R CA -0.833 55.188 56.100 -0.133 0.000 0.837 171 R CB 1.865 32.057 30.300 -0.179 0.000 1.165 171 R HN 0.684 nan 8.270 nan 0.000 0.458 172 V N 3.704 123.485 119.914 -0.221 0.000 2.294 172 V HA 0.244 4.364 4.120 -0.000 0.000 0.258 172 V C -1.933 174.021 176.094 -0.233 0.000 1.080 172 V CA -1.650 60.533 62.300 -0.196 0.000 1.128 172 V CB 0.637 32.427 31.823 -0.055 0.000 1.323 172 V HN 0.804 nan 8.190 nan 0.000 0.498 173 P HA -0.002 nan 4.420 nan 0.000 0.254 173 P C 0.980 178.201 177.300 -0.131 0.000 1.467 173 P CA 0.141 63.118 63.100 -0.205 0.000 1.281 173 P CB 0.493 32.049 31.700 -0.241 0.000 1.754 174 L N 1.216 122.340 121.223 -0.165 0.000 2.651 174 L HA -0.138 4.202 4.340 -0.000 0.000 0.236 174 L C 1.196 177.881 176.870 -0.308 0.000 1.173 174 L CA 1.607 56.305 54.840 -0.237 0.000 0.843 174 L CB -1.138 40.710 42.059 -0.352 0.000 0.964 174 L HN 0.440 nan 8.230 nan 0.000 0.454 175 H N -2.364 116.656 119.070 -0.084 0.000 3.017 175 H HA 0.103 4.659 4.556 -0.000 0.000 0.255 175 H C 0.528 175.829 175.328 -0.044 0.000 0.990 175 H CA -0.060 55.950 56.048 -0.062 0.000 1.205 175 H CB 0.709 30.432 29.762 -0.065 0.000 1.460 175 H HN 0.033 nan 8.280 nan 0.000 0.478 176 T N 2.578 117.168 114.554 0.059 0.000 2.743 176 T HA 0.107 4.457 4.350 -0.000 0.000 0.290 176 T C 0.570 175.292 174.700 0.036 0.000 0.908 176 T CA -0.156 61.966 62.100 0.038 0.000 1.092 176 T CB 0.213 69.089 68.868 0.015 0.000 0.882 176 T HN 0.212 nan 8.240 nan 0.000 0.531 177 L N 4.576 125.821 121.223 0.037 0.000 2.974 177 L HA 0.201 4.541 4.340 -0.000 0.000 0.250 177 L C 1.402 178.293 176.870 0.035 0.000 1.376 177 L CA 0.163 55.020 54.840 0.028 0.000 1.170 177 L CB -0.895 41.179 42.059 0.026 0.000 1.577 177 L HN 0.657 nan 8.230 nan 0.000 0.429 178 R N -2.429 118.103 120.500 0.052 0.000 2.393 178 R HA 0.195 4.535 4.340 -0.000 0.000 0.197 178 R C 0.381 176.743 176.300 0.104 0.000 0.593 178 R CA 0.442 56.579 56.100 0.063 0.000 0.811 178 R CB -0.968 29.365 30.300 0.054 0.000 1.409 178 R HN -0.025 nan 8.270 nan 0.000 0.507 179 A N 2.100 125.008 122.820 0.146 0.000 2.411 179 A HA 0.151 4.471 4.320 -0.000 0.000 0.251 179 A C -0.056 177.715 177.584 0.312 0.000 1.317 179 A CA 0.212 52.432 52.037 0.305 0.000 0.904 179 A CB -0.527 18.654 19.000 0.302 0.000 0.993 179 A HN 0.500 nan 8.150 nan 0.000 0.504 180 D N 0.178 120.665 120.400 0.145 0.000 3.651 180 D HA -0.222 4.418 4.640 -0.000 0.000 0.191 180 D C -0.518 175.859 176.300 0.127 0.000 1.196 180 D CA 0.929 54.980 54.000 0.085 0.000 0.897 180 D CB -0.979 39.832 40.800 0.018 0.000 0.872 180 D HN 0.521 nan 8.370 nan 0.000 0.441 181 I N 1.070 121.729 120.570 0.149 0.000 2.697 181 I HA 0.080 4.250 4.170 -0.000 0.000 0.279 181 I C 0.692 176.885 176.117 0.127 0.000 1.171 181 I CA -0.870 60.543 61.300 0.188 0.000 1.135 181 I CB 0.603 38.753 38.000 0.250 0.000 1.445 181 I HN 0.092 nan 8.210 nan 0.000 0.541 182 D N 3.767 124.215 120.400 0.080 0.000 2.472 182 D HA -0.000 4.640 4.640 -0.000 0.000 0.237 182 D C -0.973 175.374 176.300 0.078 0.000 1.141 182 D CA 1.018 55.048 54.000 0.049 0.000 0.875 182 D CB 0.897 41.702 40.800 0.007 0.000 1.192 182 D HN 0.418 nan 8.370 nan 0.000 0.450 183 Y N 1.724 121.929 120.300 -0.158 0.000 2.442 183 Y HA 0.375 4.925 4.550 -0.000 0.000 0.330 183 Y C -1.725 174.018 175.900 -0.262 0.000 1.100 183 Y CA -0.937 56.979 58.100 -0.307 0.000 1.034 183 Y CB 1.208 39.352 38.460 -0.526 0.000 1.285 183 Y HN 0.293 nan 8.280 nan 0.000 0.440 184 N N 2.241 120.464 118.700 -0.795 0.000 2.284 184 N HA 0.595 5.335 4.740 -0.000 0.000 0.289 184 N C -1.186 173.867 175.510 -0.761 0.000 1.179 184 N CA -0.423 52.248 53.050 -0.631 0.000 0.774 184 N CB 2.389 40.701 38.487 -0.291 0.000 1.548 184 N HN 0.719 nan 8.380 nan 0.000 0.473 185 T N 0.100 114.359 114.554 -0.493 0.000 2.770 185 T HA 0.620 4.970 4.350 -0.000 0.000 0.281 185 T C -0.515 174.046 174.700 -0.233 0.000 0.981 185 T CA -0.479 61.410 62.100 -0.352 0.000 0.955 185 T CB 0.806 69.563 68.868 -0.185 0.000 1.060 185 T HN 0.406 nan 8.240 nan 0.000 0.531 186 S N -0.638 114.962 115.700 -0.167 0.000 2.674 186 S HA 0.193 4.663 4.470 -0.000 0.000 0.321 186 S C -0.955 173.579 174.600 -0.111 0.000 0.934 186 S CA -0.693 57.430 58.200 -0.128 0.000 0.827 186 S CB 0.745 63.869 63.200 -0.127 0.000 1.041 186 S HN 0.728 nan 8.310 nan 0.000 0.470 187 E N 1.975 122.102 120.200 -0.122 0.000 3.597 187 E HA 0.875 5.225 4.350 -0.000 0.000 0.372 187 E C -0.371 176.127 176.600 -0.170 0.000 0.630 187 E CA -0.570 55.745 56.400 -0.142 0.000 2.363 187 E CB 0.953 30.551 29.700 -0.170 0.000 2.062 187 E HN 1.102 nan 8.360 nan 0.000 0.569 188 A N 1.024 123.684 122.820 -0.267 0.000 1.818 188 A HA 0.120 4.440 4.320 -0.000 0.000 0.267 188 A C -1.651 175.807 177.584 -0.209 0.000 0.972 188 A CA -0.737 51.165 52.037 -0.225 0.000 0.890 188 A CB -0.381 18.570 19.000 -0.082 0.000 0.973 188 A HN 0.567 nan 8.150 nan 0.000 0.332 189 H N 3.043 122.117 119.070 0.007 0.000 3.195 189 H HA 0.187 4.743 4.556 -0.000 0.000 0.241 189 H C 0.967 176.297 175.328 0.003 0.000 1.823 189 H CA 0.964 57.013 56.048 0.003 0.000 1.466 189 H CB -0.625 29.134 29.762 -0.005 0.000 1.819 189 H HN 0.659 nan 8.280 nan 0.000 0.575 190 T N 0.601 115.209 114.554 0.090 0.000 2.619 190 T HA -0.036 4.314 4.350 -0.000 0.000 0.330 190 T C 1.697 176.415 174.700 0.029 0.000 1.037 190 T CA 0.028 62.175 62.100 0.080 0.000 1.005 190 T CB 0.659 69.597 68.868 0.116 0.000 1.084 190 T HN 0.426 nan 8.240 nan 0.000 0.521 191 T N -0.128 114.403 114.554 -0.040 0.000 2.985 191 T HA -0.008 4.342 4.350 -0.000 0.000 0.266 191 T C 0.583 174.980 174.700 -0.505 0.000 1.076 191 T CA 1.206 63.093 62.100 -0.354 0.000 1.135 191 T CB -0.252 68.226 68.868 -0.650 0.000 0.890 191 T HN 0.602 nan 8.240 nan 0.000 0.480 192 Y N 0.677 120.994 120.300 0.028 0.000 2.706 192 Y HA 0.571 5.121 4.550 -0.000 0.000 0.255 192 Y C 1.055 176.966 175.900 0.019 0.000 1.163 192 Y CA -0.760 57.353 58.100 0.021 0.000 1.174 192 Y CB 0.598 39.068 38.460 0.016 0.000 1.200 192 Y HN 0.272 nan 8.280 nan 0.000 0.544 193 G N -0.183 108.693 108.800 0.127 0.000 2.339 193 G HA2 0.212 4.172 3.960 -0.000 0.000 0.381 193 G HA3 0.212 4.172 3.960 -0.000 0.000 0.381 193 G C -1.301 173.647 174.900 0.080 0.000 1.400 193 G CA -0.773 44.383 45.100 0.093 0.000 1.002 193 G HN 0.360 nan 8.290 nan 0.000 0.633 194 V N -1.012 118.938 119.914 0.060 0.000 2.508 194 V HA 0.662 4.782 4.120 -0.000 0.000 0.281 194 V C 0.775 176.873 176.094 0.006 0.000 1.041 194 V CA -0.593 61.723 62.300 0.027 0.000 1.016 194 V CB 0.981 32.813 31.823 0.014 0.000 0.984 194 V HN 0.670 nan 8.190 nan 0.000 0.478 195 I N 5.432 125.997 120.570 -0.009 0.000 2.307 195 I HA 0.457 4.627 4.170 -0.000 0.000 0.287 195 I C 1.133 177.232 176.117 -0.029 0.000 1.054 195 I CA 0.031 61.322 61.300 -0.014 0.000 1.218 195 I CB 0.871 38.867 38.000 -0.007 0.000 1.398 195 I HN 0.889 nan 8.210 nan 0.000 0.475 196 G N 5.380 114.166 108.800 -0.023 0.000 2.444 196 G HA2 0.507 4.467 3.960 -0.000 0.000 0.268 196 G HA3 0.507 4.467 3.960 -0.000 0.000 0.268 196 G C -0.638 174.255 174.900 -0.011 0.000 1.203 196 G CA -0.182 44.901 45.100 -0.029 0.000 0.835 196 G HN 0.338 nan 8.290 nan 0.000 0.543 197 V N 2.010 121.904 119.914 -0.032 0.000 2.569 197 V HA 0.337 4.457 4.120 -0.000 0.000 0.301 197 V C -0.329 175.713 176.094 -0.086 0.000 1.044 197 V CA -0.930 61.362 62.300 -0.014 0.000 0.874 197 V CB 1.776 33.595 31.823 -0.006 0.000 1.002 197 V HN 0.798 nan 8.190 nan 0.000 0.424 198 K N 3.438 123.803 120.400 -0.059 0.000 2.130 198 K HA 0.833 5.153 4.320 -0.000 0.000 0.268 198 K C -0.712 175.709 176.600 -0.298 0.000 0.983 198 K CA -0.716 55.384 56.287 -0.312 0.000 0.893 198 K CB 2.205 34.557 32.500 -0.247 0.000 1.066 198 K HN 0.591 nan 8.250 nan 0.000 0.450 199 V N -1.528 118.051 119.914 -0.558 0.000 2.638 199 V HA 0.577 4.697 4.120 -0.000 0.000 0.306 199 V C -1.417 174.568 176.094 -0.181 0.000 1.052 199 V CA -0.926 61.265 62.300 -0.181 0.000 0.885 199 V CB 1.288 33.045 31.823 -0.109 0.000 0.999 199 V HN 0.737 nan 8.190 nan 0.000 0.424 200 W N 4.459 125.876 121.300 0.195 0.000 2.600 200 W HA 0.743 5.403 4.660 -0.000 0.000 0.325 200 W C -1.018 175.586 176.519 0.141 0.000 1.034 200 W CA -0.787 56.678 57.345 0.199 0.000 1.226 200 W CB 2.338 31.890 29.460 0.154 0.000 1.379 200 W HN 0.548 nan 8.180 nan 0.000 0.466 201 I N 4.601 125.354 120.570 0.304 0.000 2.468 201 I HA 0.158 4.328 4.170 -0.000 0.000 0.284 201 I C -0.917 175.340 176.117 0.233 0.000 1.038 201 I CA -0.820 60.616 61.300 0.227 0.000 1.083 201 I CB 1.639 39.713 38.000 0.124 0.000 1.223 201 I HN 0.159 nan 8.210 nan 0.000 0.443 202 F N 7.764 127.777 119.950 0.104 0.000 2.391 202 F HA 0.420 4.947 4.527 -0.000 0.000 0.359 202 F C 0.718 176.550 175.800 0.053 0.000 1.122 202 F CA -0.065 57.979 58.000 0.073 0.000 1.120 202 F CB 0.841 39.880 39.000 0.065 0.000 1.142 202 F HN 0.370 nan 8.300 nan 0.000 0.483 203 K N 3.761 123.826 120.400 -0.560 0.000 2.025 203 K HA 0.353 4.673 4.320 -0.000 0.000 0.211 203 K C 0.879 176.956 176.600 -0.873 0.000 1.029 203 K CA 0.686 56.652 56.287 -0.535 0.000 0.948 203 K CB -0.324 32.024 32.500 -0.253 0.000 0.768 203 K HN 0.771 nan 8.250 nan 0.000 0.446 204 G N -0.459 107.908 108.800 -0.722 0.000 3.015 204 G HA2 0.175 4.135 3.960 -0.000 0.000 0.281 204 G HA3 0.175 4.135 3.960 -0.000 0.000 0.281 204 G C -0.192 174.601 174.900 -0.178 0.000 1.386 204 G CA -0.439 44.385 45.100 -0.460 0.000 0.959 204 G HN 0.008 nan 8.290 nan 0.000 0.522 205 E N -0.674 119.563 120.200 0.062 0.000 2.004 205 E HA 0.014 4.364 4.350 -0.000 0.000 0.194 205 E C 1.179 177.856 176.600 0.128 0.000 0.981 205 E CA 0.059 56.577 56.400 0.198 0.000 0.842 205 E CB -0.061 29.728 29.700 0.147 0.000 0.796 205 E HN 0.363 nan 8.360 nan 0.000 0.477 206 I N 0.000 120.613 120.570 0.072 0.000 2.984 206 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 206 I CA 0.000 61.333 61.300 0.055 0.000 1.566 206 I CB 0.000 38.024 38.000 0.040 0.000 1.214 206 I HN 0.000 nan 8.210 nan 0.000 0.494