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 1rj5_1_B DATA FIRST_RESID 5 DATA SEQUENCE WTYEGPHGQD HWPTSYPEcG GDAQSPINIQ TDSVIFDPDL PAVQPGYDQT DATA SEQUENCE EPLDLHNNGH TVQLSLPPXX XTLHLGGXXL PRKYTAAQLH LHWGQRGLEG DATA SEQUENCE SEHHINSEAT AAELHVVHYD SQSYSSLSEA AQKPQGLAVL GILIEVETEN DATA SEQUENCE PAYDHILSRL HEIRYKDQKT SVPPFSVREL FPQQLQFFRY NGSLTTPPcY DATA SEQUENCE QSVLWTVFNR RAQISMGQLE KLQTLSSTEE XDPSEPLVQN YRVPQPLNQR DATA SEQUENCE TIFASF 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 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.551 176.519 0.053 0.000 1.175 5 W CA 0.000 57.386 57.345 0.068 0.000 1.226 5 W CB 0.000 29.402 29.460 -0.097 0.000 1.126 6 T N -1.144 113.725 114.554 0.524 0.000 2.905 6 T HA 0.487 4.834 4.350 -0.006 0.000 0.283 6 T C 0.026 175.027 174.700 0.501 0.000 1.031 6 T CA -0.329 61.986 62.100 0.359 0.000 1.002 6 T CB 2.305 71.329 68.868 0.260 0.000 1.200 6 T HN 0.433 nan 8.240 nan 0.000 0.560 7 Y N -0.023 120.493 120.300 0.361 0.000 2.269 7 Y HA 0.292 4.839 4.550 -0.006 0.000 0.294 7 Y C 1.452 177.357 175.900 0.009 0.000 1.120 7 Y CA 0.508 58.730 58.100 0.203 0.000 1.159 7 Y CB 0.437 38.920 38.460 0.038 0.000 1.024 7 Y HN 0.471 nan 8.280 nan 0.000 0.532 8 E N -0.671 119.639 120.200 0.184 0.000 2.312 8 E HA 0.542 4.889 4.350 -0.006 0.000 0.267 8 E C 0.130 176.778 176.600 0.079 0.000 0.894 8 E CA 0.189 56.633 56.400 0.074 0.000 0.773 8 E CB 1.904 31.622 29.700 0.030 0.000 1.241 8 E HN 0.268 nan 8.360 nan 0.000 0.432 9 G N 1.940 110.761 108.800 0.035 0.000 2.352 9 G HA2 -0.150 3.807 3.960 -0.006 0.000 0.324 9 G HA3 -0.150 3.807 3.960 -0.006 0.000 0.324 9 G C -2.159 172.680 174.900 -0.102 0.000 1.249 9 G CA -0.400 44.698 45.100 -0.004 0.000 1.053 9 G HN 0.419 nan 8.290 nan 0.000 0.492 10 P HA 0.047 nan 4.420 nan 0.000 0.218 10 P C 0.783 177.637 177.300 -0.744 0.000 1.148 10 P CA 1.466 64.248 63.100 -0.530 0.000 0.822 10 P CB -0.060 31.297 31.700 -0.573 0.000 0.784 11 H N -1.914 117.124 119.070 -0.053 0.000 2.475 11 H HA 0.365 4.919 4.556 -0.004 0.000 0.276 11 H C 1.155 176.648 175.328 0.275 0.000 1.126 11 H CA -0.265 55.845 56.048 0.104 0.000 1.023 11 H CB -0.079 29.789 29.762 0.177 0.000 1.669 11 H HN 0.034 nan 8.280 nan 0.000 0.573 12 G N 0.820 109.743 108.800 0.205 0.000 2.683 12 G HA2 -0.023 3.933 3.960 -0.006 0.000 0.260 12 G HA3 -0.023 3.933 3.960 -0.006 0.000 0.260 12 G C 1.150 175.950 174.900 -0.166 0.000 1.238 12 G CA -0.323 44.870 45.100 0.155 0.000 0.934 12 G HN 0.390 nan 8.290 nan 0.000 0.534 13 Q N -0.858 118.498 119.800 -0.741 0.000 2.308 13 Q HA -0.177 4.159 4.340 -0.006 0.000 0.209 13 Q C 1.267 176.682 176.000 -0.976 0.000 0.985 13 Q CA 1.714 56.353 55.803 -1.940 0.000 0.881 13 Q CB -0.145 27.648 28.738 -1.575 0.000 0.917 13 Q HN 0.481 nan 8.270 nan 0.000 0.443 14 D N 1.031 121.185 120.400 -0.409 0.000 2.123 14 D HA -0.148 4.488 4.640 -0.006 0.000 0.196 14 D C 1.261 177.407 176.300 -0.256 0.000 0.992 14 D CA 1.387 55.222 54.000 -0.275 0.000 0.833 14 D CB -0.107 40.576 40.800 -0.195 0.000 0.954 14 D HN 0.546 nan 8.370 nan 0.000 0.455 15 H N -1.661 117.364 119.070 -0.076 0.000 2.548 15 H HA 0.053 4.607 4.556 -0.003 0.000 0.265 15 H C 1.389 176.856 175.328 0.231 0.000 0.969 15 H CA -0.064 56.030 56.048 0.076 0.000 1.155 15 H CB -0.239 29.593 29.762 0.115 0.000 1.394 15 H HN 0.172 nan 8.280 nan 0.000 0.570 16 W N 1.299 122.670 121.300 0.119 0.000 2.274 16 W HA -0.138 4.517 4.660 -0.007 0.000 0.314 16 W C -0.788 175.811 176.519 0.134 0.000 1.254 16 W CA 1.013 58.406 57.345 0.080 0.000 1.265 16 W CB -2.087 27.270 29.460 -0.173 0.000 1.141 16 W HN 0.321 nan 8.180 nan 0.000 0.505 17 P HA -0.149 nan 4.420 nan 0.000 0.218 17 P C 1.655 179.045 177.300 0.150 0.000 1.148 17 P CA 2.904 66.107 63.100 0.173 0.000 0.822 17 P CB -0.232 31.520 31.700 0.086 0.000 0.784 18 T N -0.820 113.834 114.554 0.168 0.000 2.674 18 T HA -0.124 4.222 4.350 -0.006 0.000 0.265 18 T C 1.813 176.561 174.700 0.081 0.000 1.039 18 T CA 2.190 64.367 62.100 0.129 0.000 1.150 18 T CB -0.828 68.145 68.868 0.175 0.000 0.864 18 T HN 0.238 nan 8.240 nan 0.000 0.427 19 S N -0.352 115.404 115.700 0.094 0.000 2.503 19 S HA 0.138 4.604 4.470 -0.006 0.000 0.217 19 S C -0.146 174.168 174.600 -0.477 0.000 0.999 19 S CA -0.181 57.916 58.200 -0.171 0.000 0.914 19 S CB -0.119 62.967 63.200 -0.189 0.000 0.782 19 S HN 0.531 nan 8.310 nan 0.000 0.520 20 Y N 0.961 121.271 120.300 0.016 0.000 2.535 20 Y HA 0.438 4.982 4.550 -0.009 0.000 0.341 20 Y C -2.456 173.448 175.900 0.005 0.000 1.041 20 Y CA -2.548 55.531 58.100 -0.034 0.000 1.307 20 Y CB 1.046 39.410 38.460 -0.160 0.000 1.095 20 Y HN -0.030 nan 8.280 nan 0.000 0.534 21 P HA -0.222 nan 4.420 nan 0.000 0.216 21 P C 1.549 178.911 177.300 0.104 0.000 1.154 21 P CA 1.601 64.757 63.100 0.093 0.000 0.865 21 P CB 0.522 32.262 31.700 0.066 0.000 0.789 22 E N -1.121 119.151 120.200 0.120 0.000 2.209 22 E HA -0.183 4.163 4.350 -0.006 0.000 0.196 22 E C 1.816 178.472 176.600 0.094 0.000 0.993 22 E CA 0.891 57.363 56.400 0.120 0.000 0.819 22 E CB -0.795 29.005 29.700 0.165 0.000 0.745 22 E HN 0.259 nan 8.360 nan 0.000 0.477 23 c N -0.170 118.487 118.600 0.095 0.000 2.422 23 c HA -0.050 4.516 4.570 -0.006 0.000 0.286 23 c C 2.135 176.283 174.090 0.096 0.000 1.412 23 c CA 0.878 57.270 56.329 0.105 0.000 1.786 23 c CB -1.024 41.592 42.510 0.176 0.000 1.835 23 c HN 0.399 nan 8.230 nan 0.000 0.533 24 G N -0.172 108.677 108.800 0.082 0.000 3.523 24 G HA2 0.437 4.393 3.960 -0.006 0.000 0.270 24 G HA3 0.437 4.393 3.960 -0.006 0.000 0.270 24 G C 0.762 175.693 174.900 0.050 0.000 1.134 24 G CA 0.495 45.627 45.100 0.053 0.000 0.825 24 G HN 0.560 nan 8.290 nan 0.000 0.534 25 G N 0.577 109.416 108.800 0.065 0.000 2.716 25 G HA2 0.252 4.208 3.960 -0.006 0.000 0.251 25 G HA3 0.252 4.208 3.960 -0.006 0.000 0.251 25 G C 0.857 175.791 174.900 0.055 0.000 1.224 25 G CA 0.348 45.488 45.100 0.066 0.000 0.891 25 G HN 0.247 nan 8.290 nan 0.000 0.561 26 D N -1.213 119.221 120.400 0.057 0.000 2.333 26 D HA 0.090 4.727 4.640 -0.006 0.000 0.208 26 D C 1.227 177.563 176.300 0.060 0.000 0.984 26 D CA 0.764 54.793 54.000 0.048 0.000 0.873 26 D CB 0.251 41.077 40.800 0.043 0.000 0.935 26 D HN 0.369 nan 8.370 nan 0.000 0.521 27 A N 1.142 124.014 122.820 0.086 0.000 3.201 27 A HA 0.215 4.532 4.320 -0.006 0.000 0.312 27 A C 0.141 177.815 177.584 0.150 0.000 1.011 27 A CA -0.639 51.471 52.037 0.120 0.000 0.987 27 A CB 0.347 19.430 19.000 0.138 0.000 1.060 27 A HN -0.072 nan 8.150 nan 0.000 0.505 28 Q N 0.246 120.116 119.800 0.116 0.000 2.256 28 Q HA 0.608 4.944 4.340 -0.006 0.000 0.232 28 Q C -0.228 175.852 176.000 0.133 0.000 0.965 28 Q CA 0.076 55.953 55.803 0.123 0.000 0.908 28 Q CB 1.547 30.331 28.738 0.077 0.000 1.209 28 Q HN 0.473 nan 8.270 nan 0.000 0.489 29 S N 1.337 117.120 115.700 0.137 0.000 2.634 29 S HA 0.656 5.122 4.470 -0.006 0.000 0.296 29 S C -2.385 172.209 174.600 -0.010 0.000 1.104 29 S CA -1.146 57.095 58.200 0.068 0.000 0.920 29 S CB 2.091 65.317 63.200 0.043 0.000 1.111 29 S HN 0.441 nan 8.310 nan 0.000 0.493 30 P HA 0.517 nan 4.420 nan 0.000 0.279 30 P C -0.903 176.359 177.300 -0.062 0.000 1.282 30 P CA -0.552 62.439 63.100 -0.180 0.000 0.788 30 P CB 0.406 31.839 31.700 -0.446 0.000 1.139 31 I N -3.985 116.582 120.570 -0.006 0.000 2.969 31 I HA 0.564 4.730 4.170 -0.006 0.000 0.307 31 I C -0.801 175.185 176.117 -0.218 0.000 1.149 31 I CA -1.315 59.863 61.300 -0.203 0.000 1.008 31 I CB 2.186 39.942 38.000 -0.406 0.000 1.232 31 I HN 0.032 nan 8.210 nan 0.000 0.435 32 N N 4.258 122.821 118.700 -0.228 0.000 2.437 32 N HA 0.404 5.140 4.740 -0.006 0.000 0.243 32 N C -0.944 174.430 175.510 -0.226 0.000 1.041 32 N CA -0.383 52.568 53.050 -0.165 0.000 0.940 32 N CB 0.425 38.857 38.487 -0.092 0.000 1.133 32 N HN 0.644 nan 8.380 nan 0.000 0.506 33 I N 2.416 122.815 120.570 -0.286 0.000 2.436 33 I HA 0.042 4.209 4.170 -0.006 0.000 0.289 33 I C 0.396 176.319 176.117 -0.324 0.000 1.083 33 I CA -0.304 60.748 61.300 -0.413 0.000 1.372 33 I CB 0.565 38.157 38.000 -0.682 0.000 1.408 33 I HN 0.373 nan 8.210 nan 0.000 0.516 34 Q N 4.213 123.854 119.800 -0.265 0.000 2.421 34 Q HA 0.130 4.466 4.340 -0.006 0.000 0.242 34 Q C 1.206 177.096 176.000 -0.183 0.000 1.024 34 Q CA -0.223 55.469 55.803 -0.185 0.000 0.891 34 Q CB 1.065 29.718 28.738 -0.141 0.000 1.222 34 Q HN 0.768 nan 8.270 nan 0.000 0.483 35 T N -0.325 114.134 114.554 -0.158 0.000 2.869 35 T HA -0.239 4.107 4.350 -0.006 0.000 0.270 35 T C 1.220 175.868 174.700 -0.086 0.000 1.082 35 T CA 1.578 63.620 62.100 -0.097 0.000 1.123 35 T CB 0.034 68.886 68.868 -0.027 0.000 0.856 35 T HN 0.608 nan 8.240 nan 0.000 0.499 36 D N 1.154 121.502 120.400 -0.087 0.000 2.183 36 D HA -0.051 4.585 4.640 -0.006 0.000 0.203 36 D C 1.765 178.015 176.300 -0.082 0.000 0.969 36 D CA 0.964 54.918 54.000 -0.078 0.000 0.842 36 D CB -0.004 40.756 40.800 -0.068 0.000 0.957 36 D HN 0.441 nan 8.370 nan 0.000 0.484 37 S N -0.152 115.489 115.700 -0.098 0.000 2.562 37 S HA 0.049 4.515 4.470 -0.006 0.000 0.221 37 S C 0.857 175.388 174.600 -0.115 0.000 0.975 37 S CA -0.264 57.872 58.200 -0.107 0.000 0.918 37 S CB 0.765 63.891 63.200 -0.123 0.000 0.772 37 S HN 0.049 nan 8.310 nan 0.000 0.531 38 V N 4.221 124.077 119.914 -0.097 0.000 2.540 38 V HA 0.026 4.143 4.120 -0.006 0.000 0.297 38 V C 0.102 176.171 176.094 -0.041 0.000 1.024 38 V CA 0.129 62.396 62.300 -0.055 0.000 1.105 38 V CB 0.005 31.852 31.823 0.041 0.000 0.938 38 V HN 0.333 nan 8.190 nan 0.000 0.482 39 I N 6.551 127.069 120.570 -0.086 0.000 2.322 39 I HA 0.180 4.347 4.170 -0.006 0.000 0.292 39 I C 0.104 176.300 176.117 0.132 0.000 1.060 39 I CA -0.467 60.805 61.300 -0.047 0.000 1.309 39 I CB 0.288 38.143 38.000 -0.243 0.000 1.415 39 I HN 0.482 nan 8.210 nan 0.000 0.492 40 F N 6.951 126.896 119.950 -0.008 0.000 2.578 40 F HA 0.104 4.627 4.527 -0.006 0.000 0.376 40 F C 0.426 176.281 175.800 0.091 0.000 1.085 40 F CA 0.064 58.070 58.000 0.011 0.000 1.260 40 F CB 0.256 39.236 39.000 -0.035 0.000 1.095 40 F HN 0.443 nan 8.300 nan 0.000 0.573 41 D N 8.622 128.762 120.400 -0.433 0.000 2.375 41 D HA 0.257 4.893 4.640 -0.006 0.000 0.259 41 D C -1.974 173.906 176.300 -0.700 0.000 1.235 41 D CA -1.907 51.832 54.000 -0.435 0.000 0.924 41 D CB 1.400 42.160 40.800 -0.067 0.000 1.143 41 D HN 0.289 nan 8.370 nan 0.000 0.529 42 P HA -0.039 nan 4.420 nan 0.000 0.228 42 P C 0.301 177.456 177.300 -0.243 0.000 1.151 42 P CA 0.542 63.290 63.100 -0.587 0.000 0.770 42 P CB 0.650 32.091 31.700 -0.432 0.000 0.786 43 D N -0.507 119.762 120.400 -0.220 0.000 2.339 43 D HA 0.120 4.756 4.640 -0.006 0.000 0.217 43 D C 0.822 177.069 176.300 -0.088 0.000 1.050 43 D CA 0.016 53.943 54.000 -0.121 0.000 0.856 43 D CB 0.123 40.858 40.800 -0.108 0.000 0.922 43 D HN 0.264 nan 8.370 nan 0.000 0.518 44 L N 3.456 124.620 121.223 -0.098 0.000 2.410 44 L HA 0.159 4.496 4.340 -0.006 0.000 0.273 44 L C -1.714 175.193 176.870 0.062 0.000 1.144 44 L CA -1.226 53.606 54.840 -0.014 0.000 0.863 44 L CB 0.512 42.566 42.059 -0.010 0.000 1.140 44 L HN -0.162 nan 8.230 nan 0.000 0.463 45 P HA 0.187 nan 4.420 nan 0.000 0.276 45 P C -0.798 176.615 177.300 0.189 0.000 1.244 45 P CA -0.602 62.557 63.100 0.098 0.000 0.801 45 P CB 1.077 32.809 31.700 0.054 0.000 1.006 46 A N 2.141 125.058 122.820 0.162 0.000 2.462 46 A HA 0.232 4.548 4.320 -0.006 0.000 0.243 46 A C 0.290 177.930 177.584 0.094 0.000 1.076 46 A CA -0.440 51.724 52.037 0.213 0.000 0.773 46 A CB -0.195 18.896 19.000 0.151 0.000 1.010 46 A HN 0.386 nan 8.150 nan 0.000 0.493 47 V N 4.396 124.318 119.914 0.013 0.000 2.415 47 V HA 0.169 4.285 4.120 -0.006 0.000 0.267 47 V C 0.418 176.498 176.094 -0.024 0.000 1.042 47 V CA 0.206 62.417 62.300 -0.148 0.000 1.000 47 V CB 0.080 31.683 31.823 -0.367 0.000 1.015 47 V HN 0.913 nan 8.190 nan 0.000 0.478 48 Q N 5.611 125.390 119.800 -0.034 0.000 2.363 48 Q HA 0.514 4.850 4.340 -0.006 0.000 0.265 48 Q C -2.948 173.019 176.000 -0.054 0.000 1.032 48 Q CA -1.949 53.842 55.803 -0.020 0.000 0.746 48 Q CB 2.195 30.942 28.738 0.015 0.000 1.237 48 Q HN 0.360 nan 8.270 nan 0.000 0.475 49 P HA 0.032 nan 4.420 nan 0.000 0.323 49 P C 0.644 177.928 177.300 -0.027 0.000 1.319 49 P CA -0.227 62.632 63.100 -0.402 0.000 0.741 49 P CB 0.069 31.232 31.700 -0.896 0.000 1.545 50 G N -0.702 108.197 108.800 0.165 0.000 2.475 50 G HA2 -0.240 3.716 3.960 -0.006 0.000 0.244 50 G HA3 -0.240 3.716 3.960 -0.006 0.000 0.244 50 G C -0.096 174.884 174.900 0.134 0.000 0.678 50 G CA 0.585 45.745 45.100 0.100 0.000 1.723 50 G HN 0.370 nan 8.290 nan 0.000 0.558 51 Y N 0.014 120.270 120.300 -0.074 0.000 2.477 51 Y HA 0.067 4.613 4.550 -0.006 0.000 0.303 51 Y C 1.815 177.596 175.900 -0.197 0.000 1.202 51 Y CA 0.065 58.088 58.100 -0.128 0.000 1.282 51 Y CB 0.395 38.785 38.460 -0.115 0.000 1.071 51 Y HN 0.557 nan 8.280 nan 0.000 0.510 52 D N -2.354 118.035 120.400 -0.019 0.000 2.407 52 D HA 0.034 4.670 4.640 -0.006 0.000 0.208 52 D C 0.327 176.566 176.300 -0.101 0.000 1.083 52 D CA 0.281 54.236 54.000 -0.074 0.000 0.844 52 D CB 0.239 41.017 40.800 -0.037 0.000 0.967 52 D HN 0.083 nan 8.370 nan 0.000 0.506 53 Q N -0.259 119.478 119.800 -0.105 0.000 2.301 53 Q HA 0.408 4.744 4.340 -0.006 0.000 0.267 53 Q C 0.194 176.092 176.000 -0.170 0.000 1.035 53 Q CA -0.357 55.376 55.803 -0.117 0.000 0.856 53 Q CB 2.193 30.881 28.738 -0.084 0.000 1.337 53 Q HN -0.122 nan 8.270 nan 0.000 0.450 54 T N 0.033 114.553 114.554 -0.057 0.000 3.018 54 T HA 0.081 4.428 4.350 -0.006 0.000 0.246 54 T C -0.136 174.542 174.700 -0.035 0.000 1.026 54 T CA 0.285 62.360 62.100 -0.042 0.000 1.081 54 T CB 0.401 69.250 68.868 -0.032 0.000 0.970 54 T HN 0.395 nan 8.240 nan 0.000 0.475 55 E N 2.479 122.658 120.200 -0.036 0.000 2.383 55 E HA 0.200 4.546 4.350 -0.006 0.000 0.264 55 E C -2.529 174.056 176.600 -0.025 0.000 1.050 55 E CA -1.749 54.635 56.400 -0.026 0.000 0.896 55 E CB 0.174 29.859 29.700 -0.024 0.000 0.982 55 E HN 0.167 nan 8.360 nan 0.000 0.424 56 P HA -0.049 nan 4.420 nan 0.000 0.267 56 P C -0.801 176.498 177.300 -0.001 0.000 1.201 56 P CA 0.484 63.584 63.100 0.000 0.000 0.775 56 P CB 0.407 32.112 31.700 0.009 0.000 0.854 57 L N 1.663 122.894 121.223 0.014 0.000 2.325 57 L HA 0.376 4.712 4.340 -0.006 0.000 0.278 57 L C 0.736 177.637 176.870 0.052 0.000 1.023 57 L CA -0.772 54.078 54.840 0.016 0.000 0.811 57 L CB 1.128 43.190 42.059 0.006 0.000 1.249 57 L HN 0.369 nan 8.230 nan 0.000 0.431 58 D N 2.569 123.004 120.400 0.058 0.000 2.372 58 D HA 0.251 4.888 4.640 -0.006 0.000 0.243 58 D C -1.183 175.209 176.300 0.153 0.000 1.121 58 D CA -0.157 53.896 54.000 0.088 0.000 0.898 58 D CB 1.741 42.578 40.800 0.062 0.000 1.202 58 D HN 0.255 nan 8.370 nan 0.000 0.428 59 L N 5.631 126.959 121.223 0.175 0.000 2.563 59 L HA 0.197 4.533 4.340 -0.006 0.000 0.259 59 L C -0.906 176.088 176.870 0.206 0.000 1.034 59 L CA -0.497 54.451 54.840 0.180 0.000 0.899 59 L CB 0.979 43.103 42.059 0.108 0.000 1.159 59 L HN 0.472 nan 8.230 nan 0.000 0.456 60 H N 0.767 119.872 119.070 0.057 0.000 2.693 60 H HA 0.597 5.148 4.556 -0.008 0.000 0.348 60 H C -1.111 174.254 175.328 0.062 0.000 1.222 60 H CA -1.091 54.988 56.048 0.051 0.000 1.270 60 H CB 1.242 31.026 29.762 0.037 0.000 1.798 60 H HN 0.457 nan 8.280 nan 0.000 0.592 61 N N -0.096 118.647 118.700 0.070 0.000 2.392 61 N HA 0.134 4.870 4.740 -0.006 0.000 0.283 61 N C -0.473 175.038 175.510 0.001 0.000 1.003 61 N CA -0.345 52.713 53.050 0.013 0.000 0.892 61 N CB 1.098 39.623 38.487 0.062 0.000 1.193 61 N HN 0.703 nan 8.380 nan 0.000 0.487 62 N N 1.518 120.182 118.700 -0.061 0.000 2.388 62 N HA 0.124 4.860 4.740 -0.006 0.000 0.176 62 N C 0.746 176.095 175.510 -0.268 0.000 1.062 62 N CA 0.433 53.414 53.050 -0.115 0.000 0.895 62 N CB 0.414 38.844 38.487 -0.095 0.000 1.018 62 N HN 0.778 nan 8.380 nan 0.000 0.456 63 G N 0.332 109.040 108.800 -0.154 0.000 2.195 63 G HA2 -0.279 3.677 3.960 -0.006 0.000 0.246 63 G HA3 -0.279 3.677 3.960 -0.006 0.000 0.246 63 G C 0.473 175.319 174.900 -0.089 0.000 0.984 63 G CA 0.368 45.364 45.100 -0.172 0.000 0.633 63 G HN 0.533 nan 8.290 nan 0.000 0.525 64 H N -1.190 117.878 119.070 -0.003 0.000 3.091 64 H HA 0.465 5.018 4.556 -0.005 0.000 0.249 64 H C 1.007 176.359 175.328 0.039 0.000 0.985 64 H CA 0.793 56.886 56.048 0.077 0.000 1.177 64 H CB 1.554 31.359 29.762 0.070 0.000 1.456 64 H HN 0.453 nan 8.280 nan 0.000 0.467 65 T N -0.273 114.358 114.554 0.129 0.000 2.676 65 T HA 0.192 4.538 4.350 -0.006 0.000 0.308 65 T C -1.991 172.810 174.700 0.167 0.000 1.740 65 T CA -0.601 61.568 62.100 0.115 0.000 0.982 65 T CB 1.061 69.947 68.868 0.030 0.000 1.724 65 T HN -0.049 nan 8.240 nan 0.000 0.497 66 V N 2.641 122.728 119.914 0.288 0.000 2.407 66 V HA 0.767 4.883 4.120 -0.006 0.000 0.278 66 V C -0.455 175.696 176.094 0.095 0.000 1.037 66 V CA -0.067 62.317 62.300 0.140 0.000 0.900 66 V CB 1.109 33.018 31.823 0.143 0.000 0.983 66 V HN 0.947 nan 8.190 nan 0.000 0.459 67 Q N 4.892 124.648 119.800 -0.073 0.000 2.337 67 Q HA 0.565 4.901 4.340 -0.006 0.000 0.270 67 Q C -1.661 174.368 176.000 0.049 0.000 1.043 67 Q CA -0.786 55.005 55.803 -0.020 0.000 0.794 67 Q CB 2.102 30.737 28.738 -0.172 0.000 1.281 67 Q HN 0.842 nan 8.270 nan 0.000 0.446 68 L N 2.173 123.483 121.223 0.145 0.000 2.334 68 L HA 0.581 4.917 4.340 -0.006 0.000 0.275 68 L C -0.926 176.035 176.870 0.152 0.000 1.036 68 L CA 0.160 55.096 54.840 0.159 0.000 0.807 68 L CB 2.097 44.260 42.059 0.173 0.000 1.231 68 L HN 0.626 nan 8.230 nan 0.000 0.438 69 S N 4.334 120.110 115.700 0.126 0.000 2.617 69 S HA 0.753 5.219 4.470 -0.006 0.000 0.283 69 S C -0.671 173.937 174.600 0.012 0.000 1.189 69 S CA -0.563 57.689 58.200 0.087 0.000 1.036 69 S CB 1.088 64.336 63.200 0.079 0.000 1.014 69 S HN 0.516 nan 8.310 nan 0.000 0.522 70 L N 2.276 123.491 121.223 -0.015 0.000 2.401 70 L HA 0.507 4.843 4.340 -0.006 0.000 0.266 70 L C -2.585 174.234 176.870 -0.085 0.000 0.991 70 L CA -2.399 52.385 54.840 -0.093 0.000 0.818 70 L CB 1.813 43.786 42.059 -0.143 0.000 1.321 70 L HN 0.380 nan 8.230 nan 0.000 0.413 71 P HA 0.215 nan 4.420 nan 0.000 0.269 71 P C -2.537 174.711 177.300 -0.086 0.000 1.215 71 P CA -0.872 62.170 63.100 -0.095 0.000 0.780 71 P CB 0.008 31.631 31.700 -0.129 0.000 0.898 77 L N 3.116 124.088 121.223 -0.418 0.000 2.315 77 L HA 0.475 4.812 4.340 -0.006 0.000 0.283 77 L C -0.371 176.445 176.870 -0.089 0.000 1.089 77 L CA -0.285 54.292 54.840 -0.438 0.000 0.833 77 L CB 0.075 41.711 42.059 -0.705 0.000 1.170 77 L HN 0.390 nan 8.230 nan 0.000 0.442 78 H N 3.659 122.807 119.070 0.131 0.000 2.539 78 H HA 0.331 4.884 4.556 -0.006 0.000 0.332 78 H C -0.704 174.830 175.328 0.344 0.000 1.031 78 H CA -1.029 55.138 56.048 0.199 0.000 1.206 78 H CB 2.531 32.354 29.762 0.102 0.000 1.446 78 H HN 0.363 nan 8.280 nan 0.000 0.496 79 L N 3.389 124.883 121.223 0.452 0.000 2.265 79 L HA 0.472 4.809 4.340 -0.006 0.000 0.288 79 L C 0.281 177.230 176.870 0.132 0.000 1.058 79 L CA 0.153 55.139 54.840 0.244 0.000 0.809 79 L CB 0.522 42.599 42.059 0.030 0.000 1.179 79 L HN 0.761 nan 8.230 nan 0.000 0.429 80 G N 2.477 111.321 108.800 0.074 0.000 2.509 80 G HA2 0.727 4.684 3.960 -0.006 0.000 0.328 80 G HA3 0.727 4.684 3.960 -0.006 0.000 0.328 80 G C -0.299 174.602 174.900 0.001 0.000 1.194 80 G CA -0.269 44.861 45.100 0.051 0.000 0.967 80 G HN 1.230 nan 8.290 nan 0.000 0.488 85 P HA -0.031 nan 4.420 nan 0.000 0.218 85 P C -0.274 177.052 177.300 0.043 0.000 1.148 85 P CA 1.409 64.547 63.100 0.064 0.000 0.822 85 P CB 0.232 31.971 31.700 0.065 0.000 0.784 86 R N -1.463 119.075 120.500 0.062 0.000 2.930 86 R HA 0.492 4.829 4.340 -0.006 0.000 0.257 86 R C -0.314 175.880 176.300 -0.178 0.000 1.107 86 R CA -0.999 55.020 56.100 -0.135 0.000 0.999 86 R CB 1.194 31.295 30.300 -0.331 0.000 1.209 86 R HN -0.232 nan 8.270 nan 0.000 0.486 87 K N 1.358 121.601 120.400 -0.261 0.000 2.248 87 K HA 0.259 4.575 4.320 -0.006 0.000 0.281 87 K C -1.177 175.228 176.600 -0.325 0.000 1.054 87 K CA -0.075 56.101 56.287 -0.184 0.000 0.903 87 K CB 0.678 33.079 32.500 -0.164 0.000 1.077 87 K HN 0.334 nan 8.250 nan 0.000 0.474 88 Y N 0.409 120.671 120.300 -0.064 0.000 2.457 88 Y HA 0.303 4.849 4.550 -0.006 0.000 0.333 88 Y C 0.496 176.379 175.900 -0.029 0.000 1.119 88 Y CA -0.660 57.403 58.100 -0.063 0.000 1.143 88 Y CB 2.154 40.589 38.460 -0.041 0.000 1.230 88 Y HN 0.383 nan 8.280 nan 0.000 0.469 89 T N 2.182 116.714 114.554 -0.037 0.000 2.812 89 T HA 0.620 4.967 4.350 -0.006 0.000 0.282 89 T C -0.294 174.345 174.700 -0.102 0.000 0.990 89 T CA -0.810 61.236 62.100 -0.089 0.000 0.960 89 T CB 0.884 69.514 68.868 -0.396 0.000 0.948 89 T HN 0.799 nan 8.240 nan 0.000 0.438 90 A N 2.217 125.009 122.820 -0.048 0.000 2.498 90 A HA 0.618 4.935 4.320 -0.006 0.000 0.239 90 A C 1.137 178.629 177.584 -0.153 0.000 1.068 90 A CA 0.277 52.086 52.037 -0.381 0.000 0.766 90 A CB 0.022 18.766 19.000 -0.426 0.000 1.003 90 A HN 1.084 nan 8.150 nan 0.000 0.497 91 A N 1.445 124.212 122.820 -0.088 0.000 1.853 91 A HA 0.475 4.791 4.320 -0.006 0.000 0.204 91 A C 0.544 178.164 177.584 0.060 0.000 1.724 91 A CA 1.043 53.131 52.037 0.084 0.000 1.105 91 A CB 0.082 19.234 19.000 0.253 0.000 1.101 91 A HN 1.148 nan 8.150 nan 0.000 0.495 92 Q N -1.483 118.355 119.800 0.062 0.000 2.626 92 Q HA 0.819 5.155 4.340 -0.006 0.000 0.300 92 Q C -1.125 174.970 176.000 0.160 0.000 0.988 92 Q CA -0.688 55.191 55.803 0.127 0.000 0.761 92 Q CB 1.768 30.620 28.738 0.191 0.000 1.494 92 Q HN 0.635 nan 8.270 nan 0.000 0.439 93 L N 1.000 122.356 121.223 0.222 0.000 2.505 93 L HA 0.711 5.048 4.340 -0.006 0.000 0.259 93 L C -1.751 175.291 176.870 0.286 0.000 0.952 93 L CA -0.384 54.588 54.840 0.221 0.000 0.840 93 L CB 2.202 44.368 42.059 0.179 0.000 1.358 93 L HN 1.059 nan 8.230 nan 0.000 0.409 94 H N 2.970 122.153 119.070 0.187 0.000 2.905 94 H HA 0.642 5.196 4.556 -0.004 0.000 0.280 94 H C -1.878 173.521 175.328 0.118 0.000 1.445 94 H CA -0.950 55.176 56.048 0.130 0.000 1.165 94 H CB 1.797 31.605 29.762 0.075 0.000 1.857 94 H HN 0.632 nan 8.280 nan 0.000 0.567 95 L N 0.206 121.540 121.223 0.186 0.000 2.283 95 L HA 0.495 4.831 4.340 -0.006 0.000 0.259 95 L C -0.634 176.161 176.870 -0.125 0.000 1.027 95 L CA -0.908 54.021 54.840 0.149 0.000 0.828 95 L CB 2.386 44.695 42.059 0.417 0.000 1.380 95 L HN 0.572 nan 8.230 nan 0.000 0.425 96 H N -0.040 119.184 119.070 0.256 0.000 2.771 96 H HA 0.452 5.004 4.556 -0.006 0.000 0.361 96 H C -1.686 173.787 175.328 0.241 0.000 1.108 96 H CA -0.626 55.442 56.048 0.032 0.000 1.201 96 H CB 2.203 31.943 29.762 -0.036 0.000 1.681 96 H HN 0.677 nan 8.280 nan 0.000 0.534 97 W N 1.155 122.567 121.300 0.187 0.000 3.074 97 W HA 0.662 5.317 4.660 -0.008 0.000 0.332 97 W C -0.679 175.966 176.519 0.209 0.000 1.253 97 W CA -1.387 56.039 57.345 0.135 0.000 1.180 97 W CB 0.407 29.913 29.460 0.077 0.000 1.445 97 W HN 0.715 nan 8.180 nan 0.000 0.573 98 G N 0.592 109.624 108.800 0.388 0.000 2.522 98 G HA2 0.495 4.452 3.960 -0.006 0.000 0.304 98 G HA3 0.495 4.452 3.960 -0.006 0.000 0.304 98 G C -0.498 174.606 174.900 0.340 0.000 1.210 98 G CA -1.028 44.280 45.100 0.347 0.000 0.960 98 G HN 0.796 nan 8.290 nan 0.000 0.497 99 Q N -0.389 119.554 119.800 0.240 0.000 2.535 99 Q HA 0.241 4.578 4.340 -0.006 0.000 0.228 99 Q C -0.279 175.819 176.000 0.163 0.000 1.062 99 Q CA -0.308 55.613 55.803 0.196 0.000 0.967 99 Q CB 0.808 29.622 28.738 0.128 0.000 1.273 99 Q HN 0.436 nan 8.270 nan 0.000 0.554 100 R N 0.044 120.621 120.500 0.129 0.000 2.538 100 R HA 0.222 4.559 4.340 -0.006 0.000 0.282 100 R C 0.543 176.882 176.300 0.065 0.000 1.009 100 R CA 0.760 56.910 56.100 0.084 0.000 1.063 100 R CB -0.321 30.017 30.300 0.063 0.000 0.945 100 R HN 1.028 nan 8.270 nan 0.000 0.414 101 G N 1.989 110.819 108.800 0.049 0.000 2.207 101 G HA2 -0.174 3.783 3.960 -0.006 0.000 0.216 101 G HA3 -0.174 3.783 3.960 -0.006 0.000 0.216 101 G C -0.156 174.767 174.900 0.038 0.000 1.053 101 G CA -0.389 44.733 45.100 0.037 0.000 0.764 101 G HN 0.513 nan 8.290 nan 0.000 0.495 102 L N -0.454 120.778 121.223 0.014 0.000 3.693 102 L HA 0.389 4.726 4.340 -0.006 0.000 0.357 102 L C 0.037 176.892 176.870 -0.024 0.000 1.330 102 L CA -0.096 54.744 54.840 -0.001 0.000 1.046 102 L CB 0.445 42.498 42.059 -0.010 0.000 1.407 102 L HN 0.308 nan 8.230 nan 0.000 0.614 103 E N -0.647 119.534 120.200 -0.033 0.000 2.235 103 E HA 0.663 5.009 4.350 -0.006 0.000 0.252 103 E C 0.450 176.941 176.600 -0.182 0.000 0.886 103 E CA 0.128 56.462 56.400 -0.110 0.000 0.767 103 E CB 1.498 31.130 29.700 -0.115 0.000 1.205 103 E HN 0.176 nan 8.360 nan 0.000 0.421 104 G N 1.799 110.471 108.800 -0.213 0.000 3.430 104 G HA2 -0.044 3.913 3.960 -0.006 0.000 0.222 104 G HA3 -0.044 3.913 3.960 -0.006 0.000 0.222 104 G C 0.548 175.273 174.900 -0.292 0.000 1.102 104 G CA -0.118 44.838 45.100 -0.240 0.000 0.927 104 G HN 0.442 nan 8.290 nan 0.000 0.597 105 S N -0.240 115.326 115.700 -0.225 0.000 2.608 105 S HA 0.385 4.851 4.470 -0.006 0.000 0.261 105 S C 0.696 175.184 174.600 -0.187 0.000 1.314 105 S CA -0.023 58.116 58.200 -0.101 0.000 0.992 105 S CB 2.057 65.264 63.200 0.012 0.000 0.935 105 S HN 0.200 nan 8.310 nan 0.000 0.564 106 E N -0.139 119.996 120.200 -0.109 0.000 2.162 106 E HA 0.068 4.414 4.350 -0.006 0.000 0.193 106 E C -0.044 176.459 176.600 -0.162 0.000 0.953 106 E CA 0.292 56.597 56.400 -0.157 0.000 0.849 106 E CB 0.002 29.540 29.700 -0.269 0.000 0.810 106 E HN 0.752 nan 8.360 nan 0.000 0.470 107 H N -0.327 118.715 119.070 -0.047 0.000 2.525 107 H HA 0.240 4.793 4.556 -0.005 0.000 0.339 107 H C -0.260 175.108 175.328 0.066 0.000 1.109 107 H CA -0.165 55.839 56.048 -0.074 0.000 1.352 107 H CB 0.902 30.639 29.762 -0.042 0.000 1.461 107 H HN 0.094 nan 8.280 nan 0.000 0.533 108 H N 1.657 120.738 119.070 0.019 0.000 2.651 108 H HA 0.366 4.918 4.556 -0.006 0.000 0.353 108 H C -0.501 174.774 175.328 -0.088 0.000 1.178 108 H CA -1.088 54.935 56.048 -0.042 0.000 1.224 108 H CB 1.747 31.467 29.762 -0.070 0.000 1.702 108 H HN 0.279 nan 8.280 nan 0.000 0.550 109 I N 2.742 123.337 120.570 0.041 0.000 2.493 109 I HA 0.044 4.211 4.170 -0.006 0.000 0.279 109 I C -0.288 175.801 176.117 -0.047 0.000 1.045 109 I CA -0.612 60.660 61.300 -0.047 0.000 1.106 109 I CB 0.748 38.756 38.000 0.012 0.000 1.216 109 I HN 0.769 nan 8.210 nan 0.000 0.459 110 N N 3.913 122.569 118.700 -0.073 0.000 2.738 110 N HA -0.198 4.538 4.740 -0.006 0.000 0.249 110 N C 0.644 176.123 175.510 -0.051 0.000 1.047 110 N CA 1.104 54.117 53.050 -0.061 0.000 0.707 110 N CB -0.880 37.578 38.487 -0.048 0.000 0.937 110 N HN 0.697 nan 8.380 nan 0.000 0.545 111 S N -2.397 113.288 115.700 -0.026 0.000 2.981 111 S HA -0.247 4.220 4.470 -0.006 0.000 0.274 111 S C 0.079 174.525 174.600 -0.256 0.000 1.297 111 S CA 1.444 59.619 58.200 -0.041 0.000 1.266 111 S CB -0.665 62.515 63.200 -0.035 0.000 1.542 111 S HN 0.678 nan 8.310 nan 0.000 0.674 112 E N 0.745 120.809 120.200 -0.226 0.000 2.156 112 E HA 0.641 4.988 4.350 -0.006 0.000 0.279 112 E C -0.062 176.345 176.600 -0.321 0.000 0.965 112 E CA 0.025 56.264 56.400 -0.269 0.000 0.789 112 E CB 1.490 31.116 29.700 -0.123 0.000 1.098 112 E HN 0.422 nan 8.360 nan 0.000 0.397 113 A N 2.519 125.090 122.820 -0.414 0.000 2.320 113 A HA 0.600 4.917 4.320 -0.006 0.000 0.334 113 A C 0.261 177.774 177.584 -0.119 0.000 1.147 113 A CA -0.609 51.285 52.037 -0.239 0.000 0.820 113 A CB 1.026 19.855 19.000 -0.284 0.000 1.218 113 A HN 0.645 nan 8.150 nan 0.000 0.482 114 T N -1.677 112.849 114.554 -0.047 0.000 2.880 114 T HA 0.589 4.936 4.350 -0.006 0.000 0.279 114 T C 1.302 175.982 174.700 -0.033 0.000 0.990 114 T CA 0.091 62.177 62.100 -0.024 0.000 0.938 114 T CB 0.935 69.816 68.868 0.022 0.000 1.206 114 T HN 1.197 nan 8.240 nan 0.000 0.573 115 A N 0.204 123.018 122.820 -0.010 0.000 1.969 115 A HA 0.566 4.882 4.320 -0.006 0.000 0.218 115 A C 1.283 178.899 177.584 0.053 0.000 1.169 115 A CA 1.071 53.113 52.037 0.007 0.000 0.635 115 A CB -1.020 17.981 19.000 0.001 0.000 0.810 115 A HN 1.557 nan 8.150 nan 0.000 0.445 116 A N -1.668 121.191 122.820 0.066 0.000 2.601 116 A HA 0.653 4.969 4.320 -0.006 0.000 0.291 116 A C -1.020 176.645 177.584 0.134 0.000 1.075 116 A CA -0.325 51.796 52.037 0.139 0.000 0.671 116 A CB 0.796 19.903 19.000 0.179 0.000 1.277 116 A HN 0.213 nan 8.150 nan 0.000 0.417 117 E N 0.124 120.426 120.200 0.171 0.000 2.275 117 E HA 0.534 4.880 4.350 -0.006 0.000 0.270 117 E C -1.960 174.722 176.600 0.136 0.000 0.882 117 E CA -0.679 55.811 56.400 0.150 0.000 0.758 117 E CB 1.825 31.574 29.700 0.081 0.000 1.195 117 E HN 0.734 nan 8.360 nan 0.000 0.419 118 L N 4.615 125.968 121.223 0.216 0.000 2.282 118 L HA 0.418 4.754 4.340 -0.006 0.000 0.288 118 L C -1.508 175.545 176.870 0.306 0.000 1.033 118 L CA -0.110 54.872 54.840 0.237 0.000 0.807 118 L CB 0.983 43.262 42.059 0.367 0.000 1.209 118 L HN 0.612 nan 8.230 nan 0.000 0.423 119 H N 4.016 123.145 119.070 0.098 0.000 2.539 119 H HA 0.551 5.103 4.556 -0.006 0.000 0.332 119 H C -1.015 174.307 175.328 -0.010 0.000 1.031 119 H CA -1.160 54.919 56.048 0.051 0.000 1.206 119 H CB 1.837 31.578 29.762 -0.036 0.000 1.446 119 H HN 0.437 nan 8.280 nan 0.000 0.496 120 V N 5.384 125.438 119.914 0.233 0.000 2.293 120 V HA 0.094 4.211 4.120 -0.006 0.000 0.275 120 V C 0.037 176.255 176.094 0.206 0.000 1.021 120 V CA -0.736 61.707 62.300 0.238 0.000 0.815 120 V CB 0.973 33.033 31.823 0.396 0.000 1.025 120 V HN 0.482 nan 8.190 nan 0.000 0.448 121 V N 5.443 125.436 119.914 0.130 0.000 2.488 121 V HA 0.351 4.467 4.120 -0.006 0.000 0.277 121 V C 0.027 176.152 176.094 0.053 0.000 1.046 121 V CA -0.174 62.196 62.300 0.116 0.000 0.986 121 V CB 0.318 32.237 31.823 0.161 0.000 0.989 121 V HN 0.876 nan 8.190 nan 0.000 0.475 122 H N 3.351 122.442 119.070 0.034 0.000 2.797 122 H HA 0.790 5.342 4.556 -0.006 0.000 0.362 122 H C -0.758 174.699 175.328 0.216 0.000 1.183 122 H CA -0.674 55.431 56.048 0.095 0.000 1.197 122 H CB 1.709 31.500 29.762 0.047 0.000 1.835 122 H HN 0.703 nan 8.280 nan 0.000 0.567 123 Y N -1.959 118.559 120.300 0.363 0.000 2.534 123 Y HA 0.331 4.877 4.550 -0.005 0.000 0.345 123 Y C -0.914 175.139 175.900 0.255 0.000 1.031 123 Y CA -1.552 56.722 58.100 0.289 0.000 1.022 123 Y CB 1.062 39.601 38.460 0.132 0.000 1.292 123 Y HN 0.501 nan 8.280 nan 0.000 0.459 124 D N 2.366 122.909 120.400 0.238 0.000 2.385 124 D HA 0.040 4.677 4.640 -0.006 0.000 0.260 124 D C 1.037 177.434 176.300 0.161 0.000 1.326 124 D CA 0.876 54.784 54.000 -0.154 0.000 1.023 124 D CB 0.534 41.275 40.800 -0.099 0.000 1.083 124 D HN 0.709 nan 8.370 nan 0.000 0.517 125 S N 2.586 118.248 115.700 -0.064 0.000 2.453 125 S HA -0.218 4.248 4.470 -0.006 0.000 0.231 125 S C 1.714 176.305 174.600 -0.014 0.000 1.005 125 S CA 0.523 58.754 58.200 0.052 0.000 0.949 125 S CB -0.243 62.870 63.200 -0.145 0.000 0.774 125 S HN 0.603 nan 8.310 nan 0.000 0.510 126 Q N 0.714 120.446 119.800 -0.113 0.000 2.297 126 Q HA -0.071 4.265 4.340 -0.006 0.000 0.208 126 Q C 1.211 177.124 176.000 -0.145 0.000 0.981 126 Q CA 1.504 57.229 55.803 -0.130 0.000 0.876 126 Q CB -0.032 28.610 28.738 -0.160 0.000 0.921 126 Q HN 0.677 nan 8.270 nan 0.000 0.446 127 S N -1.891 113.701 115.700 -0.180 0.000 2.727 127 S HA 0.178 4.645 4.470 -0.006 0.000 0.249 127 S C -0.749 173.449 174.600 -0.669 0.000 1.079 127 S CA -0.384 57.539 58.200 -0.462 0.000 0.912 127 S CB 0.459 63.246 63.200 -0.688 0.000 0.861 127 S HN 0.222 nan 8.310 nan 0.000 0.484 128 Y N 1.233 121.563 120.300 0.049 0.000 2.587 128 Y HA 0.503 5.050 4.550 -0.006 0.000 0.337 128 Y C 1.619 177.563 175.900 0.073 0.000 1.065 128 Y CA -0.786 57.340 58.100 0.043 0.000 1.126 128 Y CB 0.926 39.401 38.460 0.025 0.000 1.279 128 Y HN 0.076 nan 8.280 nan 0.000 0.489 129 S N 0.122 115.896 115.700 0.123 0.000 2.317 129 S HA 0.016 4.483 4.470 -0.006 0.000 0.212 129 S C 0.784 175.312 174.600 -0.120 0.000 1.030 129 S CA 0.807 59.035 58.200 0.047 0.000 0.970 129 S CB -0.751 62.454 63.200 0.008 0.000 0.928 129 S HN 0.665 nan 8.310 nan 0.000 0.451 130 S N 0.690 116.202 115.700 -0.313 0.000 2.776 130 S HA 0.611 5.077 4.470 -0.006 0.000 0.306 130 S C 0.786 174.777 174.600 -1.016 0.000 1.114 130 S CA -0.417 57.408 58.200 -0.625 0.000 0.973 130 S CB 0.802 63.844 63.200 -0.263 0.000 1.250 130 S HN 0.337 nan 8.310 nan 0.000 0.549 131 L N 1.672 122.443 121.223 -0.754 0.000 1.988 131 L HA 0.003 4.340 4.340 -0.006 0.000 0.207 131 L C 2.649 179.403 176.870 -0.193 0.000 1.071 131 L CA 2.715 57.329 54.840 -0.376 0.000 0.744 131 L CB -1.403 40.624 42.059 -0.054 0.000 0.893 131 L HN 0.976 nan 8.230 nan 0.000 0.433 132 S N -1.318 114.305 115.700 -0.128 0.000 2.423 132 S HA -0.310 4.156 4.470 -0.006 0.000 0.238 132 S C 1.910 176.461 174.600 -0.081 0.000 1.028 132 S CA 1.627 59.793 58.200 -0.056 0.000 1.000 132 S CB -0.829 62.353 63.200 -0.031 0.000 0.797 132 S HN 0.712 nan 8.310 nan 0.000 0.487 133 E N 1.571 121.693 120.200 -0.130 0.000 2.016 133 E HA 0.014 4.360 4.350 -0.006 0.000 0.190 133 E C 2.307 178.761 176.600 -0.243 0.000 0.985 133 E CA 0.782 57.122 56.400 -0.100 0.000 0.802 133 E CB -0.466 29.234 29.700 0.000 0.000 0.762 133 E HN 0.631 nan 8.360 nan 0.000 0.448 134 A N 1.259 123.835 122.820 -0.408 0.000 2.076 134 A HA -0.109 4.208 4.320 -0.006 0.000 0.220 134 A C 2.324 179.651 177.584 -0.428 0.000 1.160 134 A CA 1.554 53.104 52.037 -0.812 0.000 0.653 134 A CB -0.722 17.957 19.000 -0.535 0.000 0.801 134 A HN 0.418 nan 8.150 nan 0.000 0.455 135 A N -0.843 121.852 122.820 -0.208 0.000 2.054 135 A HA -0.260 4.056 4.320 -0.006 0.000 0.223 135 A C 1.778 179.258 177.584 -0.173 0.000 1.169 135 A CA 1.900 53.900 52.037 -0.062 0.000 0.655 135 A CB -0.392 18.658 19.000 0.083 0.000 0.812 135 A HN 0.696 nan 8.150 nan 0.000 0.462 136 Q N -1.126 118.461 119.800 -0.355 0.000 2.141 136 Q HA 0.174 4.510 4.340 -0.006 0.000 0.248 136 Q C -0.840 175.004 176.000 -0.260 0.000 0.834 136 Q CA -0.249 55.275 55.803 -0.466 0.000 1.096 136 Q CB 0.772 29.107 28.738 -0.672 0.000 1.189 136 Q HN 0.257 nan 8.270 nan 0.000 0.471 137 K N 1.328 121.592 120.400 -0.227 0.000 2.207 137 K HA 0.446 4.762 4.320 -0.006 0.000 0.255 137 K C -2.715 173.853 176.600 -0.054 0.000 0.941 137 K CA -2.488 53.721 56.287 -0.131 0.000 0.825 137 K CB 1.351 33.725 32.500 -0.209 0.000 1.119 137 K HN -0.160 nan 8.250 nan 0.000 0.430 138 P HA 0.005 nan 4.420 nan 0.000 0.262 138 P C -0.311 177.025 177.300 0.059 0.000 1.199 138 P CA 0.550 63.671 63.100 0.035 0.000 0.763 138 P CB 0.465 32.193 31.700 0.046 0.000 0.790 139 Q N 1.509 121.348 119.800 0.064 0.000 2.460 139 Q HA -0.183 4.153 4.340 -0.006 0.000 0.248 139 Q C 1.468 177.571 176.000 0.172 0.000 0.847 139 Q CA 1.396 57.266 55.803 0.112 0.000 1.214 139 Q CB -2.463 26.353 28.738 0.131 0.000 1.523 139 Q HN 0.743 nan 8.270 nan 0.000 0.602 140 G N 0.037 108.878 108.800 0.069 0.000 2.418 140 G HA2 0.029 3.986 3.960 -0.006 0.000 0.217 140 G HA3 0.029 3.986 3.960 -0.006 0.000 0.217 140 G C 0.852 175.858 174.900 0.178 0.000 1.158 140 G CA 0.555 45.657 45.100 0.003 0.000 0.771 140 G HN 0.222 nan 8.290 nan 0.000 0.545 141 L N -0.120 121.177 121.223 0.124 0.000 2.334 141 L HA 0.725 5.061 4.340 -0.006 0.000 0.270 141 L C -0.261 176.547 176.870 -0.105 0.000 1.018 141 L CA -0.989 53.914 54.840 0.104 0.000 0.811 141 L CB 2.154 44.213 42.059 -0.001 0.000 1.271 141 L HN 0.094 nan 8.230 nan 0.000 0.443 142 A N 1.748 124.398 122.820 -0.284 0.000 2.446 142 A HA 0.690 5.006 4.320 -0.006 0.000 0.282 142 A C -1.027 176.279 177.584 -0.464 0.000 1.102 142 A CA -0.396 51.242 52.037 -0.665 0.000 0.737 142 A CB 1.314 19.451 19.000 -1.437 0.000 1.212 142 A HN 0.333 nan 8.150 nan 0.000 0.434 143 V N 2.780 122.310 119.914 -0.640 0.000 2.769 143 V HA 0.556 4.672 4.120 -0.006 0.000 0.312 143 V C -0.164 175.695 176.094 -0.392 0.000 1.058 143 V CA -0.622 61.340 62.300 -0.563 0.000 0.952 143 V CB 1.837 32.941 31.823 -1.198 0.000 1.019 143 V HN 0.764 nan 8.190 nan 0.000 0.445 144 L N 2.787 123.944 121.223 -0.110 0.000 2.305 144 L HA 0.696 5.033 4.340 -0.006 0.000 0.284 144 L C 0.503 177.526 176.870 0.256 0.000 1.013 144 L CA -0.323 54.519 54.840 0.004 0.000 0.819 144 L CB 1.683 43.729 42.059 -0.021 0.000 1.227 144 L HN 0.815 nan 8.230 nan 0.000 0.417 145 G N 4.125 113.171 108.800 0.410 0.000 2.370 145 G HA2 0.626 4.582 3.960 -0.006 0.000 0.317 145 G HA3 0.626 4.582 3.960 -0.006 0.000 0.317 145 G C -0.909 174.293 174.900 0.503 0.000 1.162 145 G CA -0.283 45.192 45.100 0.625 0.000 0.922 145 G HN 0.319 nan 8.290 nan 0.000 0.454 146 I N 2.457 123.294 120.570 0.444 0.000 2.355 146 I HA 0.295 4.461 4.170 -0.006 0.000 0.288 146 I C 0.221 176.529 176.117 0.319 0.000 0.999 146 I CA -0.491 61.031 61.300 0.370 0.000 1.163 146 I CB 1.711 39.901 38.000 0.318 0.000 1.316 146 I HN 0.278 nan 8.210 nan 0.000 0.454 147 L N 6.819 128.211 121.223 0.282 0.000 2.371 147 L HA 0.460 4.796 4.340 -0.006 0.000 0.272 147 L C -0.328 176.633 176.870 0.151 0.000 1.124 147 L CA -0.253 54.713 54.840 0.211 0.000 0.816 147 L CB 0.641 42.819 42.059 0.198 0.000 1.129 147 L HN 0.417 nan 8.230 nan 0.000 0.448 148 I N 2.620 123.251 120.570 0.103 0.000 2.389 148 I HA 0.298 4.464 4.170 -0.006 0.000 0.288 148 I C -0.198 175.920 176.117 0.001 0.000 0.999 148 I CA -0.414 60.903 61.300 0.029 0.000 1.129 148 I CB 1.726 39.716 38.000 -0.017 0.000 1.288 148 I HN 0.654 nan 8.210 nan 0.000 0.444 149 E N 4.199 124.389 120.200 -0.017 0.000 2.243 149 E HA 0.588 4.935 4.350 -0.006 0.000 0.260 149 E C -1.010 175.561 176.600 -0.048 0.000 0.985 149 E CA -0.881 55.507 56.400 -0.020 0.000 0.858 149 E CB 2.569 32.267 29.700 -0.004 0.000 1.210 149 E HN 0.221 nan 8.360 nan 0.000 0.411 150 V N 1.907 121.797 119.914 -0.039 0.000 2.716 150 V HA 0.060 4.177 4.120 -0.006 0.000 0.304 150 V C 0.627 176.698 176.094 -0.038 0.000 1.053 150 V CA -0.246 62.026 62.300 -0.047 0.000 0.984 150 V CB 1.553 33.354 31.823 -0.037 0.000 1.021 150 V HN 0.691 nan 8.190 nan 0.000 0.467 151 E N 0.677 120.863 120.200 -0.023 0.000 2.244 151 E HA 0.070 4.417 4.350 -0.006 0.000 0.196 151 E C 0.991 177.578 176.600 -0.022 0.000 0.939 151 E CA 0.455 56.843 56.400 -0.020 0.000 0.884 151 E CB 0.297 29.988 29.700 -0.014 0.000 0.850 151 E HN 0.741 nan 8.360 nan 0.000 0.481 152 T N 0.380 114.921 114.554 -0.022 0.000 2.922 152 T HA 0.220 4.566 4.350 -0.006 0.000 0.285 152 T C -0.105 174.577 174.700 -0.030 0.000 1.005 152 T CA -0.588 61.498 62.100 -0.022 0.000 1.061 152 T CB 1.439 70.298 68.868 -0.015 0.000 1.007 152 T HN -0.237 nan 8.240 nan 0.000 0.502 153 E N 2.777 122.959 120.200 -0.030 0.000 2.324 153 E HA 0.150 4.496 4.350 -0.006 0.000 0.271 153 E C -0.213 176.368 176.600 -0.032 0.000 1.028 153 E CA -0.168 56.210 56.400 -0.037 0.000 0.890 153 E CB 0.321 29.999 29.700 -0.037 0.000 1.004 153 E HN 0.561 nan 8.360 nan 0.000 0.431 154 N N 6.703 125.384 118.700 -0.031 0.000 2.437 154 N HA 0.137 4.873 4.740 -0.006 0.000 0.243 154 N C -1.953 173.557 175.510 0.000 0.000 1.041 154 N CA -2.040 51.013 53.050 0.006 0.000 0.940 154 N CB 1.164 39.667 38.487 0.027 0.000 1.133 154 N HN 0.375 nan 8.380 nan 0.000 0.506 155 P HA -0.135 nan 4.420 nan 0.000 0.217 155 P C 0.954 178.098 177.300 -0.260 0.000 1.150 155 P CA 0.940 63.953 63.100 -0.146 0.000 0.832 155 P CB 0.284 31.924 31.700 -0.100 0.000 0.787 156 A N -0.406 122.375 122.820 -0.066 0.000 1.908 156 A HA -0.216 4.101 4.320 -0.006 0.000 0.218 156 A C 2.172 179.645 177.584 -0.185 0.000 1.181 156 A CA 1.567 53.587 52.037 -0.029 0.000 0.627 156 A CB -1.940 17.124 19.000 0.106 0.000 0.818 156 A HN 0.132 nan 8.150 nan 0.000 0.445 157 Y N 0.104 120.315 120.300 -0.148 0.000 2.457 157 Y HA -0.063 4.483 4.550 -0.007 0.000 0.292 157 Y C 1.936 177.692 175.900 -0.241 0.000 1.125 157 Y CA 0.841 58.852 58.100 -0.149 0.000 1.254 157 Y CB -0.111 38.303 38.460 -0.078 0.000 1.012 157 Y HN 0.305 nan 8.280 nan 0.000 0.555 158 D N -0.802 119.478 120.400 -0.199 0.000 2.263 158 D HA -0.159 4.477 4.640 -0.006 0.000 0.208 158 D C 1.397 177.514 176.300 -0.306 0.000 0.971 158 D CA 1.183 55.043 54.000 -0.234 0.000 0.867 158 D CB -0.294 40.363 40.800 -0.238 0.000 0.929 158 D HN 0.536 nan 8.370 nan 0.000 0.492 159 H N -0.671 118.155 119.070 -0.407 0.000 2.541 159 H HA 0.001 4.553 4.556 -0.006 0.000 0.289 159 H C 1.746 176.765 175.328 -0.516 0.000 1.054 159 H CA 0.463 56.134 56.048 -0.628 0.000 1.250 159 H CB 0.401 29.302 29.762 -1.436 0.000 1.369 159 H HN 0.212 nan 8.280 nan 0.000 0.578 160 I N -1.038 119.368 120.570 -0.273 0.000 4.197 160 I HA -0.065 4.101 4.170 -0.006 0.000 0.307 160 I C 1.324 177.364 176.117 -0.129 0.000 1.236 160 I CA 0.213 61.418 61.300 -0.158 0.000 1.321 160 I CB 0.409 38.346 38.000 -0.103 0.000 1.309 160 I HN 0.120 nan 8.210 nan 0.000 0.450 161 L N 0.228 121.377 121.223 -0.123 0.000 2.217 161 L HA -0.032 4.305 4.340 -0.006 0.000 0.211 161 L C 2.315 179.101 176.870 -0.140 0.000 1.107 161 L CA 0.898 55.664 54.840 -0.122 0.000 0.783 161 L CB -0.501 41.504 42.059 -0.091 0.000 0.919 161 L HN 0.130 nan 8.230 nan 0.000 0.442 162 S N -0.101 115.514 115.700 -0.142 0.000 2.481 162 S HA -0.034 4.432 4.470 -0.006 0.000 0.231 162 S C 1.666 176.107 174.600 -0.265 0.000 0.996 162 S CA 0.870 58.991 58.200 -0.132 0.000 0.942 162 S CB -0.056 63.091 63.200 -0.089 0.000 0.768 162 S HN 0.384 nan 8.310 nan 0.000 0.520 163 R N 0.176 120.502 120.500 -0.290 0.000 2.509 163 R HA 0.392 4.728 4.340 -0.006 0.000 0.300 163 R C 1.136 177.202 176.300 -0.389 0.000 0.985 163 R CA -0.098 55.766 56.100 -0.394 0.000 1.092 163 R CB 0.006 30.202 30.300 -0.174 0.000 1.237 163 R HN 0.270 nan 8.270 nan 0.000 0.546 164 L N 0.344 121.370 121.223 -0.329 0.000 2.201 164 L HA -0.162 4.175 4.340 -0.006 0.000 0.212 164 L C 1.960 178.751 176.870 -0.132 0.000 1.105 164 L CA 1.333 56.060 54.840 -0.188 0.000 0.775 164 L CB -0.374 41.593 42.059 -0.152 0.000 0.913 164 L HN 0.413 nan 8.230 nan 0.000 0.440 165 H N -1.443 117.619 119.070 -0.014 0.000 2.521 165 H HA -0.062 4.489 4.556 -0.007 0.000 0.286 165 H C 1.654 177.001 175.328 0.032 0.000 1.034 165 H CA 0.748 56.796 56.048 0.001 0.000 1.278 165 H CB -0.551 29.211 29.762 -0.001 0.000 1.386 165 H HN 0.380 nan 8.280 nan 0.000 0.567 166 E N 0.917 121.193 120.200 0.127 0.000 2.216 166 E HA 0.013 4.359 4.350 -0.006 0.000 0.192 166 E C 0.944 177.616 176.600 0.120 0.000 0.988 166 E CA 1.139 57.640 56.400 0.169 0.000 0.834 166 E CB 0.162 29.908 29.700 0.077 0.000 0.772 166 E HN 0.781 nan 8.360 nan 0.000 0.479 167 I N -1.934 118.681 120.570 0.076 0.000 3.399 167 I HA 0.300 4.466 4.170 -0.006 0.000 0.345 167 I C 1.213 177.381 176.117 0.085 0.000 1.512 167 I CA -0.514 60.841 61.300 0.092 0.000 1.047 167 I CB 0.347 38.389 38.000 0.070 0.000 1.552 167 I HN -0.168 nan 8.210 nan 0.000 0.494 168 R N 0.876 121.435 120.500 0.097 0.000 2.115 168 R HA -0.123 4.213 4.340 -0.006 0.000 0.239 168 R C -0.039 176.171 176.300 -0.149 0.000 1.133 168 R CA 1.841 57.911 56.100 -0.050 0.000 0.935 168 R CB -0.382 29.842 30.300 -0.126 0.000 0.853 168 R HN 0.385 nan 8.270 nan 0.000 0.433 169 Y N 0.942 121.268 120.300 0.043 0.000 2.307 169 Y HA 0.141 4.687 4.550 -0.006 0.000 0.324 169 Y C 0.587 176.501 175.900 0.024 0.000 1.238 169 Y CA -0.720 57.399 58.100 0.032 0.000 1.280 169 Y CB 0.336 38.810 38.460 0.023 0.000 1.248 169 Y HN -0.089 nan 8.280 nan 0.000 0.508 170 K N 2.111 122.600 120.400 0.148 0.000 2.511 170 K HA -0.141 4.176 4.320 -0.006 0.000 0.280 170 K C -0.476 176.167 176.600 0.071 0.000 1.008 170 K CA 0.890 57.214 56.287 0.062 0.000 1.050 170 K CB 0.031 32.529 32.500 -0.003 0.000 0.889 170 K HN 0.885 nan 8.250 nan 0.000 0.484 171 D N 1.083 121.520 120.400 0.061 0.000 2.704 171 D HA -0.170 4.466 4.640 -0.006 0.000 0.186 171 D C -0.551 175.802 176.300 0.088 0.000 0.957 171 D CA 1.061 55.102 54.000 0.068 0.000 1.011 171 D CB -0.685 40.133 40.800 0.031 0.000 1.064 171 D HN 0.709 nan 8.370 nan 0.000 0.453 172 Q N 0.969 120.834 119.800 0.109 0.000 2.373 172 Q HA 0.392 4.729 4.340 -0.006 0.000 0.255 172 Q C 0.810 176.885 176.000 0.124 0.000 0.980 172 Q CA 0.315 56.182 55.803 0.107 0.000 0.882 172 Q CB 1.459 30.276 28.738 0.132 0.000 1.249 172 Q HN 0.376 nan 8.270 nan 0.000 0.438 173 K N -0.455 120.006 120.400 0.101 0.000 2.399 173 K HA 0.814 5.130 4.320 -0.006 0.000 0.260 173 K C -0.736 175.912 176.600 0.081 0.000 1.049 173 K CA -0.790 55.566 56.287 0.115 0.000 0.890 173 K CB 2.321 34.869 32.500 0.081 0.000 1.430 173 K HN 0.546 nan 8.250 nan 0.000 0.459 174 T N -0.995 113.606 114.554 0.078 0.000 2.676 174 T HA 0.306 4.652 4.350 -0.006 0.000 0.308 174 T C -1.599 173.135 174.700 0.057 0.000 1.740 174 T CA -0.631 61.503 62.100 0.058 0.000 0.982 174 T CB 1.518 70.418 68.868 0.052 0.000 1.724 174 T HN 0.581 nan 8.240 nan 0.000 0.497 175 S N 0.413 116.139 115.700 0.045 0.000 2.578 175 S HA 0.854 5.320 4.470 -0.006 0.000 0.301 175 S C -0.534 174.093 174.600 0.045 0.000 1.091 175 S CA -0.457 57.770 58.200 0.044 0.000 1.032 175 S CB 1.449 64.667 63.200 0.030 0.000 1.064 175 S HN 1.163 nan 8.310 nan 0.000 0.508 176 V N 0.042 119.990 119.914 0.057 0.000 2.876 176 V HA 0.716 4.832 4.120 -0.006 0.000 0.312 176 V C -3.173 172.960 176.094 0.064 0.000 1.085 176 V CA -3.013 59.325 62.300 0.063 0.000 0.945 176 V CB 1.283 33.161 31.823 0.092 0.000 1.017 176 V HN 0.568 nan 8.190 nan 0.000 0.428 177 P HA 0.240 nan 4.420 nan 0.000 0.267 177 P C -2.567 174.761 177.300 0.047 0.000 1.209 177 P CA -0.703 62.413 63.100 0.028 0.000 0.763 177 P CB -0.146 31.563 31.700 0.015 0.000 0.816 178 P HA -0.025 nan 4.420 nan 0.000 0.262 178 P C -0.810 176.430 177.300 -0.099 0.000 1.199 178 P CA 0.509 63.563 63.100 -0.077 0.000 0.763 178 P CB -0.033 31.596 31.700 -0.118 0.000 0.790 179 F N 0.207 119.988 119.950 -0.282 0.000 2.631 179 F HA 0.638 5.161 4.527 -0.007 0.000 0.350 179 F C 0.351 176.015 175.800 -0.227 0.000 1.080 179 F CA -1.676 56.088 58.000 -0.393 0.000 1.026 179 F CB 0.642 39.110 39.000 -0.887 0.000 1.347 179 F HN 0.169 nan 8.300 nan 0.000 0.501 180 S N 0.793 116.459 115.700 -0.058 0.000 2.405 180 S HA 0.252 4.719 4.470 -0.006 0.000 0.291 180 S C 0.658 175.181 174.600 -0.128 0.000 1.137 180 S CA -0.635 57.491 58.200 -0.124 0.000 1.061 180 S CB 0.267 63.458 63.200 -0.015 0.000 1.001 180 S HN 0.578 nan 8.310 nan 0.000 0.507 181 V N 6.223 125.903 119.914 -0.390 0.000 2.515 181 V HA -0.069 4.048 4.120 -0.006 0.000 0.250 181 V C 2.664 178.427 176.094 -0.552 0.000 1.058 181 V CA 1.647 63.721 62.300 -0.376 0.000 1.064 181 V CB -0.784 30.811 31.823 -0.379 0.000 0.675 181 V HN 0.781 nan 8.190 nan 0.000 0.461 182 R N 1.195 121.425 120.500 -0.451 0.000 2.139 182 R HA -0.205 4.131 4.340 -0.006 0.000 0.243 182 R C 1.881 177.953 176.300 -0.380 0.000 1.145 182 R CA 1.607 57.389 56.100 -0.530 0.000 0.976 182 R CB -0.510 29.677 30.300 -0.189 0.000 0.866 182 R HN 0.434 nan 8.270 nan 0.000 0.449 183 E N -0.592 119.499 120.200 -0.181 0.000 2.478 183 E HA 0.025 4.371 4.350 -0.006 0.000 0.198 183 E C 1.252 177.865 176.600 0.022 0.000 1.046 183 E CA 0.458 56.838 56.400 -0.032 0.000 0.870 183 E CB 0.030 29.762 29.700 0.054 0.000 0.818 183 E HN 0.401 nan 8.360 nan 0.000 0.527 184 L N -0.312 120.863 121.223 -0.080 0.000 2.446 184 L HA 0.123 4.460 4.340 -0.006 0.000 0.219 184 L C 0.075 177.188 176.870 0.404 0.000 1.116 184 L CA -0.189 54.695 54.840 0.074 0.000 0.844 184 L CB 0.023 42.004 42.059 -0.130 0.000 0.970 184 L HN 0.003 nan 8.230 nan 0.000 0.457 185 F N 1.047 121.045 119.950 0.080 0.000 2.371 185 F HA 0.372 4.895 4.527 -0.007 0.000 0.329 185 F C -1.655 174.116 175.800 -0.048 0.000 1.107 185 F CA -4.131 53.855 58.000 -0.023 0.000 1.137 185 F CB -0.760 38.132 39.000 -0.180 0.000 1.214 185 F HN -0.227 nan 8.300 nan 0.000 0.536 186 P HA -0.038 nan 4.420 nan 0.000 0.269 186 P C 0.363 177.659 177.300 -0.007 0.000 1.217 186 P CA -0.069 63.049 63.100 0.030 0.000 0.783 186 P CB 0.769 32.463 31.700 -0.010 0.000 0.898 187 Q N 0.903 120.707 119.800 0.007 0.000 2.124 187 Q HA -0.172 4.164 4.340 -0.006 0.000 0.202 187 Q C 0.312 176.299 176.000 -0.021 0.000 0.977 187 Q CA 1.392 57.195 55.803 -0.001 0.000 0.850 187 Q CB 0.153 28.896 28.738 0.009 0.000 0.901 187 Q HN 0.534 nan 8.270 nan 0.000 0.429 188 Q N 0.518 120.299 119.800 -0.031 0.000 2.322 188 Q HA 0.393 4.730 4.340 -0.006 0.000 0.265 188 Q C -1.185 174.785 176.000 -0.050 0.000 0.985 188 Q CA -0.304 55.481 55.803 -0.029 0.000 0.849 188 Q CB 1.814 30.539 28.738 -0.021 0.000 1.274 188 Q HN 0.238 nan 8.270 nan 0.000 0.449 189 L N 3.802 125.009 121.223 -0.027 0.000 2.494 189 L HA 0.224 4.561 4.340 -0.006 0.000 0.251 189 L C -0.206 176.825 176.870 0.268 0.000 1.119 189 L CA -0.496 54.364 54.840 0.035 0.000 1.026 189 L CB 0.223 42.242 42.059 -0.066 0.000 1.370 189 L HN 0.568 nan 8.230 nan 0.000 0.426 190 Q N 2.930 122.629 119.800 -0.167 0.000 3.456 190 Q HA -0.154 4.182 4.340 -0.006 0.000 0.333 190 Q C -0.710 175.092 176.000 -0.329 0.000 1.468 190 Q CA 1.045 56.474 55.803 -0.624 0.000 0.845 190 Q CB -0.600 27.367 28.738 -1.286 0.000 1.207 190 Q HN 0.520 nan 8.270 nan 0.000 0.540 191 F N -0.282 119.432 119.950 -0.392 0.000 2.686 191 F HA 0.751 5.274 4.527 -0.006 0.000 0.311 191 F C -1.626 173.943 175.800 -0.385 0.000 1.128 191 F CA -1.864 55.884 58.000 -0.420 0.000 0.946 191 F CB 1.087 39.822 39.000 -0.441 0.000 1.336 191 F HN 0.139 nan 8.300 nan 0.000 0.457 192 F N 1.568 121.726 119.950 0.347 0.000 2.458 192 F HA 0.695 5.219 4.527 -0.006 0.000 0.336 192 F C 0.136 176.174 175.800 0.396 0.000 1.114 192 F CA -0.731 57.447 58.000 0.297 0.000 0.987 192 F CB 1.958 41.074 39.000 0.194 0.000 1.130 192 F HN 0.602 nan 8.300 nan 0.000 0.458 193 R N 3.025 123.872 120.500 0.580 0.000 2.711 193 R HA 0.681 5.018 4.340 -0.006 0.000 0.284 193 R C -1.816 174.813 176.300 0.549 0.000 0.968 193 R CA -0.738 55.642 56.100 0.468 0.000 0.924 193 R CB 1.910 32.436 30.300 0.377 0.000 1.162 193 R HN 0.805 nan 8.270 nan 0.000 0.465 194 Y N -0.109 120.352 120.300 0.267 0.000 2.687 194 Y HA 0.340 4.886 4.550 -0.006 0.000 0.338 194 Y C -1.931 174.108 175.900 0.232 0.000 1.189 194 Y CA -1.362 56.884 58.100 0.243 0.000 1.097 194 Y CB 0.845 39.395 38.460 0.150 0.000 1.342 194 Y HN 0.435 nan 8.280 nan 0.000 0.461 195 N N 1.578 120.446 118.700 0.281 0.000 2.430 195 N HA 0.543 5.279 4.740 -0.006 0.000 0.265 195 N C -0.115 175.554 175.510 0.265 0.000 1.100 195 N CA 0.712 53.864 53.050 0.169 0.000 0.961 195 N CB 1.682 40.279 38.487 0.183 0.000 1.075 195 N HN 1.050 nan 8.380 nan 0.000 0.478 196 G N 0.096 109.023 108.800 0.212 0.000 3.247 196 G HA2 0.640 4.596 3.960 -0.006 0.000 0.226 196 G HA3 0.640 4.596 3.960 -0.006 0.000 0.226 196 G C -0.752 174.360 174.900 0.354 0.000 1.220 196 G CA -0.309 45.034 45.100 0.405 0.000 0.875 196 G HN 0.538 nan 8.290 nan 0.000 0.606 197 S N -1.790 114.178 115.700 0.447 0.000 2.840 197 S HA 0.706 5.172 4.470 -0.006 0.000 0.307 197 S C -0.640 174.181 174.600 0.368 0.000 1.180 197 S CA -0.786 57.598 58.200 0.307 0.000 0.846 197 S CB 0.836 64.165 63.200 0.215 0.000 1.233 197 S HN 0.538 nan 8.310 nan 0.000 0.548 198 L N 1.365 122.708 121.223 0.200 0.000 2.436 198 L HA 0.368 4.705 4.340 -0.006 0.000 0.265 198 L C 1.337 178.311 176.870 0.174 0.000 1.168 198 L CA -0.141 54.797 54.840 0.163 0.000 0.815 198 L CB 1.018 43.089 42.059 0.019 0.000 1.109 198 L HN 1.069 nan 8.230 nan 0.000 0.462 199 T N -3.126 111.566 114.554 0.229 0.000 3.223 199 T HA 0.167 4.514 4.350 -0.006 0.000 0.259 199 T C 0.244 175.024 174.700 0.133 0.000 1.015 199 T CA -0.206 62.017 62.100 0.205 0.000 0.908 199 T CB -0.507 68.494 68.868 0.222 0.000 1.054 199 T HN 0.737 nan 8.240 nan 0.000 0.567 200 T N -1.657 112.794 114.554 -0.172 0.000 2.868 200 T HA 0.614 4.960 4.350 -0.006 0.000 0.306 200 T C -3.460 170.614 174.700 -1.043 0.000 1.224 200 T CA -2.122 59.498 62.100 -0.800 0.000 1.012 200 T CB 1.602 70.172 68.868 -0.497 0.000 1.221 200 T HN -0.239 nan 8.240 nan 0.000 0.499 201 P HA 0.206 nan 4.420 nan 0.000 0.268 201 P C -1.888 174.861 177.300 -0.919 0.000 1.208 201 P CA -1.018 61.130 63.100 -1.586 0.000 0.777 201 P CB -0.031 29.963 31.700 -2.844 0.000 0.875 202 P HA 0.026 nan 4.420 nan 0.000 0.234 202 P C -0.452 176.515 177.300 -0.555 0.000 1.167 202 P CA 0.383 63.106 63.100 -0.628 0.000 0.763 202 P CB -0.315 30.889 31.700 -0.827 0.000 0.835 203 c N -3.708 114.570 118.600 -0.535 0.000 4.588 203 c HA -0.166 4.400 4.570 -0.006 0.000 0.295 203 c C 0.559 174.612 174.090 -0.062 0.000 1.316 203 c CA -0.801 55.390 56.329 -0.231 0.000 2.041 203 c CB -3.478 38.968 42.510 -0.107 0.000 1.224 203 c HN 0.338 nan 8.230 nan 0.000 0.779 204 Y N -0.296 120.003 120.300 -0.001 0.000 2.805 204 Y HA 0.079 4.626 4.550 -0.005 0.000 0.337 204 Y C 1.378 177.302 175.900 0.041 0.000 1.252 204 Y CA 0.331 58.441 58.100 0.017 0.000 1.515 204 Y CB 0.379 38.838 38.460 -0.002 0.000 1.305 204 Y HN 0.426 nan 8.280 nan 0.000 0.600 205 Q N 2.001 121.937 119.800 0.226 0.000 3.135 205 Q HA 0.089 4.426 4.340 -0.006 0.000 0.344 205 Q C 0.310 176.377 176.000 0.113 0.000 1.321 205 Q CA -0.156 55.742 55.803 0.158 0.000 1.050 205 Q CB 0.284 29.105 28.738 0.137 0.000 1.498 205 Q HN 0.725 nan 8.270 nan 0.000 0.503 206 S N -2.305 113.455 115.700 0.099 0.000 2.666 206 S HA 0.155 4.622 4.470 -0.006 0.000 0.239 206 S C 0.515 175.117 174.600 0.003 0.000 1.031 206 S CA -0.389 57.837 58.200 0.042 0.000 1.015 206 S CB 0.522 63.729 63.200 0.012 0.000 0.981 206 S HN 0.121 nan 8.310 nan 0.000 0.547 207 V N 2.990 122.890 119.914 -0.024 0.000 2.488 207 V HA 0.412 4.528 4.120 -0.006 0.000 0.277 207 V C -0.158 175.811 176.094 -0.208 0.000 1.046 207 V CA -0.597 61.579 62.300 -0.207 0.000 0.986 207 V CB 1.078 32.654 31.823 -0.411 0.000 0.989 207 V HN 0.508 nan 8.190 nan 0.000 0.475 208 L N 6.507 127.548 121.223 -0.303 0.000 2.314 208 L HA 0.489 4.825 4.340 -0.006 0.000 0.275 208 L C -0.540 176.115 176.870 -0.359 0.000 1.068 208 L CA -0.090 54.603 54.840 -0.245 0.000 0.894 208 L CB 0.069 41.993 42.059 -0.224 0.000 1.275 208 L HN 0.621 nan 8.230 nan 0.000 0.432 209 W N 3.493 124.531 121.300 -0.437 0.000 2.150 209 W HA 0.447 5.103 4.660 -0.007 0.000 0.341 209 W C 0.321 176.635 176.519 -0.341 0.000 1.276 209 W CA -0.022 57.050 57.345 -0.455 0.000 1.238 209 W CB 0.989 30.006 29.460 -0.740 0.000 1.128 209 W HN 0.340 nan 8.180 nan 0.000 0.581 210 T N 2.126 116.703 114.554 0.039 0.000 3.078 210 T HA 0.280 4.626 4.350 -0.006 0.000 0.328 210 T C -1.178 173.454 174.700 -0.112 0.000 0.987 210 T CA -0.643 61.355 62.100 -0.170 0.000 1.049 210 T CB 0.543 69.054 68.868 -0.594 0.000 1.011 210 T HN 0.055 nan 8.240 nan 0.000 0.463 211 V N 4.760 124.729 119.914 0.092 0.000 2.333 211 V HA 0.432 4.548 4.120 -0.006 0.000 0.274 211 V C -0.021 176.169 176.094 0.160 0.000 1.028 211 V CA -0.800 61.614 62.300 0.191 0.000 0.851 211 V CB -0.072 31.889 31.823 0.231 0.000 1.000 211 V HN 0.762 nan 8.190 nan 0.000 0.456 212 F N 3.192 123.276 119.950 0.223 0.000 2.553 212 F HA 0.082 4.605 4.527 -0.006 0.000 0.356 212 F C 1.568 177.457 175.800 0.149 0.000 1.142 212 F CA 0.378 58.465 58.000 0.145 0.000 1.322 212 F CB 0.389 39.428 39.000 0.065 0.000 1.126 212 F HN 0.500 nan 8.300 nan 0.000 0.599 213 N N 0.743 119.541 118.700 0.164 0.000 2.290 213 N HA -0.058 4.678 4.740 -0.006 0.000 0.179 213 N C 0.423 176.010 175.510 0.127 0.000 1.016 213 N CA 0.677 53.781 53.050 0.091 0.000 0.871 213 N CB 0.243 38.528 38.487 -0.337 0.000 0.987 213 N HN 0.258 nan 8.380 nan 0.000 0.431 214 R N 0.979 121.531 120.500 0.086 0.000 2.582 214 R HA 0.253 4.589 4.340 -0.006 0.000 0.271 214 R C -0.166 176.205 176.300 0.119 0.000 1.078 214 R CA -0.118 56.024 56.100 0.070 0.000 1.127 214 R CB 0.416 30.728 30.300 0.020 0.000 1.038 214 R HN 0.216 nan 8.270 nan 0.000 0.500 215 R N -0.035 120.521 120.500 0.093 0.000 2.828 215 R HA 0.645 4.981 4.340 -0.006 0.000 0.264 215 R C -0.554 175.792 176.300 0.077 0.000 1.022 215 R CA -0.660 55.501 56.100 0.101 0.000 1.021 215 R CB 1.407 31.759 30.300 0.086 0.000 1.163 215 R HN 0.731 nan 8.270 nan 0.000 0.494 216 A N 1.063 123.933 122.820 0.083 0.000 2.324 216 A HA 0.517 4.833 4.320 -0.006 0.000 0.330 216 A C -0.980 176.589 177.584 -0.026 0.000 1.165 216 A CA -0.651 51.423 52.037 0.063 0.000 0.813 216 A CB 0.825 19.912 19.000 0.144 0.000 1.197 216 A HN 0.609 nan 8.150 nan 0.000 0.484 217 Q N 0.936 120.704 119.800 -0.052 0.000 2.337 217 Q HA 0.681 5.017 4.340 -0.006 0.000 0.266 217 Q C -0.858 175.048 176.000 -0.157 0.000 1.023 217 Q CA -0.481 55.267 55.803 -0.091 0.000 0.829 217 Q CB 2.565 31.277 28.738 -0.042 0.000 1.306 217 Q HN 0.790 nan 8.270 nan 0.000 0.449 218 I N -1.823 118.638 120.570 -0.182 0.000 2.730 218 I HA 0.569 4.736 4.170 -0.006 0.000 0.298 218 I C 0.101 176.149 176.117 -0.114 0.000 1.089 218 I CA -1.045 60.141 61.300 -0.190 0.000 1.041 218 I CB 2.167 39.981 38.000 -0.309 0.000 1.235 218 I HN 0.634 nan 8.210 nan 0.000 0.423 219 S N 4.421 120.069 115.700 -0.087 0.000 2.569 219 S HA 0.016 4.483 4.470 -0.006 0.000 0.274 219 S C 0.889 175.451 174.600 -0.063 0.000 1.353 219 S CA -0.162 58.001 58.200 -0.062 0.000 1.023 219 S CB 0.897 64.067 63.200 -0.051 0.000 0.876 219 S HN 0.899 nan 8.310 nan 0.000 0.540 220 M N 2.717 122.289 119.600 -0.047 0.000 2.279 220 M HA 0.121 4.597 4.480 -0.006 0.000 0.264 220 M C 1.828 178.101 176.300 -0.045 0.000 1.062 220 M CA 1.958 57.233 55.300 -0.042 0.000 1.099 220 M CB -1.456 31.126 32.600 -0.029 0.000 1.394 220 M HN 0.898 nan 8.290 nan 0.000 0.426 221 G N -0.579 108.194 108.800 -0.045 0.000 2.402 221 G HA2 -0.207 3.749 3.960 -0.006 0.000 0.216 221 G HA3 -0.207 3.749 3.960 -0.006 0.000 0.216 221 G C 1.448 176.313 174.900 -0.059 0.000 1.162 221 G CA 0.644 45.717 45.100 -0.045 0.000 0.777 221 G HN 0.600 nan 8.290 nan 0.000 0.539 222 Q N -0.672 119.087 119.800 -0.070 0.000 2.124 222 Q HA -0.031 4.305 4.340 -0.006 0.000 0.202 222 Q C 2.484 178.418 176.000 -0.110 0.000 0.977 222 Q CA 0.977 56.728 55.803 -0.086 0.000 0.850 222 Q CB -0.232 28.452 28.738 -0.090 0.000 0.901 222 Q HN 0.423 nan 8.270 nan 0.000 0.429 223 L N 1.264 122.426 121.223 -0.103 0.000 2.083 223 L HA -0.175 4.161 4.340 -0.006 0.000 0.209 223 L C 1.799 178.600 176.870 -0.116 0.000 1.083 223 L CA 1.791 56.566 54.840 -0.108 0.000 0.752 223 L CB -0.182 41.836 42.059 -0.068 0.000 0.899 223 L HN 0.137 nan 8.230 nan 0.000 0.433 224 E N -0.710 119.440 120.200 -0.084 0.000 2.072 224 E HA -0.249 4.098 4.350 -0.006 0.000 0.191 224 E C 2.143 178.683 176.600 -0.100 0.000 0.985 224 E CA 1.098 57.455 56.400 -0.071 0.000 0.801 224 E CB -0.088 29.585 29.700 -0.044 0.000 0.750 224 E HN 0.436 nan 8.360 nan 0.000 0.452 225 K N 0.739 121.074 120.400 -0.108 0.000 2.009 225 K HA -0.184 4.132 4.320 -0.006 0.000 0.210 225 K C 2.201 178.683 176.600 -0.197 0.000 1.049 225 K CA 1.004 57.221 56.287 -0.116 0.000 0.929 225 K CB -0.152 32.289 32.500 -0.099 0.000 0.714 225 K HN 0.022 nan 8.250 nan 0.000 0.440 226 L N 1.519 122.569 121.223 -0.289 0.000 2.191 226 L HA -0.153 4.184 4.340 -0.006 0.000 0.212 226 L C 1.336 177.754 176.870 -0.754 0.000 1.103 226 L CA 1.688 56.203 54.840 -0.542 0.000 0.769 226 L CB -0.227 41.482 42.059 -0.583 0.000 0.908 226 L HN 0.187 nan 8.230 nan 0.000 0.438 227 Q N -0.937 118.597 119.800 -0.444 0.000 2.329 227 Q HA 0.023 4.360 4.340 -0.006 0.000 0.208 227 Q C 0.555 176.532 176.000 -0.039 0.000 0.934 227 Q CA 0.683 56.349 55.803 -0.229 0.000 0.951 227 Q CB 0.032 28.744 28.738 -0.044 0.000 1.017 227 Q HN 0.609 nan 8.270 nan 0.000 0.490 228 T N -1.029 113.489 114.554 -0.059 0.000 12.127 228 T HA -0.230 4.116 4.350 -0.006 0.000 0.407 228 T C 0.292 174.953 174.700 -0.065 0.000 1.530 228 T CA 1.343 63.408 62.100 -0.057 0.000 2.499 228 T CB -1.055 67.770 68.868 -0.072 0.000 2.756 228 T HN 0.317 nan 8.240 nan 0.000 0.804 229 L N 1.358 122.557 121.223 -0.040 0.000 2.375 229 L HA 0.676 5.012 4.340 -0.006 0.000 0.271 229 L C 0.563 177.420 176.870 -0.023 0.000 1.107 229 L CA -0.409 54.419 54.840 -0.019 0.000 0.806 229 L CB 1.413 43.524 42.059 0.086 0.000 1.146 229 L HN 0.246 nan 8.230 nan 0.000 0.447 230 S N -0.547 115.089 115.700 -0.107 0.000 2.648 230 S HA 0.386 4.852 4.470 -0.006 0.000 0.305 230 S C 0.591 175.183 174.600 -0.013 0.000 1.094 230 S CA -0.267 57.872 58.200 -0.101 0.000 0.983 230 S CB 1.739 64.764 63.200 -0.292 0.000 1.101 230 S HN 0.686 nan 8.310 nan 0.000 0.514 231 S N 0.710 116.421 115.700 0.018 0.000 2.540 231 S HA 0.196 4.662 4.470 -0.006 0.000 0.218 231 S C 0.608 175.214 174.600 0.010 0.000 0.977 231 S CA 0.062 58.276 58.200 0.022 0.000 0.918 231 S CB -0.549 62.681 63.200 0.049 0.000 0.806 231 S HN 0.849 nan 8.310 nan 0.000 0.496 232 T N -0.768 113.814 114.554 0.047 0.000 2.952 232 T HA 0.563 4.910 4.350 -0.006 0.000 0.286 232 T C 0.409 175.204 174.700 0.159 0.000 1.024 232 T CA -0.661 61.489 62.100 0.083 0.000 1.029 232 T CB 1.585 70.517 68.868 0.108 0.000 1.094 232 T HN -0.027 nan 8.240 nan 0.000 0.515 233 E N 0.566 120.834 120.200 0.114 0.000 2.158 233 E HA 0.082 4.429 4.350 -0.006 0.000 0.191 233 E C 0.692 177.348 176.600 0.092 0.000 0.982 233 E CA 0.947 57.408 56.400 0.102 0.000 0.823 233 E CB 0.180 29.895 29.700 0.025 0.000 0.766 233 E HN 0.875 nan 8.360 nan 0.000 0.468 237 P HA 0.182 nan 4.420 nan 0.000 0.271 237 P C -0.091 177.276 177.300 0.111 0.000 1.216 237 P CA -0.196 62.958 63.100 0.089 0.000 0.771 237 P CB 0.543 32.278 31.700 0.059 0.000 0.864 238 S N 1.631 117.403 115.700 0.119 0.000 2.624 238 S HA 0.380 4.846 4.470 -0.006 0.000 0.263 238 S C -0.221 174.404 174.600 0.043 0.000 1.287 238 S CA -0.613 57.633 58.200 0.077 0.000 0.990 238 S CB 0.853 64.045 63.200 -0.013 0.000 0.950 238 S HN 0.480 nan 8.310 nan 0.000 0.561 239 E N 0.888 121.102 120.200 0.025 0.000 2.317 239 E HA 0.312 4.658 4.350 -0.006 0.000 0.270 239 E C -2.957 173.665 176.600 0.036 0.000 0.899 239 E CA -2.082 54.339 56.400 0.036 0.000 0.814 239 E CB 1.908 31.636 29.700 0.047 0.000 1.296 239 E HN 0.406 nan 8.360 nan 0.000 0.404 240 P HA -0.140 nan 4.420 nan 0.000 0.259 240 P C -0.586 176.780 177.300 0.109 0.000 1.155 240 P CA 0.498 63.642 63.100 0.073 0.000 0.759 240 P CB 0.384 32.132 31.700 0.079 0.000 0.753 241 L N 5.728 127.046 121.223 0.158 0.000 2.358 241 L HA 0.319 4.655 4.340 -0.006 0.000 0.274 241 L C -0.116 176.942 176.870 0.314 0.000 1.136 241 L CA -0.418 54.541 54.840 0.199 0.000 0.970 241 L CB -0.304 41.901 42.059 0.244 0.000 1.314 241 L HN 0.145 nan 8.230 nan 0.000 0.427 242 V N 0.927 120.934 119.914 0.154 0.000 3.160 242 V HA 0.541 4.658 4.120 -0.006 0.000 0.310 242 V C -0.289 175.738 176.094 -0.112 0.000 1.181 242 V CA -0.767 61.609 62.300 0.128 0.000 1.047 242 V CB 1.815 33.771 31.823 0.221 0.000 1.068 242 V HN 0.589 nan 8.190 nan 0.000 0.441 243 Q N 1.392 121.097 119.800 -0.158 0.000 2.487 243 Q HA -0.160 4.176 4.340 -0.006 0.000 0.279 243 Q C 0.243 175.834 176.000 -0.683 0.000 1.228 243 Q CA 1.131 56.750 55.803 -0.307 0.000 0.873 243 Q CB -1.628 26.991 28.738 -0.200 0.000 1.260 243 Q HN 1.203 nan 8.270 nan 0.000 0.471 244 N N 0.038 118.256 118.700 -0.804 0.000 2.802 244 N HA 0.131 4.867 4.740 -0.006 0.000 0.288 244 N C -0.474 174.364 175.510 -1.121 0.000 1.268 244 N CA -0.112 52.168 53.050 -1.283 0.000 1.035 244 N CB -0.447 37.529 38.487 -0.850 0.000 1.353 244 N HN 0.354 nan 8.380 nan 0.000 0.522 245 Y N -2.113 117.670 120.300 -0.863 0.000 2.477 245 Y HA 0.577 5.125 4.550 -0.004 0.000 0.347 245 Y C -0.099 175.694 175.900 -0.179 0.000 0.981 245 Y CA -1.562 56.305 58.100 -0.388 0.000 1.033 245 Y CB 1.105 39.433 38.460 -0.219 0.000 1.245 245 Y HN -0.069 nan 8.280 nan 0.000 0.455 246 R N 2.331 122.907 120.500 0.127 0.000 2.490 246 R HA 0.617 4.953 4.340 -0.006 0.000 0.278 246 R C -0.993 175.351 176.300 0.073 0.000 1.069 246 R CA -0.613 55.546 56.100 0.098 0.000 1.080 246 R CB 1.086 31.462 30.300 0.127 0.000 1.030 246 R HN 0.780 nan 8.270 nan 0.000 0.491 247 V N 5.458 125.361 119.914 -0.017 0.000 2.881 247 V HA 0.178 4.295 4.120 -0.006 0.000 0.303 247 V C -1.977 174.039 176.094 -0.130 0.000 1.070 247 V CA -1.633 60.650 62.300 -0.029 0.000 1.074 247 V CB 1.219 33.010 31.823 -0.052 0.000 1.012 247 V HN 0.816 nan 8.190 nan 0.000 0.482 248 P HA 0.049 nan 4.420 nan 0.000 0.264 248 P C -0.602 176.601 177.300 -0.160 0.000 1.183 248 P CA 0.275 63.224 63.100 -0.252 0.000 0.763 248 P CB 0.313 31.772 31.700 -0.401 0.000 0.807 249 Q N 3.360 123.083 119.800 -0.128 0.000 2.241 249 Q HA 0.435 4.771 4.340 -0.006 0.000 0.262 249 Q C -2.222 173.724 176.000 -0.090 0.000 1.014 249 Q CA -2.228 53.520 55.803 -0.091 0.000 0.885 249 Q CB -0.154 28.553 28.738 -0.053 0.000 1.311 249 Q HN 0.277 nan 8.270 nan 0.000 0.461 250 P HA -0.043 nan 4.420 nan 0.000 0.264 250 P C 0.451 177.712 177.300 -0.065 0.000 1.193 250 P CA 0.063 63.125 63.100 -0.064 0.000 0.763 250 P CB 0.422 32.096 31.700 -0.044 0.000 0.810 251 L N 3.591 124.763 121.223 -0.085 0.000 2.217 251 L HA 0.008 4.345 4.340 -0.006 0.000 0.211 251 L C 0.270 177.107 176.870 -0.054 0.000 1.107 251 L CA 0.996 55.778 54.840 -0.098 0.000 0.783 251 L CB -0.801 41.179 42.059 -0.132 0.000 0.919 251 L HN 0.382 nan 8.230 nan 0.000 0.442 252 N N 1.513 120.188 118.700 -0.041 0.000 2.686 252 N HA -0.281 4.455 4.740 -0.006 0.000 0.261 252 N C -0.260 175.239 175.510 -0.017 0.000 1.001 252 N CA 1.098 54.135 53.050 -0.021 0.000 0.764 252 N CB -1.174 37.311 38.487 -0.003 0.000 0.898 252 N HN 0.549 nan 8.380 nan 0.000 0.544 253 Q N -3.022 116.759 119.800 -0.033 0.000 2.468 253 Q HA -0.237 4.099 4.340 -0.006 0.000 0.289 253 Q C -0.274 175.712 176.000 -0.024 0.000 1.299 253 Q CA 1.209 56.993 55.803 -0.031 0.000 0.838 253 Q CB -1.288 27.440 28.738 -0.017 0.000 1.195 253 Q HN 0.553 nan 8.270 nan 0.000 0.456 254 R N -0.289 120.190 120.500 -0.035 0.000 2.474 254 R HA 0.564 4.900 4.340 -0.006 0.000 0.295 254 R C -0.242 176.019 176.300 -0.066 0.000 0.980 254 R CA -0.433 55.661 56.100 -0.010 0.000 0.934 254 R CB 1.268 31.583 30.300 0.025 0.000 1.101 254 R HN 0.017 nan 8.270 nan 0.000 0.469 255 T N 3.958 118.474 114.554 -0.064 0.000 2.780 255 T HA 0.322 4.668 4.350 -0.006 0.000 0.294 255 T C 0.261 174.808 174.700 -0.256 0.000 0.949 255 T CA -0.150 61.801 62.100 -0.248 0.000 1.074 255 T CB 0.255 68.877 68.868 -0.410 0.000 0.910 255 T HN 0.312 nan 8.240 nan 0.000 0.501 256 I N 4.589 124.987 120.570 -0.288 0.000 2.330 256 I HA 0.340 4.507 4.170 -0.006 0.000 0.286 256 I C -0.371 175.669 176.117 -0.129 0.000 1.025 256 I CA -0.612 60.624 61.300 -0.106 0.000 1.197 256 I CB 0.429 38.334 38.000 -0.159 0.000 1.358 256 I HN 0.495 nan 8.210 nan 0.000 0.467 257 F N 4.599 124.648 119.950 0.166 0.000 2.370 257 F HA 0.695 5.219 4.527 -0.006 0.000 0.324 257 F C 0.699 176.618 175.800 0.199 0.000 1.116 257 F CA -0.407 57.679 58.000 0.143 0.000 1.123 257 F CB 1.047 40.108 39.000 0.101 0.000 1.238 257 F HN 0.392 nan 8.300 nan 0.000 0.536 258 A N 0.113 123.125 122.820 0.319 0.000 2.486 258 A HA 0.497 4.813 4.320 -0.006 0.000 0.300 258 A C 0.367 177.988 177.584 0.063 0.000 1.048 258 A CA -0.169 51.968 52.037 0.167 0.000 0.696 258 A CB 1.137 20.250 19.000 0.189 0.000 1.278 258 A HN 0.783 nan 8.150 nan 0.000 0.405 259 S N 0.752 116.286 115.700 -0.276 0.000 2.474 259 S HA 0.130 4.596 4.470 -0.006 0.000 0.235 259 S C 0.516 175.269 174.600 0.255 0.000 0.997 259 S CA 1.273 59.288 58.200 -0.307 0.000 0.949 259 S CB -0.710 61.900 63.200 -0.984 0.000 0.766 259 S HN 1.440 nan 8.310 nan 0.000 0.517 260 F N 0.000 119.951 119.950 0.001 0.000 2.286 260 F HA 0.000 4.523 4.527 -0.006 0.000 0.279 260 F CA 0.000 58.011 58.000 0.018 0.000 1.383 260 F CB 0.000 38.930 39.000 -0.117 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574