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 1q82_1_O DATA FIRST_RESID 1 DATA SEQUENCE ATGPRYKVPM RRRREARTDY HQRLRLLKSG KPRLVARKSN KHVRAQLVTL DATA SEQUENCE GPNGDDTLAS AHSSDLAEYG WEAPTGNMPS AYLTGLLAGL RAQEAGVEEA DATA SEQUENCE VLDIGLNSPT PGSKVFAIQE GAIDAGLDIP HNDDVLADWQ RTRGAHIAEY DATA SEQUENCE DEQLEEPLYS GDFDAADLPE HFDELRETLL DGDIEL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.359 177.584 -0.375 0.000 1.274 1 A CA 0.000 51.764 52.037 -0.455 0.000 0.836 1 A CB 0.000 18.587 19.000 -0.689 0.000 0.831 2 T N 0.233 114.473 114.554 -0.522 0.000 2.770 2 T HA 0.418 4.768 4.350 0.000 0.000 0.263 2 T C 1.012 175.674 174.700 -0.064 0.000 1.039 2 T CA 1.671 63.643 62.100 -0.213 0.000 1.142 2 T CB -0.132 68.669 68.868 -0.112 0.000 0.868 2 T HN 1.331 nan 8.240 nan 0.000 0.435 3 G N -0.023 108.786 108.800 0.015 0.000 2.663 3 G HA2 0.480 4.440 3.960 0.000 0.000 0.299 3 G HA3 0.480 4.440 3.960 0.000 0.000 0.299 3 G C -2.441 172.509 174.900 0.083 0.000 1.372 3 G CA -0.911 44.218 45.100 0.047 0.000 0.781 3 G HN -0.178 nan 8.290 nan 0.000 0.491 4 P HA 0.009 nan 4.420 nan 0.000 0.220 4 P C 1.560 178.898 177.300 0.064 0.000 1.148 4 P CA 0.657 63.789 63.100 0.052 0.000 0.803 4 P CB 0.308 32.026 31.700 0.031 0.000 0.782 5 R N -2.000 118.544 120.500 0.073 0.000 2.276 5 R HA 0.028 4.368 4.340 0.000 0.000 0.196 5 R C 0.461 176.803 176.300 0.070 0.000 0.961 5 R CA -0.250 55.883 56.100 0.055 0.000 1.024 5 R CB -0.366 29.958 30.300 0.040 0.000 0.940 5 R HN 0.126 nan 8.270 nan 0.000 0.480 6 Y N 1.619 121.916 120.300 -0.004 0.000 2.597 6 Y HA -0.062 4.488 4.550 0.000 0.000 0.336 6 Y C -0.207 175.689 175.900 -0.006 0.000 1.216 6 Y CA 0.327 58.424 58.100 -0.004 0.000 1.463 6 Y CB 0.534 38.992 38.460 -0.003 0.000 1.303 6 Y HN -0.232 nan 8.280 nan 0.000 0.576 7 K N 4.975 125.002 120.400 -0.622 0.000 2.334 7 K HA 0.434 4.754 4.320 0.000 0.000 0.265 7 K C -1.969 174.436 176.600 -0.325 0.000 1.039 7 K CA -0.475 55.600 56.287 -0.353 0.000 0.920 7 K CB 0.468 32.796 32.500 -0.286 0.000 1.160 7 K HN 0.434 nan 8.250 nan 0.000 0.451 8 V N 7.383 127.281 119.914 -0.027 0.000 2.406 8 V HA 0.319 4.439 4.120 0.000 0.000 0.272 8 V C -1.827 174.269 176.094 0.004 0.000 1.043 8 V CA -1.729 60.618 62.300 0.078 0.000 0.915 8 V CB 0.792 32.699 31.823 0.140 0.000 0.988 8 V HN 0.814 nan 8.190 nan 0.000 0.466 9 P HA 0.091 nan 4.420 nan 0.000 0.270 9 P C 0.121 177.404 177.300 -0.028 0.000 1.221 9 P CA -0.110 62.977 63.100 -0.022 0.000 0.788 9 P CB 0.384 32.088 31.700 0.007 0.000 0.904 10 M N 1.262 120.815 119.600 -0.078 0.000 2.248 10 M HA 0.038 4.518 4.480 0.000 0.000 0.337 10 M C 1.996 178.290 176.300 -0.009 0.000 1.121 10 M CA 0.350 55.592 55.300 -0.096 0.000 1.155 10 M CB 0.307 32.742 32.600 -0.274 0.000 1.514 10 M HN 0.386 nan 8.290 nan 0.000 0.452 11 R N 1.646 122.155 120.500 0.016 0.000 2.122 11 R HA -0.186 4.154 4.340 0.000 0.000 0.236 11 R C 1.660 178.013 176.300 0.087 0.000 1.129 11 R CA 2.102 58.231 56.100 0.049 0.000 0.925 11 R CB -0.082 30.246 30.300 0.047 0.000 0.850 11 R HN 0.606 nan 8.270 nan 0.000 0.431 12 R N -0.198 120.391 120.500 0.149 0.000 2.377 12 R HA -0.130 4.210 4.340 0.000 0.000 0.207 12 R C 2.032 178.461 176.300 0.215 0.000 1.075 12 R CA 0.785 56.998 56.100 0.189 0.000 1.035 12 R CB -0.107 30.334 30.300 0.235 0.000 0.857 12 R HN 0.108 nan 8.270 nan 0.000 0.475 13 R N 1.001 121.617 120.500 0.194 0.000 2.123 13 R HA 0.070 4.410 4.340 0.000 0.000 0.209 13 R C 1.854 178.209 176.300 0.093 0.000 1.078 13 R CA 0.945 57.142 56.100 0.160 0.000 1.028 13 R CB 0.012 30.383 30.300 0.118 0.000 0.939 13 R HN 0.003 nan 8.270 nan 0.000 0.463 14 R N 0.811 121.354 120.500 0.072 0.000 2.080 14 R HA -0.113 4.227 4.340 0.000 0.000 0.236 14 R C 1.705 178.037 176.300 0.053 0.000 1.137 14 R CA 2.035 58.169 56.100 0.057 0.000 0.943 14 R CB -0.415 29.916 30.300 0.051 0.000 0.846 14 R HN 0.392 nan 8.270 nan 0.000 0.431 15 E N 0.671 120.904 120.200 0.055 0.000 2.515 15 E HA 0.013 4.363 4.350 0.000 0.000 0.201 15 E C 0.347 176.972 176.600 0.042 0.000 1.071 15 E CA 0.374 56.801 56.400 0.044 0.000 0.880 15 E CB 0.007 29.733 29.700 0.043 0.000 0.828 15 E HN 0.391 nan 8.360 nan 0.000 0.540 16 A N 1.517 124.368 122.820 0.051 0.000 2.640 16 A HA -0.310 4.010 4.320 0.000 0.000 0.300 16 A C 1.132 178.733 177.584 0.030 0.000 1.499 16 A CA 1.375 53.439 52.037 0.044 0.000 0.759 16 A CB -1.540 17.480 19.000 0.033 0.000 1.048 16 A HN 0.454 nan 8.150 nan 0.000 0.450 17 R N -1.303 119.215 120.500 0.031 0.000 2.276 17 R HA 0.129 4.469 4.340 0.000 0.000 0.195 17 R C 0.053 176.334 176.300 -0.032 0.000 0.908 17 R CA 0.938 57.040 56.100 0.004 0.000 1.083 17 R CB 0.380 30.684 30.300 0.007 0.000 1.182 17 R HN 0.457 nan 8.270 nan 0.000 0.608 18 T N 1.274 115.803 114.554 -0.042 0.000 2.797 18 T HA 0.130 4.480 4.350 0.000 0.000 0.279 18 T C -1.107 173.510 174.700 -0.139 0.000 0.991 18 T CA -0.616 61.368 62.100 -0.193 0.000 0.979 18 T CB 2.175 70.742 68.868 -0.502 0.000 0.943 18 T HN -0.034 nan 8.240 nan 0.000 0.444 19 D N 2.133 122.448 120.400 -0.141 0.000 2.428 19 D HA 0.137 4.777 4.640 0.000 0.000 0.221 19 D C 0.130 176.397 176.300 -0.054 0.000 1.123 19 D CA -0.405 53.588 54.000 -0.011 0.000 0.869 19 D CB 0.485 41.290 40.800 0.008 0.000 1.032 19 D HN 0.505 nan 8.370 nan 0.000 0.506 20 Y N 2.097 122.415 120.300 0.029 0.000 2.293 20 Y HA -0.138 4.412 4.550 0.000 0.000 0.291 20 Y C 2.413 178.288 175.900 -0.041 0.000 1.137 20 Y CA 0.947 59.035 58.100 -0.019 0.000 1.202 20 Y CB -0.008 38.415 38.460 -0.061 0.000 0.990 20 Y HN 0.616 nan 8.280 nan 0.000 0.537 21 H N -0.413 118.738 119.070 0.136 0.000 2.357 21 H HA -0.185 4.372 4.556 0.000 0.000 0.301 21 H C 2.113 177.466 175.328 0.041 0.000 1.082 21 H CA 1.812 57.905 56.048 0.076 0.000 1.342 21 H CB -0.062 29.733 29.762 0.055 0.000 1.389 21 H HN 0.445 nan 8.280 nan 0.000 0.511 22 Q N 0.995 120.880 119.800 0.142 0.000 2.079 22 Q HA -0.140 4.200 4.340 0.000 0.000 0.200 22 Q C 2.465 178.478 176.000 0.022 0.000 0.974 22 Q CA 0.967 56.809 55.803 0.065 0.000 0.840 22 Q CB 0.144 28.901 28.738 0.032 0.000 0.898 22 Q HN 0.247 nan 8.270 nan 0.000 0.430 23 R N 0.038 120.528 120.500 -0.017 0.000 2.091 23 R HA -0.196 4.144 4.340 0.000 0.000 0.238 23 R C 2.315 178.610 176.300 -0.009 0.000 1.136 23 R CA 1.486 57.554 56.100 -0.053 0.000 0.959 23 R CB -0.402 29.807 30.300 -0.151 0.000 0.856 23 R HN 0.330 nan 8.270 nan 0.000 0.437 24 L N 0.973 122.206 121.223 0.017 0.000 2.046 24 L HA -0.123 4.217 4.340 0.000 0.000 0.208 24 L C 2.110 178.993 176.870 0.022 0.000 1.077 24 L CA 1.830 56.682 54.840 0.020 0.000 0.747 24 L CB -0.460 41.606 42.059 0.011 0.000 0.896 24 L HN 0.083 nan 8.230 nan 0.000 0.432 25 R N -1.365 119.155 120.500 0.034 0.000 2.096 25 R HA -0.123 4.217 4.340 0.000 0.000 0.235 25 R C 2.074 178.386 176.300 0.020 0.000 1.127 25 R CA 1.165 57.284 56.100 0.032 0.000 0.968 25 R CB -0.429 29.897 30.300 0.043 0.000 0.861 25 R HN 0.253 nan 8.270 nan 0.000 0.440 26 L N 0.495 121.726 121.223 0.013 0.000 1.994 26 L HA -0.140 4.200 4.340 0.000 0.000 0.208 26 L C 1.972 178.844 176.870 0.004 0.000 1.071 26 L CA 1.711 56.555 54.840 0.006 0.000 0.745 26 L CB -0.904 41.151 42.059 -0.007 0.000 0.892 26 L HN 0.233 nan 8.230 nan 0.000 0.431 27 L N -0.759 120.465 121.223 0.002 0.000 2.447 27 L HA -0.202 4.138 4.340 0.000 0.000 0.225 27 L C 2.422 179.296 176.870 0.006 0.000 1.148 27 L CA 0.569 55.411 54.840 0.003 0.000 0.808 27 L CB -0.559 41.502 42.059 0.004 0.000 0.928 27 L HN 0.287 nan 8.230 nan 0.000 0.448 28 K N 0.203 120.608 120.400 0.009 0.000 2.097 28 K HA -0.142 4.178 4.320 0.000 0.000 0.206 28 K C 2.357 178.962 176.600 0.007 0.000 1.049 28 K CA 1.691 57.984 56.287 0.009 0.000 0.933 28 K CB -0.315 32.193 32.500 0.013 0.000 0.717 28 K HN 0.458 nan 8.250 nan 0.000 0.442 29 S N -0.101 115.604 115.700 0.007 0.000 2.419 29 S HA -0.091 4.380 4.470 0.000 0.000 0.233 29 S C 1.624 176.227 174.600 0.004 0.000 1.016 29 S CA 1.268 59.471 58.200 0.006 0.000 0.974 29 S CB -0.539 62.665 63.200 0.007 0.000 0.786 29 S HN 0.460 nan 8.310 nan 0.000 0.492 30 G N 0.888 109.690 108.800 0.004 0.000 2.153 30 G HA2 -0.267 3.693 3.960 0.000 0.000 0.252 30 G HA3 -0.267 3.693 3.960 0.000 0.000 0.252 30 G C -0.047 174.853 174.900 0.001 0.000 0.994 30 G CA 0.614 45.715 45.100 0.002 0.000 0.698 30 G HN 0.661 nan 8.290 nan 0.000 0.521 31 K N -0.032 120.369 120.400 0.002 0.000 2.258 31 K HA 0.577 4.897 4.320 0.000 0.000 0.236 31 K C -2.567 174.033 176.600 -0.001 0.000 1.008 31 K CA -2.189 54.098 56.287 0.001 0.000 0.869 31 K CB 1.352 33.853 32.500 0.003 0.000 1.171 31 K HN -0.048 nan 8.250 nan 0.000 0.447 32 P HA 0.147 nan 4.420 nan 0.000 0.272 32 P C -0.938 176.358 177.300 -0.006 0.000 1.223 32 P CA -0.169 62.927 63.100 -0.006 0.000 0.784 32 P CB 0.620 32.316 31.700 -0.008 0.000 0.923 33 R N 1.363 121.857 120.500 -0.010 0.000 2.486 33 R HA 0.466 4.806 4.340 0.000 0.000 0.286 33 R C -0.598 175.693 176.300 -0.015 0.000 0.999 33 R CA -0.955 55.139 56.100 -0.011 0.000 0.993 33 R CB 0.685 30.975 30.300 -0.017 0.000 1.084 33 R HN 0.334 nan 8.270 nan 0.000 0.487 34 L N 3.955 125.170 121.223 -0.014 0.000 2.314 34 L HA 0.240 4.580 4.340 0.000 0.000 0.275 34 L C -0.954 175.901 176.870 -0.025 0.000 1.068 34 L CA -0.367 54.461 54.840 -0.021 0.000 0.894 34 L CB 1.243 43.291 42.059 -0.017 0.000 1.275 34 L HN 0.293 nan 8.230 nan 0.000 0.432 35 V N 5.136 125.032 119.914 -0.031 0.000 2.403 35 V HA 0.413 4.533 4.120 0.000 0.000 0.265 35 V C 0.881 176.948 176.094 -0.044 0.000 1.034 35 V CA 0.092 62.370 62.300 -0.037 0.000 1.036 35 V CB 0.275 32.077 31.823 -0.035 0.000 1.032 35 V HN 0.869 nan 8.190 nan 0.000 0.478 36 A N 7.667 130.457 122.820 -0.050 0.000 2.253 36 A HA 0.811 5.131 4.320 0.000 0.000 0.316 36 A C -0.031 177.513 177.584 -0.067 0.000 1.327 36 A CA -0.669 51.332 52.037 -0.061 0.000 0.917 36 A CB 0.350 19.311 19.000 -0.064 0.000 1.162 36 A HN 0.646 nan 8.150 nan 0.000 0.535 37 R N 1.708 122.168 120.500 -0.067 0.000 2.807 37 R HA 0.623 4.963 4.340 0.000 0.000 0.276 37 R C -0.771 175.490 176.300 -0.065 0.000 0.979 37 R CA -0.501 55.562 56.100 -0.061 0.000 0.928 37 R CB 2.107 32.379 30.300 -0.047 0.000 1.191 37 R HN 0.823 nan 8.270 nan 0.000 0.471 38 K N -0.120 120.250 120.400 -0.050 0.000 2.378 38 K HA 0.653 4.973 4.320 0.000 0.000 0.244 38 K C -0.534 176.057 176.600 -0.015 0.000 1.039 38 K CA -0.750 55.514 56.287 -0.040 0.000 0.863 38 K CB 2.243 34.720 32.500 -0.038 0.000 1.326 38 K HN 0.460 nan 8.250 nan 0.000 0.460 39 S N -0.665 115.036 115.700 0.003 0.000 2.607 39 S HA 0.228 4.698 4.470 0.000 0.000 0.273 39 S C 0.019 174.624 174.600 0.010 0.000 1.148 39 S CA -0.718 57.498 58.200 0.027 0.000 0.833 39 S CB 1.119 64.368 63.200 0.082 0.000 1.130 39 S HN 0.651 nan 8.310 nan 0.000 0.470 40 N N 1.481 120.186 118.700 0.008 0.000 2.205 40 N HA -0.047 4.693 4.740 0.000 0.000 0.186 40 N C 0.973 176.458 175.510 -0.042 0.000 1.015 40 N CA 1.343 54.387 53.050 -0.010 0.000 0.862 40 N CB -0.102 38.383 38.487 -0.004 0.000 0.986 40 N HN 0.540 nan 8.380 nan 0.000 0.429 41 K N -1.244 119.110 120.400 -0.077 0.000 2.370 41 K HA 0.132 4.452 4.320 0.000 0.000 0.194 41 K C 0.183 176.545 176.600 -0.396 0.000 1.070 41 K CA 0.212 56.357 56.287 -0.237 0.000 0.998 41 K CB 0.707 33.011 32.500 -0.326 0.000 0.911 41 K HN 0.199 nan 8.250 nan 0.000 0.533 42 H N -0.898 118.179 119.070 0.013 0.000 2.906 42 H HA 0.455 5.011 4.556 0.000 0.000 0.337 42 H C -1.065 174.187 175.328 -0.127 0.000 1.257 42 H CA -0.804 55.218 56.048 -0.043 0.000 1.192 42 H CB 2.006 31.753 29.762 -0.025 0.000 1.912 42 H HN -0.316 nan 8.280 nan 0.000 0.573 43 V N 1.206 121.079 119.914 -0.069 0.000 2.668 43 V HA 0.290 4.410 4.120 0.000 0.000 0.304 43 V C -0.386 175.548 176.094 -0.267 0.000 1.071 43 V CA -0.642 61.578 62.300 -0.134 0.000 0.894 43 V CB 2.731 34.511 31.823 -0.072 0.000 1.008 43 V HN 0.633 nan 8.190 nan 0.000 0.425 44 R N 3.805 124.170 120.500 -0.226 0.000 2.732 44 R HA 0.900 5.240 4.340 0.000 0.000 0.278 44 R C -0.777 175.458 176.300 -0.109 0.000 0.976 44 R CA -0.187 55.791 56.100 -0.202 0.000 0.963 44 R CB 1.983 32.188 30.300 -0.159 0.000 1.150 44 R HN 0.830 nan 8.270 nan 0.000 0.478 45 A N 3.768 126.539 122.820 -0.082 0.000 2.446 45 A HA 0.366 4.687 4.320 0.000 0.000 0.282 45 A C -1.379 176.178 177.584 -0.046 0.000 1.102 45 A CA -0.710 51.287 52.037 -0.066 0.000 0.737 45 A CB 1.386 20.339 19.000 -0.079 0.000 1.212 45 A HN 0.754 nan 8.150 nan 0.000 0.434 46 Q N 1.190 120.968 119.800 -0.037 0.000 2.348 46 Q HA 0.656 4.996 4.340 0.000 0.000 0.271 46 Q C -1.102 174.882 176.000 -0.028 0.000 1.067 46 Q CA -0.713 55.074 55.803 -0.027 0.000 0.839 46 Q CB 2.739 31.466 28.738 -0.019 0.000 1.354 46 Q HN 0.665 nan 8.270 nan 0.000 0.447 47 L N 2.510 123.719 121.223 -0.023 0.000 2.337 47 L HA 0.431 4.771 4.340 0.000 0.000 0.269 47 L C -1.054 175.806 176.870 -0.016 0.000 1.018 47 L CA -0.655 54.172 54.840 -0.021 0.000 0.876 47 L CB 1.219 43.265 42.059 -0.022 0.000 1.236 47 L HN 0.394 nan 8.230 nan 0.000 0.436 48 V N 1.774 121.678 119.914 -0.016 0.000 2.617 48 V HA 0.488 4.608 4.120 0.000 0.000 0.298 48 V C 0.380 176.467 176.094 -0.011 0.000 1.048 48 V CA -0.308 61.983 62.300 -0.014 0.000 0.964 48 V CB 1.832 33.645 31.823 -0.017 0.000 1.004 48 V HN 0.633 nan 8.190 nan 0.000 0.466 49 T N 3.095 117.644 114.554 -0.009 0.000 2.930 49 T HA 0.623 4.973 4.350 0.000 0.000 0.290 49 T C -0.921 173.776 174.700 -0.005 0.000 1.052 49 T CA -0.502 61.595 62.100 -0.006 0.000 1.017 49 T CB 1.375 70.241 68.868 -0.005 0.000 1.137 49 T HN 0.367 nan 8.240 nan 0.000 0.511 50 L N 2.429 123.650 121.223 -0.003 0.000 2.397 50 L HA 0.694 5.034 4.340 0.000 0.000 0.271 50 L C 0.677 177.548 176.870 0.002 0.000 1.148 50 L CA 0.595 55.435 54.840 0.000 0.000 0.825 50 L CB 0.824 42.885 42.059 0.002 0.000 1.117 50 L HN 0.812 nan 8.230 nan 0.000 0.456 51 G N 3.147 111.949 108.800 0.004 0.000 2.619 51 G HA2 0.544 4.504 3.960 0.000 0.000 0.296 51 G HA3 0.544 4.504 3.960 0.000 0.000 0.296 51 G C -2.300 172.603 174.900 0.006 0.000 1.334 51 G CA -0.813 44.290 45.100 0.004 0.000 0.934 51 G HN 0.482 nan 8.290 nan 0.000 0.476 52 P HA -0.075 nan 4.420 nan 0.000 0.216 52 P C 0.932 178.237 177.300 0.007 0.000 1.150 52 P CA 1.064 64.168 63.100 0.006 0.000 0.843 52 P CB 0.343 32.045 31.700 0.004 0.000 0.787 53 N N -1.415 117.289 118.700 0.008 0.000 2.200 53 N HA 0.291 5.031 4.740 0.000 0.000 0.224 53 N C 0.766 176.283 175.510 0.012 0.000 1.179 53 N CA 0.606 53.662 53.050 0.009 0.000 0.877 53 N CB 1.586 40.077 38.487 0.007 0.000 1.072 53 N HN 0.154 nan 8.380 nan 0.000 0.519 54 G N 0.178 108.985 108.800 0.012 0.000 2.369 54 G HA2 -0.092 3.868 3.960 0.000 0.000 0.295 54 G HA3 -0.092 3.868 3.960 0.000 0.000 0.295 54 G C -1.922 172.983 174.900 0.008 0.000 1.298 54 G CA -0.865 44.243 45.100 0.014 0.000 0.940 54 G HN -0.065 nan 8.290 nan 0.000 0.536 55 D N 0.563 120.966 120.400 0.005 0.000 2.382 55 D HA 0.400 5.040 4.640 0.000 0.000 0.240 55 D C -0.484 175.815 176.300 -0.001 0.000 1.146 55 D CA 0.508 54.507 54.000 -0.001 0.000 0.897 55 D CB 0.945 41.741 40.800 -0.008 0.000 1.197 55 D HN 0.291 nan 8.370 nan 0.000 0.432 56 D N 0.514 120.912 120.400 -0.003 0.000 2.502 56 D HA 0.213 4.853 4.640 0.000 0.000 0.249 56 D C -0.546 175.751 176.300 -0.005 0.000 1.092 56 D CA -0.301 53.697 54.000 -0.003 0.000 0.839 56 D CB 1.710 42.509 40.800 -0.002 0.000 1.264 56 D HN 0.025 nan 8.370 nan 0.000 0.511 57 T N 2.746 117.297 114.554 -0.005 0.000 2.738 57 T HA 0.171 4.521 4.350 0.000 0.000 0.298 57 T C 1.348 176.045 174.700 -0.005 0.000 0.962 57 T CA -0.385 61.712 62.100 -0.006 0.000 0.972 57 T CB 0.794 69.659 68.868 -0.005 0.000 0.928 57 T HN 0.080 nan 8.240 nan 0.000 0.474 58 L N 2.541 123.760 121.223 -0.007 0.000 2.446 58 L HA 0.514 4.855 4.340 0.000 0.000 0.219 58 L C 1.109 177.974 176.870 -0.007 0.000 1.116 58 L CA 0.392 55.229 54.840 -0.006 0.000 0.844 58 L CB -0.394 41.661 42.059 -0.007 0.000 0.970 58 L HN 0.756 nan 8.230 nan 0.000 0.457 59 A N -1.415 121.399 122.820 -0.009 0.000 2.565 59 A HA 0.701 5.021 4.320 0.000 0.000 0.298 59 A C -0.533 177.043 177.584 -0.013 0.000 1.062 59 A CA -0.023 52.007 52.037 -0.011 0.000 0.723 59 A CB 1.001 19.991 19.000 -0.016 0.000 1.282 59 A HN 0.001 nan 8.150 nan 0.000 0.400 60 S N 0.188 115.882 115.700 -0.009 0.000 2.638 60 S HA 0.995 5.465 4.470 0.000 0.000 0.274 60 S C -0.608 173.988 174.600 -0.006 0.000 1.157 60 S CA -0.191 58.004 58.200 -0.009 0.000 0.826 60 S CB 1.715 64.917 63.200 0.004 0.000 1.139 60 S HN 2.559 nan 8.310 nan 0.000 0.474 61 A N 1.241 124.056 122.820 -0.008 0.000 2.488 61 A HA 0.694 5.014 4.320 0.000 0.000 0.295 61 A C -1.463 176.128 177.584 0.011 0.000 1.045 61 A CA -0.515 51.519 52.037 -0.005 0.000 0.703 61 A CB 1.182 20.148 19.000 -0.057 0.000 1.271 61 A HN 0.948 nan 8.150 nan 0.000 0.400 62 H N 2.045 121.082 119.070 -0.055 0.000 2.495 62 H HA 0.399 4.955 4.556 0.000 0.000 0.348 62 H C 1.309 176.598 175.328 -0.066 0.000 1.113 62 H CA 0.364 56.370 56.048 -0.070 0.000 1.195 62 H CB 2.254 31.957 29.762 -0.098 0.000 1.521 62 H HN 0.801 nan 8.280 nan 0.000 0.509 63 S N 2.261 117.889 115.700 -0.120 0.000 2.465 63 S HA -0.216 4.254 4.470 0.000 0.000 0.241 63 S C 1.904 176.636 174.600 0.220 0.000 1.000 63 S CA 1.377 59.601 58.200 0.039 0.000 0.964 63 S CB -0.275 62.967 63.200 0.069 0.000 0.763 63 S HN 0.624 nan 8.310 nan 0.000 0.512 64 S N 3.093 118.992 115.700 0.332 0.000 2.362 64 S HA -0.136 4.334 4.470 0.000 0.000 0.221 64 S C 1.495 176.171 174.600 0.127 0.000 1.032 64 S CA 0.816 59.109 58.200 0.154 0.000 0.973 64 S CB -0.923 62.135 63.200 -0.237 0.000 0.849 64 S HN 0.779 nan 8.310 nan 0.000 0.465 65 D N 1.025 121.484 120.400 0.098 0.000 2.355 65 D HA 0.018 4.658 4.640 0.000 0.000 0.253 65 D C 1.386 177.813 176.300 0.212 0.000 1.187 65 D CA -0.027 54.043 54.000 0.117 0.000 0.900 65 D CB 0.041 40.898 40.800 0.096 0.000 0.915 65 D HN 0.362 nan 8.370 nan 0.000 0.516 66 L N 0.961 122.289 121.223 0.176 0.000 2.202 66 L HA 0.181 4.522 4.340 0.000 0.000 0.205 66 L C 2.470 179.523 176.870 0.305 0.000 1.083 66 L CA 1.109 56.034 54.840 0.143 0.000 0.790 66 L CB -0.589 41.405 42.059 -0.108 0.000 0.942 66 L HN 0.093 nan 8.230 nan 0.000 0.452 67 A N -0.735 122.272 122.820 0.312 0.000 1.940 67 A HA -0.289 4.031 4.320 0.000 0.000 0.219 67 A C 2.210 179.923 177.584 0.215 0.000 1.176 67 A CA 1.734 53.957 52.037 0.310 0.000 0.631 67 A CB -0.768 18.363 19.000 0.218 0.000 0.814 67 A HN 0.583 nan 8.150 nan 0.000 0.446 68 E N -1.717 118.575 120.200 0.154 0.000 2.394 68 E HA -0.237 4.113 4.350 0.000 0.000 0.202 68 E C 0.533 177.018 176.600 -0.190 0.000 1.029 68 E CA 1.327 57.708 56.400 -0.033 0.000 0.855 68 E CB -0.159 29.490 29.700 -0.085 0.000 0.770 68 E HN 0.821 nan 8.360 nan 0.000 0.527 69 Y N -1.723 118.634 120.300 0.095 0.000 2.500 69 Y HA 0.342 4.892 4.550 0.000 0.000 0.246 69 Y C 1.144 177.132 175.900 0.146 0.000 1.146 69 Y CA 0.230 58.388 58.100 0.096 0.000 1.230 69 Y CB 1.800 40.302 38.460 0.071 0.000 1.214 69 Y HN 0.117 nan 8.280 nan 0.000 0.526 70 G N -1.145 107.831 108.800 0.294 0.000 2.147 70 G HA2 -0.219 3.741 3.960 0.000 0.000 0.128 70 G HA3 -0.219 3.741 3.960 0.000 0.000 0.128 70 G C -0.317 174.850 174.900 0.445 0.000 1.026 70 G CA -0.712 44.569 45.100 0.301 0.000 0.693 70 G HN 0.304 nan 8.290 nan 0.000 0.499 71 W N 1.127 122.499 121.300 0.120 0.000 2.311 71 W HA 0.596 5.257 4.660 0.000 0.000 0.310 71 W C 0.450 176.952 176.519 -0.027 0.000 1.274 71 W CA -0.113 57.219 57.345 -0.022 0.000 1.215 71 W CB 1.032 30.469 29.460 -0.038 0.000 1.227 71 W HN 0.254 nan 8.180 nan 0.000 0.523 72 E N 3.637 123.481 120.200 -0.594 0.000 2.714 72 E HA 0.268 4.619 4.350 0.000 0.000 0.219 72 E C -0.192 175.721 176.600 -1.146 0.000 0.979 72 E CA -0.030 56.045 56.400 -0.542 0.000 1.092 72 E CB 0.544 30.109 29.700 -0.225 0.000 1.049 72 E HN 0.374 nan 8.360 nan 0.000 0.487 73 A N 1.018 122.846 122.820 -1.653 0.000 2.309 73 A HA 0.709 5.029 4.320 0.000 0.000 0.317 73 A C -2.594 174.694 177.584 -0.494 0.000 1.134 73 A CA -1.509 49.755 52.037 -1.290 0.000 0.866 73 A CB 0.503 18.732 19.000 -1.286 0.000 1.329 73 A HN -0.015 nan 8.150 nan 0.000 0.477 74 P HA 0.101 nan 4.420 nan 0.000 0.271 74 P C 0.551 177.981 177.300 0.217 0.000 1.233 74 P CA 0.805 63.858 63.100 -0.078 0.000 0.795 74 P CB 0.386 31.983 31.700 -0.172 0.000 0.936 75 T N -4.187 110.448 114.554 0.136 0.000 3.145 75 T HA 0.310 4.660 4.350 0.000 0.000 0.281 75 T C 0.963 175.704 174.700 0.069 0.000 1.003 75 T CA -0.065 62.149 62.100 0.189 0.000 0.901 75 T CB -0.443 68.577 68.868 0.253 0.000 1.112 75 T HN 0.420 nan 8.240 nan 0.000 0.535 76 G N 2.106 110.924 108.800 0.030 0.000 4.098 76 G HA2 0.466 4.427 3.960 0.000 0.000 0.300 76 G HA3 0.466 4.427 3.960 0.000 0.000 0.300 76 G C -0.306 174.629 174.900 0.058 0.000 1.187 76 G CA -0.800 44.308 45.100 0.012 0.000 0.964 76 G HN 0.625 nan 8.290 nan 0.000 0.559 77 N N -1.668 117.092 118.700 0.101 0.000 2.761 77 N HA 0.436 5.176 4.740 0.000 0.000 0.283 77 N C 1.274 176.854 175.510 0.117 0.000 1.377 77 N CA -1.079 52.050 53.050 0.132 0.000 0.791 77 N CB 0.746 39.343 38.487 0.182 0.000 1.540 77 N HN -0.248 nan 8.380 nan 0.000 0.539 78 M N -0.843 118.838 119.600 0.136 0.000 2.080 78 M HA -0.019 4.461 4.480 0.000 0.000 0.260 78 M C -0.905 175.424 176.300 0.049 0.000 1.068 78 M CA 1.846 57.195 55.300 0.082 0.000 1.109 78 M CB -2.253 30.379 32.600 0.053 0.000 1.342 78 M HN 0.496 nan 8.290 nan 0.000 0.405 79 P HA -0.074 nan 4.420 nan 0.000 0.217 79 P C 1.896 179.256 177.300 0.100 0.000 1.150 79 P CA 1.314 64.366 63.100 -0.079 0.000 0.832 79 P CB -0.026 31.666 31.700 -0.015 0.000 0.787 80 S N -0.862 114.870 115.700 0.053 0.000 2.348 80 S HA -0.181 4.289 4.470 0.000 0.000 0.221 80 S C 1.989 176.556 174.600 -0.055 0.000 1.033 80 S CA 1.467 59.602 58.200 -0.108 0.000 1.010 80 S CB -1.125 62.093 63.200 0.029 0.000 0.891 80 S HN 0.062 nan 8.310 nan 0.000 0.442 81 A N 0.451 123.287 122.820 0.026 0.000 1.873 81 A HA -0.185 4.135 4.320 0.000 0.000 0.218 81 A C 2.001 179.624 177.584 0.065 0.000 1.193 81 A CA 2.140 54.193 52.037 0.027 0.000 0.629 81 A CB -1.482 17.544 19.000 0.043 0.000 0.826 81 A HN 0.769 nan 8.150 nan 0.000 0.447 82 Y N 0.547 120.870 120.300 0.039 0.000 2.081 82 Y HA -0.269 4.281 4.550 0.000 0.000 0.280 82 Y C 2.068 177.997 175.900 0.049 0.000 1.163 82 Y CA 2.216 60.378 58.100 0.104 0.000 1.135 82 Y CB -0.362 38.254 38.460 0.260 0.000 0.970 82 Y HN 0.248 nan 8.280 nan 0.000 0.498 83 L N -0.696 120.715 121.223 0.313 0.000 1.989 83 L HA -0.286 4.054 4.340 0.000 0.000 0.211 83 L C 2.398 179.187 176.870 -0.135 0.000 1.071 83 L CA 2.027 56.899 54.840 0.054 0.000 0.749 83 L CB -1.166 40.803 42.059 -0.150 0.000 0.890 83 L HN 0.240 nan 8.230 nan 0.000 0.431 84 T N -0.276 114.193 114.554 -0.142 0.000 2.759 84 T HA -0.163 4.187 4.350 0.000 0.000 0.269 84 T C 1.842 176.453 174.700 -0.148 0.000 1.042 84 T CA 1.344 63.357 62.100 -0.145 0.000 1.140 84 T CB -0.682 68.111 68.868 -0.124 0.000 0.864 84 T HN 0.599 nan 8.240 nan 0.000 0.455 85 G N 1.486 110.187 108.800 -0.165 0.000 2.421 85 G HA2 -0.151 3.809 3.960 0.000 0.000 0.216 85 G HA3 -0.151 3.809 3.960 0.000 0.000 0.216 85 G C 1.505 176.265 174.900 -0.234 0.000 1.171 85 G CA 0.843 45.825 45.100 -0.196 0.000 0.775 85 G HN 0.427 nan 8.290 nan 0.000 0.543 86 L N 0.178 121.212 121.223 -0.315 0.000 2.017 86 L HA 0.039 4.380 4.340 0.000 0.000 0.208 86 L C 2.540 179.298 176.870 -0.185 0.000 1.073 86 L CA 1.634 56.314 54.840 -0.266 0.000 0.745 86 L CB -0.699 41.209 42.059 -0.251 0.000 0.894 86 L HN 0.199 nan 8.230 nan 0.000 0.432 87 L N 0.196 121.302 121.223 -0.194 0.000 1.970 87 L HA -0.152 4.188 4.340 0.000 0.000 0.212 87 L C 2.545 179.331 176.870 -0.139 0.000 1.071 87 L CA 2.383 57.102 54.840 -0.201 0.000 0.751 87 L CB -1.365 40.549 42.059 -0.242 0.000 0.889 87 L HN 0.305 nan 8.230 nan 0.000 0.432 88 A N -0.647 122.102 122.820 -0.118 0.000 1.940 88 A HA -0.092 4.228 4.320 0.000 0.000 0.219 88 A C 2.342 179.877 177.584 -0.081 0.000 1.176 88 A CA 1.637 53.625 52.037 -0.083 0.000 0.631 88 A CB -1.639 17.316 19.000 -0.075 0.000 0.814 88 A HN 0.587 nan 8.150 nan 0.000 0.446 89 G N 0.000 108.738 108.800 -0.104 0.000 2.446 89 G HA2 -0.213 3.747 3.960 0.000 0.000 0.217 89 G HA3 -0.213 3.747 3.960 0.000 0.000 0.217 89 G C 1.560 176.415 174.900 -0.075 0.000 1.168 89 G CA 1.151 46.195 45.100 -0.094 0.000 0.771 89 G HN 0.452 nan 8.290 nan 0.000 0.551 90 L N -0.375 120.799 121.223 -0.082 0.000 1.994 90 L HA -0.047 4.293 4.340 0.000 0.000 0.208 90 L C 3.140 179.983 176.870 -0.044 0.000 1.071 90 L CA 1.240 56.042 54.840 -0.063 0.000 0.745 90 L CB -0.416 41.597 42.059 -0.077 0.000 0.892 90 L HN 0.116 nan 8.230 nan 0.000 0.431 91 R N -0.066 120.408 120.500 -0.045 0.000 2.159 91 R HA -0.158 4.182 4.340 0.000 0.000 0.237 91 R C 2.391 178.678 176.300 -0.022 0.000 1.131 91 R CA 1.195 57.281 56.100 -0.024 0.000 0.982 91 R CB -0.493 29.796 30.300 -0.019 0.000 0.868 91 R HN 0.406 nan 8.270 nan 0.000 0.453 92 A N 0.903 123.704 122.820 -0.031 0.000 1.855 92 A HA -0.189 4.131 4.320 0.000 0.000 0.215 92 A C 2.032 179.603 177.584 -0.022 0.000 1.191 92 A CA 1.039 53.059 52.037 -0.027 0.000 0.613 92 A CB -0.356 18.623 19.000 -0.035 0.000 0.829 92 A HN 0.180 nan 8.150 nan 0.000 0.442 93 Q N -0.421 119.364 119.800 -0.026 0.000 2.077 93 Q HA -0.217 4.123 4.340 0.000 0.000 0.206 93 Q C 1.985 177.977 176.000 -0.013 0.000 0.989 93 Q CA 1.674 57.465 55.803 -0.020 0.000 0.853 93 Q CB -0.477 28.247 28.738 -0.023 0.000 0.907 93 Q HN 0.623 nan 8.270 nan 0.000 0.418 94 E N 0.325 120.518 120.200 -0.012 0.000 2.130 94 E HA -0.155 4.195 4.350 0.000 0.000 0.196 94 E C 1.736 178.333 176.600 -0.004 0.000 0.998 94 E CA 1.204 57.601 56.400 -0.006 0.000 0.806 94 E CB -0.235 29.464 29.700 -0.002 0.000 0.738 94 E HN 0.359 nan 8.360 nan 0.000 0.459 95 A N -0.401 122.415 122.820 -0.007 0.000 2.216 95 A HA 0.120 4.440 4.320 0.000 0.000 0.214 95 A C 1.736 179.317 177.584 -0.006 0.000 1.160 95 A CA 1.462 53.495 52.037 -0.005 0.000 0.725 95 A CB -0.297 18.698 19.000 -0.007 0.000 0.784 95 A HN 0.329 nan 8.150 nan 0.000 0.472 96 G N -2.166 106.630 108.800 -0.007 0.000 2.157 96 G HA2 -0.182 3.778 3.960 0.000 0.000 0.239 96 G HA3 -0.182 3.778 3.960 0.000 0.000 0.239 96 G C 0.123 175.019 174.900 -0.007 0.000 0.982 96 G CA 0.050 45.146 45.100 -0.006 0.000 0.650 96 G HN 0.777 nan 8.290 nan 0.000 0.527 97 V N 0.985 120.893 119.914 -0.010 0.000 2.488 97 V HA 0.347 4.467 4.120 0.000 0.000 0.277 97 V C 1.178 177.265 176.094 -0.012 0.000 1.046 97 V CA 0.575 62.869 62.300 -0.011 0.000 0.986 97 V CB 1.405 33.220 31.823 -0.013 0.000 0.989 97 V HN 0.458 nan 8.190 nan 0.000 0.475 98 E N 3.183 123.377 120.200 -0.009 0.000 2.413 98 E HA 0.133 4.484 4.350 0.000 0.000 0.203 98 E C 0.254 176.849 176.600 -0.007 0.000 0.957 98 E CA 0.143 56.538 56.400 -0.009 0.000 0.950 98 E CB 0.867 30.563 29.700 -0.006 0.000 0.957 98 E HN 0.922 nan 8.360 nan 0.000 0.497 99 E N 0.212 120.409 120.200 -0.005 0.000 2.390 99 E HA 0.753 5.103 4.350 0.000 0.000 0.277 99 E C -1.285 175.315 176.600 -0.001 0.000 0.939 99 E CA -1.110 55.289 56.400 -0.001 0.000 0.769 99 E CB 2.355 32.057 29.700 0.004 0.000 1.251 99 E HN -0.004 nan 8.360 nan 0.000 0.450 100 A N 1.019 123.841 122.820 0.003 0.000 2.599 100 A HA 0.635 4.955 4.320 0.000 0.000 0.290 100 A C -1.477 176.115 177.584 0.013 0.000 1.101 100 A CA -0.695 51.344 52.037 0.003 0.000 0.674 100 A CB 1.640 20.637 19.000 -0.006 0.000 1.277 100 A HN 0.360 nan 8.150 nan 0.000 0.419 101 V N 0.628 120.550 119.914 0.013 0.000 2.715 101 V HA 0.542 4.662 4.120 0.000 0.000 0.310 101 V C -0.491 175.617 176.094 0.024 0.000 1.054 101 V CA -0.625 61.690 62.300 0.024 0.000 0.928 101 V CB 1.568 33.403 31.823 0.019 0.000 1.007 101 V HN 0.888 nan 8.190 nan 0.000 0.437 102 L N 3.555 124.804 121.223 0.043 0.000 2.315 102 L HA 0.458 4.798 4.340 0.000 0.000 0.283 102 L C -0.201 176.685 176.870 0.028 0.000 1.089 102 L CA 0.527 55.393 54.840 0.043 0.000 0.833 102 L CB 0.528 42.642 42.059 0.092 0.000 1.170 102 L HN 0.716 nan 8.230 nan 0.000 0.442 103 D N 5.406 125.807 120.400 0.001 0.000 2.373 103 D HA 0.188 4.828 4.640 0.000 0.000 0.227 103 D C 0.532 176.811 176.300 -0.035 0.000 1.091 103 D CA -0.280 53.710 54.000 -0.017 0.000 0.840 103 D CB 0.952 41.735 40.800 -0.028 0.000 1.060 103 D HN 0.661 nan 8.370 nan 0.000 0.502 104 I N 1.353 121.896 120.570 -0.045 0.000 3.889 104 I HA 0.419 4.589 4.170 0.000 0.000 0.332 104 I C 1.049 177.121 176.117 -0.075 0.000 1.493 104 I CA -0.396 60.856 61.300 -0.080 0.000 1.158 104 I CB 0.134 38.053 38.000 -0.134 0.000 1.117 104 I HN 0.437 nan 8.210 nan 0.000 0.411 105 G N 2.883 111.648 108.800 -0.060 0.000 2.652 105 G HA2 -0.345 3.615 3.960 0.000 0.000 0.318 105 G HA3 -0.345 3.615 3.960 0.000 0.000 0.318 105 G C 0.411 175.281 174.900 -0.051 0.000 1.295 105 G CA 0.718 45.783 45.100 -0.058 0.000 0.999 105 G HN 0.425 nan 8.290 nan 0.000 0.548 106 L N 1.406 122.602 121.223 -0.045 0.000 2.627 106 L HA 0.203 4.544 4.340 0.000 0.000 0.232 106 L C 1.217 178.063 176.870 -0.041 0.000 1.150 106 L CA -0.109 54.711 54.840 -0.034 0.000 0.917 106 L CB -0.733 41.313 42.059 -0.022 0.000 1.104 106 L HN 0.330 nan 8.230 nan 0.000 0.445 107 N N -0.798 117.866 118.700 -0.061 0.000 2.424 107 N HA 0.163 4.903 4.740 0.000 0.000 0.257 107 N C -0.192 175.265 175.510 -0.088 0.000 1.250 107 N CA -0.087 52.915 53.050 -0.080 0.000 0.946 107 N CB 0.761 39.181 38.487 -0.112 0.000 1.175 107 N HN -0.050 nan 8.380 nan 0.000 0.477 108 S N 1.039 116.681 115.700 -0.097 0.000 2.508 108 S HA 0.268 4.738 4.470 0.000 0.000 0.284 108 S C -2.134 172.382 174.600 -0.140 0.000 1.192 108 S CA -1.046 57.104 58.200 -0.084 0.000 1.070 108 S CB 1.480 64.650 63.200 -0.049 0.000 1.004 108 S HN 0.425 nan 8.310 nan 0.000 0.493 109 P HA 0.064 nan 4.420 nan 0.000 0.285 109 P C -0.318 177.059 177.300 0.128 0.000 1.521 109 P CA 0.116 63.193 63.100 -0.038 0.000 0.792 109 P CB -0.819 30.964 31.700 0.137 0.000 1.613 110 T N 2.132 116.695 114.554 0.014 0.000 2.928 110 T HA 0.120 4.470 4.350 0.000 0.000 0.305 110 T C -2.203 172.654 174.700 0.261 0.000 1.035 110 T CA -0.790 61.369 62.100 0.099 0.000 1.145 110 T CB -0.159 68.721 68.868 0.019 0.000 0.963 110 T HN 0.020 nan 8.240 nan 0.000 0.545 111 P HA 0.218 nan 4.420 nan 0.000 0.268 111 P C 0.999 178.412 177.300 0.189 0.000 1.205 111 P CA 0.535 63.775 63.100 0.234 0.000 0.771 111 P CB 0.349 32.108 31.700 0.100 0.000 0.858 112 G N 1.431 110.356 108.800 0.209 0.000 2.166 112 G HA2 -0.265 3.695 3.960 0.000 0.000 0.260 112 G HA3 -0.265 3.695 3.960 0.000 0.000 0.260 112 G C 0.470 175.439 174.900 0.115 0.000 0.986 112 G CA 0.196 45.372 45.100 0.125 0.000 0.683 112 G HN 0.561 nan 8.290 nan 0.000 0.527 113 S N -0.604 115.198 115.700 0.171 0.000 2.600 113 S HA 0.333 4.803 4.470 0.000 0.000 0.265 113 S C 1.631 176.243 174.600 0.020 0.000 1.325 113 S CA 0.239 58.450 58.200 0.017 0.000 1.002 113 S CB 1.126 64.243 63.200 -0.140 0.000 0.921 113 S HN 0.442 nan 8.310 nan 0.000 0.554 114 K N 0.863 121.249 120.400 -0.024 0.000 2.147 114 K HA -0.110 4.210 4.320 0.000 0.000 0.205 114 K C 2.016 178.603 176.600 -0.021 0.000 1.049 114 K CA 1.351 57.638 56.287 -0.001 0.000 0.936 114 K CB -0.540 31.955 32.500 -0.008 0.000 0.722 114 K HN 0.591 nan 8.250 nan 0.000 0.446 115 V N -1.274 118.569 119.914 -0.118 0.000 2.407 115 V HA -0.220 3.900 4.120 0.000 0.000 0.248 115 V C 1.919 177.986 176.094 -0.044 0.000 1.055 115 V CA 1.507 63.717 62.300 -0.150 0.000 1.049 115 V CB -0.997 30.651 31.823 -0.292 0.000 0.662 115 V HN 0.170 nan 8.190 nan 0.000 0.455 116 F N 0.932 120.884 119.950 0.003 0.000 2.325 116 F HA 0.161 4.688 4.527 0.000 0.000 0.299 116 F C 2.704 178.518 175.800 0.023 0.000 1.090 116 F CA 0.661 58.667 58.000 0.010 0.000 1.392 116 F CB -0.239 38.773 39.000 0.020 0.000 1.053 116 F HN 0.255 nan 8.300 nan 0.000 0.521 117 A N 0.873 123.826 122.820 0.222 0.000 1.873 117 A HA -0.133 4.187 4.320 0.000 0.000 0.215 117 A C 2.094 179.747 177.584 0.114 0.000 1.186 117 A CA 1.222 53.381 52.037 0.205 0.000 0.616 117 A CB -0.938 18.169 19.000 0.177 0.000 0.823 117 A HN 0.341 nan 8.150 nan 0.000 0.442 118 I N -0.360 120.239 120.570 0.047 0.000 2.194 118 I HA -0.353 3.817 4.170 0.000 0.000 0.246 118 I C 2.841 178.920 176.117 -0.062 0.000 1.093 118 I CA 2.029 63.308 61.300 -0.036 0.000 1.355 118 I CB -0.434 37.541 38.000 -0.041 0.000 1.046 118 I HN 0.567 nan 8.210 nan 0.000 0.413 119 Q N 0.981 120.789 119.800 0.014 0.000 2.124 119 Q HA -0.274 4.067 4.340 0.000 0.000 0.202 119 Q C 2.129 178.081 176.000 -0.079 0.000 0.977 119 Q CA 1.746 57.549 55.803 0.000 0.000 0.850 119 Q CB -0.035 28.769 28.738 0.110 0.000 0.901 119 Q HN 0.499 nan 8.270 nan 0.000 0.429 120 E N -0.910 119.264 120.200 -0.044 0.000 2.072 120 E HA -0.147 4.203 4.350 0.000 0.000 0.191 120 E C 1.841 178.303 176.600 -0.230 0.000 0.985 120 E CA 0.943 57.303 56.400 -0.067 0.000 0.801 120 E CB -0.225 29.565 29.700 0.149 0.000 0.750 120 E HN 0.553 nan 8.360 nan 0.000 0.452 121 G N 0.954 109.456 108.800 -0.497 0.000 2.459 121 G HA2 -0.309 3.651 3.960 0.000 0.000 0.217 121 G HA3 -0.309 3.651 3.960 0.000 0.000 0.217 121 G C 1.665 176.321 174.900 -0.407 0.000 1.183 121 G CA 1.158 45.741 45.100 -0.862 0.000 0.776 121 G HN 0.406 nan 8.290 nan 0.000 0.552 122 A N 0.698 123.358 122.820 -0.266 0.000 1.948 122 A HA -0.045 4.275 4.320 0.000 0.000 0.220 122 A C 2.431 179.927 177.584 -0.147 0.000 1.177 122 A CA 1.525 53.459 52.037 -0.171 0.000 0.636 122 A CB -0.392 18.536 19.000 -0.120 0.000 0.815 122 A HN 0.423 nan 8.150 nan 0.000 0.449 123 I N -0.219 120.252 120.570 -0.165 0.000 2.142 123 I HA -0.244 3.926 4.170 0.000 0.000 0.240 123 I C 1.847 177.892 176.117 -0.121 0.000 1.078 123 I CA 1.616 62.824 61.300 -0.154 0.000 1.343 123 I CB -0.558 37.291 38.000 -0.252 0.000 1.046 123 I HN 0.260 nan 8.210 nan 0.000 0.405 124 D N 1.154 121.478 120.400 -0.126 0.000 2.178 124 D HA -0.132 4.508 4.640 0.000 0.000 0.201 124 D C 2.189 178.448 176.300 -0.067 0.000 0.980 124 D CA 1.408 55.363 54.000 -0.074 0.000 0.842 124 D CB -0.090 40.702 40.800 -0.014 0.000 0.948 124 D HN 0.356 nan 8.370 nan 0.000 0.472 125 A N -0.112 122.649 122.820 -0.098 0.000 2.125 125 A HA 0.163 4.483 4.320 0.000 0.000 0.219 125 A C 1.913 179.463 177.584 -0.057 0.000 1.156 125 A CA 1.938 53.927 52.037 -0.080 0.000 0.671 125 A CB -0.146 18.793 19.000 -0.101 0.000 0.794 125 A HN 0.344 nan 8.150 nan 0.000 0.459 126 G N -3.041 105.725 108.800 -0.057 0.000 2.260 126 G HA2 -0.071 3.889 3.960 0.000 0.000 0.179 126 G HA3 -0.071 3.889 3.960 0.000 0.000 0.179 126 G C -0.134 174.745 174.900 -0.035 0.000 1.002 126 G CA -0.052 45.024 45.100 -0.040 0.000 0.677 126 G HN 0.337 nan 8.290 nan 0.000 0.486 127 L N 2.360 123.555 121.223 -0.046 0.000 2.416 127 L HA 0.428 4.768 4.340 0.000 0.000 0.272 127 L C 0.064 176.920 176.870 -0.024 0.000 1.161 127 L CA -0.251 54.568 54.840 -0.036 0.000 0.845 127 L CB 0.955 42.986 42.059 -0.046 0.000 1.119 127 L HN 0.137 nan 8.230 nan 0.000 0.464 128 D N 5.339 125.736 120.400 -0.005 0.000 2.365 128 D HA 0.303 4.943 4.640 0.000 0.000 0.237 128 D C -0.615 175.705 176.300 0.034 0.000 1.190 128 D CA 0.036 54.047 54.000 0.019 0.000 0.867 128 D CB 0.444 41.253 40.800 0.015 0.000 1.050 128 D HN 0.301 nan 8.370 nan 0.000 0.491 129 I N 4.098 124.710 120.570 0.070 0.000 2.466 129 I HA 0.217 4.387 4.170 0.000 0.000 0.289 129 I C -2.344 173.896 176.117 0.206 0.000 1.026 129 I CA -2.299 59.058 61.300 0.095 0.000 1.078 129 I CB 2.413 40.442 38.000 0.048 0.000 1.249 129 I HN -0.014 nan 8.210 nan 0.000 0.429 130 P HA 0.040 nan 4.420 nan 0.000 0.259 130 P C -0.966 176.394 177.300 0.100 0.000 1.211 130 P CA 0.648 63.782 63.100 0.056 0.000 0.810 130 P CB -0.002 31.713 31.700 0.024 0.000 0.815 131 H N 1.808 120.860 119.070 -0.030 0.000 3.048 131 H HA 0.545 5.101 4.556 0.000 0.000 0.296 131 H C -1.292 173.988 175.328 -0.080 0.000 1.508 131 H CA -0.909 55.106 56.048 -0.055 0.000 1.250 131 H CB 1.449 31.177 29.762 -0.057 0.000 1.896 131 H HN 0.143 nan 8.280 nan 0.000 0.604 132 N N 0.488 119.179 118.700 -0.014 0.000 2.533 132 N HA 0.062 4.802 4.740 0.000 0.000 0.289 132 N C -0.322 175.172 175.510 -0.026 0.000 1.103 132 N CA -0.271 52.722 53.050 -0.094 0.000 0.877 132 N CB 1.684 40.094 38.487 -0.128 0.000 1.419 132 N HN 0.528 nan 8.380 nan 0.000 0.517 133 D N 1.215 121.642 120.400 0.046 0.000 2.158 133 D HA -0.205 4.436 4.640 0.000 0.000 0.197 133 D C 0.305 176.588 176.300 -0.029 0.000 0.995 133 D CA 1.610 55.636 54.000 0.043 0.000 0.846 133 D CB 0.173 41.000 40.800 0.044 0.000 0.941 133 D HN 0.739 nan 8.370 nan 0.000 0.456 134 D N -0.333 120.037 120.400 -0.051 0.000 2.519 134 D HA 0.011 4.651 4.640 0.000 0.000 0.238 134 D C 0.870 177.120 176.300 -0.084 0.000 1.192 134 D CA -0.099 53.871 54.000 -0.051 0.000 0.835 134 D CB 0.503 41.282 40.800 -0.035 0.000 0.975 134 D HN -0.009 nan 8.370 nan 0.000 0.490 135 V N -0.188 119.628 119.914 -0.163 0.000 3.432 135 V HA 0.269 4.389 4.120 0.000 0.000 0.298 135 V C 0.019 175.952 176.094 -0.270 0.000 1.464 135 V CA -0.177 61.965 62.300 -0.263 0.000 1.046 135 V CB 0.019 31.538 31.823 -0.507 0.000 0.887 135 V HN 0.239 nan 8.190 nan 0.000 0.441 136 L N 1.074 122.205 121.223 -0.152 0.000 2.399 136 L HA 0.740 5.080 4.340 0.000 0.000 0.265 136 L C 0.736 177.632 176.870 0.045 0.000 1.089 136 L CA -0.180 54.645 54.840 -0.026 0.000 0.802 136 L CB 1.047 43.106 42.059 -0.001 0.000 1.180 136 L HN 0.166 nan 8.230 nan 0.000 0.454 137 A N 0.702 123.577 122.820 0.092 0.000 2.366 137 A HA 0.093 4.414 4.320 0.000 0.000 0.249 137 A C 0.451 178.096 177.584 0.102 0.000 1.084 137 A CA -0.359 51.720 52.037 0.069 0.000 0.794 137 A CB 0.069 19.094 19.000 0.041 0.000 1.034 137 A HN 0.867 nan 8.150 nan 0.000 0.491 138 D N 0.782 121.231 120.400 0.083 0.000 3.008 138 D HA -0.100 4.540 4.640 0.000 0.000 0.242 138 D C 0.896 177.345 176.300 0.249 0.000 1.222 138 D CA -0.067 54.010 54.000 0.129 0.000 0.883 138 D CB -0.561 40.287 40.800 0.080 0.000 1.110 138 D HN 0.822 nan 8.370 nan 0.000 0.455 139 W N 0.128 121.418 121.300 -0.017 0.000 0.900 139 W HA -0.463 4.197 4.660 0.000 0.000 0.229 139 W C 1.049 177.534 176.519 -0.055 0.000 1.073 139 W CA 1.530 58.861 57.345 -0.024 0.000 1.115 139 W CB -1.103 28.361 29.460 0.006 0.000 1.738 139 W HN 0.203 nan 8.180 nan 0.000 0.519 140 Q N 0.311 120.079 119.800 -0.053 0.000 2.050 140 Q HA -0.208 4.132 4.340 0.000 0.000 0.202 140 Q C 2.041 177.925 176.000 -0.194 0.000 0.980 140 Q CA 2.287 57.976 55.803 -0.190 0.000 0.840 140 Q CB -0.821 27.886 28.738 -0.051 0.000 0.898 140 Q HN 0.598 nan 8.270 nan 0.000 0.424 141 R N 0.049 120.481 120.500 -0.113 0.000 2.120 141 R HA -0.091 4.249 4.340 0.000 0.000 0.234 141 R C 1.959 178.143 176.300 -0.194 0.000 1.123 141 R CA 1.555 57.575 56.100 -0.132 0.000 0.975 141 R CB 0.036 30.193 30.300 -0.238 0.000 0.866 141 R HN 0.203 nan 8.270 nan 0.000 0.446 142 T N 0.330 114.732 114.554 -0.254 0.000 2.821 142 T HA -0.081 4.269 4.350 0.000 0.000 0.267 142 T C 1.719 175.859 174.700 -0.934 0.000 1.046 142 T CA 1.220 63.102 62.100 -0.364 0.000 1.139 142 T CB -0.129 68.634 68.868 -0.176 0.000 0.871 142 T HN 0.352 nan 8.240 nan 0.000 0.454 143 R N 0.326 120.159 120.500 -1.112 0.000 2.120 143 R HA 0.071 4.411 4.340 0.000 0.000 0.234 143 R C 1.803 177.651 176.300 -0.754 0.000 1.123 143 R CA 1.038 56.295 56.100 -1.405 0.000 0.975 143 R CB -0.102 29.751 30.300 -0.744 0.000 0.866 143 R HN 0.525 nan 8.270 nan 0.000 0.446 144 G N -1.434 107.159 108.800 -0.345 0.000 2.148 144 G HA2 -0.195 3.765 3.960 0.000 0.000 0.157 144 G HA3 -0.195 3.765 3.960 0.000 0.000 0.157 144 G C 0.705 175.552 174.900 -0.087 0.000 1.012 144 G CA 0.099 45.133 45.100 -0.110 0.000 0.677 144 G HN 0.387 nan 8.290 nan 0.000 0.506 145 A N 0.864 123.664 122.820 -0.033 0.000 1.933 145 A HA -0.019 4.301 4.320 0.000 0.000 0.218 145 A C 2.104 179.695 177.584 0.013 0.000 1.175 145 A CA 2.324 54.345 52.037 -0.026 0.000 0.628 145 A CB -0.794 18.188 19.000 -0.031 0.000 0.814 145 A HN 1.279 nan 8.150 nan 0.000 0.444 146 H N -0.791 118.244 119.070 -0.059 0.000 2.422 146 H HA -0.057 4.499 4.556 0.000 0.000 0.298 146 H C 1.904 177.238 175.328 0.010 0.000 1.098 146 H CA 1.533 57.562 56.048 -0.032 0.000 1.315 146 H CB -0.769 28.964 29.762 -0.048 0.000 1.382 146 H HN 0.508 nan 8.280 nan 0.000 0.523 147 I N 0.689 120.939 120.570 -0.534 0.000 2.480 147 I HA -0.041 4.129 4.170 0.000 0.000 0.251 147 I C 2.631 178.668 176.117 -0.133 0.000 1.124 147 I CA 0.906 62.017 61.300 -0.315 0.000 1.444 147 I CB -0.334 37.441 38.000 -0.374 0.000 1.098 147 I HN 0.290 nan 8.210 nan 0.000 0.428 148 A N 0.514 123.245 122.820 -0.148 0.000 1.877 148 A HA -0.247 4.073 4.320 0.000 0.000 0.216 148 A C 2.118 179.655 177.584 -0.079 0.000 1.186 148 A CA 1.833 53.792 52.037 -0.131 0.000 0.620 148 A CB -0.708 18.227 19.000 -0.107 0.000 0.822 148 A HN 0.520 nan 8.150 nan 0.000 0.443 149 E N -1.779 118.404 120.200 -0.029 0.000 2.204 149 E HA -0.198 4.152 4.350 0.000 0.000 0.195 149 E C 1.766 178.404 176.600 0.064 0.000 0.990 149 E CA 1.217 57.623 56.400 0.009 0.000 0.821 149 E CB -0.238 29.480 29.700 0.030 0.000 0.750 149 E HN 0.774 nan 8.360 nan 0.000 0.477 150 Y N 1.673 121.923 120.300 -0.083 0.000 2.373 150 Y HA -0.133 4.417 4.550 0.000 0.000 0.293 150 Y C 1.774 177.627 175.900 -0.080 0.000 1.129 150 Y CA 1.065 59.124 58.100 -0.068 0.000 1.226 150 Y CB 0.075 38.492 38.460 -0.070 0.000 1.000 150 Y HN -0.058 nan 8.280 nan 0.000 0.549 151 D N -0.401 119.902 120.400 -0.160 0.000 2.347 151 D HA -0.110 4.530 4.640 0.000 0.000 0.213 151 D C 1.369 177.557 176.300 -0.187 0.000 0.985 151 D CA 0.435 54.275 54.000 -0.266 0.000 0.879 151 D CB 0.264 40.902 40.800 -0.270 0.000 0.919 151 D HN 0.348 nan 8.370 nan 0.000 0.526 152 E N 0.505 120.634 120.200 -0.117 0.000 2.150 152 E HA -0.078 4.272 4.350 0.000 0.000 0.193 152 E C 0.979 177.530 176.600 -0.081 0.000 0.985 152 E CA 0.771 57.120 56.400 -0.084 0.000 0.814 152 E CB -0.015 29.657 29.700 -0.047 0.000 0.752 152 E HN 0.369 nan 8.360 nan 0.000 0.466 153 Q N 0.342 120.090 119.800 -0.087 0.000 2.292 153 Q HA 0.067 4.407 4.340 0.000 0.000 0.247 153 Q C 0.617 176.533 176.000 -0.141 0.000 0.911 153 Q CA -0.467 55.289 55.803 -0.079 0.000 0.948 153 Q CB 0.103 28.823 28.738 -0.031 0.000 1.093 153 Q HN 0.175 nan 8.270 nan 0.000 0.428 154 L N 1.228 122.366 121.223 -0.142 0.000 2.004 154 L HA -0.256 4.084 4.340 0.000 0.000 0.235 154 L C 1.454 178.255 176.870 -0.116 0.000 1.017 154 L CA 2.630 57.380 54.840 -0.151 0.000 1.698 154 L CB -0.187 41.796 42.059 -0.125 0.000 1.452 154 L HN 0.636 nan 8.230 nan 0.000 0.704 155 E N -2.324 117.823 120.200 -0.088 0.000 4.380 155 E HA -0.212 4.138 4.350 0.000 0.000 0.319 155 E C -0.441 176.121 176.600 -0.063 0.000 0.642 155 E CA 1.041 57.402 56.400 -0.065 0.000 1.849 155 E CB -0.957 28.709 29.700 -0.057 0.000 1.830 155 E HN 0.708 nan 8.360 nan 0.000 0.473 156 E N 0.310 120.462 120.200 -0.079 0.000 2.343 156 E HA 0.316 4.666 4.350 0.000 0.000 0.286 156 E C -2.835 173.713 176.600 -0.086 0.000 0.915 156 E CA -1.769 54.591 56.400 -0.067 0.000 0.784 156 E CB 1.969 31.637 29.700 -0.053 0.000 1.251 156 E HN -0.067 nan 8.360 nan 0.000 0.407 157 P HA -0.108 nan 4.420 nan 0.000 0.260 157 P C 0.385 177.659 177.300 -0.042 0.000 1.172 157 P CA 0.023 63.083 63.100 -0.067 0.000 0.760 157 P CB 0.455 32.138 31.700 -0.028 0.000 0.773 158 L N 4.675 125.844 121.223 -0.089 0.000 2.191 158 L HA -0.049 4.291 4.340 0.000 0.000 0.212 158 L C 0.192 177.231 176.870 0.281 0.000 1.103 158 L CA 1.692 56.521 54.840 -0.017 0.000 0.769 158 L CB -0.668 41.303 42.059 -0.147 0.000 0.908 158 L HN 0.252 nan 8.230 nan 0.000 0.438 159 Y N -0.325 119.954 120.300 -0.036 0.000 2.342 159 Y HA 0.344 4.894 4.550 0.000 0.000 0.338 159 Y C 0.575 176.475 175.900 0.001 0.000 0.965 159 Y CA -1.716 56.386 58.100 0.005 0.000 1.159 159 Y CB 1.013 39.492 38.460 0.031 0.000 1.157 159 Y HN -0.121 nan 8.280 nan 0.000 0.486 160 S N 3.389 119.153 115.700 0.106 0.000 2.686 160 S HA 0.379 4.849 4.470 0.000 0.000 0.324 160 S C 1.204 175.835 174.600 0.052 0.000 1.172 160 S CA 0.724 58.956 58.200 0.054 0.000 1.127 160 S CB -0.953 62.259 63.200 0.021 0.000 1.338 160 S HN 1.113 nan 8.310 nan 0.000 0.547 161 G N 5.335 114.173 108.800 0.063 0.000 5.452 161 G HA2 -0.406 3.554 3.960 0.000 0.000 0.310 161 G HA3 -0.406 3.554 3.960 0.000 0.000 0.310 161 G C 0.351 175.314 174.900 0.105 0.000 1.392 161 G CA 0.560 45.696 45.100 0.059 0.000 0.942 161 G HN 0.783 nan 8.290 nan 0.000 0.776 162 D N 0.066 120.526 120.400 0.100 0.000 3.488 162 D HA -0.063 4.577 4.640 0.000 0.000 0.167 162 D C 0.814 177.284 176.300 0.283 0.000 1.091 162 D CA 2.799 56.895 54.000 0.161 0.000 0.905 162 D CB -0.699 40.212 40.800 0.186 0.000 0.481 162 D HN 1.386 nan 8.370 nan 0.000 0.457 163 F N -0.378 119.628 119.950 0.093 0.000 2.538 163 F HA 0.481 5.008 4.527 0.000 0.000 0.325 163 F C -0.248 175.604 175.800 0.087 0.000 1.066 163 F CA -0.707 57.330 58.000 0.063 0.000 0.946 163 F CB 1.597 40.615 39.000 0.030 0.000 1.199 163 F HN 0.685 nan 8.300 nan 0.000 0.473 164 D N 1.237 121.447 120.400 -0.318 0.000 10.615 164 D HA -0.203 4.437 4.640 0.000 0.000 0.361 164 D C -0.188 175.929 176.300 -0.304 0.000 3.007 164 D CA 1.086 54.824 54.000 -0.436 0.000 2.426 164 D CB -0.899 39.418 40.800 -0.804 0.000 1.099 164 D HN 1.045 nan 8.370 nan 0.000 1.009 165 A N -0.094 122.563 122.820 -0.271 0.000 2.026 165 A HA 0.648 4.968 4.320 0.000 0.000 0.201 165 A C 1.949 179.368 177.584 -0.274 0.000 1.318 165 A CA 1.048 52.958 52.037 -0.212 0.000 0.857 165 A CB -0.234 18.681 19.000 -0.142 0.000 0.939 165 A HN 1.419 nan 8.150 nan 0.000 0.476 166 A N 0.227 122.880 122.820 -0.277 0.000 2.379 166 A HA 0.428 4.748 4.320 0.000 0.000 0.236 166 A C -0.212 177.179 177.584 -0.323 0.000 1.272 166 A CA 0.251 52.132 52.037 -0.260 0.000 0.886 166 A CB -0.374 18.516 19.000 -0.183 0.000 0.962 166 A HN 0.439 nan 8.150 nan 0.000 0.504 167 D N -1.566 118.547 120.400 -0.478 0.000 10.804 167 D HA -0.179 4.461 4.640 0.000 0.000 0.364 167 D C -0.587 175.524 176.300 -0.315 0.000 3.053 167 D CA 1.215 54.892 54.000 -0.539 0.000 2.493 167 D CB -0.332 40.155 40.800 -0.522 0.000 1.114 167 D HN 0.298 nan 8.370 nan 0.000 0.990 168 L N 0.678 121.814 121.223 -0.146 0.000 2.518 168 L HA 0.239 4.579 4.340 0.000 0.000 0.262 168 L C -1.930 175.041 176.870 0.168 0.000 0.982 168 L CA -1.504 53.355 54.840 0.032 0.000 0.873 168 L CB 2.318 44.433 42.059 0.093 0.000 1.198 168 L HN 0.104 nan 8.230 nan 0.000 0.427 169 P HA -0.014 nan 4.420 nan 0.000 0.237 169 P C 0.721 178.148 177.300 0.211 0.000 1.178 169 P CA 0.619 63.782 63.100 0.106 0.000 0.766 169 P CB 0.521 32.210 31.700 -0.018 0.000 0.876 170 E N -1.840 118.469 120.200 0.182 0.000 2.076 170 E HA -0.147 4.204 4.350 0.000 0.000 0.190 170 E C 1.842 178.611 176.600 0.282 0.000 0.979 170 E CA 0.843 57.351 56.400 0.181 0.000 0.807 170 E CB -0.971 28.794 29.700 0.108 0.000 0.761 170 E HN 0.450 nan 8.360 nan 0.000 0.454 171 H N -1.139 118.054 119.070 0.205 0.000 2.422 171 H HA -0.186 4.370 4.556 0.000 0.000 0.298 171 H C 1.778 177.336 175.328 0.383 0.000 1.098 171 H CA 0.992 57.181 56.048 0.236 0.000 1.315 171 H CB -0.015 29.871 29.762 0.207 0.000 1.382 171 H HN 0.212 nan 8.280 nan 0.000 0.523 172 F N 1.783 121.948 119.950 0.358 0.000 2.075 172 F HA -0.216 4.311 4.527 0.000 0.000 0.297 172 F C 2.004 177.905 175.800 0.168 0.000 1.113 172 F CA 1.820 59.991 58.000 0.284 0.000 1.218 172 F CB -0.420 38.645 39.000 0.108 0.000 0.984 172 F HN 0.192 nan 8.300 nan 0.000 0.472 173 D N 0.441 120.876 120.400 0.059 0.000 2.104 173 D HA -0.204 4.436 4.640 0.000 0.000 0.194 173 D C 2.042 178.335 176.300 -0.011 0.000 0.994 173 D CA 1.840 55.802 54.000 -0.063 0.000 0.830 173 D CB -0.532 40.310 40.800 0.070 0.000 0.959 173 D HN 0.525 nan 8.370 nan 0.000 0.452 174 E N 0.420 120.685 120.200 0.109 0.000 2.097 174 E HA -0.195 4.155 4.350 0.000 0.000 0.196 174 E C 2.174 178.852 176.600 0.129 0.000 1.000 174 E CA 0.569 57.049 56.400 0.134 0.000 0.804 174 E CB -0.109 29.708 29.700 0.196 0.000 0.740 174 E HN 0.112 nan 8.360 nan 0.000 0.454 175 L N 1.317 122.640 121.223 0.166 0.000 2.005 175 L HA -0.137 4.203 4.340 0.000 0.000 0.207 175 L C 2.539 179.387 176.870 -0.037 0.000 1.072 175 L CA 1.788 56.699 54.840 0.120 0.000 0.744 175 L CB -0.469 41.702 42.059 0.187 0.000 0.895 175 L HN -0.055 nan 8.230 nan 0.000 0.433 176 R N -0.412 119.971 120.500 -0.195 0.000 2.103 176 R HA -0.277 4.063 4.340 0.000 0.000 0.242 176 R C 2.206 178.471 176.300 -0.060 0.000 1.142 176 R CA 1.948 57.941 56.100 -0.178 0.000 0.960 176 R CB -0.433 29.670 30.300 -0.329 0.000 0.858 176 R HN 0.483 nan 8.270 nan 0.000 0.439 177 E N 0.107 120.285 120.200 -0.037 0.000 2.070 177 E HA -0.174 4.176 4.350 0.000 0.000 0.197 177 E C 1.662 178.276 176.600 0.023 0.000 1.004 177 E CA 2.602 59.008 56.400 0.010 0.000 0.805 177 E CB -0.488 29.228 29.700 0.028 0.000 0.744 177 E HN 0.416 nan 8.360 nan 0.000 0.451 178 T N 1.074 115.651 114.554 0.038 0.000 2.622 178 T HA -0.143 4.207 4.350 0.000 0.000 0.266 178 T C 1.842 176.565 174.700 0.039 0.000 1.047 178 T CA 1.672 63.809 62.100 0.062 0.000 1.159 178 T CB -0.436 68.499 68.868 0.112 0.000 0.863 178 T HN 0.163 nan 8.240 nan 0.000 0.422 179 L N 0.571 121.788 121.223 -0.010 0.000 2.261 179 L HA -0.012 4.329 4.340 0.000 0.000 0.216 179 L C 1.485 178.334 176.870 -0.034 0.000 1.114 179 L CA 0.795 55.595 54.840 -0.066 0.000 0.777 179 L CB -0.644 41.332 42.059 -0.138 0.000 0.910 179 L HN 0.272 nan 8.230 nan 0.000 0.440 180 L N 1.154 122.372 121.223 -0.008 0.000 2.862 180 L HA 0.138 4.478 4.340 0.000 0.000 0.240 180 L C -0.577 176.298 176.870 0.010 0.000 1.283 180 L CA -0.090 54.750 54.840 -0.000 0.000 1.117 180 L CB -0.739 41.325 42.059 0.009 0.000 1.444 180 L HN 0.329 nan 8.230 nan 0.000 0.456 181 D N -2.006 118.403 120.400 0.015 0.000 2.419 181 D HA 0.191 4.831 4.640 0.000 0.000 0.194 181 D C 0.204 176.526 176.300 0.036 0.000 1.096 181 D CA 0.179 54.193 54.000 0.023 0.000 0.821 181 D CB 0.262 41.077 40.800 0.025 0.000 3.027 181 D HN 0.140 nan 8.370 nan 0.000 0.479 182 G N 3.437 112.257 108.800 0.034 0.000 2.596 182 G HA2 -0.181 3.779 3.960 0.000 0.000 0.304 182 G HA3 -0.181 3.779 3.960 0.000 0.000 0.304 182 G C -0.038 174.901 174.900 0.064 0.000 1.189 182 G CA 1.982 47.108 45.100 0.043 0.000 0.986 182 G HN 2.008 nan 8.290 nan 0.000 0.548 183 D N -0.308 120.140 120.400 0.080 0.000 8.628 183 D HA -0.172 4.468 4.640 0.000 0.000 0.260 183 D C 0.274 176.646 176.300 0.120 0.000 2.259 183 D CA 1.006 55.076 54.000 0.117 0.000 1.986 183 D CB -0.487 40.441 40.800 0.213 0.000 0.929 183 D HN 0.995 nan 8.370 nan 0.000 0.691 184 I N 1.242 121.870 120.570 0.097 0.000 2.938 184 I HA -0.030 4.140 4.170 0.000 0.000 0.285 184 I C 1.716 177.919 176.117 0.143 0.000 1.182 184 I CA 0.469 61.813 61.300 0.073 0.000 1.388 184 I CB -0.542 37.462 38.000 0.006 0.000 1.390 184 I HN 0.795 nan 8.210 nan 0.000 0.600 185 E N 1.619 121.879 120.200 0.101 0.000 2.586 185 E HA -0.218 4.132 4.350 0.000 0.000 0.259 185 E C -0.883 175.787 176.600 0.115 0.000 1.107 185 E CA 0.311 56.780 56.400 0.115 0.000 0.754 185 E CB -0.862 28.931 29.700 0.154 0.000 1.335 185 E HN 0.413 nan 8.360 nan 0.000 0.411 186 L N 0.000 121.274 121.223 0.085 0.000 2.949 186 L HA 0.000 4.340 4.340 0.000 0.000 0.249 186 L CA 0.000 54.865 54.840 0.042 0.000 0.813 186 L CB 0.000 42.080 42.059 0.034 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502