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 1s72_1_N 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 0.000 177.341 177.584 -0.405 0.000 1.274 1 A CA 0.000 51.753 52.037 -0.474 0.000 0.836 1 A CB 0.000 18.602 19.000 -0.663 0.000 0.831 2 T N 0.269 114.484 114.554 -0.565 0.000 2.896 2 T HA 0.430 4.780 4.350 0.000 0.000 0.263 2 T C 0.968 175.626 174.700 -0.070 0.000 1.050 2 T CA 1.718 63.682 62.100 -0.226 0.000 1.140 2 T CB 0.010 68.807 68.868 -0.118 0.000 0.877 2 T HN 1.463 nan 8.240 nan 0.000 0.457 3 G N 0.169 108.969 108.800 -0.001 0.000 2.489 3 G HA2 0.429 4.389 3.960 0.000 0.000 0.305 3 G HA3 0.429 4.389 3.960 0.000 0.000 0.305 3 G C -2.422 172.525 174.900 0.078 0.000 1.311 3 G CA -0.797 44.326 45.100 0.039 0.000 0.813 3 G HN -0.198 nan 8.290 nan 0.000 0.480 4 P HA 0.015 nan 4.420 nan 0.000 0.218 4 P C 1.616 178.954 177.300 0.063 0.000 1.149 4 P CA 0.764 63.895 63.100 0.052 0.000 0.817 4 P CB 0.266 31.985 31.700 0.031 0.000 0.785 5 R N -2.160 118.384 120.500 0.073 0.000 2.246 5 R HA 0.032 4.372 4.340 0.000 0.000 0.199 5 R C 0.484 176.823 176.300 0.066 0.000 0.984 5 R CA -0.234 55.899 56.100 0.055 0.000 1.015 5 R CB -0.389 29.936 30.300 0.041 0.000 0.930 5 R HN 0.113 nan 8.270 nan 0.000 0.475 6 Y N 1.776 122.074 120.300 -0.003 0.000 2.712 6 Y HA -0.074 4.476 4.550 0.000 0.000 0.333 6 Y C -0.216 175.681 175.900 -0.005 0.000 1.225 6 Y CA 0.319 58.417 58.100 -0.003 0.000 1.499 6 Y CB 0.469 38.928 38.460 -0.002 0.000 1.288 6 Y HN -0.233 nan 8.280 nan 0.000 0.575 7 K N 5.092 125.137 120.400 -0.593 0.000 2.281 7 K HA 0.447 4.767 4.320 0.000 0.000 0.272 7 K C -1.909 174.486 176.600 -0.342 0.000 1.048 7 K CA -0.473 55.607 56.287 -0.346 0.000 0.898 7 K CB 0.498 32.830 32.500 -0.279 0.000 1.128 7 K HN 0.427 nan 8.250 nan 0.000 0.460 8 V N 7.444 127.332 119.914 -0.043 0.000 2.407 8 V HA 0.361 4.481 4.120 0.000 0.000 0.278 8 V C -1.883 174.212 176.094 0.001 0.000 1.037 8 V CA -1.830 60.511 62.300 0.068 0.000 0.900 8 V CB 0.980 32.888 31.823 0.141 0.000 0.983 8 V HN 0.817 nan 8.190 nan 0.000 0.459 9 P HA 0.142 nan 4.420 nan 0.000 0.269 9 P C 0.067 177.357 177.300 -0.018 0.000 1.217 9 P CA -0.172 62.919 63.100 -0.015 0.000 0.783 9 P CB 0.369 32.078 31.700 0.014 0.000 0.898 10 M N 1.261 120.824 119.600 -0.063 0.000 2.252 10 M HA 0.036 4.516 4.480 0.000 0.000 0.333 10 M C 1.994 178.302 176.300 0.012 0.000 1.111 10 M CA 0.384 55.638 55.300 -0.076 0.000 1.140 10 M CB 0.211 32.665 32.600 -0.243 0.000 1.538 10 M HN 0.400 nan 8.290 nan 0.000 0.448 11 R N 1.650 122.168 120.500 0.031 0.000 2.115 11 R HA -0.183 4.157 4.340 0.000 0.000 0.239 11 R C 1.744 178.099 176.300 0.092 0.000 1.133 11 R CA 2.073 58.208 56.100 0.057 0.000 0.935 11 R CB -0.055 30.275 30.300 0.050 0.000 0.853 11 R HN 0.598 nan 8.270 nan 0.000 0.433 12 R N -0.313 120.277 120.500 0.150 0.000 2.328 12 R HA -0.111 4.229 4.340 0.000 0.000 0.207 12 R C 2.063 178.478 176.300 0.193 0.000 1.056 12 R CA 0.757 56.958 56.100 0.169 0.000 1.016 12 R CB -0.087 30.328 30.300 0.190 0.000 0.872 12 R HN 0.094 nan 8.270 nan 0.000 0.471 13 R N 1.082 121.704 120.500 0.203 0.000 2.128 13 R HA 0.055 4.395 4.340 0.000 0.000 0.211 13 R C 1.823 178.181 176.300 0.096 0.000 1.067 13 R CA 1.058 57.259 56.100 0.168 0.000 1.010 13 R CB 0.026 30.410 30.300 0.142 0.000 0.922 13 R HN 0.016 nan 8.270 nan 0.000 0.457 14 R N 0.559 121.105 120.500 0.078 0.000 2.073 14 R HA -0.062 4.278 4.340 0.000 0.000 0.234 14 R C 1.845 178.177 176.300 0.053 0.000 1.134 14 R CA 1.879 58.015 56.100 0.060 0.000 0.952 14 R CB -0.312 30.020 30.300 0.054 0.000 0.850 14 R HN 0.363 nan 8.270 nan 0.000 0.433 15 E N 0.467 120.699 120.200 0.054 0.000 2.463 15 E HA -0.036 4.314 4.350 0.000 0.000 0.201 15 E C 0.390 177.012 176.600 0.037 0.000 1.045 15 E CA 0.451 56.876 56.400 0.042 0.000 0.872 15 E CB 0.038 29.762 29.700 0.040 0.000 0.797 15 E HN 0.399 nan 8.360 nan 0.000 0.538 16 A N 1.217 124.064 122.820 0.045 0.000 2.739 16 A HA -0.298 4.022 4.320 0.000 0.000 0.296 16 A C 1.099 178.696 177.584 0.021 0.000 1.488 16 A CA 1.304 53.363 52.037 0.036 0.000 0.746 16 A CB -1.730 17.287 19.000 0.028 0.000 1.047 16 A HN 0.398 nan 8.150 nan 0.000 0.477 17 R N -1.333 119.178 120.500 0.019 0.000 2.310 17 R HA 0.132 4.472 4.340 0.000 0.000 0.199 17 R C -0.049 176.223 176.300 -0.046 0.000 0.891 17 R CA 0.981 57.076 56.100 -0.008 0.000 1.060 17 R CB 0.483 30.782 30.300 -0.002 0.000 1.188 17 R HN 0.462 nan 8.270 nan 0.000 0.607 18 T N 1.315 115.830 114.554 -0.066 0.000 2.809 18 T HA 0.109 4.459 4.350 0.000 0.000 0.284 18 T C -1.174 173.408 174.700 -0.197 0.000 0.992 18 T CA -0.630 61.340 62.100 -0.217 0.000 0.957 18 T CB 2.142 70.723 68.868 -0.478 0.000 0.942 18 T HN -0.051 nan 8.240 nan 0.000 0.439 19 D N 2.367 122.668 120.400 -0.165 0.000 2.411 19 D HA 0.114 4.754 4.640 0.000 0.000 0.225 19 D C 0.234 176.474 176.300 -0.099 0.000 1.156 19 D CA -0.382 53.592 54.000 -0.044 0.000 0.874 19 D CB 0.424 41.222 40.800 -0.004 0.000 1.034 19 D HN 0.520 nan 8.370 nan 0.000 0.502 20 Y N 2.022 122.332 120.300 0.016 0.000 2.421 20 Y HA -0.129 4.421 4.550 0.000 0.000 0.292 20 Y C 2.323 178.166 175.900 -0.094 0.000 1.136 20 Y CA 0.862 58.935 58.100 -0.045 0.000 1.255 20 Y CB 0.073 38.483 38.460 -0.083 0.000 0.991 20 Y HN 0.613 nan 8.280 nan 0.000 0.552 21 H N -0.692 118.450 119.070 0.121 0.000 2.403 21 H HA -0.135 4.421 4.556 0.000 0.000 0.298 21 H C 2.040 177.390 175.328 0.037 0.000 1.059 21 H CA 1.533 57.624 56.048 0.072 0.000 1.363 21 H CB 0.040 29.834 29.762 0.053 0.000 1.410 21 H HN 0.436 nan 8.280 nan 0.000 0.528 22 Q N 1.061 120.932 119.800 0.118 0.000 2.123 22 Q HA -0.133 4.208 4.340 0.000 0.000 0.199 22 Q C 2.430 178.437 176.000 0.012 0.000 0.966 22 Q CA 0.905 56.740 55.803 0.054 0.000 0.845 22 Q CB 0.222 28.975 28.738 0.026 0.000 0.907 22 Q HN 0.228 nan 8.270 nan 0.000 0.439 23 R N 0.095 120.578 120.500 -0.028 0.000 2.080 23 R HA -0.200 4.140 4.340 0.000 0.000 0.236 23 R C 2.305 178.598 176.300 -0.012 0.000 1.137 23 R CA 1.545 57.612 56.100 -0.055 0.000 0.943 23 R CB -0.534 29.681 30.300 -0.142 0.000 0.846 23 R HN 0.327 nan 8.270 nan 0.000 0.431 24 L N 1.148 122.375 121.223 0.007 0.000 1.990 24 L HA -0.182 4.158 4.340 0.000 0.000 0.213 24 L C 2.213 179.092 176.870 0.016 0.000 1.072 24 L CA 1.962 56.809 54.840 0.012 0.000 0.755 24 L CB -0.632 41.426 42.059 -0.001 0.000 0.889 24 L HN 0.134 nan 8.230 nan 0.000 0.432 25 R N -1.295 119.221 120.500 0.027 0.000 2.117 25 R HA -0.182 4.158 4.340 0.000 0.000 0.243 25 R C 2.119 178.430 176.300 0.018 0.000 1.143 25 R CA 1.500 57.617 56.100 0.028 0.000 0.968 25 R CB -0.534 29.791 30.300 0.040 0.000 0.863 25 R HN 0.280 nan 8.270 nan 0.000 0.444 26 L N 0.439 121.669 121.223 0.012 0.000 1.994 26 L HA -0.126 4.214 4.340 0.000 0.000 0.208 26 L C 1.936 178.809 176.870 0.005 0.000 1.071 26 L CA 1.678 56.522 54.840 0.007 0.000 0.745 26 L CB -0.773 41.283 42.059 -0.004 0.000 0.892 26 L HN 0.234 nan 8.230 nan 0.000 0.431 27 L N -0.924 120.300 121.223 0.003 0.000 2.450 27 L HA -0.199 4.142 4.340 0.000 0.000 0.224 27 L C 2.246 179.119 176.870 0.006 0.000 1.149 27 L CA 0.642 55.484 54.840 0.003 0.000 0.816 27 L CB -0.528 41.534 42.059 0.005 0.000 0.932 27 L HN 0.303 nan 8.230 nan 0.000 0.449 28 K N 0.028 120.433 120.400 0.008 0.000 2.288 28 K HA -0.091 4.229 4.320 0.000 0.000 0.201 28 K C 2.315 178.919 176.600 0.007 0.000 1.048 28 K CA 1.391 57.683 56.287 0.008 0.000 0.956 28 K CB -0.027 32.479 32.500 0.011 0.000 0.746 28 K HN 0.394 nan 8.250 nan 0.000 0.461 29 S N -0.044 115.660 115.700 0.007 0.000 2.419 29 S HA -0.064 4.406 4.470 0.000 0.000 0.233 29 S C 1.691 176.293 174.600 0.004 0.000 1.016 29 S CA 0.960 59.163 58.200 0.006 0.000 0.974 29 S CB -0.410 62.794 63.200 0.007 0.000 0.786 29 S HN 0.445 nan 8.310 nan 0.000 0.492 30 G N 0.940 109.743 108.800 0.004 0.000 2.168 30 G HA2 -0.287 3.673 3.960 0.000 0.000 0.263 30 G HA3 -0.287 3.673 3.960 0.000 0.000 0.263 30 G C 0.005 174.906 174.900 0.002 0.000 0.977 30 G CA 0.672 45.773 45.100 0.003 0.000 0.659 30 G HN 0.637 nan 8.290 nan 0.000 0.533 31 K N 0.402 120.803 120.400 0.003 0.000 2.139 31 K HA 0.541 4.861 4.320 0.000 0.000 0.243 31 K C -2.467 174.133 176.600 0.001 0.000 0.983 31 K CA -2.073 54.216 56.287 0.002 0.000 0.890 31 K CB 1.180 33.683 32.500 0.004 0.000 1.090 31 K HN -0.031 nan 8.250 nan 0.000 0.445 32 P HA 0.126 nan 4.420 nan 0.000 0.272 32 P C -0.945 176.353 177.300 -0.003 0.000 1.223 32 P CA -0.167 62.932 63.100 -0.003 0.000 0.784 32 P CB 0.597 32.294 31.700 -0.005 0.000 0.923 33 R N 1.390 121.886 120.500 -0.006 0.000 2.368 33 R HA 0.420 4.760 4.340 0.000 0.000 0.302 33 R C -0.549 175.745 176.300 -0.011 0.000 1.002 33 R CA -0.966 55.130 56.100 -0.007 0.000 0.929 33 R CB 0.650 30.942 30.300 -0.013 0.000 1.073 33 R HN 0.350 nan 8.270 nan 0.000 0.464 34 L N 4.551 125.770 121.223 -0.008 0.000 2.288 34 L HA 0.217 4.557 4.340 0.000 0.000 0.283 34 L C -0.865 175.994 176.870 -0.018 0.000 1.072 34 L CA -0.272 54.559 54.840 -0.014 0.000 0.862 34 L CB 1.156 43.210 42.059 -0.009 0.000 1.245 34 L HN 0.304 nan 8.230 nan 0.000 0.432 35 V N 5.601 125.499 119.914 -0.026 0.000 2.397 35 V HA 0.429 4.549 4.120 0.000 0.000 0.262 35 V C 0.868 176.937 176.094 -0.042 0.000 1.047 35 V CA 0.004 62.284 62.300 -0.033 0.000 1.003 35 V CB 0.257 32.060 31.823 -0.033 0.000 1.037 35 V HN 0.886 nan 8.190 nan 0.000 0.480 36 A N 7.646 130.438 122.820 -0.048 0.000 2.252 36 A HA 0.821 5.141 4.320 0.000 0.000 0.309 36 A C -0.010 177.532 177.584 -0.069 0.000 1.285 36 A CA -0.629 51.371 52.037 -0.061 0.000 0.900 36 A CB 0.366 19.326 19.000 -0.066 0.000 1.157 36 A HN 0.646 nan 8.150 nan 0.000 0.536 37 R N 1.795 122.253 120.500 -0.069 0.000 2.744 37 R HA 0.599 4.939 4.340 0.000 0.000 0.279 37 R C -0.881 175.377 176.300 -0.070 0.000 0.977 37 R CA -0.509 55.553 56.100 -0.065 0.000 0.906 37 R CB 2.115 32.385 30.300 -0.051 0.000 1.197 37 R HN 0.828 nan 8.270 nan 0.000 0.463 38 K N -0.010 120.356 120.400 -0.057 0.000 2.400 38 K HA 0.630 4.950 4.320 0.000 0.000 0.246 38 K C -0.496 176.089 176.600 -0.025 0.000 0.995 38 K CA -0.709 55.549 56.287 -0.048 0.000 0.840 38 K CB 2.423 34.894 32.500 -0.048 0.000 1.293 38 K HN 0.458 nan 8.250 nan 0.000 0.445 39 S N -0.466 115.229 115.700 -0.010 0.000 2.661 39 S HA 0.247 4.717 4.470 0.000 0.000 0.285 39 S C 0.196 174.794 174.600 -0.003 0.000 1.138 39 S CA -0.705 57.504 58.200 0.015 0.000 0.855 39 S CB 1.131 64.373 63.200 0.069 0.000 1.136 39 S HN 0.639 nan 8.310 nan 0.000 0.484 40 N N 1.330 120.028 118.700 -0.003 0.000 2.149 40 N HA -0.022 4.718 4.740 0.000 0.000 0.188 40 N C 0.952 176.427 175.510 -0.058 0.000 1.019 40 N CA 1.343 54.380 53.050 -0.021 0.000 0.857 40 N CB -0.110 38.369 38.487 -0.014 0.000 0.997 40 N HN 0.534 nan 8.380 nan 0.000 0.426 41 K N -1.242 119.100 120.400 -0.097 0.000 2.367 41 K HA 0.135 4.455 4.320 0.000 0.000 0.195 41 K C 0.069 176.397 176.600 -0.455 0.000 1.060 41 K CA 0.183 56.307 56.287 -0.271 0.000 1.022 41 K CB 0.723 33.017 32.500 -0.344 0.000 0.894 41 K HN 0.197 nan 8.250 nan 0.000 0.540 42 H N -0.862 118.209 119.070 0.001 0.000 2.908 42 H HA 0.420 4.976 4.556 0.000 0.000 0.350 42 H C -1.103 174.138 175.328 -0.145 0.000 1.217 42 H CA -0.805 55.207 56.048 -0.061 0.000 1.168 42 H CB 2.100 31.838 29.762 -0.039 0.000 1.891 42 H HN -0.312 nan 8.280 nan 0.000 0.566 43 V N 1.526 121.391 119.914 -0.082 0.000 2.569 43 V HA 0.298 4.418 4.120 0.000 0.000 0.301 43 V C -0.284 175.652 176.094 -0.263 0.000 1.044 43 V CA -0.637 61.580 62.300 -0.139 0.000 0.874 43 V CB 2.405 34.179 31.823 -0.082 0.000 1.002 43 V HN 0.626 nan 8.190 nan 0.000 0.424 44 R N 4.114 124.481 120.500 -0.222 0.000 2.589 44 R HA 0.887 5.227 4.340 0.000 0.000 0.293 44 R C -0.792 175.444 176.300 -0.107 0.000 0.963 44 R CA -0.204 55.778 56.100 -0.197 0.000 0.905 44 R CB 1.918 32.124 30.300 -0.157 0.000 1.144 44 R HN 0.797 nan 8.270 nan 0.000 0.459 45 A N 3.822 126.593 122.820 -0.082 0.000 2.381 45 A HA 0.454 4.775 4.320 0.000 0.000 0.299 45 A C -1.406 176.152 177.584 -0.044 0.000 1.049 45 A CA -0.688 51.311 52.037 -0.064 0.000 0.715 45 A CB 1.706 20.661 19.000 -0.075 0.000 1.222 45 A HN 0.758 nan 8.150 nan 0.000 0.428 46 Q N 1.163 120.942 119.800 -0.036 0.000 2.397 46 Q HA 0.579 4.920 4.340 0.000 0.000 0.275 46 Q C -1.354 174.631 176.000 -0.025 0.000 1.090 46 Q CA -0.573 55.215 55.803 -0.025 0.000 0.809 46 Q CB 2.909 31.636 28.738 -0.018 0.000 1.362 46 Q HN 0.682 nan 8.270 nan 0.000 0.431 47 L N 2.742 123.952 121.223 -0.021 0.000 2.283 47 L HA 0.485 4.825 4.340 0.000 0.000 0.281 47 L C -1.020 175.842 176.870 -0.014 0.000 1.033 47 L CA -0.724 54.105 54.840 -0.018 0.000 0.848 47 L CB 1.113 43.160 42.059 -0.019 0.000 1.226 47 L HN 0.371 nan 8.230 nan 0.000 0.429 48 V N 2.198 122.104 119.914 -0.014 0.000 2.483 48 V HA 0.461 4.581 4.120 0.000 0.000 0.295 48 V C 0.324 176.413 176.094 -0.009 0.000 1.035 48 V CA -0.382 61.911 62.300 -0.011 0.000 0.896 48 V CB 1.911 33.725 31.823 -0.014 0.000 0.986 48 V HN 0.655 nan 8.190 nan 0.000 0.447 49 T N 3.528 118.078 114.554 -0.006 0.000 2.942 49 T HA 0.645 4.995 4.350 0.000 0.000 0.289 49 T C -0.788 173.910 174.700 -0.003 0.000 1.044 49 T CA -0.486 61.612 62.100 -0.004 0.000 1.023 49 T CB 1.329 70.195 68.868 -0.003 0.000 1.123 49 T HN 0.365 nan 8.240 nan 0.000 0.512 50 L N 2.234 123.456 121.223 -0.001 0.000 2.395 50 L HA 0.716 5.056 4.340 0.000 0.000 0.269 50 L C 0.632 177.504 176.870 0.003 0.000 1.133 50 L CA 0.532 55.373 54.840 0.002 0.000 0.812 50 L CB 0.894 42.955 42.059 0.004 0.000 1.125 50 L HN 0.815 nan 8.230 nan 0.000 0.452 51 G N 2.893 111.696 108.800 0.005 0.000 2.642 51 G HA2 0.554 4.514 3.960 0.000 0.000 0.293 51 G HA3 0.554 4.514 3.960 0.000 0.000 0.293 51 G C -2.308 172.596 174.900 0.007 0.000 1.341 51 G CA -0.753 44.350 45.100 0.005 0.000 0.916 51 G HN 0.491 nan 8.290 nan 0.000 0.474 52 P HA -0.023 nan 4.420 nan 0.000 0.218 52 P C 0.818 178.122 177.300 0.007 0.000 1.149 52 P CA 0.964 64.067 63.100 0.006 0.000 0.817 52 P CB 0.353 32.056 31.700 0.004 0.000 0.785 53 N N -1.259 117.446 118.700 0.008 0.000 2.197 53 N HA 0.314 5.054 4.740 0.000 0.000 0.228 53 N C 0.639 176.156 175.510 0.012 0.000 1.212 53 N CA 0.535 53.591 53.050 0.009 0.000 0.883 53 N CB 1.634 40.126 38.487 0.007 0.000 1.107 53 N HN 0.136 nan 8.380 nan 0.000 0.519 54 G N 0.271 109.078 108.800 0.013 0.000 2.351 54 G HA2 -0.094 3.866 3.960 0.000 0.000 0.353 54 G HA3 -0.094 3.866 3.960 0.000 0.000 0.353 54 G C -1.811 173.095 174.900 0.009 0.000 1.358 54 G CA -0.913 44.196 45.100 0.015 0.000 0.995 54 G HN -0.071 nan 8.290 nan 0.000 0.611 55 D N 0.385 120.789 120.400 0.007 0.000 2.390 55 D HA 0.376 5.016 4.640 0.000 0.000 0.236 55 D C -0.329 175.972 176.300 0.001 0.000 1.189 55 D CA 0.594 54.594 54.000 0.001 0.000 0.887 55 D CB 0.749 41.547 40.800 -0.004 0.000 1.198 55 D HN 0.302 nan 8.370 nan 0.000 0.444 56 D N 0.407 120.806 120.400 -0.001 0.000 2.502 56 D HA 0.212 4.852 4.640 0.000 0.000 0.249 56 D C -0.531 175.767 176.300 -0.003 0.000 1.092 56 D CA -0.331 53.668 54.000 -0.001 0.000 0.839 56 D CB 1.555 42.354 40.800 -0.001 0.000 1.264 56 D HN 0.013 nan 8.370 nan 0.000 0.511 57 T N 2.613 117.165 114.554 -0.003 0.000 2.743 57 T HA 0.180 4.530 4.350 0.000 0.000 0.293 57 T C 1.334 176.032 174.700 -0.004 0.000 0.945 57 T CA -0.358 61.739 62.100 -0.005 0.000 1.030 57 T CB 0.957 69.823 68.868 -0.004 0.000 0.912 57 T HN 0.093 nan 8.240 nan 0.000 0.483 58 L N 2.561 123.780 121.223 -0.006 0.000 2.554 58 L HA 0.547 4.887 4.340 0.000 0.000 0.225 58 L C 1.028 177.894 176.870 -0.006 0.000 1.104 58 L CA 0.371 55.208 54.840 -0.005 0.000 0.866 58 L CB -0.295 41.760 42.059 -0.006 0.000 1.047 58 L HN 0.799 nan 8.230 nan 0.000 0.468 59 A N -1.507 121.308 122.820 -0.008 0.000 2.590 59 A HA 0.717 5.037 4.320 0.000 0.000 0.296 59 A C -0.639 176.938 177.584 -0.011 0.000 1.050 59 A CA 0.038 52.069 52.037 -0.009 0.000 0.697 59 A CB 0.941 19.932 19.000 -0.015 0.000 1.277 59 A HN -0.005 nan 8.150 nan 0.000 0.411 60 S N -0.165 115.530 115.700 -0.008 0.000 2.615 60 S HA 1.004 5.474 4.470 0.000 0.000 0.269 60 S C -0.669 173.929 174.600 -0.003 0.000 1.161 60 S CA -0.163 58.033 58.200 -0.007 0.000 0.817 60 S CB 1.415 64.618 63.200 0.005 0.000 1.131 60 S HN 2.613 nan 8.310 nan 0.000 0.467 61 A N 1.102 123.920 122.820 -0.003 0.000 2.540 61 A HA 0.728 5.048 4.320 0.000 0.000 0.297 61 A C -1.453 176.146 177.584 0.025 0.000 1.056 61 A CA -0.517 51.524 52.037 0.006 0.000 0.700 61 A CB 1.236 20.210 19.000 -0.043 0.000 1.280 61 A HN 0.983 nan 8.150 nan 0.000 0.398 62 H N 1.617 120.660 119.070 -0.046 0.000 2.569 62 H HA 0.460 5.016 4.556 0.000 0.000 0.357 62 H C 1.267 176.560 175.328 -0.059 0.000 1.153 62 H CA 0.304 56.314 56.048 -0.064 0.000 1.193 62 H CB 2.369 32.073 29.762 -0.097 0.000 1.602 62 H HN 0.776 nan 8.280 nan 0.000 0.523 63 S N 2.059 117.714 115.700 -0.075 0.000 2.442 63 S HA -0.191 4.279 4.470 0.000 0.000 0.236 63 S C 1.934 176.674 174.600 0.233 0.000 1.007 63 S CA 1.237 59.474 58.200 0.062 0.000 0.965 63 S CB -0.299 62.950 63.200 0.083 0.000 0.773 63 S HN 0.622 nan 8.310 nan 0.000 0.504 64 S N 3.402 119.325 115.700 0.371 0.000 2.345 64 S HA -0.168 4.302 4.470 0.000 0.000 0.220 64 S C 1.527 176.193 174.600 0.110 0.000 1.031 64 S CA 0.988 59.266 58.200 0.129 0.000 0.996 64 S CB -1.076 61.937 63.200 -0.310 0.000 0.882 64 S HN 0.766 nan 8.310 nan 0.000 0.445 65 D N 1.125 121.573 120.400 0.080 0.000 2.370 65 D HA -0.001 4.639 4.640 0.000 0.000 0.256 65 D C 1.383 177.809 176.300 0.210 0.000 1.197 65 D CA 0.015 54.074 54.000 0.099 0.000 0.922 65 D CB -0.073 40.775 40.800 0.080 0.000 0.911 65 D HN 0.351 nan 8.370 nan 0.000 0.517 66 L N 0.939 122.277 121.223 0.192 0.000 2.162 66 L HA 0.168 4.509 4.340 0.000 0.000 0.205 66 L C 2.501 179.571 176.870 0.334 0.000 1.086 66 L CA 1.115 56.075 54.840 0.199 0.000 0.778 66 L CB -0.675 41.350 42.059 -0.057 0.000 0.928 66 L HN 0.107 nan 8.230 nan 0.000 0.446 67 A N -0.833 122.169 122.820 0.303 0.000 1.978 67 A HA -0.284 4.036 4.320 0.000 0.000 0.220 67 A C 2.199 179.881 177.584 0.162 0.000 1.170 67 A CA 1.704 53.909 52.037 0.279 0.000 0.636 67 A CB -0.737 18.378 19.000 0.190 0.000 0.810 67 A HN 0.578 nan 8.150 nan 0.000 0.448 68 E N -1.771 118.471 120.200 0.070 0.000 2.448 68 E HA -0.209 4.141 4.350 0.000 0.000 0.203 68 E C 0.430 176.802 176.600 -0.380 0.000 1.046 68 E CA 1.080 57.382 56.400 -0.164 0.000 0.871 68 E CB -0.139 29.411 29.700 -0.250 0.000 0.790 68 E HN 0.830 nan 8.360 nan 0.000 0.545 69 Y N -1.926 118.436 120.300 0.103 0.000 2.527 69 Y HA 0.339 4.889 4.550 0.000 0.000 0.247 69 Y C 1.172 177.167 175.900 0.158 0.000 1.138 69 Y CA 0.150 58.314 58.100 0.106 0.000 1.228 69 Y CB 1.916 40.426 38.460 0.082 0.000 1.252 69 Y HN 0.120 nan 8.280 nan 0.000 0.531 70 G N -1.221 107.756 108.800 0.295 0.000 2.173 70 G HA2 -0.218 3.743 3.960 0.000 0.000 0.142 70 G HA3 -0.218 3.743 3.960 0.000 0.000 0.142 70 G C -0.304 174.865 174.900 0.448 0.000 1.019 70 G CA -0.720 44.569 45.100 0.315 0.000 0.699 70 G HN 0.281 nan 8.290 nan 0.000 0.495 71 W N 1.471 122.853 121.300 0.138 0.000 2.345 71 W HA 0.581 5.241 4.660 0.000 0.000 0.308 71 W C 0.447 176.970 176.519 0.007 0.000 1.273 71 W CA 0.037 57.384 57.345 0.003 0.000 1.243 71 W CB 0.938 30.381 29.460 -0.028 0.000 1.260 71 W HN 0.262 nan 8.180 nan 0.000 0.509 72 E N 3.760 123.667 120.200 -0.489 0.000 2.693 72 E HA 0.278 4.628 4.350 0.000 0.000 0.214 72 E C -0.146 175.743 176.600 -1.186 0.000 0.990 72 E CA -0.042 56.102 56.400 -0.426 0.000 1.047 72 E CB 0.477 30.180 29.700 0.005 0.000 1.039 72 E HN 0.373 nan 8.360 nan 0.000 0.475 73 A N 0.985 122.740 122.820 -1.774 0.000 2.309 73 A HA 0.710 5.030 4.320 0.000 0.000 0.317 73 A C -2.605 174.596 177.584 -0.640 0.000 1.134 73 A CA -1.522 49.481 52.037 -1.724 0.000 0.866 73 A CB 0.520 18.508 19.000 -1.687 0.000 1.329 73 A HN 0.001 nan 8.150 nan 0.000 0.477 74 P HA 0.150 nan 4.420 nan 0.000 0.270 74 P C 0.479 177.866 177.300 0.145 0.000 1.227 74 P CA 0.538 63.546 63.100 -0.154 0.000 0.788 74 P CB 0.442 31.986 31.700 -0.260 0.000 0.926 75 T N -3.628 110.974 114.554 0.081 0.000 3.132 75 T HA 0.311 4.661 4.350 0.000 0.000 0.274 75 T C 0.962 175.683 174.700 0.035 0.000 1.011 75 T CA -0.141 62.048 62.100 0.148 0.000 0.899 75 T CB -0.456 68.550 68.868 0.230 0.000 1.089 75 T HN 0.421 nan 8.240 nan 0.000 0.543 76 G N 2.111 110.909 108.800 -0.004 0.000 4.291 76 G HA2 0.474 4.434 3.960 0.000 0.000 0.304 76 G HA3 0.474 4.434 3.960 0.000 0.000 0.304 76 G C -0.366 174.556 174.900 0.035 0.000 1.264 76 G CA -0.826 44.265 45.100 -0.015 0.000 1.039 76 G HN 0.603 nan 8.290 nan 0.000 0.578 77 N N -1.504 117.242 118.700 0.077 0.000 2.761 77 N HA 0.440 5.180 4.740 0.000 0.000 0.283 77 N C 1.269 176.838 175.510 0.098 0.000 1.377 77 N CA -1.099 52.020 53.050 0.114 0.000 0.791 77 N CB 0.722 39.311 38.487 0.170 0.000 1.540 77 N HN -0.241 nan 8.380 nan 0.000 0.539 78 M N -0.745 118.926 119.600 0.118 0.000 2.065 78 M HA -0.027 4.453 4.480 0.000 0.000 0.259 78 M C -0.874 175.440 176.300 0.024 0.000 1.069 78 M CA 1.956 57.289 55.300 0.054 0.000 1.110 78 M CB -2.328 30.274 32.600 0.004 0.000 1.328 78 M HN 0.483 nan 8.290 nan 0.000 0.405 79 P HA -0.100 nan 4.420 nan 0.000 0.218 79 P C 1.885 179.215 177.300 0.049 0.000 1.148 79 P CA 1.435 64.478 63.100 -0.095 0.000 0.822 79 P CB -0.062 31.614 31.700 -0.040 0.000 0.784 80 S N -0.839 114.868 115.700 0.012 0.000 2.348 80 S HA -0.172 4.298 4.470 0.000 0.000 0.221 80 S C 1.996 176.547 174.600 -0.081 0.000 1.033 80 S CA 1.448 59.567 58.200 -0.135 0.000 1.010 80 S CB -1.110 62.089 63.200 -0.002 0.000 0.891 80 S HN 0.067 nan 8.310 nan 0.000 0.442 81 A N 0.410 123.229 122.820 -0.002 0.000 1.873 81 A HA -0.154 4.167 4.320 0.000 0.000 0.218 81 A C 2.037 179.640 177.584 0.032 0.000 1.193 81 A CA 2.059 54.097 52.037 0.001 0.000 0.629 81 A CB -1.464 17.547 19.000 0.018 0.000 0.826 81 A HN 0.785 nan 8.150 nan 0.000 0.447 82 Y N 0.563 120.870 120.300 0.011 0.000 2.081 82 Y HA -0.246 4.304 4.550 0.000 0.000 0.280 82 Y C 2.037 177.959 175.900 0.037 0.000 1.163 82 Y CA 2.197 60.344 58.100 0.078 0.000 1.135 82 Y CB -0.357 38.227 38.460 0.207 0.000 0.970 82 Y HN 0.233 nan 8.280 nan 0.000 0.498 83 L N -0.811 120.530 121.223 0.198 0.000 2.079 83 L HA -0.254 4.087 4.340 0.000 0.000 0.210 83 L C 2.336 179.105 176.870 -0.168 0.000 1.081 83 L CA 1.864 56.693 54.840 -0.018 0.000 0.752 83 L CB -0.983 40.971 42.059 -0.175 0.000 0.896 83 L HN 0.233 nan 8.230 nan 0.000 0.433 84 T N -0.424 114.036 114.554 -0.157 0.000 2.867 84 T HA -0.101 4.249 4.350 0.000 0.000 0.268 84 T C 1.846 176.455 174.700 -0.152 0.000 1.057 84 T CA 1.220 63.231 62.100 -0.147 0.000 1.136 84 T CB -0.433 68.360 68.868 -0.125 0.000 0.874 84 T HN 0.573 nan 8.240 nan 0.000 0.466 85 G N 1.510 110.202 108.800 -0.180 0.000 2.404 85 G HA2 -0.110 3.850 3.960 0.000 0.000 0.215 85 G HA3 -0.110 3.850 3.960 0.000 0.000 0.215 85 G C 1.501 176.262 174.900 -0.233 0.000 1.174 85 G CA 0.638 45.620 45.100 -0.196 0.000 0.780 85 G HN 0.419 nan 8.290 nan 0.000 0.537 86 L N 0.273 121.298 121.223 -0.331 0.000 2.042 86 L HA 0.028 4.368 4.340 0.000 0.000 0.210 86 L C 2.506 179.258 176.870 -0.196 0.000 1.076 86 L CA 1.618 56.286 54.840 -0.287 0.000 0.749 86 L CB -0.626 41.246 42.059 -0.311 0.000 0.893 86 L HN 0.189 nan 8.230 nan 0.000 0.432 87 L N 0.067 121.171 121.223 -0.200 0.000 2.017 87 L HA -0.089 4.252 4.340 0.000 0.000 0.208 87 L C 2.515 179.304 176.870 -0.135 0.000 1.073 87 L CA 2.217 56.940 54.840 -0.195 0.000 0.745 87 L CB -1.335 40.593 42.059 -0.220 0.000 0.894 87 L HN 0.302 nan 8.230 nan 0.000 0.432 88 A N -0.618 122.133 122.820 -0.115 0.000 1.902 88 A HA -0.043 4.277 4.320 0.000 0.000 0.217 88 A C 2.346 179.884 177.584 -0.078 0.000 1.181 88 A CA 1.490 53.479 52.037 -0.080 0.000 0.623 88 A CB -1.570 17.386 19.000 -0.073 0.000 0.818 88 A HN 0.541 nan 8.150 nan 0.000 0.443 89 G N -0.016 108.724 108.800 -0.099 0.000 2.440 89 G HA2 -0.192 3.768 3.960 0.000 0.000 0.218 89 G HA3 -0.192 3.768 3.960 0.000 0.000 0.218 89 G C 1.558 176.415 174.900 -0.072 0.000 1.154 89 G CA 1.103 46.151 45.100 -0.087 0.000 0.767 89 G HN 0.440 nan 8.290 nan 0.000 0.552 90 L N -0.355 120.818 121.223 -0.083 0.000 2.017 90 L HA -0.054 4.286 4.340 0.000 0.000 0.208 90 L C 3.166 180.007 176.870 -0.048 0.000 1.073 90 L CA 1.183 55.982 54.840 -0.067 0.000 0.745 90 L CB -0.391 41.617 42.059 -0.085 0.000 0.894 90 L HN 0.136 nan 8.230 nan 0.000 0.432 91 R N -0.057 120.413 120.500 -0.049 0.000 2.120 91 R HA -0.134 4.206 4.340 0.000 0.000 0.234 91 R C 2.443 178.729 176.300 -0.024 0.000 1.123 91 R CA 1.214 57.298 56.100 -0.028 0.000 0.975 91 R CB -0.494 29.793 30.300 -0.022 0.000 0.866 91 R HN 0.377 nan 8.270 nan 0.000 0.446 92 A N 1.043 123.844 122.820 -0.031 0.000 1.858 92 A HA -0.201 4.119 4.320 0.000 0.000 0.216 92 A C 2.060 179.631 177.584 -0.021 0.000 1.190 92 A CA 1.137 53.158 52.037 -0.026 0.000 0.617 92 A CB -0.362 18.619 19.000 -0.032 0.000 0.827 92 A HN 0.200 nan 8.150 nan 0.000 0.443 93 Q N -0.482 119.303 119.800 -0.026 0.000 2.061 93 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 93 Q C 1.969 177.960 176.000 -0.014 0.000 0.984 93 Q CA 1.558 57.349 55.803 -0.020 0.000 0.846 93 Q CB -0.437 28.286 28.738 -0.024 0.000 0.902 93 Q HN 0.630 nan 8.270 nan 0.000 0.421 94 E N 0.372 120.564 120.200 -0.014 0.000 2.118 94 E HA -0.136 4.214 4.350 0.000 0.000 0.195 94 E C 1.624 178.221 176.600 -0.005 0.000 0.992 94 E CA 1.131 57.526 56.400 -0.008 0.000 0.804 94 E CB -0.160 29.537 29.700 -0.005 0.000 0.741 94 E HN 0.329 nan 8.360 nan 0.000 0.458 95 A N -0.396 122.420 122.820 -0.007 0.000 2.235 95 A HA 0.239 4.560 4.320 0.000 0.000 0.208 95 A C 1.615 179.196 177.584 -0.005 0.000 1.172 95 A CA 1.149 53.183 52.037 -0.005 0.000 0.786 95 A CB -0.219 18.777 19.000 -0.006 0.000 0.804 95 A HN 0.284 nan 8.150 nan 0.000 0.479 96 G N -1.812 106.984 108.800 -0.006 0.000 2.141 96 G HA2 -0.186 3.775 3.960 0.000 0.000 0.231 96 G HA3 -0.186 3.775 3.960 0.000 0.000 0.231 96 G C 0.098 174.994 174.900 -0.007 0.000 0.984 96 G CA 0.054 45.151 45.100 -0.006 0.000 0.660 96 G HN 0.772 nan 8.290 nan 0.000 0.525 97 V N 0.794 120.703 119.914 -0.009 0.000 2.461 97 V HA 0.391 4.512 4.120 0.000 0.000 0.275 97 V C 1.119 177.207 176.094 -0.010 0.000 1.047 97 V CA 0.394 62.688 62.300 -0.009 0.000 0.955 97 V CB 1.455 33.271 31.823 -0.012 0.000 0.988 97 V HN 0.438 nan 8.190 nan 0.000 0.471 98 E N 2.993 123.188 120.200 -0.007 0.000 2.434 98 E HA 0.141 4.492 4.350 0.000 0.000 0.207 98 E C 0.245 176.842 176.600 -0.004 0.000 0.929 98 E CA 0.132 56.528 56.400 -0.007 0.000 1.001 98 E CB 0.944 30.641 29.700 -0.004 0.000 1.016 98 E HN 0.924 nan 8.360 nan 0.000 0.502 99 E N 0.207 120.405 120.200 -0.002 0.000 2.413 99 E HA 0.761 5.111 4.350 0.000 0.000 0.277 99 E C -1.273 175.328 176.600 0.002 0.000 0.958 99 E CA -1.154 55.247 56.400 0.003 0.000 0.779 99 E CB 2.405 32.109 29.700 0.006 0.000 1.278 99 E HN -0.007 nan 8.360 nan 0.000 0.456 100 A N 0.847 123.672 122.820 0.008 0.000 2.601 100 A HA 0.579 4.899 4.320 0.000 0.000 0.291 100 A C -1.556 176.039 177.584 0.018 0.000 1.075 100 A CA -0.699 51.342 52.037 0.008 0.000 0.671 100 A CB 1.648 20.648 19.000 -0.000 0.000 1.277 100 A HN 0.346 nan 8.150 nan 0.000 0.417 101 V N 1.032 120.956 119.914 0.017 0.000 2.513 101 V HA 0.506 4.626 4.120 0.000 0.000 0.299 101 V C -0.269 175.842 176.094 0.029 0.000 1.035 101 V CA -0.595 61.721 62.300 0.027 0.000 0.889 101 V CB 1.475 33.310 31.823 0.021 0.000 0.988 101 V HN 0.903 nan 8.190 nan 0.000 0.440 102 L N 4.098 125.350 121.223 0.049 0.000 2.418 102 L HA 0.401 4.741 4.340 0.000 0.000 0.274 102 L C -0.132 176.761 176.870 0.038 0.000 1.135 102 L CA 0.627 55.499 54.840 0.053 0.000 0.870 102 L CB 0.399 42.522 42.059 0.107 0.000 1.154 102 L HN 0.748 nan 8.230 nan 0.000 0.462 103 D N 5.412 125.818 120.400 0.010 0.000 2.414 103 D HA 0.166 4.806 4.640 0.000 0.000 0.232 103 D C 0.567 176.851 176.300 -0.027 0.000 1.070 103 D CA -0.368 53.626 54.000 -0.009 0.000 0.839 103 D CB 0.854 41.641 40.800 -0.022 0.000 1.079 103 D HN 0.645 nan 8.370 nan 0.000 0.521 104 I N 1.276 121.824 120.570 -0.036 0.000 3.891 104 I HA 0.417 4.587 4.170 0.000 0.000 0.331 104 I C 1.107 177.182 176.117 -0.069 0.000 1.406 104 I CA -0.290 60.967 61.300 -0.072 0.000 1.139 104 I CB -0.030 37.897 38.000 -0.122 0.000 1.056 104 I HN 0.433 nan 8.210 nan 0.000 0.399 105 G N 2.916 111.682 108.800 -0.056 0.000 2.634 105 G HA2 -0.347 3.613 3.960 0.000 0.000 0.309 105 G HA3 -0.347 3.613 3.960 0.000 0.000 0.309 105 G C 0.402 175.272 174.900 -0.050 0.000 1.265 105 G CA 0.696 45.761 45.100 -0.057 0.000 0.998 105 G HN 0.416 nan 8.290 nan 0.000 0.551 106 L N 1.525 122.720 121.223 -0.047 0.000 2.629 106 L HA 0.225 4.565 4.340 0.000 0.000 0.230 106 L C 1.196 178.040 176.870 -0.042 0.000 1.151 106 L CA -0.152 54.667 54.840 -0.036 0.000 0.924 106 L CB -0.667 41.376 42.059 -0.026 0.000 1.137 106 L HN 0.338 nan 8.230 nan 0.000 0.457 107 N N -0.805 117.858 118.700 -0.061 0.000 2.381 107 N HA 0.167 4.907 4.740 0.000 0.000 0.254 107 N C -0.167 175.294 175.510 -0.082 0.000 1.264 107 N CA -0.037 52.965 53.050 -0.080 0.000 0.942 107 N CB 0.679 39.097 38.487 -0.115 0.000 1.190 107 N HN -0.062 nan 8.380 nan 0.000 0.495 108 S N 0.641 116.287 115.700 -0.091 0.000 2.489 108 S HA 0.308 4.779 4.470 0.000 0.000 0.291 108 S C -2.218 172.312 174.600 -0.116 0.000 1.151 108 S CA -1.037 57.121 58.200 -0.070 0.000 1.082 108 S CB 1.536 64.712 63.200 -0.040 0.000 1.019 108 S HN 0.407 nan 8.310 nan 0.000 0.492 109 P HA 0.090 nan 4.420 nan 0.000 0.286 109 P C -0.474 176.939 177.300 0.189 0.000 1.577 109 P CA 0.061 63.191 63.100 0.050 0.000 0.805 109 P CB -0.831 30.986 31.700 0.195 0.000 1.706 110 T N 2.457 117.039 114.554 0.046 0.000 2.853 110 T HA 0.134 4.484 4.350 0.000 0.000 0.298 110 T C -2.202 172.649 174.700 0.251 0.000 0.978 110 T CA -0.932 61.232 62.100 0.107 0.000 1.152 110 T CB -0.153 68.728 68.868 0.021 0.000 0.914 110 T HN 0.036 nan 8.240 nan 0.000 0.539 111 P HA 0.170 nan 4.420 nan 0.000 0.266 111 P C 1.036 178.448 177.300 0.186 0.000 1.195 111 P CA 0.685 63.921 63.100 0.226 0.000 0.768 111 P CB 0.276 32.034 31.700 0.096 0.000 0.838 112 G N 1.479 110.410 108.800 0.218 0.000 2.155 112 G HA2 -0.266 3.694 3.960 0.000 0.000 0.257 112 G HA3 -0.266 3.694 3.960 0.000 0.000 0.257 112 G C 0.550 175.510 174.900 0.099 0.000 0.983 112 G CA 0.239 45.414 45.100 0.125 0.000 0.676 112 G HN 0.567 nan 8.290 nan 0.000 0.528 113 S N -0.763 115.018 115.700 0.135 0.000 2.606 113 S HA 0.339 4.809 4.470 0.000 0.000 0.257 113 S C 1.636 176.228 174.600 -0.014 0.000 1.327 113 S CA 0.349 58.541 58.200 -0.013 0.000 0.984 113 S CB 0.941 64.041 63.200 -0.166 0.000 0.941 113 S HN 0.419 nan 8.310 nan 0.000 0.576 114 K N 0.624 120.989 120.400 -0.057 0.000 2.155 114 K HA -0.063 4.257 4.320 0.000 0.000 0.203 114 K C 1.995 178.564 176.600 -0.052 0.000 1.052 114 K CA 1.091 57.360 56.287 -0.031 0.000 0.948 114 K CB -0.425 32.056 32.500 -0.032 0.000 0.728 114 K HN 0.557 nan 8.250 nan 0.000 0.448 115 V N -1.330 118.489 119.914 -0.158 0.000 2.407 115 V HA -0.197 3.923 4.120 0.000 0.000 0.248 115 V C 1.882 177.928 176.094 -0.080 0.000 1.055 115 V CA 1.447 63.637 62.300 -0.184 0.000 1.049 115 V CB -0.971 30.657 31.823 -0.325 0.000 0.662 115 V HN 0.152 nan 8.190 nan 0.000 0.455 116 F N 1.039 120.993 119.950 0.008 0.000 2.325 116 F HA 0.187 4.714 4.527 0.000 0.000 0.299 116 F C 2.718 178.540 175.800 0.036 0.000 1.090 116 F CA 0.694 58.705 58.000 0.019 0.000 1.392 116 F CB -0.270 38.745 39.000 0.025 0.000 1.053 116 F HN 0.247 nan 8.300 nan 0.000 0.521 117 A N 0.750 123.699 122.820 0.215 0.000 1.898 117 A HA -0.129 4.192 4.320 0.000 0.000 0.216 117 A C 2.100 179.765 177.584 0.134 0.000 1.181 117 A CA 1.215 53.379 52.037 0.212 0.000 0.620 117 A CB -0.908 18.194 19.000 0.170 0.000 0.819 117 A HN 0.367 nan 8.150 nan 0.000 0.442 118 I N -0.504 120.099 120.570 0.054 0.000 2.208 118 I HA -0.325 3.845 4.170 0.000 0.000 0.245 118 I C 2.826 178.919 176.117 -0.039 0.000 1.097 118 I CA 1.906 63.189 61.300 -0.027 0.000 1.363 118 I CB -0.342 37.635 38.000 -0.039 0.000 1.051 118 I HN 0.552 nan 8.210 nan 0.000 0.413 119 Q N 0.968 120.792 119.800 0.039 0.000 2.084 119 Q HA -0.274 4.066 4.340 0.000 0.000 0.202 119 Q C 2.135 178.119 176.000 -0.026 0.000 0.978 119 Q CA 1.739 57.564 55.803 0.037 0.000 0.844 119 Q CB -0.035 28.793 28.738 0.150 0.000 0.898 119 Q HN 0.483 nan 8.270 nan 0.000 0.426 120 E N -0.833 119.380 120.200 0.021 0.000 2.051 120 E HA -0.167 4.183 4.350 0.000 0.000 0.192 120 E C 1.858 178.389 176.600 -0.116 0.000 0.991 120 E CA 1.048 57.461 56.400 0.022 0.000 0.799 120 E CB -0.277 29.570 29.700 0.246 0.000 0.748 120 E HN 0.557 nan 8.360 nan 0.000 0.449 121 G N 0.842 109.408 108.800 -0.389 0.000 2.459 121 G HA2 -0.310 3.650 3.960 0.000 0.000 0.217 121 G HA3 -0.310 3.650 3.960 0.000 0.000 0.217 121 G C 1.657 176.324 174.900 -0.388 0.000 1.183 121 G CA 1.159 45.755 45.100 -0.839 0.000 0.776 121 G HN 0.414 nan 8.290 nan 0.000 0.552 122 A N 0.625 123.299 122.820 -0.242 0.000 1.940 122 A HA 0.005 4.325 4.320 0.000 0.000 0.219 122 A C 2.422 179.933 177.584 -0.122 0.000 1.176 122 A CA 1.432 53.377 52.037 -0.153 0.000 0.631 122 A CB -0.358 18.580 19.000 -0.103 0.000 0.814 122 A HN 0.414 nan 8.150 nan 0.000 0.446 123 I N -0.292 120.202 120.570 -0.126 0.000 2.252 123 I HA -0.206 3.964 4.170 0.000 0.000 0.245 123 I C 1.645 177.706 176.117 -0.094 0.000 1.102 123 I CA 1.376 62.607 61.300 -0.115 0.000 1.385 123 I CB -0.401 37.481 38.000 -0.197 0.000 1.064 123 I HN 0.239 nan 8.210 nan 0.000 0.414 124 D N 1.086 121.430 120.400 -0.094 0.000 2.219 124 D HA -0.077 4.563 4.640 0.000 0.000 0.205 124 D C 2.190 178.458 176.300 -0.054 0.000 0.970 124 D CA 1.196 55.166 54.000 -0.050 0.000 0.851 124 D CB 0.034 40.849 40.800 0.025 0.000 0.943 124 D HN 0.327 nan 8.370 nan 0.000 0.488 125 A N -0.076 122.692 122.820 -0.086 0.000 2.121 125 A HA 0.216 4.536 4.320 0.000 0.000 0.218 125 A C 1.885 179.437 177.584 -0.053 0.000 1.154 125 A CA 1.781 53.773 52.037 -0.076 0.000 0.679 125 A CB -0.054 18.885 19.000 -0.100 0.000 0.795 125 A HN 0.322 nan 8.150 nan 0.000 0.458 126 G N -2.856 105.915 108.800 -0.050 0.000 2.318 126 G HA2 -0.071 3.889 3.960 0.000 0.000 0.172 126 G HA3 -0.071 3.889 3.960 0.000 0.000 0.172 126 G C -0.172 174.711 174.900 -0.029 0.000 1.002 126 G CA -0.090 44.990 45.100 -0.034 0.000 0.697 126 G HN 0.289 nan 8.290 nan 0.000 0.483 127 L N 2.683 123.884 121.223 -0.037 0.000 2.410 127 L HA 0.385 4.725 4.340 0.000 0.000 0.273 127 L C 0.095 176.957 176.870 -0.013 0.000 1.144 127 L CA -0.275 54.549 54.840 -0.026 0.000 0.863 127 L CB 0.845 42.883 42.059 -0.035 0.000 1.140 127 L HN 0.134 nan 8.230 nan 0.000 0.463 128 D N 5.638 126.040 120.400 0.004 0.000 2.336 128 D HA 0.307 4.947 4.640 0.000 0.000 0.249 128 D C -0.456 175.870 176.300 0.043 0.000 1.213 128 D CA 0.191 54.207 54.000 0.028 0.000 0.870 128 D CB 0.656 41.469 40.800 0.021 0.000 1.076 128 D HN 0.315 nan 8.370 nan 0.000 0.483 129 I N 4.029 124.650 120.570 0.086 0.000 2.534 129 I HA 0.196 4.367 4.170 0.000 0.000 0.288 129 I C -2.412 173.821 176.117 0.193 0.000 1.077 129 I CA -2.261 59.101 61.300 0.103 0.000 1.051 129 I CB 2.551 40.591 38.000 0.068 0.000 1.234 129 I HN -0.016 nan 8.210 nan 0.000 0.425 130 P HA 0.053 nan 4.420 nan 0.000 0.261 130 P C -1.021 176.326 177.300 0.078 0.000 1.203 130 P CA 0.638 63.758 63.100 0.033 0.000 0.767 130 P CB 0.094 31.800 31.700 0.010 0.000 0.785 131 H N 1.628 120.680 119.070 -0.031 0.000 2.947 131 H HA 0.530 5.086 4.556 0.000 0.000 0.290 131 H C -1.415 173.863 175.328 -0.084 0.000 1.430 131 H CA -0.894 55.119 56.048 -0.059 0.000 1.189 131 H CB 1.455 31.185 29.762 -0.053 0.000 1.875 131 H HN 0.185 nan 8.280 nan 0.000 0.568 132 N N 0.630 119.331 118.700 0.002 0.000 2.594 132 N HA 0.057 4.797 4.740 0.000 0.000 0.280 132 N C -0.347 175.159 175.510 -0.007 0.000 1.156 132 N CA -0.253 52.753 53.050 -0.073 0.000 0.831 132 N CB 1.432 39.840 38.487 -0.130 0.000 1.379 132 N HN 0.531 nan 8.380 nan 0.000 0.536 133 D N 1.131 121.583 120.400 0.087 0.000 2.172 133 D HA -0.220 4.420 4.640 0.000 0.000 0.196 133 D C 0.335 176.626 176.300 -0.015 0.000 0.999 133 D CA 1.653 55.687 54.000 0.056 0.000 0.856 133 D CB 0.139 40.976 40.800 0.061 0.000 0.934 133 D HN 0.743 nan 8.370 nan 0.000 0.453 134 D N -0.406 119.972 120.400 -0.037 0.000 2.519 134 D HA 0.025 4.665 4.640 0.000 0.000 0.238 134 D C 0.885 177.144 176.300 -0.069 0.000 1.192 134 D CA -0.114 53.863 54.000 -0.039 0.000 0.835 134 D CB 0.508 41.291 40.800 -0.027 0.000 0.975 134 D HN 0.004 nan 8.370 nan 0.000 0.490 135 V N -0.218 119.615 119.914 -0.135 0.000 3.502 135 V HA 0.248 4.368 4.120 0.000 0.000 0.288 135 V C 0.099 176.076 176.094 -0.195 0.000 1.461 135 V CA -0.162 62.008 62.300 -0.216 0.000 1.029 135 V CB 0.075 31.627 31.823 -0.452 0.000 0.843 135 V HN 0.250 nan 8.190 nan 0.000 0.438 136 L N 1.168 122.323 121.223 -0.114 0.000 2.379 136 L HA 0.718 5.058 4.340 0.000 0.000 0.269 136 L C 0.674 177.577 176.870 0.055 0.000 1.084 136 L CA -0.162 54.684 54.840 0.010 0.000 0.802 136 L CB 0.961 43.036 42.059 0.026 0.000 1.175 136 L HN 0.158 nan 8.230 nan 0.000 0.448 137 A N 1.250 124.123 122.820 0.088 0.000 2.366 137 A HA 0.175 4.495 4.320 0.000 0.000 0.249 137 A C -0.138 177.490 177.584 0.073 0.000 1.084 137 A CA -0.561 51.506 52.037 0.050 0.000 0.794 137 A CB 0.098 19.101 19.000 0.005 0.000 1.034 137 A HN 0.835 nan 8.150 nan 0.000 0.491 138 D N 1.246 121.679 120.400 0.056 0.000 2.425 138 D HA -0.130 4.511 4.640 0.000 0.000 0.247 138 D C 1.173 177.575 176.300 0.170 0.000 1.147 138 D CA -0.459 53.601 54.000 0.101 0.000 0.879 138 D CB 0.358 41.198 40.800 0.067 0.000 1.179 138 D HN 0.815 nan 8.370 nan 0.000 0.456 139 W N 2.478 123.759 121.300 -0.032 0.000 2.219 139 W HA -0.401 4.259 4.660 0.000 0.000 0.341 139 W C 1.628 178.102 176.519 -0.074 0.000 1.395 139 W CA 1.396 58.713 57.345 -0.047 0.000 1.404 139 W CB 0.038 29.489 29.460 -0.014 0.000 1.089 139 W HN 0.467 nan 8.180 nan 0.000 0.481 140 Q N -0.241 119.553 119.800 -0.010 0.000 2.077 140 Q HA -0.262 4.078 4.340 0.000 0.000 0.206 140 Q C 2.126 178.013 176.000 -0.190 0.000 0.989 140 Q CA 2.064 57.775 55.803 -0.152 0.000 0.853 140 Q CB -0.929 27.790 28.738 -0.032 0.000 0.907 140 Q HN 0.504 nan 8.270 nan 0.000 0.418 141 R N -0.025 120.391 120.500 -0.140 0.000 2.115 141 R HA -0.083 4.257 4.340 0.000 0.000 0.230 141 R C 1.994 178.131 176.300 -0.272 0.000 1.111 141 R CA 1.534 57.514 56.100 -0.200 0.000 0.976 141 R CB 0.048 30.177 30.300 -0.285 0.000 0.870 141 R HN 0.221 nan 8.270 nan 0.000 0.445 142 T N 0.421 114.784 114.554 -0.319 0.000 2.746 142 T HA -0.097 4.253 4.350 0.000 0.000 0.267 142 T C 1.716 175.838 174.700 -0.963 0.000 1.039 142 T CA 1.303 63.133 62.100 -0.451 0.000 1.142 142 T CB -0.161 68.509 68.868 -0.329 0.000 0.866 142 T HN 0.351 nan 8.240 nan 0.000 0.444 143 R N 0.459 120.270 120.500 -1.148 0.000 2.152 143 R HA 0.059 4.399 4.340 0.000 0.000 0.232 143 R C 1.832 177.726 176.300 -0.676 0.000 1.117 143 R CA 0.998 56.276 56.100 -1.370 0.000 0.981 143 R CB -0.173 29.685 30.300 -0.737 0.000 0.870 143 R HN 0.543 nan 8.270 nan 0.000 0.451 144 G N -1.408 107.214 108.800 -0.295 0.000 2.143 144 G HA2 -0.225 3.735 3.960 0.000 0.000 0.175 144 G HA3 -0.225 3.735 3.960 0.000 0.000 0.175 144 G C 0.764 175.653 174.900 -0.018 0.000 1.004 144 G CA 0.120 45.201 45.100 -0.031 0.000 0.671 144 G HN 0.393 nan 8.290 nan 0.000 0.512 145 A N 0.962 123.792 122.820 0.018 0.000 1.908 145 A HA -0.049 4.271 4.320 0.000 0.000 0.218 145 A C 2.140 179.752 177.584 0.047 0.000 1.181 145 A CA 2.410 54.453 52.037 0.009 0.000 0.627 145 A CB -0.847 18.149 19.000 -0.008 0.000 0.818 145 A HN 1.348 nan 8.150 nan 0.000 0.445 146 H N -0.656 118.386 119.070 -0.047 0.000 2.426 146 H HA -0.102 4.454 4.556 0.000 0.000 0.298 146 H C 1.906 177.251 175.328 0.028 0.000 1.107 146 H CA 1.628 57.664 56.048 -0.020 0.000 1.298 146 H CB -0.897 28.841 29.762 -0.040 0.000 1.377 146 H HN 0.514 nan 8.280 nan 0.000 0.519 147 I N 0.612 120.855 120.570 -0.545 0.000 2.584 147 I HA -0.035 4.135 4.170 0.000 0.000 0.255 147 I C 2.591 178.645 176.117 -0.104 0.000 1.145 147 I CA 0.880 62.004 61.300 -0.294 0.000 1.462 147 I CB -0.331 37.469 38.000 -0.334 0.000 1.102 147 I HN 0.300 nan 8.210 nan 0.000 0.433 148 A N 0.594 123.343 122.820 -0.117 0.000 1.858 148 A HA -0.241 4.079 4.320 0.000 0.000 0.216 148 A C 2.136 179.685 177.584 -0.059 0.000 1.190 148 A CA 1.803 53.778 52.037 -0.104 0.000 0.617 148 A CB -0.738 18.214 19.000 -0.080 0.000 0.827 148 A HN 0.498 nan 8.150 nan 0.000 0.443 149 E N -1.603 118.590 120.200 -0.012 0.000 2.118 149 E HA -0.231 4.119 4.350 0.000 0.000 0.195 149 E C 1.859 178.503 176.600 0.073 0.000 0.992 149 E CA 1.439 57.852 56.400 0.021 0.000 0.804 149 E CB -0.309 29.415 29.700 0.040 0.000 0.741 149 E HN 0.748 nan 8.360 nan 0.000 0.458 150 Y N 1.969 122.226 120.300 -0.072 0.000 2.274 150 Y HA -0.199 4.352 4.550 0.000 0.000 0.290 150 Y C 1.825 177.683 175.900 -0.070 0.000 1.145 150 Y CA 1.349 59.413 58.100 -0.060 0.000 1.203 150 Y CB -0.124 38.297 38.460 -0.066 0.000 0.984 150 Y HN -0.021 nan 8.280 nan 0.000 0.533 151 D N -0.445 119.866 120.400 -0.148 0.000 2.317 151 D HA -0.125 4.515 4.640 0.000 0.000 0.211 151 D C 1.444 177.640 176.300 -0.173 0.000 0.966 151 D CA 0.545 54.391 54.000 -0.257 0.000 0.876 151 D CB 0.215 40.858 40.800 -0.260 0.000 0.927 151 D HN 0.366 nan 8.370 nan 0.000 0.519 152 E N 0.547 120.686 120.200 -0.101 0.000 2.153 152 E HA -0.100 4.250 4.350 0.000 0.000 0.194 152 E C 1.045 177.604 176.600 -0.068 0.000 0.988 152 E CA 0.809 57.166 56.400 -0.071 0.000 0.811 152 E CB -0.045 29.634 29.700 -0.035 0.000 0.746 152 E HN 0.386 nan 8.360 nan 0.000 0.466 153 Q N 0.312 120.071 119.800 -0.069 0.000 2.292 153 Q HA 0.057 4.398 4.340 0.000 0.000 0.247 153 Q C 0.674 176.601 176.000 -0.122 0.000 0.911 153 Q CA -0.481 55.286 55.803 -0.060 0.000 0.948 153 Q CB 0.081 28.820 28.738 0.000 0.000 1.093 153 Q HN 0.176 nan 8.270 nan 0.000 0.428 154 L N 1.328 122.473 121.223 -0.131 0.000 1.953 154 L HA -0.283 4.057 4.340 0.000 0.000 0.246 154 L C 1.476 178.283 176.870 -0.106 0.000 1.050 154 L CA 2.692 57.447 54.840 -0.141 0.000 1.041 154 L CB -0.235 41.753 42.059 -0.118 0.000 0.983 154 L HN 0.646 nan 8.230 nan 0.000 0.478 155 E N -2.270 117.882 120.200 -0.080 0.000 4.280 155 E HA -0.227 4.123 4.350 0.000 0.000 0.363 155 E C -0.419 176.146 176.600 -0.057 0.000 0.588 155 E CA 1.114 57.479 56.400 -0.058 0.000 1.520 155 E CB -0.973 28.697 29.700 -0.049 0.000 1.861 155 E HN 0.716 nan 8.360 nan 0.000 0.402 156 E N 0.303 120.458 120.200 -0.075 0.000 2.343 156 E HA 0.319 4.669 4.350 0.000 0.000 0.286 156 E C -2.820 173.730 176.600 -0.083 0.000 0.915 156 E CA -1.769 54.592 56.400 -0.064 0.000 0.784 156 E CB 1.977 31.647 29.700 -0.049 0.000 1.251 156 E HN -0.057 nan 8.360 nan 0.000 0.407 157 P HA -0.102 nan 4.420 nan 0.000 0.261 157 P C 0.335 177.609 177.300 -0.043 0.000 1.173 157 P CA -0.016 63.043 63.100 -0.069 0.000 0.760 157 P CB 0.499 32.181 31.700 -0.031 0.000 0.783 158 L N 4.404 125.574 121.223 -0.088 0.000 2.201 158 L HA -0.007 4.333 4.340 0.000 0.000 0.212 158 L C 0.154 177.213 176.870 0.316 0.000 1.105 158 L CA 1.611 56.447 54.840 -0.008 0.000 0.775 158 L CB -0.621 41.351 42.059 -0.145 0.000 0.913 158 L HN 0.243 nan 8.230 nan 0.000 0.440 159 Y N -0.889 119.399 120.300 -0.020 0.000 2.331 159 Y HA 0.286 4.836 4.550 0.000 0.000 0.338 159 Y C 1.557 177.465 175.900 0.014 0.000 0.992 159 Y CA -0.974 57.142 58.100 0.026 0.000 1.121 159 Y CB 1.397 39.905 38.460 0.080 0.000 1.184 159 Y HN -0.099 nan 8.280 nan 0.000 0.469 160 S N 1.866 117.643 115.700 0.128 0.000 2.453 160 S HA 0.093 4.563 4.470 0.000 0.000 0.231 160 S C 0.774 175.411 174.600 0.062 0.000 1.005 160 S CA 0.700 58.940 58.200 0.066 0.000 0.949 160 S CB -0.244 62.973 63.200 0.028 0.000 0.774 160 S HN 0.870 nan 8.310 nan 0.000 0.510 161 G N 0.380 109.229 108.800 0.081 0.000 2.420 161 G HA2 0.433 4.393 3.960 0.000 0.000 0.331 161 G HA3 0.433 4.393 3.960 0.000 0.000 0.331 161 G C -1.537 173.443 174.900 0.133 0.000 1.168 161 G CA -0.545 44.602 45.100 0.078 0.000 0.936 161 G HN 0.192 nan 8.290 nan 0.000 0.479 162 D N 0.511 120.970 120.400 0.099 0.000 2.339 162 D HA 0.206 4.846 4.640 0.000 0.000 0.256 162 D C -0.610 175.790 176.300 0.167 0.000 1.214 162 D CA -0.099 53.957 54.000 0.094 0.000 0.877 162 D CB 0.600 41.424 40.800 0.039 0.000 1.111 162 D HN 0.154 nan 8.370 nan 0.000 0.478 163 F N 3.960 123.946 119.950 0.059 0.000 2.481 163 F HA 0.184 4.711 4.527 0.000 0.000 0.386 163 F C -1.572 174.258 175.800 0.050 0.000 1.454 163 F CA -0.420 57.613 58.000 0.057 0.000 1.092 163 F CB -0.391 38.664 39.000 0.091 0.000 1.346 163 F HN 0.326 nan 8.300 nan 0.000 0.511 164 D N -0.049 120.128 120.400 -0.372 0.000 10.631 164 D HA 0.008 4.648 4.640 0.000 0.000 0.324 164 D C -0.141 175.970 176.300 -0.315 0.000 3.157 164 D CA 0.429 54.174 54.000 -0.424 0.000 2.757 164 D CB -0.907 39.485 40.800 -0.680 0.000 1.248 164 D HN 0.432 nan 8.370 nan 0.000 0.953 165 A N 0.872 123.542 122.820 -0.250 0.000 1.973 165 A HA 0.630 4.950 4.320 0.000 0.000 0.210 165 A C 1.989 179.418 177.584 -0.259 0.000 1.200 165 A CA 1.362 53.276 52.037 -0.205 0.000 0.707 165 A CB -0.194 18.722 19.000 -0.140 0.000 0.862 165 A HN 1.538 nan 8.150 nan 0.000 0.461 166 A N 0.171 122.836 122.820 -0.258 0.000 2.460 166 A HA 0.426 4.746 4.320 0.000 0.000 0.258 166 A C -0.207 177.206 177.584 -0.286 0.000 1.300 166 A CA 0.123 52.016 52.037 -0.239 0.000 0.913 166 A CB -0.390 18.509 19.000 -0.168 0.000 1.031 166 A HN 0.437 nan 8.150 nan 0.000 0.512 167 D N -1.341 118.807 120.400 -0.420 0.000 7.360 167 D HA -0.196 4.444 4.640 0.000 0.000 0.335 167 D C -0.461 175.679 176.300 -0.267 0.000 2.731 167 D CA 1.236 54.961 54.000 -0.458 0.000 1.590 167 D CB -0.331 40.198 40.800 -0.453 0.000 1.192 167 D HN 0.312 nan 8.370 nan 0.000 1.286 168 L N 0.314 121.469 121.223 -0.114 0.000 2.491 168 L HA 0.261 4.601 4.340 0.000 0.000 0.267 168 L C -2.001 174.971 176.870 0.171 0.000 0.971 168 L CA -1.440 53.418 54.840 0.030 0.000 0.857 168 L CB 2.676 44.762 42.059 0.045 0.000 1.226 168 L HN 0.134 nan 8.230 nan 0.000 0.408 169 P HA 0.097 nan 4.420 nan 0.000 0.251 169 P C 0.667 178.107 177.300 0.233 0.000 1.223 169 P CA 0.275 63.457 63.100 0.136 0.000 0.796 169 P CB 0.649 32.355 31.700 0.011 0.000 1.068 170 E N -1.535 118.778 120.200 0.188 0.000 2.112 170 E HA -0.141 4.209 4.350 0.000 0.000 0.190 170 E C 1.833 178.594 176.600 0.269 0.000 0.979 170 E CA 0.862 57.369 56.400 0.177 0.000 0.814 170 E CB -0.884 28.874 29.700 0.096 0.000 0.762 170 E HN 0.447 nan 8.360 nan 0.000 0.460 171 H N -1.224 117.962 119.070 0.194 0.000 2.421 171 H HA -0.152 4.404 4.556 0.000 0.000 0.298 171 H C 1.774 177.340 175.328 0.397 0.000 1.087 171 H CA 0.905 57.091 56.048 0.230 0.000 1.330 171 H CB 0.019 29.891 29.762 0.183 0.000 1.388 171 H HN 0.214 nan 8.280 nan 0.000 0.526 172 F N 1.827 122.016 119.950 0.398 0.000 2.075 172 F HA -0.220 4.307 4.527 0.000 0.000 0.297 172 F C 1.976 177.895 175.800 0.199 0.000 1.113 172 F CA 1.812 60.003 58.000 0.320 0.000 1.218 172 F CB -0.451 38.629 39.000 0.134 0.000 0.984 172 F HN 0.181 nan 8.300 nan 0.000 0.472 173 D N 0.466 120.883 120.400 0.029 0.000 2.104 173 D HA -0.203 4.437 4.640 0.000 0.000 0.194 173 D C 2.067 178.360 176.300 -0.013 0.000 0.994 173 D CA 1.834 55.788 54.000 -0.077 0.000 0.830 173 D CB -0.526 40.322 40.800 0.079 0.000 0.959 173 D HN 0.528 nan 8.370 nan 0.000 0.452 174 E N 0.371 120.639 120.200 0.112 0.000 2.097 174 E HA -0.195 4.155 4.350 0.000 0.000 0.196 174 E C 2.170 178.850 176.600 0.132 0.000 1.000 174 E CA 0.553 57.035 56.400 0.137 0.000 0.804 174 E CB -0.114 29.706 29.700 0.200 0.000 0.740 174 E HN 0.110 nan 8.360 nan 0.000 0.454 175 L N 1.333 122.659 121.223 0.173 0.000 2.005 175 L HA -0.147 4.193 4.340 0.000 0.000 0.207 175 L C 2.518 179.374 176.870 -0.023 0.000 1.072 175 L CA 1.778 56.697 54.840 0.132 0.000 0.744 175 L CB -0.454 41.729 42.059 0.207 0.000 0.895 175 L HN -0.054 nan 8.230 nan 0.000 0.433 176 R N -0.446 119.950 120.500 -0.173 0.000 2.096 176 R HA -0.276 4.065 4.340 0.000 0.000 0.240 176 R C 2.224 178.495 176.300 -0.048 0.000 1.139 176 R CA 1.928 57.937 56.100 -0.152 0.000 0.952 176 R CB -0.410 29.715 30.300 -0.293 0.000 0.854 176 R HN 0.486 nan 8.270 nan 0.000 0.436 177 E N 0.064 120.247 120.200 -0.029 0.000 2.070 177 E HA -0.176 4.174 4.350 0.000 0.000 0.197 177 E C 1.635 178.248 176.600 0.023 0.000 1.004 177 E CA 2.617 59.025 56.400 0.013 0.000 0.805 177 E CB -0.431 29.288 29.700 0.032 0.000 0.744 177 E HN 0.420 nan 8.360 nan 0.000 0.451 178 T N 1.062 115.638 114.554 0.037 0.000 2.643 178 T HA -0.135 4.215 4.350 0.000 0.000 0.264 178 T C 1.895 176.607 174.700 0.019 0.000 1.045 178 T CA 1.690 63.822 62.100 0.054 0.000 1.155 178 T CB -0.473 68.457 68.868 0.104 0.000 0.863 178 T HN 0.156 nan 8.240 nan 0.000 0.420 179 L N 0.262 121.466 121.223 -0.031 0.000 2.189 179 L HA -0.098 4.242 4.340 0.000 0.000 0.214 179 L C 2.314 179.151 176.870 -0.055 0.000 1.097 179 L CA 0.614 55.396 54.840 -0.098 0.000 0.764 179 L CB -0.550 41.413 42.059 -0.159 0.000 0.900 179 L HN 0.184 nan 8.230 nan 0.000 0.436 180 L N -0.713 120.497 121.223 -0.022 0.000 2.341 180 L HA 0.038 4.378 4.340 0.000 0.000 0.214 180 L C 1.129 177.998 176.870 -0.001 0.000 1.115 180 L CA 0.917 55.751 54.840 -0.010 0.000 0.820 180 L CB -0.597 41.466 42.059 0.005 0.000 0.944 180 L HN 0.168 nan 8.230 nan 0.000 0.452 181 D N -1.032 119.373 120.400 0.009 0.000 2.419 181 D HA -0.013 4.628 4.640 0.000 0.000 0.236 181 D C 1.270 177.578 176.300 0.014 0.000 1.165 181 D CA 0.852 54.862 54.000 0.018 0.000 0.882 181 D CB 1.466 42.284 40.800 0.031 0.000 1.201 181 D HN 0.168 nan 8.370 nan 0.000 0.443 182 G N 1.489 110.299 108.800 0.016 0.000 2.712 182 G HA2 -0.125 3.835 3.960 0.000 0.000 0.212 182 G HA3 -0.125 3.835 3.960 0.000 0.000 0.212 182 G C 0.959 175.872 174.900 0.022 0.000 1.142 182 G CA -0.001 45.107 45.100 0.014 0.000 0.789 182 G HN 0.431 nan 8.290 nan 0.000 0.535 183 D N 0.054 120.472 120.400 0.031 0.000 2.289 183 D HA 0.026 4.667 4.640 0.000 0.000 0.207 183 D C 1.388 177.723 176.300 0.059 0.000 0.966 183 D CA -0.371 53.653 54.000 0.040 0.000 0.868 183 D CB 0.295 41.120 40.800 0.041 0.000 0.943 183 D HN 0.316 nan 8.370 nan 0.000 0.514 184 I N 2.068 122.680 120.570 0.070 0.000 2.996 184 I HA -0.186 3.984 4.170 0.000 0.000 0.310 184 I C 0.227 176.427 176.117 0.138 0.000 1.225 184 I CA 0.387 61.760 61.300 0.121 0.000 1.442 184 I CB 0.465 38.507 38.000 0.070 0.000 1.334 184 I HN -0.095 nan 8.210 nan 0.000 0.550 185 E N 7.452 127.779 120.200 0.211 0.000 2.360 185 E HA 0.434 4.784 4.350 0.000 0.000 0.269 185 E C -0.726 176.014 176.600 0.234 0.000 1.022 185 E CA -0.130 56.372 56.400 0.170 0.000 0.887 185 E CB 1.119 30.881 29.700 0.103 0.000 0.990 185 E HN 0.485 nan 8.360 nan 0.000 0.426 186 L N 0.000 121.304 121.223 0.135 0.000 2.949 186 L HA 0.000 4.340 4.340 0.000 0.000 0.249 186 L CA 0.000 54.917 54.840 0.128 0.000 0.813 186 L CB 0.000 42.092 42.059 0.055 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502