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 3cxc_1_M 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 0.000 177.362 177.584 -0.370 0.000 1.274 1 A CA 0.000 51.737 52.037 -0.499 0.000 0.836 1 A CB 0.000 18.563 19.000 -0.729 0.000 0.831 2 T N 0.306 114.587 114.554 -0.456 0.000 2.668 2 T HA 0.396 4.746 4.350 0.000 0.000 0.258 2 T C 1.152 175.838 174.700 -0.024 0.000 1.051 2 T CA 1.680 63.701 62.100 -0.133 0.000 1.155 2 T CB -0.371 68.514 68.868 0.029 0.000 0.864 2 T HN 1.126 nan 8.240 nan 0.000 0.413 3 G N 0.018 108.854 108.800 0.060 0.000 3.086 3 G HA2 0.503 4.463 3.960 0.000 0.000 0.282 3 G HA3 0.503 4.463 3.960 0.000 0.000 0.282 3 G C -2.250 172.699 174.900 0.081 0.000 1.343 3 G CA -0.834 44.301 45.100 0.059 0.000 0.895 3 G HN -0.016 nan 8.290 nan 0.000 0.557 4 P HA 0.099 nan 4.420 nan 0.000 0.225 4 P C 1.503 178.841 177.300 0.063 0.000 1.156 4 P CA 0.484 63.615 63.100 0.052 0.000 0.787 4 P CB 0.362 32.080 31.700 0.031 0.000 0.802 5 R N -1.728 118.814 120.500 0.070 0.000 2.276 5 R HA 0.042 4.382 4.340 0.000 0.000 0.196 5 R C 0.419 176.751 176.300 0.055 0.000 0.961 5 R CA -0.254 55.874 56.100 0.048 0.000 1.024 5 R CB -0.311 30.008 30.300 0.031 0.000 0.940 5 R HN 0.126 nan 8.270 nan 0.000 0.480 6 Y N 1.515 121.812 120.300 -0.005 0.000 2.578 6 Y HA -0.059 4.491 4.550 0.000 0.000 0.339 6 Y C -0.200 175.696 175.900 -0.007 0.000 1.231 6 Y CA 0.472 58.569 58.100 -0.005 0.000 1.461 6 Y CB 0.560 39.018 38.460 -0.004 0.000 1.323 6 Y HN -0.218 nan 8.280 nan 0.000 0.590 7 K N 4.255 124.362 120.400 -0.488 0.000 2.425 7 K HA 0.445 4.765 4.320 0.000 0.000 0.259 7 K C -2.066 174.480 176.600 -0.089 0.000 0.978 7 K CA -0.517 55.639 56.287 -0.219 0.000 0.883 7 K CB 0.815 33.169 32.500 -0.243 0.000 1.110 7 K HN 0.423 nan 8.250 nan 0.000 0.436 8 V N 7.419 127.399 119.914 0.109 0.000 2.385 8 V HA 0.333 4.453 4.120 0.000 0.000 0.269 8 V C -1.876 174.245 176.094 0.045 0.000 1.043 8 V CA -1.752 60.637 62.300 0.149 0.000 0.906 8 V CB 0.799 32.705 31.823 0.139 0.000 0.995 8 V HN 0.820 nan 8.190 nan 0.000 0.467 9 P HA 0.087 nan 4.420 nan 0.000 0.269 9 P C 0.150 177.439 177.300 -0.018 0.000 1.211 9 P CA -0.058 63.040 63.100 -0.004 0.000 0.781 9 P CB 0.371 32.084 31.700 0.022 0.000 0.877 10 M N 1.601 121.156 119.600 -0.075 0.000 2.249 10 M HA -0.000 4.480 4.480 0.000 0.000 0.340 10 M C 2.019 178.322 176.300 0.005 0.000 1.166 10 M CA 0.438 55.685 55.300 -0.090 0.000 1.115 10 M CB 0.212 32.646 32.600 -0.277 0.000 1.606 10 M HN 0.415 nan 8.290 nan 0.000 0.448 11 R N 2.010 122.525 120.500 0.024 0.000 2.143 11 R HA -0.208 4.132 4.340 0.000 0.000 0.239 11 R C 1.704 178.057 176.300 0.088 0.000 1.126 11 R CA 2.191 58.322 56.100 0.051 0.000 0.927 11 R CB -0.125 30.202 30.300 0.046 0.000 0.860 11 R HN 0.615 nan 8.270 nan 0.000 0.433 12 R N -0.215 120.373 120.500 0.146 0.000 2.355 12 R HA -0.157 4.183 4.340 0.000 0.000 0.219 12 R C 2.096 178.509 176.300 0.189 0.000 1.107 12 R CA 1.062 57.264 56.100 0.170 0.000 1.021 12 R CB -0.147 30.273 30.300 0.200 0.000 0.852 12 R HN 0.155 nan 8.270 nan 0.000 0.475 13 R N 0.855 121.469 120.500 0.190 0.000 2.146 13 R HA 0.064 4.404 4.340 0.000 0.000 0.206 13 R C 1.875 178.229 176.300 0.089 0.000 1.049 13 R CA 0.815 57.009 56.100 0.155 0.000 1.029 13 R CB 0.088 30.466 30.300 0.131 0.000 0.949 13 R HN 0.021 nan 8.270 nan 0.000 0.471 14 R N 0.749 121.293 120.500 0.072 0.000 2.070 14 R HA -0.087 4.253 4.340 0.000 0.000 0.233 14 R C 1.683 178.013 176.300 0.050 0.000 1.137 14 R CA 1.916 58.049 56.100 0.056 0.000 0.945 14 R CB -0.408 29.922 30.300 0.049 0.000 0.845 14 R HN 0.372 nan 8.270 nan 0.000 0.430 15 E N 0.842 121.072 120.200 0.050 0.000 2.510 15 E HA -0.002 4.349 4.350 0.000 0.000 0.202 15 E C 0.267 176.888 176.600 0.035 0.000 1.072 15 E CA 0.367 56.790 56.400 0.039 0.000 0.883 15 E CB -0.030 29.692 29.700 0.037 0.000 0.818 15 E HN 0.386 nan 8.360 nan 0.000 0.548 16 A N 1.429 124.276 122.820 0.044 0.000 2.466 16 A HA -0.299 4.021 4.320 0.000 0.000 0.295 16 A C 1.012 178.608 177.584 0.021 0.000 1.465 16 A CA 1.271 53.330 52.037 0.037 0.000 0.744 16 A CB -1.433 17.585 19.000 0.029 0.000 1.098 16 A HN 0.433 nan 8.150 nan 0.000 0.402 17 R N -1.268 119.242 120.500 0.017 0.000 2.350 17 R HA 0.124 4.464 4.340 0.000 0.000 0.199 17 R C -0.033 176.236 176.300 -0.051 0.000 0.876 17 R CA 0.876 56.969 56.100 -0.011 0.000 1.062 17 R CB 0.577 30.873 30.300 -0.007 0.000 1.263 17 R HN 0.460 nan 8.270 nan 0.000 0.641 18 T N 1.343 115.853 114.554 -0.073 0.000 2.786 18 T HA 0.107 4.457 4.350 0.000 0.000 0.283 18 T C -1.186 173.408 174.700 -0.177 0.000 0.992 18 T CA -0.572 61.398 62.100 -0.216 0.000 0.954 18 T CB 2.037 70.611 68.868 -0.489 0.000 0.934 18 T HN -0.018 nan 8.240 nan 0.000 0.440 19 D N 2.688 123.004 120.400 -0.140 0.000 2.393 19 D HA 0.084 4.724 4.640 0.000 0.000 0.232 19 D C 0.271 176.525 176.300 -0.077 0.000 1.192 19 D CA -0.247 53.736 54.000 -0.029 0.000 0.882 19 D CB 0.445 41.246 40.800 0.003 0.000 1.038 19 D HN 0.538 nan 8.370 nan 0.000 0.499 20 Y N 2.239 122.522 120.300 -0.028 0.000 2.333 20 Y HA -0.173 4.378 4.550 0.000 0.000 0.290 20 Y C 2.364 178.193 175.900 -0.119 0.000 1.144 20 Y CA 0.957 59.005 58.100 -0.088 0.000 1.228 20 Y CB 0.057 38.432 38.460 -0.143 0.000 0.985 20 Y HN 0.610 nan 8.280 nan 0.000 0.542 21 H N -0.508 118.639 119.070 0.128 0.000 2.333 21 H HA -0.172 4.385 4.556 0.000 0.000 0.302 21 H C 2.132 177.483 175.328 0.038 0.000 1.075 21 H CA 1.727 57.819 56.048 0.074 0.000 1.348 21 H CB -0.314 29.480 29.762 0.053 0.000 1.393 21 H HN 0.414 nan 8.280 nan 0.000 0.509 22 Q N 1.059 120.942 119.800 0.138 0.000 2.170 22 Q HA -0.152 4.188 4.340 0.000 0.000 0.203 22 Q C 2.416 178.428 176.000 0.022 0.000 0.976 22 Q CA 1.076 56.917 55.803 0.063 0.000 0.858 22 Q CB 0.116 28.872 28.738 0.031 0.000 0.907 22 Q HN 0.263 nan 8.270 nan 0.000 0.433 23 R N -0.097 120.395 120.500 -0.014 0.000 2.092 23 R HA -0.159 4.181 4.340 0.000 0.000 0.231 23 R C 2.254 178.553 176.300 -0.002 0.000 1.119 23 R CA 1.105 57.176 56.100 -0.048 0.000 0.970 23 R CB -0.220 29.992 30.300 -0.147 0.000 0.864 23 R HN 0.317 nan 8.270 nan 0.000 0.440 24 L N 0.985 122.226 121.223 0.031 0.000 2.005 24 L HA -0.060 4.280 4.340 0.000 0.000 0.207 24 L C 2.093 178.986 176.870 0.037 0.000 1.072 24 L CA 1.781 56.645 54.840 0.040 0.000 0.744 24 L CB -0.511 41.580 42.059 0.053 0.000 0.895 24 L HN 0.035 nan 8.230 nan 0.000 0.433 25 R N -1.113 119.416 120.500 0.048 0.000 2.127 25 R HA -0.166 4.174 4.340 0.000 0.000 0.238 25 R C 2.059 178.373 176.300 0.024 0.000 1.134 25 R CA 1.322 57.445 56.100 0.039 0.000 0.975 25 R CB -0.478 29.848 30.300 0.045 0.000 0.865 25 R HN 0.267 nan 8.270 nan 0.000 0.447 26 L N 0.285 121.517 121.223 0.016 0.000 1.988 26 L HA -0.103 4.238 4.340 0.000 0.000 0.207 26 L C 1.964 178.837 176.870 0.005 0.000 1.071 26 L CA 1.646 56.490 54.840 0.006 0.000 0.744 26 L CB -0.933 41.121 42.059 -0.007 0.000 0.893 26 L HN 0.227 nan 8.230 nan 0.000 0.433 27 L N -0.560 120.666 121.223 0.005 0.000 2.447 27 L HA -0.219 4.121 4.340 0.000 0.000 0.225 27 L C 2.382 179.257 176.870 0.009 0.000 1.148 27 L CA 0.635 55.478 54.840 0.006 0.000 0.808 27 L CB -0.540 41.524 42.059 0.008 0.000 0.928 27 L HN 0.297 nan 8.230 nan 0.000 0.448 28 K N 0.041 120.449 120.400 0.013 0.000 2.209 28 K HA -0.126 4.194 4.320 0.000 0.000 0.204 28 K C 2.317 178.923 176.600 0.009 0.000 1.048 28 K CA 1.601 57.896 56.287 0.013 0.000 0.940 28 K CB -0.192 32.318 32.500 0.017 0.000 0.729 28 K HN 0.456 nan 8.250 nan 0.000 0.451 29 S N -0.181 115.524 115.700 0.008 0.000 2.423 29 S HA -0.045 4.425 4.470 0.000 0.000 0.231 29 S C 1.555 176.158 174.600 0.005 0.000 1.014 29 S CA 1.047 59.251 58.200 0.006 0.000 0.965 29 S CB -0.360 62.844 63.200 0.007 0.000 0.785 29 S HN 0.420 nan 8.310 nan 0.000 0.495 30 G N 0.907 109.710 108.800 0.004 0.000 2.160 30 G HA2 -0.266 3.694 3.960 0.000 0.000 0.251 30 G HA3 -0.266 3.694 3.960 0.000 0.000 0.251 30 G C -0.049 174.852 174.900 0.002 0.000 1.008 30 G CA 0.658 45.760 45.100 0.003 0.000 0.724 30 G HN 0.649 nan 8.290 nan 0.000 0.514 31 K N -0.248 120.153 120.400 0.001 0.000 2.280 31 K HA 0.590 4.910 4.320 0.000 0.000 0.234 31 K C -2.585 174.014 176.600 -0.002 0.000 1.028 31 K CA -2.195 54.093 56.287 0.000 0.000 0.882 31 K CB 1.450 33.951 32.500 0.002 0.000 1.194 31 K HN -0.046 nan 8.250 nan 0.000 0.458 32 P HA 0.195 nan 4.420 nan 0.000 0.274 32 P C -1.053 176.242 177.300 -0.009 0.000 1.231 32 P CA -0.280 62.816 63.100 -0.008 0.000 0.790 32 P CB 0.667 32.361 31.700 -0.009 0.000 0.951 33 R N 1.488 121.980 120.500 -0.014 0.000 2.428 33 R HA 0.415 4.755 4.340 0.000 0.000 0.294 33 R C -0.510 175.776 176.300 -0.022 0.000 1.000 33 R CA -0.929 55.161 56.100 -0.017 0.000 0.960 33 R CB 0.681 30.967 30.300 -0.023 0.000 1.076 33 R HN 0.346 nan 8.270 nan 0.000 0.475 34 L N 4.611 125.820 121.223 -0.022 0.000 2.407 34 L HA 0.208 4.549 4.340 0.000 0.000 0.261 34 L C -0.834 176.012 176.870 -0.040 0.000 1.108 34 L CA -0.341 54.481 54.840 -0.031 0.000 0.995 34 L CB 0.940 42.982 42.059 -0.027 0.000 1.349 34 L HN 0.300 nan 8.230 nan 0.000 0.423 35 V N 4.208 124.096 119.914 -0.043 0.000 2.458 35 V HA 0.276 4.396 4.120 0.000 0.000 0.287 35 V C 0.942 176.999 176.094 -0.062 0.000 1.009 35 V CA 0.363 62.632 62.300 -0.052 0.000 1.091 35 V CB 0.176 31.970 31.823 -0.048 0.000 0.960 35 V HN 0.835 nan 8.190 nan 0.000 0.476 36 A N 7.547 130.323 122.820 -0.072 0.000 2.316 36 A HA 0.756 5.076 4.320 0.000 0.000 0.324 36 A C -0.058 177.473 177.584 -0.089 0.000 1.375 36 A CA -0.750 51.236 52.037 -0.085 0.000 0.882 36 A CB 0.319 19.261 19.000 -0.098 0.000 1.152 36 A HN 0.652 nan 8.150 nan 0.000 0.512 37 R N 1.482 121.931 120.500 -0.086 0.000 2.832 37 R HA 0.673 5.013 4.340 0.000 0.000 0.271 37 R C -0.510 175.742 176.300 -0.081 0.000 0.996 37 R CA -0.431 55.622 56.100 -0.078 0.000 0.977 37 R CB 1.770 32.031 30.300 -0.065 0.000 1.168 37 R HN 0.769 nan 8.270 nan 0.000 0.482 38 K N -0.210 120.154 120.400 -0.061 0.000 2.378 38 K HA 0.620 4.940 4.320 0.000 0.000 0.244 38 K C -0.612 175.976 176.600 -0.019 0.000 1.039 38 K CA -0.743 55.516 56.287 -0.047 0.000 0.863 38 K CB 2.272 34.748 32.500 -0.041 0.000 1.326 38 K HN 0.508 nan 8.250 nan 0.000 0.460 39 S N -0.700 115.001 115.700 0.003 0.000 2.588 39 S HA 0.209 4.679 4.470 0.000 0.000 0.269 39 S C -0.123 174.492 174.600 0.025 0.000 1.157 39 S CA -0.724 57.495 58.200 0.032 0.000 0.824 39 S CB 1.107 64.359 63.200 0.085 0.000 1.126 39 S HN 0.670 nan 8.310 nan 0.000 0.464 40 N N 1.560 120.275 118.700 0.025 0.000 2.149 40 N HA -0.041 4.699 4.740 0.000 0.000 0.188 40 N C 0.919 176.420 175.510 -0.015 0.000 1.019 40 N CA 1.253 54.308 53.050 0.009 0.000 0.857 40 N CB -0.121 38.374 38.487 0.013 0.000 0.997 40 N HN 0.549 nan 8.380 nan 0.000 0.426 41 K N -0.966 119.418 120.400 -0.026 0.000 2.360 41 K HA 0.143 4.463 4.320 0.000 0.000 0.196 41 K C 0.100 176.484 176.600 -0.359 0.000 1.049 41 K CA 0.157 56.341 56.287 -0.171 0.000 1.049 41 K CB 0.725 33.111 32.500 -0.189 0.000 0.881 41 K HN 0.202 nan 8.250 nan 0.000 0.542 42 H N -1.188 117.905 119.070 0.039 0.000 2.943 42 H HA 0.427 4.983 4.556 0.000 0.000 0.323 42 H C -1.196 174.072 175.328 -0.100 0.000 1.296 42 H CA -0.765 55.288 56.048 0.008 0.000 1.155 42 H CB 2.058 31.898 29.762 0.129 0.000 1.882 42 H HN -0.324 nan 8.280 nan 0.000 0.553 43 V N 1.270 121.151 119.914 -0.055 0.000 2.711 43 V HA 0.281 4.401 4.120 0.000 0.000 0.304 43 V C -0.431 175.481 176.094 -0.304 0.000 1.097 43 V CA -0.613 61.600 62.300 -0.145 0.000 0.906 43 V CB 2.750 34.529 31.823 -0.073 0.000 1.015 43 V HN 0.616 nan 8.190 nan 0.000 0.427 44 R N 3.588 123.928 120.500 -0.267 0.000 2.732 44 R HA 0.911 5.251 4.340 0.000 0.000 0.278 44 R C -0.741 175.478 176.300 -0.134 0.000 0.976 44 R CA -0.090 55.862 56.100 -0.247 0.000 0.963 44 R CB 2.000 32.176 30.300 -0.206 0.000 1.150 44 R HN 0.868 nan 8.270 nan 0.000 0.478 45 A N 3.439 126.198 122.820 -0.101 0.000 2.476 45 A HA 0.384 4.704 4.320 0.000 0.000 0.280 45 A C -1.448 176.101 177.584 -0.057 0.000 1.081 45 A CA -0.701 51.288 52.037 -0.079 0.000 0.753 45 A CB 1.448 20.396 19.000 -0.087 0.000 1.248 45 A HN 0.730 nan 8.150 nan 0.000 0.424 46 Q N 1.128 120.899 119.800 -0.049 0.000 2.399 46 Q HA 0.667 5.007 4.340 0.000 0.000 0.276 46 Q C -1.180 174.799 176.000 -0.035 0.000 1.098 46 Q CA -0.757 55.025 55.803 -0.036 0.000 0.827 46 Q CB 2.803 31.523 28.738 -0.029 0.000 1.386 46 Q HN 0.661 nan 8.270 nan 0.000 0.443 47 L N 2.424 123.630 121.223 -0.028 0.000 2.337 47 L HA 0.439 4.779 4.340 0.000 0.000 0.269 47 L C -1.054 175.804 176.870 -0.020 0.000 1.018 47 L CA -0.677 54.148 54.840 -0.025 0.000 0.876 47 L CB 1.278 43.322 42.059 -0.025 0.000 1.236 47 L HN 0.391 nan 8.230 nan 0.000 0.436 48 V N 1.728 121.629 119.914 -0.021 0.000 2.539 48 V HA 0.482 4.602 4.120 0.000 0.000 0.292 48 V C 0.428 176.514 176.094 -0.014 0.000 1.045 48 V CA -0.304 61.986 62.300 -0.018 0.000 0.945 48 V CB 1.759 33.569 31.823 -0.022 0.000 0.993 48 V HN 0.626 nan 8.190 nan 0.000 0.464 49 T N 2.995 117.543 114.554 -0.011 0.000 2.927 49 T HA 0.668 5.018 4.350 0.000 0.000 0.286 49 T C -0.934 173.763 174.700 -0.006 0.000 1.040 49 T CA -0.455 61.640 62.100 -0.008 0.000 1.010 49 T CB 1.445 70.310 68.868 -0.006 0.000 1.177 49 T HN 0.358 nan 8.240 nan 0.000 0.546 50 L N 1.445 122.666 121.223 -0.003 0.000 2.357 50 L HA 0.790 5.130 4.340 0.000 0.000 0.273 50 L C 0.503 177.374 176.870 0.001 0.000 1.080 50 L CA 0.255 55.095 54.840 -0.000 0.000 0.803 50 L CB 1.219 43.280 42.059 0.002 0.000 1.174 50 L HN 0.799 nan 8.230 nan 0.000 0.443 51 G N 2.423 111.225 108.800 0.003 0.000 2.660 51 G HA2 0.529 4.489 3.960 0.000 0.000 0.294 51 G HA3 0.529 4.489 3.960 0.000 0.000 0.294 51 G C -2.376 172.528 174.900 0.006 0.000 1.369 51 G CA -0.809 44.293 45.100 0.003 0.000 0.912 51 G HN 0.471 nan 8.290 nan 0.000 0.479 52 P HA -0.104 nan 4.420 nan 0.000 0.216 52 P C 0.982 178.286 177.300 0.007 0.000 1.154 52 P CA 1.135 64.238 63.100 0.005 0.000 0.865 52 P CB 0.324 32.026 31.700 0.004 0.000 0.789 53 N N -1.283 117.421 118.700 0.007 0.000 2.234 53 N HA 0.287 5.027 4.740 0.000 0.000 0.227 53 N C 0.734 176.250 175.510 0.010 0.000 1.151 53 N CA 0.611 53.666 53.050 0.008 0.000 0.865 53 N CB 1.425 39.915 38.487 0.006 0.000 1.066 53 N HN 0.157 nan 8.380 nan 0.000 0.515 54 G N 0.375 109.181 108.800 0.011 0.000 2.361 54 G HA2 -0.122 3.838 3.960 0.000 0.000 0.331 54 G HA3 -0.122 3.838 3.960 0.000 0.000 0.331 54 G C -1.841 173.062 174.900 0.006 0.000 1.324 54 G CA -0.915 44.192 45.100 0.012 0.000 0.984 54 G HN -0.032 nan 8.290 nan 0.000 0.586 55 D N 0.633 121.034 120.400 0.003 0.000 2.423 55 D HA 0.365 5.005 4.640 0.000 0.000 0.238 55 D C -0.444 175.854 176.300 -0.004 0.000 1.142 55 D CA 0.571 54.569 54.000 -0.003 0.000 0.884 55 D CB 0.946 41.739 40.800 -0.011 0.000 1.199 55 D HN 0.286 nan 8.370 nan 0.000 0.438 56 D N 0.839 121.236 120.400 -0.005 0.000 2.408 56 D HA 0.196 4.836 4.640 0.000 0.000 0.243 56 D C -0.463 175.832 176.300 -0.007 0.000 1.075 56 D CA -0.281 53.717 54.000 -0.004 0.000 0.832 56 D CB 1.537 42.335 40.800 -0.003 0.000 1.162 56 D HN 0.029 nan 8.370 nan 0.000 0.515 57 T N 2.997 117.547 114.554 -0.007 0.000 2.733 57 T HA 0.164 4.514 4.350 0.000 0.000 0.294 57 T C 1.423 176.119 174.700 -0.007 0.000 0.956 57 T CA -0.375 61.720 62.100 -0.008 0.000 0.987 57 T CB 0.929 69.792 68.868 -0.008 0.000 0.920 57 T HN 0.092 nan 8.240 nan 0.000 0.470 58 L N 2.613 123.831 121.223 -0.009 0.000 2.354 58 L HA 0.493 4.833 4.340 0.000 0.000 0.212 58 L C 1.137 178.002 176.870 -0.008 0.000 1.091 58 L CA 0.546 55.381 54.840 -0.007 0.000 0.828 58 L CB -0.187 41.867 42.059 -0.008 0.000 0.973 58 L HN 0.753 nan 8.230 nan 0.000 0.461 59 A N -1.399 121.414 122.820 -0.011 0.000 2.532 59 A HA 0.703 5.023 4.320 0.000 0.000 0.296 59 A C -0.500 177.074 177.584 -0.017 0.000 1.058 59 A CA -0.089 51.940 52.037 -0.013 0.000 0.729 59 A CB 1.067 20.056 19.000 -0.018 0.000 1.285 59 A HN 0.015 nan 8.150 nan 0.000 0.396 60 S N 0.297 115.990 115.700 -0.012 0.000 2.685 60 S HA 0.996 5.466 4.470 0.000 0.000 0.282 60 S C -0.498 174.097 174.600 -0.008 0.000 1.159 60 S CA -0.278 57.914 58.200 -0.013 0.000 0.833 60 S CB 1.817 65.016 63.200 -0.001 0.000 1.151 60 S HN 2.512 nan 8.310 nan 0.000 0.485 61 A N 0.962 123.776 122.820 -0.010 0.000 2.513 61 A HA 0.683 5.003 4.320 0.000 0.000 0.296 61 A C -1.534 176.061 177.584 0.018 0.000 1.052 61 A CA -0.506 51.531 52.037 -0.000 0.000 0.714 61 A CB 1.156 20.128 19.000 -0.047 0.000 1.279 61 A HN 0.926 nan 8.150 nan 0.000 0.397 62 H N 1.976 121.024 119.070 -0.038 0.000 2.495 62 H HA 0.413 4.969 4.556 0.000 0.000 0.348 62 H C 1.309 176.620 175.328 -0.029 0.000 1.113 62 H CA 0.342 56.362 56.048 -0.047 0.000 1.195 62 H CB 2.268 31.982 29.762 -0.079 0.000 1.521 62 H HN 0.813 nan 8.280 nan 0.000 0.509 63 S N 2.200 117.948 115.700 0.080 0.000 2.488 63 S HA -0.202 4.268 4.470 0.000 0.000 0.246 63 S C 1.782 176.594 174.600 0.353 0.000 0.992 63 S CA 1.360 59.667 58.200 0.178 0.000 0.963 63 S CB -0.247 63.056 63.200 0.171 0.000 0.754 63 S HN 0.605 nan 8.310 nan 0.000 0.519 64 S N 2.753 118.703 115.700 0.415 0.000 2.371 64 S HA -0.094 4.376 4.470 0.000 0.000 0.221 64 S C 1.464 176.136 174.600 0.120 0.000 1.036 64 S CA 0.593 58.889 58.200 0.160 0.000 0.965 64 S CB -0.759 62.236 63.200 -0.342 0.000 0.845 64 S HN 0.747 nan 8.310 nan 0.000 0.475 65 D N 1.129 121.583 120.400 0.089 0.000 2.348 65 D HA 0.023 4.663 4.640 0.000 0.000 0.248 65 D C 1.454 177.883 176.300 0.215 0.000 1.142 65 D CA -0.019 54.049 54.000 0.112 0.000 0.904 65 D CB -0.028 40.830 40.800 0.096 0.000 0.901 65 D HN 0.347 nan 8.370 nan 0.000 0.523 66 L N 1.080 122.422 121.223 0.199 0.000 2.162 66 L HA 0.127 4.467 4.340 0.000 0.000 0.205 66 L C 2.493 179.558 176.870 0.324 0.000 1.086 66 L CA 1.147 56.105 54.840 0.198 0.000 0.778 66 L CB -0.640 41.406 42.059 -0.021 0.000 0.928 66 L HN 0.093 nan 8.230 nan 0.000 0.446 67 A N -0.829 122.174 122.820 0.306 0.000 1.940 67 A HA -0.292 4.028 4.320 0.000 0.000 0.219 67 A C 2.218 179.905 177.584 0.172 0.000 1.176 67 A CA 1.737 53.939 52.037 0.276 0.000 0.631 67 A CB -0.762 18.347 19.000 0.181 0.000 0.814 67 A HN 0.573 nan 8.150 nan 0.000 0.446 68 E N -1.778 118.482 120.200 0.100 0.000 2.394 68 E HA -0.229 4.121 4.350 0.000 0.000 0.202 68 E C 0.465 176.888 176.600 -0.295 0.000 1.029 68 E CA 1.193 57.535 56.400 -0.096 0.000 0.855 68 E CB -0.160 29.455 29.700 -0.141 0.000 0.770 68 E HN 0.820 nan 8.360 nan 0.000 0.527 69 Y N -1.593 118.765 120.300 0.098 0.000 2.557 69 Y HA 0.319 4.869 4.550 0.000 0.000 0.247 69 Y C 1.125 177.112 175.900 0.144 0.000 1.164 69 Y CA 0.241 58.400 58.100 0.098 0.000 1.218 69 Y CB 1.789 40.294 38.460 0.075 0.000 1.210 69 Y HN 0.124 nan 8.280 nan 0.000 0.529 70 G N -0.863 108.089 108.800 0.253 0.000 2.141 70 G HA2 -0.237 3.723 3.960 0.000 0.000 0.164 70 G HA3 -0.237 3.723 3.960 0.000 0.000 0.164 70 G C -0.225 174.907 174.900 0.386 0.000 1.009 70 G CA -0.600 44.661 45.100 0.267 0.000 0.677 70 G HN 0.342 nan 8.290 nan 0.000 0.508 71 W N 1.162 122.519 121.300 0.095 0.000 2.311 71 W HA 0.587 5.247 4.660 0.000 0.000 0.310 71 W C 0.372 176.867 176.519 -0.039 0.000 1.274 71 W CA -0.081 57.237 57.345 -0.046 0.000 1.215 71 W CB 0.943 30.373 29.460 -0.050 0.000 1.227 71 W HN 0.259 nan 8.180 nan 0.000 0.523 72 E N 4.127 123.935 120.200 -0.654 0.000 2.887 72 E HA 0.346 4.697 4.350 0.000 0.000 0.206 72 E C -0.496 175.275 176.600 -1.381 0.000 0.983 72 E CA -0.065 55.969 56.400 -0.609 0.000 1.141 72 E CB 0.277 29.846 29.700 -0.219 0.000 1.061 72 E HN 0.383 nan 8.360 nan 0.000 0.468 73 A N 0.679 122.469 122.820 -1.718 0.000 2.387 73 A HA 0.751 5.071 4.320 0.000 0.000 0.298 73 A C -2.676 174.622 177.584 -0.476 0.000 1.165 73 A CA -1.550 49.689 52.037 -1.330 0.000 0.814 73 A CB 0.770 19.037 19.000 -1.221 0.000 1.357 73 A HN 0.045 nan 8.150 nan 0.000 0.443 74 P HA 0.155 nan 4.420 nan 0.000 0.272 74 P C 0.501 177.911 177.300 0.183 0.000 1.248 74 P CA 0.745 63.788 63.100 -0.095 0.000 0.799 74 P CB 0.381 31.970 31.700 -0.185 0.000 0.997 75 T N -4.811 109.779 114.554 0.061 0.000 3.170 75 T HA 0.333 4.683 4.350 0.000 0.000 0.288 75 T C 0.886 175.588 174.700 0.004 0.000 0.992 75 T CA -0.152 62.005 62.100 0.096 0.000 0.909 75 T CB -0.497 68.428 68.868 0.095 0.000 1.133 75 T HN 0.426 nan 8.240 nan 0.000 0.530 76 G N 2.154 110.952 108.800 -0.004 0.000 4.433 76 G HA2 0.461 4.421 3.960 0.000 0.000 0.304 76 G HA3 0.461 4.421 3.960 0.000 0.000 0.304 76 G C -0.276 174.654 174.900 0.051 0.000 1.254 76 G CA -0.784 44.315 45.100 -0.001 0.000 0.999 76 G HN 0.627 nan 8.290 nan 0.000 0.576 77 N N -1.705 117.049 118.700 0.090 0.000 2.577 77 N HA 0.440 5.180 4.740 0.000 0.000 0.285 77 N C 1.309 176.885 175.510 0.110 0.000 1.309 77 N CA -1.052 52.074 53.050 0.126 0.000 0.798 77 N CB 0.816 39.414 38.487 0.184 0.000 1.463 77 N HN -0.244 nan 8.380 nan 0.000 0.518 78 M N -0.753 118.928 119.600 0.135 0.000 2.073 78 M HA -0.040 4.440 4.480 0.000 0.000 0.258 78 M C -0.871 175.463 176.300 0.056 0.000 1.070 78 M CA 1.949 57.302 55.300 0.089 0.000 1.103 78 M CB -2.401 30.249 32.600 0.083 0.000 1.321 78 M HN 0.517 nan 8.290 nan 0.000 0.405 79 P HA -0.086 nan 4.420 nan 0.000 0.216 79 P C 1.897 179.234 177.300 0.061 0.000 1.150 79 P CA 1.378 64.431 63.100 -0.079 0.000 0.837 79 P CB -0.038 31.641 31.700 -0.036 0.000 0.786 80 S N -0.993 114.704 115.700 -0.004 0.000 2.343 80 S HA -0.183 4.288 4.470 0.000 0.000 0.219 80 S C 1.956 176.517 174.600 -0.065 0.000 1.033 80 S CA 1.424 59.529 58.200 -0.158 0.000 1.014 80 S CB -1.169 62.017 63.200 -0.025 0.000 0.915 80 S HN 0.072 nan 8.310 nan 0.000 0.435 81 A N 0.882 123.712 122.820 0.017 0.000 1.863 81 A HA -0.249 4.071 4.320 0.000 0.000 0.218 81 A C 1.907 179.530 177.584 0.065 0.000 1.233 81 A CA 2.369 54.423 52.037 0.027 0.000 0.655 81 A CB -1.705 17.324 19.000 0.048 0.000 0.839 81 A HN 0.738 nan 8.150 nan 0.000 0.454 82 Y N 0.463 120.787 120.300 0.041 0.000 2.029 82 Y HA -0.330 4.221 4.550 0.000 0.000 0.269 82 Y C 2.149 178.076 175.900 0.045 0.000 1.201 82 Y CA 2.441 60.604 58.100 0.106 0.000 1.115 82 Y CB -0.516 38.106 38.460 0.271 0.000 0.945 82 Y HN 0.275 nan 8.280 nan 0.000 0.497 83 L N -0.751 120.657 121.223 0.309 0.000 2.013 83 L HA -0.317 4.023 4.340 0.000 0.000 0.212 83 L C 2.396 179.201 176.870 -0.108 0.000 1.073 83 L CA 2.090 56.967 54.840 0.062 0.000 0.753 83 L CB -1.175 40.808 42.059 -0.127 0.000 0.890 83 L HN 0.291 nan 8.230 nan 0.000 0.432 84 T N -0.326 114.159 114.554 -0.114 0.000 2.699 84 T HA -0.185 4.165 4.350 0.000 0.000 0.268 84 T C 1.871 176.492 174.700 -0.130 0.000 1.036 84 T CA 1.419 63.448 62.100 -0.118 0.000 1.147 84 T CB -0.842 67.965 68.868 -0.102 0.000 0.862 84 T HN 0.594 nan 8.240 nan 0.000 0.446 85 G N 1.734 110.444 108.800 -0.149 0.000 2.459 85 G HA2 -0.185 3.775 3.960 0.000 0.000 0.217 85 G HA3 -0.185 3.775 3.960 0.000 0.000 0.217 85 G C 1.510 176.282 174.900 -0.213 0.000 1.183 85 G CA 0.992 45.982 45.100 -0.183 0.000 0.776 85 G HN 0.432 nan 8.290 nan 0.000 0.552 86 L N 0.168 121.220 121.223 -0.285 0.000 2.079 86 L HA -0.006 4.334 4.340 0.000 0.000 0.210 86 L C 2.502 179.271 176.870 -0.169 0.000 1.081 86 L CA 1.662 56.359 54.840 -0.238 0.000 0.752 86 L CB -0.664 41.272 42.059 -0.204 0.000 0.896 86 L HN 0.209 nan 8.230 nan 0.000 0.433 87 L N -0.075 121.044 121.223 -0.173 0.000 1.976 87 L HA -0.053 4.287 4.340 0.000 0.000 0.209 87 L C 2.561 179.353 176.870 -0.129 0.000 1.071 87 L CA 2.216 56.947 54.840 -0.181 0.000 0.746 87 L CB -1.366 40.572 42.059 -0.201 0.000 0.890 87 L HN 0.284 nan 8.230 nan 0.000 0.432 88 A N -0.470 122.285 122.820 -0.108 0.000 1.883 88 A HA -0.126 4.194 4.320 0.000 0.000 0.217 88 A C 2.373 179.909 177.584 -0.080 0.000 1.186 88 A CA 1.797 53.786 52.037 -0.080 0.000 0.624 88 A CB -1.720 17.235 19.000 -0.075 0.000 0.822 88 A HN 0.559 nan 8.150 nan 0.000 0.444 89 G N -0.106 108.634 108.800 -0.100 0.000 2.513 89 G HA2 -0.267 3.693 3.960 0.000 0.000 0.219 89 G HA3 -0.267 3.693 3.960 0.000 0.000 0.219 89 G C 1.569 176.424 174.900 -0.074 0.000 1.160 89 G CA 1.301 46.346 45.100 -0.091 0.000 0.767 89 G HN 0.459 nan 8.290 nan 0.000 0.571 90 L N -0.531 120.642 121.223 -0.083 0.000 2.005 90 L HA -0.009 4.331 4.340 0.000 0.000 0.207 90 L C 3.164 180.005 176.870 -0.048 0.000 1.072 90 L CA 1.225 56.025 54.840 -0.066 0.000 0.744 90 L CB -0.446 41.564 42.059 -0.082 0.000 0.895 90 L HN 0.108 nan 8.230 nan 0.000 0.433 91 R N 0.105 120.576 120.500 -0.049 0.000 2.103 91 R HA -0.208 4.132 4.340 0.000 0.000 0.242 91 R C 2.418 178.703 176.300 -0.024 0.000 1.142 91 R CA 1.403 57.486 56.100 -0.028 0.000 0.960 91 R CB -0.709 29.578 30.300 -0.023 0.000 0.858 91 R HN 0.412 nan 8.270 nan 0.000 0.439 92 A N 1.207 124.007 122.820 -0.033 0.000 1.859 92 A HA -0.287 4.033 4.320 0.000 0.000 0.218 92 A C 2.098 179.668 177.584 -0.023 0.000 1.209 92 A CA 1.579 53.599 52.037 -0.029 0.000 0.639 92 A CB -0.618 18.360 19.000 -0.037 0.000 0.835 92 A HN 0.269 nan 8.150 nan 0.000 0.450 93 Q N -0.786 118.998 119.800 -0.026 0.000 2.062 93 Q HA -0.227 4.114 4.340 0.000 0.000 0.209 93 Q C 2.014 178.006 176.000 -0.014 0.000 0.996 93 Q CA 1.802 57.593 55.803 -0.020 0.000 0.859 93 Q CB -0.529 28.195 28.738 -0.023 0.000 0.920 93 Q HN 0.675 nan 8.270 nan 0.000 0.415 94 E N 0.099 120.292 120.200 -0.013 0.000 2.171 94 E HA -0.164 4.187 4.350 0.000 0.000 0.197 94 E C 1.708 178.305 176.600 -0.005 0.000 0.997 94 E CA 1.128 57.524 56.400 -0.006 0.000 0.810 94 E CB -0.172 29.527 29.700 -0.003 0.000 0.738 94 E HN 0.362 nan 8.360 nan 0.000 0.467 95 A N -0.334 122.481 122.820 -0.007 0.000 2.168 95 A HA 0.155 4.475 4.320 0.000 0.000 0.215 95 A C 1.736 179.316 177.584 -0.006 0.000 1.152 95 A CA 1.375 53.409 52.037 -0.006 0.000 0.716 95 A CB -0.125 18.870 19.000 -0.008 0.000 0.794 95 A HN 0.312 nan 8.150 nan 0.000 0.465 96 G N -2.095 106.701 108.800 -0.007 0.000 2.144 96 G HA2 -0.144 3.816 3.960 0.000 0.000 0.218 96 G HA3 -0.144 3.816 3.960 0.000 0.000 0.218 96 G C 0.031 174.927 174.900 -0.007 0.000 0.988 96 G CA 0.015 45.111 45.100 -0.006 0.000 0.659 96 G HN 0.732 nan 8.290 nan 0.000 0.522 97 V N 0.683 120.592 119.914 -0.010 0.000 2.432 97 V HA 0.441 4.561 4.120 0.000 0.000 0.275 97 V C 1.065 177.152 176.094 -0.012 0.000 1.043 97 V CA 0.294 62.587 62.300 -0.011 0.000 0.925 97 V CB 1.497 33.312 31.823 -0.013 0.000 0.985 97 V HN 0.458 nan 8.190 nan 0.000 0.466 98 E N 3.034 123.228 120.200 -0.009 0.000 2.364 98 E HA 0.130 4.481 4.350 0.000 0.000 0.203 98 E C 0.188 176.784 176.600 -0.006 0.000 0.888 98 E CA 0.087 56.482 56.400 -0.008 0.000 0.989 98 E CB 0.847 30.544 29.700 -0.006 0.000 0.985 98 E HN 0.890 nan 8.360 nan 0.000 0.499 99 E N 0.617 120.815 120.200 -0.004 0.000 2.317 99 E HA 0.757 5.107 4.350 0.000 0.000 0.270 99 E C -1.211 175.389 176.600 0.000 0.000 0.885 99 E CA -1.145 55.255 56.400 0.001 0.000 0.760 99 E CB 2.550 32.253 29.700 0.005 0.000 1.227 99 E HN 0.013 nan 8.360 nan 0.000 0.434 100 A N 1.498 124.321 122.820 0.005 0.000 2.612 100 A HA 0.580 4.900 4.320 0.000 0.000 0.293 100 A C -1.307 176.285 177.584 0.014 0.000 1.075 100 A CA -0.744 51.295 52.037 0.003 0.000 0.680 100 A CB 1.705 20.701 19.000 -0.007 0.000 1.279 100 A HN 0.370 nan 8.150 nan 0.000 0.411 101 V N 0.932 120.853 119.914 0.011 0.000 2.667 101 V HA 0.522 4.642 4.120 0.000 0.000 0.308 101 V C -0.311 175.793 176.094 0.016 0.000 1.048 101 V CA -0.662 61.650 62.300 0.021 0.000 0.928 101 V CB 1.557 33.390 31.823 0.016 0.000 1.004 101 V HN 0.844 nan 8.190 nan 0.000 0.444 102 L N 3.556 124.798 121.223 0.032 0.000 2.342 102 L HA 0.395 4.735 4.340 0.000 0.000 0.285 102 L C -0.069 176.802 176.870 0.001 0.000 1.095 102 L CA 0.449 55.302 54.840 0.021 0.000 0.843 102 L CB 0.229 42.323 42.059 0.058 0.000 1.201 102 L HN 0.713 nan 8.230 nan 0.000 0.445 103 D N 5.330 125.717 120.400 -0.022 0.000 2.359 103 D HA 0.135 4.775 4.640 0.000 0.000 0.230 103 D C 0.628 176.893 176.300 -0.058 0.000 1.118 103 D CA -0.252 53.726 54.000 -0.036 0.000 0.844 103 D CB 0.811 41.585 40.800 -0.042 0.000 1.059 103 D HN 0.636 nan 8.370 nan 0.000 0.493 104 I N 1.452 121.980 120.570 -0.071 0.000 3.889 104 I HA 0.418 4.588 4.170 0.000 0.000 0.332 104 I C 1.030 177.092 176.117 -0.093 0.000 1.493 104 I CA -0.441 60.795 61.300 -0.107 0.000 1.158 104 I CB 0.089 37.987 38.000 -0.170 0.000 1.117 104 I HN 0.405 nan 8.210 nan 0.000 0.411 105 G N 2.532 111.287 108.800 -0.075 0.000 2.578 105 G HA2 -0.336 3.624 3.960 0.000 0.000 0.313 105 G HA3 -0.336 3.624 3.960 0.000 0.000 0.313 105 G C 0.369 175.233 174.900 -0.059 0.000 1.324 105 G CA 0.585 45.643 45.100 -0.069 0.000 0.955 105 G HN 0.443 nan 8.290 nan 0.000 0.541 106 L N 1.123 122.315 121.223 -0.051 0.000 2.675 106 L HA 0.143 4.483 4.340 0.000 0.000 0.239 106 L C 1.264 178.109 176.870 -0.041 0.000 1.151 106 L CA 0.006 54.824 54.840 -0.037 0.000 0.905 106 L CB -0.885 41.158 42.059 -0.026 0.000 1.057 106 L HN 0.329 nan 8.230 nan 0.000 0.435 107 N N -0.794 117.868 118.700 -0.062 0.000 2.513 107 N HA 0.149 4.889 4.740 0.000 0.000 0.274 107 N C -0.156 175.307 175.510 -0.078 0.000 1.189 107 N CA -0.189 52.815 53.050 -0.076 0.000 0.975 107 N CB 0.848 39.268 38.487 -0.111 0.000 1.157 107 N HN -0.019 nan 8.380 nan 0.000 0.465 108 S N 1.653 117.311 115.700 -0.070 0.000 2.537 108 S HA 0.199 4.669 4.470 0.000 0.000 0.275 108 S C -2.028 172.527 174.600 -0.076 0.000 1.272 108 S CA -0.996 57.176 58.200 -0.048 0.000 1.050 108 S CB 1.235 64.424 63.200 -0.020 0.000 0.961 108 S HN 0.441 nan 8.310 nan 0.000 0.496 109 P HA 0.070 nan 4.420 nan 0.000 0.285 109 P C -0.287 177.186 177.300 0.287 0.000 1.521 109 P CA 0.108 63.247 63.100 0.065 0.000 0.792 109 P CB -0.732 31.078 31.700 0.183 0.000 1.613 110 T N 2.351 116.995 114.554 0.150 0.000 2.928 110 T HA 0.089 4.439 4.350 0.000 0.000 0.305 110 T C -2.207 172.731 174.700 0.397 0.000 1.035 110 T CA -0.628 61.591 62.100 0.199 0.000 1.145 110 T CB -0.189 68.729 68.868 0.083 0.000 0.963 110 T HN 0.026 nan 8.240 nan 0.000 0.545 111 P HA 0.244 nan 4.420 nan 0.000 0.271 111 P C 0.853 178.251 177.300 0.162 0.000 1.216 111 P CA 0.408 63.601 63.100 0.154 0.000 0.771 111 P CB 0.407 32.124 31.700 0.028 0.000 0.864 112 G N 1.543 110.447 108.800 0.173 0.000 2.198 112 G HA2 -0.235 3.725 3.960 0.000 0.000 0.260 112 G HA3 -0.235 3.725 3.960 0.000 0.000 0.260 112 G C 0.327 175.310 174.900 0.137 0.000 1.025 112 G CA -0.007 45.167 45.100 0.122 0.000 0.769 112 G HN 0.538 nan 8.290 nan 0.000 0.507 113 S N -0.909 114.943 115.700 0.253 0.000 2.652 113 S HA 0.424 4.894 4.470 0.000 0.000 0.270 113 S C 1.613 176.244 174.600 0.051 0.000 1.243 113 S CA -0.164 58.085 58.200 0.082 0.000 0.999 113 S CB 1.371 64.551 63.200 -0.033 0.000 0.973 113 S HN 0.401 nan 8.310 nan 0.000 0.544 114 K N 0.902 121.296 120.400 -0.009 0.000 2.103 114 K HA -0.149 4.171 4.320 0.000 0.000 0.207 114 K C 2.049 178.628 176.600 -0.035 0.000 1.048 114 K CA 1.574 57.860 56.287 -0.001 0.000 0.930 114 K CB -0.714 31.779 32.500 -0.012 0.000 0.716 114 K HN 0.588 nan 8.250 nan 0.000 0.444 115 V N -0.629 119.198 119.914 -0.144 0.000 2.231 115 V HA -0.306 3.814 4.120 0.000 0.000 0.248 115 V C 2.017 178.045 176.094 -0.110 0.000 1.054 115 V CA 1.760 63.938 62.300 -0.203 0.000 1.015 115 V CB -1.349 30.247 31.823 -0.377 0.000 0.638 115 V HN 0.163 nan 8.190 nan 0.000 0.444 116 F N 1.468 121.418 119.950 -0.001 0.000 2.147 116 F HA -0.190 4.337 4.527 0.000 0.000 0.301 116 F C 2.793 178.602 175.800 0.016 0.000 1.084 116 F CA 1.627 59.632 58.000 0.007 0.000 1.268 116 F CB -0.620 38.390 39.000 0.017 0.000 1.009 116 F HN 0.287 nan 8.300 nan 0.000 0.486 117 A N 0.748 123.693 122.820 0.208 0.000 1.858 117 A HA -0.164 4.156 4.320 0.000 0.000 0.216 117 A C 2.125 179.757 177.584 0.080 0.000 1.190 117 A CA 1.575 53.727 52.037 0.191 0.000 0.617 117 A CB -1.055 18.053 19.000 0.181 0.000 0.827 117 A HN 0.378 nan 8.150 nan 0.000 0.443 118 I N -0.384 120.198 120.570 0.019 0.000 2.185 118 I HA -0.369 3.802 4.170 0.000 0.000 0.246 118 I C 2.848 178.914 176.117 -0.084 0.000 1.088 118 I CA 2.112 63.377 61.300 -0.057 0.000 1.347 118 I CB -0.454 37.507 38.000 -0.064 0.000 1.041 118 I HN 0.593 nan 8.210 nan 0.000 0.415 119 Q N 1.027 120.816 119.800 -0.017 0.000 2.079 119 Q HA -0.257 4.083 4.340 0.000 0.000 0.200 119 Q C 2.144 178.092 176.000 -0.088 0.000 0.974 119 Q CA 1.665 57.457 55.803 -0.019 0.000 0.840 119 Q CB -0.032 28.760 28.738 0.089 0.000 0.898 119 Q HN 0.469 nan 8.270 nan 0.000 0.430 120 E N -0.649 119.519 120.200 -0.054 0.000 2.033 120 E HA -0.212 4.138 4.350 0.000 0.000 0.199 120 E C 1.859 178.291 176.600 -0.281 0.000 1.011 120 E CA 1.244 57.591 56.400 -0.088 0.000 0.815 120 E CB -0.408 29.373 29.700 0.136 0.000 0.755 120 E HN 0.566 nan 8.360 nan 0.000 0.451 121 G N 0.764 109.195 108.800 -0.616 0.000 2.553 121 G HA2 -0.349 3.611 3.960 0.000 0.000 0.218 121 G HA3 -0.349 3.611 3.960 0.000 0.000 0.218 121 G C 1.660 176.307 174.900 -0.421 0.000 1.195 121 G CA 1.468 46.001 45.100 -0.945 0.000 0.779 121 G HN 0.445 nan 8.290 nan 0.000 0.577 122 A N 0.432 123.084 122.820 -0.281 0.000 1.978 122 A HA 0.005 4.325 4.320 0.000 0.000 0.220 122 A C 2.422 179.920 177.584 -0.143 0.000 1.170 122 A CA 1.443 53.376 52.037 -0.174 0.000 0.636 122 A CB -0.327 18.598 19.000 -0.125 0.000 0.810 122 A HN 0.448 nan 8.150 nan 0.000 0.448 123 I N -0.214 120.260 120.570 -0.161 0.000 2.163 123 I HA -0.208 3.963 4.170 0.000 0.000 0.240 123 I C 1.670 177.717 176.117 -0.115 0.000 1.081 123 I CA 1.449 62.666 61.300 -0.140 0.000 1.353 123 I CB -0.547 37.321 38.000 -0.220 0.000 1.054 123 I HN 0.231 nan 8.210 nan 0.000 0.407 124 D N 1.338 121.661 120.400 -0.128 0.000 2.263 124 D HA -0.128 4.512 4.640 0.000 0.000 0.208 124 D C 2.055 178.314 176.300 -0.067 0.000 0.971 124 D CA 1.284 55.238 54.000 -0.078 0.000 0.867 124 D CB -0.070 40.717 40.800 -0.022 0.000 0.929 124 D HN 0.356 nan 8.370 nan 0.000 0.492 125 A N -0.199 122.564 122.820 -0.094 0.000 2.209 125 A HA 0.306 4.626 4.320 0.000 0.000 0.212 125 A C 1.884 179.435 177.584 -0.055 0.000 1.158 125 A CA 1.415 53.406 52.037 -0.077 0.000 0.742 125 A CB -0.093 18.848 19.000 -0.099 0.000 0.790 125 A HN 0.303 nan 8.150 nan 0.000 0.472 126 G N -2.458 106.311 108.800 -0.052 0.000 2.231 126 G HA2 -0.126 3.834 3.960 0.000 0.000 0.206 126 G HA3 -0.126 3.834 3.960 0.000 0.000 0.206 126 G C -0.096 174.785 174.900 -0.031 0.000 0.996 126 G CA -0.017 45.062 45.100 -0.036 0.000 0.645 126 G HN 0.349 nan 8.290 nan 0.000 0.498 127 L N 2.440 123.639 121.223 -0.040 0.000 2.367 127 L HA 0.431 4.771 4.340 0.000 0.000 0.275 127 L C 0.047 176.907 176.870 -0.017 0.000 1.129 127 L CA -0.423 54.399 54.840 -0.030 0.000 0.839 127 L CB 1.004 43.039 42.059 -0.039 0.000 1.133 127 L HN 0.140 nan 8.230 nan 0.000 0.453 128 D N 5.526 125.926 120.400 0.001 0.000 2.352 128 D HA 0.272 4.913 4.640 0.000 0.000 0.245 128 D C -0.524 175.800 176.300 0.040 0.000 1.224 128 D CA 0.150 54.164 54.000 0.024 0.000 0.879 128 D CB 0.386 41.197 40.800 0.018 0.000 1.057 128 D HN 0.311 nan 8.370 nan 0.000 0.491 129 I N 4.352 124.971 120.570 0.082 0.000 2.466 129 I HA 0.217 4.387 4.170 0.000 0.000 0.289 129 I C -2.322 173.919 176.117 0.206 0.000 1.026 129 I CA -2.259 59.105 61.300 0.105 0.000 1.078 129 I CB 2.410 40.452 38.000 0.068 0.000 1.249 129 I HN -0.008 nan 8.210 nan 0.000 0.429 130 P HA 0.047 nan 4.420 nan 0.000 0.262 130 P C -0.987 176.372 177.300 0.097 0.000 1.199 130 P CA 0.646 63.769 63.100 0.039 0.000 0.763 130 P CB 0.181 31.890 31.700 0.017 0.000 0.790 131 H N 1.401 120.470 119.070 -0.003 0.000 2.928 131 H HA 0.466 5.022 4.556 0.000 0.000 0.285 131 H C -1.545 173.761 175.328 -0.037 0.000 1.438 131 H CA -0.859 55.185 56.048 -0.008 0.000 1.176 131 H CB 1.299 31.058 29.762 -0.004 0.000 1.864 131 H HN 0.222 nan 8.280 nan 0.000 0.567 132 N N 0.725 119.474 118.700 0.081 0.000 2.607 132 N HA 0.048 4.789 4.740 0.000 0.000 0.271 132 N C -0.348 175.178 175.510 0.026 0.000 1.142 132 N CA -0.259 52.779 53.050 -0.020 0.000 0.810 132 N CB 1.340 39.775 38.487 -0.088 0.000 1.306 132 N HN 0.506 nan 8.380 nan 0.000 0.536 133 D N 1.432 121.901 120.400 0.114 0.000 2.191 133 D HA -0.247 4.393 4.640 0.000 0.000 0.190 133 D C 0.478 176.764 176.300 -0.024 0.000 1.007 133 D CA 1.881 55.920 54.000 0.064 0.000 0.865 133 D CB 0.089 40.924 40.800 0.057 0.000 0.929 133 D HN 0.765 nan 8.370 nan 0.000 0.447 134 D N -0.416 119.955 120.400 -0.048 0.000 2.344 134 D HA -0.005 4.635 4.640 0.000 0.000 0.242 134 D C 1.037 177.264 176.300 -0.121 0.000 1.159 134 D CA -0.060 53.901 54.000 -0.065 0.000 0.859 134 D CB 0.387 41.159 40.800 -0.047 0.000 0.925 134 D HN 0.065 nan 8.370 nan 0.000 0.510 135 V N -0.231 119.555 119.914 -0.214 0.000 3.477 135 V HA 0.267 4.387 4.120 0.000 0.000 0.297 135 V C 0.227 176.050 176.094 -0.451 0.000 1.433 135 V CA -0.155 61.907 62.300 -0.397 0.000 1.052 135 V CB -0.054 31.372 31.823 -0.662 0.000 0.895 135 V HN 0.217 nan 8.190 nan 0.000 0.438 136 L N 0.900 121.985 121.223 -0.230 0.000 2.454 136 L HA 0.709 5.049 4.340 0.000 0.000 0.256 136 L C 0.759 177.636 176.870 0.010 0.000 1.136 136 L CA -0.042 54.756 54.840 -0.071 0.000 0.804 136 L CB 0.695 42.752 42.059 -0.004 0.000 1.181 136 L HN 0.169 nan 8.230 nan 0.000 0.469 137 A N 0.390 123.259 122.820 0.081 0.000 2.332 137 A HA 0.137 4.458 4.320 0.000 0.000 0.258 137 A C 0.203 177.848 177.584 0.101 0.000 1.087 137 A CA -0.450 51.628 52.037 0.068 0.000 0.802 137 A CB 0.118 19.153 19.000 0.059 0.000 1.042 137 A HN 0.839 nan 8.150 nan 0.000 0.489 138 D N 1.093 121.541 120.400 0.079 0.000 2.934 138 D HA -0.106 4.534 4.640 0.000 0.000 0.237 138 D C 0.949 177.386 176.300 0.229 0.000 1.158 138 D CA -0.262 53.812 54.000 0.122 0.000 0.971 138 D CB -0.547 40.296 40.800 0.071 0.000 1.123 138 D HN 0.812 nan 8.370 nan 0.000 0.467 139 W N 0.558 121.852 121.300 -0.010 0.000 1.473 139 W HA -0.489 4.171 4.660 0.000 0.000 0.303 139 W C 1.075 177.561 176.519 -0.055 0.000 1.771 139 W CA 1.834 59.167 57.345 -0.020 0.000 2.198 139 W CB -0.915 28.549 29.460 0.007 0.000 0.987 139 W HN 0.264 nan 8.180 nan 0.000 0.456 140 Q N 0.032 119.803 119.800 -0.048 0.000 2.050 140 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 140 Q C 2.095 177.986 176.000 -0.182 0.000 0.980 140 Q CA 2.250 57.943 55.803 -0.185 0.000 0.840 140 Q CB -0.869 27.842 28.738 -0.046 0.000 0.898 140 Q HN 0.582 nan 8.270 nan 0.000 0.424 141 R N 0.069 120.519 120.500 -0.084 0.000 2.152 141 R HA -0.087 4.253 4.340 0.000 0.000 0.232 141 R C 1.848 178.064 176.300 -0.140 0.000 1.117 141 R CA 1.464 57.524 56.100 -0.067 0.000 0.981 141 R CB 0.098 30.285 30.300 -0.189 0.000 0.870 141 R HN 0.216 nan 8.270 nan 0.000 0.451 142 T N 0.288 114.705 114.554 -0.229 0.000 2.737 142 T HA -0.066 4.284 4.350 0.000 0.000 0.265 142 T C 1.706 175.870 174.700 -0.893 0.000 1.038 142 T CA 1.207 63.102 62.100 -0.340 0.000 1.144 142 T CB -0.144 68.631 68.868 -0.155 0.000 0.866 142 T HN 0.344 nan 8.240 nan 0.000 0.434 143 R N 0.608 120.376 120.500 -1.219 0.000 2.139 143 R HA 0.024 4.364 4.340 0.000 0.000 0.243 143 R C 1.575 177.354 176.300 -0.870 0.000 1.145 143 R CA 1.128 56.243 56.100 -1.642 0.000 0.976 143 R CB -0.208 29.580 30.300 -0.854 0.000 0.866 143 R HN 0.538 nan 8.270 nan 0.000 0.449 144 G N -1.611 106.945 108.800 -0.407 0.000 2.245 144 G HA2 -0.127 3.834 3.960 0.000 0.000 0.130 144 G HA3 -0.127 3.834 3.960 0.000 0.000 0.130 144 G C 0.483 175.280 174.900 -0.172 0.000 1.040 144 G CA -0.021 44.973 45.100 -0.178 0.000 0.713 144 G HN 0.387 nan 8.290 nan 0.000 0.488 145 A N 0.531 123.307 122.820 -0.073 0.000 1.930 145 A HA 0.136 4.456 4.320 0.000 0.000 0.215 145 A C 2.081 179.645 177.584 -0.033 0.000 1.176 145 A CA 2.036 54.037 52.037 -0.059 0.000 0.632 145 A CB -0.644 18.330 19.000 -0.043 0.000 0.819 145 A HN 1.187 nan 8.150 nan 0.000 0.445 146 H N -0.574 118.460 119.070 -0.060 0.000 2.457 146 H HA -0.047 4.510 4.556 0.000 0.000 0.297 146 H C 1.866 177.198 175.328 0.007 0.000 1.092 146 H CA 1.500 57.528 56.048 -0.032 0.000 1.309 146 H CB -0.713 29.020 29.762 -0.048 0.000 1.382 146 H HN 0.495 nan 8.280 nan 0.000 0.535 147 I N 0.689 120.911 120.570 -0.580 0.000 2.480 147 I HA -0.031 4.139 4.170 0.000 0.000 0.251 147 I C 2.610 178.648 176.117 -0.132 0.000 1.124 147 I CA 0.886 61.996 61.300 -0.317 0.000 1.444 147 I CB -0.321 37.450 38.000 -0.382 0.000 1.098 147 I HN 0.277 nan 8.210 nan 0.000 0.428 148 A N 0.551 123.275 122.820 -0.160 0.000 1.877 148 A HA -0.251 4.069 4.320 0.000 0.000 0.216 148 A C 2.105 179.641 177.584 -0.080 0.000 1.186 148 A CA 1.867 53.824 52.037 -0.133 0.000 0.620 148 A CB -0.713 18.219 19.000 -0.114 0.000 0.822 148 A HN 0.531 nan 8.150 nan 0.000 0.443 149 E N -1.885 118.295 120.200 -0.033 0.000 2.268 149 E HA -0.177 4.173 4.350 0.000 0.000 0.195 149 E C 1.704 178.343 176.600 0.065 0.000 0.995 149 E CA 1.035 57.439 56.400 0.007 0.000 0.836 149 E CB -0.202 29.514 29.700 0.026 0.000 0.763 149 E HN 0.779 nan 8.360 nan 0.000 0.491 150 Y N 1.639 121.889 120.300 -0.083 0.000 2.337 150 Y HA -0.127 4.423 4.550 0.000 0.000 0.293 150 Y C 1.810 177.664 175.900 -0.077 0.000 1.123 150 Y CA 1.046 59.107 58.100 -0.064 0.000 1.201 150 Y CB 0.075 38.498 38.460 -0.062 0.000 1.011 150 Y HN -0.053 nan 8.280 nan 0.000 0.545 151 D N -0.262 120.044 120.400 -0.156 0.000 2.277 151 D HA -0.136 4.504 4.640 0.000 0.000 0.208 151 D C 1.484 177.669 176.300 -0.192 0.000 0.962 151 D CA 0.613 54.458 54.000 -0.260 0.000 0.865 151 D CB 0.244 40.891 40.800 -0.256 0.000 0.939 151 D HN 0.359 nan 8.370 nan 0.000 0.510 152 E N 0.617 120.744 120.200 -0.123 0.000 2.110 152 E HA -0.131 4.219 4.350 0.000 0.000 0.193 152 E C 1.116 177.662 176.600 -0.089 0.000 0.988 152 E CA 0.927 57.273 56.400 -0.090 0.000 0.804 152 E CB -0.077 29.592 29.700 -0.051 0.000 0.745 152 E HN 0.385 nan 8.360 nan 0.000 0.458 153 Q N 0.255 119.995 119.800 -0.099 0.000 2.292 153 Q HA 0.062 4.402 4.340 0.000 0.000 0.247 153 Q C 0.635 176.545 176.000 -0.151 0.000 0.911 153 Q CA -0.500 55.248 55.803 -0.092 0.000 0.948 153 Q CB 0.065 28.773 28.738 -0.050 0.000 1.093 153 Q HN 0.176 nan 8.270 nan 0.000 0.428 154 L N 1.337 122.469 121.223 -0.152 0.000 1.995 154 L HA -0.290 4.050 4.340 0.000 0.000 0.241 154 L C 1.471 178.269 176.870 -0.120 0.000 1.004 154 L CA 2.672 57.418 54.840 -0.157 0.000 1.347 154 L CB -0.173 41.809 42.059 -0.127 0.000 1.174 154 L HN 0.645 nan 8.230 nan 0.000 0.570 155 E N -2.477 117.669 120.200 -0.090 0.000 4.207 155 E HA -0.199 4.151 4.350 0.000 0.000 0.382 155 E C -0.453 176.110 176.600 -0.063 0.000 0.552 155 E CA 0.985 57.346 56.400 -0.066 0.000 1.616 155 E CB -0.961 28.704 29.700 -0.059 0.000 1.908 155 E HN 0.701 nan 8.360 nan 0.000 0.413 156 E N 0.313 120.465 120.200 -0.079 0.000 2.397 156 E HA 0.302 4.652 4.350 0.000 0.000 0.293 156 E C -2.842 173.709 176.600 -0.082 0.000 0.930 156 E CA -1.714 54.647 56.400 -0.065 0.000 0.793 156 E CB 1.913 31.582 29.700 -0.051 0.000 1.259 156 E HN -0.063 nan 8.360 nan 0.000 0.406 157 P HA -0.099 nan 4.420 nan 0.000 0.260 157 P C 0.441 177.720 177.300 -0.034 0.000 1.172 157 P CA -0.027 63.037 63.100 -0.061 0.000 0.760 157 P CB 0.459 32.147 31.700 -0.021 0.000 0.773 158 L N 4.819 125.990 121.223 -0.086 0.000 2.127 158 L HA -0.094 4.246 4.340 0.000 0.000 0.211 158 L C 0.317 177.349 176.870 0.270 0.000 1.089 158 L CA 1.776 56.609 54.840 -0.012 0.000 0.757 158 L CB -0.743 41.234 42.059 -0.137 0.000 0.899 158 L HN 0.263 nan 8.230 nan 0.000 0.434 159 Y N -0.119 120.174 120.300 -0.011 0.000 2.367 159 Y HA 0.314 4.864 4.550 0.000 0.000 0.342 159 Y C 0.682 176.591 175.900 0.014 0.000 0.979 159 Y CA -1.603 56.512 58.100 0.025 0.000 1.161 159 Y CB 0.740 39.238 38.460 0.063 0.000 1.155 159 Y HN -0.074 nan 8.280 nan 0.000 0.503 160 S N 3.502 119.282 115.700 0.133 0.000 2.670 160 S HA 0.362 4.832 4.470 0.000 0.000 0.328 160 S C 1.219 175.856 174.600 0.062 0.000 1.179 160 S CA 0.698 58.939 58.200 0.068 0.000 1.194 160 S CB -0.990 62.230 63.200 0.033 0.000 1.359 160 S HN 1.108 nan 8.310 nan 0.000 0.555 161 G N 5.234 114.077 108.800 0.072 0.000 5.306 161 G HA2 -0.398 3.562 3.960 0.000 0.000 0.318 161 G HA3 -0.398 3.562 3.960 0.000 0.000 0.318 161 G C 0.326 175.292 174.900 0.109 0.000 1.413 161 G CA 0.521 45.660 45.100 0.064 0.000 0.981 161 G HN 0.803 nan 8.290 nan 0.000 0.788 162 D N -0.014 120.445 120.400 0.098 0.000 3.386 162 D HA -0.069 4.571 4.640 0.000 0.000 0.179 162 D C 0.796 177.256 176.300 0.266 0.000 1.267 162 D CA 2.760 56.849 54.000 0.148 0.000 0.931 162 D CB -0.724 40.184 40.800 0.180 0.000 0.533 162 D HN 1.377 nan 8.370 nan 0.000 0.543 163 F N -0.284 119.712 119.950 0.076 0.000 2.538 163 F HA 0.482 5.009 4.527 0.000 0.000 0.325 163 F C -0.119 175.731 175.800 0.082 0.000 1.066 163 F CA -0.685 57.343 58.000 0.048 0.000 0.946 163 F CB 1.555 40.559 39.000 0.007 0.000 1.199 163 F HN 0.702 nan 8.300 nan 0.000 0.473 164 D N 1.335 121.561 120.400 -0.289 0.000 10.615 164 D HA -0.201 4.439 4.640 0.000 0.000 0.361 164 D C -0.226 175.920 176.300 -0.256 0.000 3.007 164 D CA 1.067 54.823 54.000 -0.407 0.000 2.426 164 D CB -0.919 39.412 40.800 -0.781 0.000 1.099 164 D HN 1.020 nan 8.370 nan 0.000 1.009 165 A N -0.251 122.423 122.820 -0.244 0.000 1.997 165 A HA 0.659 4.979 4.320 0.000 0.000 0.198 165 A C 2.013 179.445 177.584 -0.253 0.000 1.449 165 A CA 1.155 53.078 52.037 -0.190 0.000 0.908 165 A CB -0.396 18.526 19.000 -0.131 0.000 0.984 165 A HN 1.396 nan 8.150 nan 0.000 0.487 166 A N -0.120 122.547 122.820 -0.256 0.000 2.275 166 A HA 0.403 4.723 4.320 0.000 0.000 0.212 166 A C -0.106 177.295 177.584 -0.305 0.000 1.201 166 A CA 0.527 52.418 52.037 -0.244 0.000 0.843 166 A CB -0.311 18.582 19.000 -0.178 0.000 0.873 166 A HN 0.474 nan 8.150 nan 0.000 0.492 167 D N -2.003 118.137 120.400 -0.434 0.000 10.852 167 D HA -0.153 4.488 4.640 0.000 0.000 0.361 167 D C -0.712 175.402 176.300 -0.310 0.000 3.101 167 D CA 1.078 54.786 54.000 -0.487 0.000 2.575 167 D CB -0.528 40.002 40.800 -0.450 0.000 1.168 167 D HN 0.272 nan 8.370 nan 0.000 0.953 168 L N 0.800 121.920 121.223 -0.172 0.000 2.485 168 L HA 0.242 4.582 4.340 0.000 0.000 0.260 168 L C -1.887 175.081 176.870 0.164 0.000 0.998 168 L CA -1.530 53.309 54.840 -0.001 0.000 0.883 168 L CB 2.158 44.222 42.059 0.008 0.000 1.196 168 L HN 0.096 nan 8.230 nan 0.000 0.443 169 P HA -0.055 nan 4.420 nan 0.000 0.230 169 P C 0.807 178.236 177.300 0.215 0.000 1.158 169 P CA 0.737 63.899 63.100 0.104 0.000 0.769 169 P CB 0.497 32.178 31.700 -0.031 0.000 0.807 170 E N -1.814 118.493 120.200 0.179 0.000 2.072 170 E HA -0.179 4.172 4.350 0.000 0.000 0.190 170 E C 1.870 178.644 176.600 0.290 0.000 0.982 170 E CA 0.962 57.470 56.400 0.181 0.000 0.803 170 E CB -1.080 28.682 29.700 0.103 0.000 0.755 170 E HN 0.463 nan 8.360 nan 0.000 0.453 171 H N -1.136 118.061 119.070 0.211 0.000 2.394 171 H HA -0.221 4.335 4.556 0.000 0.000 0.297 171 H C 1.884 177.461 175.328 0.415 0.000 1.113 171 H CA 1.217 57.420 56.048 0.259 0.000 1.277 171 H CB -0.087 29.819 29.762 0.241 0.000 1.370 171 H HN 0.229 nan 8.280 nan 0.000 0.506 172 F N 1.925 122.114 119.950 0.398 0.000 2.046 172 F HA -0.259 4.268 4.527 0.000 0.000 0.297 172 F C 2.132 178.030 175.800 0.164 0.000 1.123 172 F CA 2.059 60.233 58.000 0.290 0.000 1.199 172 F CB -0.575 38.489 39.000 0.106 0.000 0.972 172 F HN 0.213 nan 8.300 nan 0.000 0.474 173 D N 0.367 120.806 120.400 0.066 0.000 2.116 173 D HA -0.230 4.410 4.640 0.000 0.000 0.193 173 D C 2.037 178.331 176.300 -0.010 0.000 0.998 173 D CA 1.980 55.946 54.000 -0.057 0.000 0.836 173 D CB -0.544 40.308 40.800 0.088 0.000 0.951 173 D HN 0.552 nan 8.370 nan 0.000 0.449 174 E N 0.302 120.571 120.200 0.115 0.000 2.097 174 E HA -0.194 4.156 4.350 0.000 0.000 0.196 174 E C 2.167 178.846 176.600 0.132 0.000 1.000 174 E CA 0.554 57.039 56.400 0.143 0.000 0.804 174 E CB -0.092 29.739 29.700 0.218 0.000 0.740 174 E HN 0.112 nan 8.360 nan 0.000 0.454 175 L N 1.281 122.599 121.223 0.158 0.000 2.005 175 L HA -0.136 4.204 4.340 0.000 0.000 0.207 175 L C 2.496 179.343 176.870 -0.039 0.000 1.072 175 L CA 1.756 56.664 54.840 0.113 0.000 0.744 175 L CB -0.554 41.606 42.059 0.168 0.000 0.895 175 L HN -0.047 nan 8.230 nan 0.000 0.433 176 R N -0.318 120.059 120.500 -0.206 0.000 2.115 176 R HA -0.295 4.045 4.340 0.000 0.000 0.239 176 R C 2.227 178.490 176.300 -0.061 0.000 1.133 176 R CA 2.120 58.107 56.100 -0.189 0.000 0.935 176 R CB -0.530 29.567 30.300 -0.337 0.000 0.853 176 R HN 0.456 nan 8.270 nan 0.000 0.433 177 E N 0.068 120.247 120.200 -0.036 0.000 2.086 177 E HA -0.199 4.151 4.350 0.000 0.000 0.200 177 E C 1.703 178.319 176.600 0.026 0.000 1.012 177 E CA 2.699 59.106 56.400 0.013 0.000 0.812 177 E CB -0.575 29.145 29.700 0.033 0.000 0.743 177 E HN 0.470 nan 8.360 nan 0.000 0.453 178 T N 1.029 115.608 114.554 0.042 0.000 2.607 178 T HA -0.169 4.181 4.350 0.000 0.000 0.267 178 T C 1.892 176.618 174.700 0.043 0.000 1.049 178 T CA 1.784 63.924 62.100 0.068 0.000 1.162 178 T CB -0.509 68.430 68.868 0.119 0.000 0.863 178 T HN 0.166 nan 8.240 nan 0.000 0.424 179 L N 0.583 121.803 121.223 -0.005 0.000 2.189 179 L HA -0.061 4.279 4.340 0.000 0.000 0.214 179 L C 1.581 178.429 176.870 -0.037 0.000 1.097 179 L CA 0.918 55.718 54.840 -0.068 0.000 0.764 179 L CB -0.715 41.261 42.059 -0.138 0.000 0.900 179 L HN 0.284 nan 8.230 nan 0.000 0.436 180 L N 1.346 122.562 121.223 -0.011 0.000 2.873 180 L HA 0.083 4.423 4.340 0.000 0.000 0.252 180 L C -0.573 176.302 176.870 0.008 0.000 1.266 180 L CA 0.007 54.846 54.840 -0.002 0.000 1.111 180 L CB -1.054 41.010 42.059 0.009 0.000 1.440 180 L HN 0.370 nan 8.230 nan 0.000 0.427 181 D N -1.968 118.439 120.400 0.013 0.000 2.234 181 D HA 0.175 4.816 4.640 0.000 0.000 0.164 181 D C 0.185 176.506 176.300 0.035 0.000 1.026 181 D CA 0.138 54.151 54.000 0.022 0.000 0.924 181 D CB 0.120 40.935 40.800 0.025 0.000 3.628 181 D HN 0.160 nan 8.370 nan 0.000 0.486 182 G N 3.478 112.298 108.800 0.033 0.000 2.591 182 G HA2 -0.168 3.792 3.960 0.000 0.000 0.298 182 G HA3 -0.168 3.792 3.960 0.000 0.000 0.298 182 G C -0.021 174.918 174.900 0.066 0.000 1.195 182 G CA 2.025 47.151 45.100 0.043 0.000 0.989 182 G HN 2.008 nan 8.290 nan 0.000 0.551 183 D N -0.642 119.808 120.400 0.083 0.000 10.624 183 D HA -0.179 4.461 4.640 0.000 0.000 0.341 183 D C 0.183 176.560 176.300 0.128 0.000 2.887 183 D CA 0.963 55.038 54.000 0.125 0.000 2.462 183 D CB -0.571 40.363 40.800 0.223 0.000 1.048 183 D HN 1.004 nan 8.370 nan 0.000 0.880 184 I N 1.110 121.753 120.570 0.120 0.000 2.779 184 I HA -0.016 4.154 4.170 0.000 0.000 0.285 184 I C 1.660 177.877 176.117 0.166 0.000 1.134 184 I CA 0.455 61.812 61.300 0.096 0.000 1.398 184 I CB -0.429 37.590 38.000 0.032 0.000 1.404 184 I HN 0.781 nan 8.210 nan 0.000 0.587 185 E N 2.006 122.274 120.200 0.113 0.000 2.586 185 E HA -0.215 4.135 4.350 0.000 0.000 0.259 185 E C -0.914 175.751 176.600 0.108 0.000 1.107 185 E CA 0.293 56.764 56.400 0.119 0.000 0.754 185 E CB -0.892 28.905 29.700 0.161 0.000 1.335 185 E HN 0.419 nan 8.360 nan 0.000 0.411 186 L N 0.000 121.269 121.223 0.077 0.000 2.949 186 L HA 0.000 4.340 4.340 0.000 0.000 0.249 186 L CA 0.000 54.858 54.840 0.030 0.000 0.813 186 L CB 0.000 42.065 42.059 0.010 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502