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 1vqo_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 0.000 177.367 177.584 -0.362 0.000 1.274 1 A CA 0.000 51.838 52.037 -0.332 0.000 0.836 1 A CB 0.000 18.699 19.000 -0.502 0.000 0.831 2 T N 0.321 114.506 114.554 -0.615 0.000 2.821 2 T HA 0.408 4.758 4.350 0.000 0.000 0.267 2 T C 1.045 175.686 174.700 -0.099 0.000 1.046 2 T CA 1.831 63.751 62.100 -0.301 0.000 1.139 2 T CB -0.165 68.554 68.868 -0.248 0.000 0.871 2 T HN 1.582 nan 8.240 nan 0.000 0.454 3 G N 0.014 108.806 108.800 -0.014 0.000 2.489 3 G HA2 0.429 4.390 3.960 0.000 0.000 0.305 3 G HA3 0.429 4.390 3.960 0.000 0.000 0.305 3 G C -2.416 172.531 174.900 0.079 0.000 1.311 3 G CA -0.784 44.337 45.100 0.034 0.000 0.813 3 G HN -0.187 nan 8.290 nan 0.000 0.480 4 P HA -0.047 nan 4.420 nan 0.000 0.216 4 P C 1.614 178.953 177.300 0.065 0.000 1.153 4 P CA 0.944 64.075 63.100 0.052 0.000 0.858 4 P CB 0.222 31.941 31.700 0.032 0.000 0.789 5 R N -2.328 118.215 120.500 0.072 0.000 2.297 5 R HA 0.031 4.371 4.340 0.000 0.000 0.197 5 R C 0.374 176.718 176.300 0.073 0.000 0.943 5 R CA -0.292 55.842 56.100 0.057 0.000 1.038 5 R CB -0.393 29.932 30.300 0.042 0.000 0.957 5 R HN 0.142 nan 8.270 nan 0.000 0.484 6 Y N 1.582 121.882 120.300 -0.001 0.000 2.610 6 Y HA -0.028 4.522 4.550 0.000 0.000 0.332 6 Y C -0.213 175.685 175.900 -0.002 0.000 1.201 6 Y CA 0.108 58.208 58.100 -0.001 0.000 1.465 6 Y CB 0.529 38.989 38.460 0.000 0.000 1.283 6 Y HN -0.254 nan 8.280 nan 0.000 0.563 7 K N 5.202 125.208 120.400 -0.657 0.000 2.334 7 K HA 0.440 4.760 4.320 0.000 0.000 0.265 7 K C -1.896 174.437 176.600 -0.445 0.000 1.039 7 K CA -0.451 55.590 56.287 -0.411 0.000 0.920 7 K CB 0.334 32.652 32.500 -0.303 0.000 1.160 7 K HN 0.439 nan 8.250 nan 0.000 0.451 8 V N 7.130 126.969 119.914 -0.125 0.000 2.465 8 V HA 0.374 4.494 4.120 0.000 0.000 0.279 8 V C -1.873 174.207 176.094 -0.024 0.000 1.045 8 V CA -1.775 60.532 62.300 0.010 0.000 0.938 8 V CB 1.056 32.949 31.823 0.116 0.000 0.986 8 V HN 0.797 nan 8.190 nan 0.000 0.467 9 P HA 0.196 nan 4.420 nan 0.000 0.270 9 P C 0.101 177.399 177.300 -0.004 0.000 1.223 9 P CA -0.313 62.781 63.100 -0.010 0.000 0.785 9 P CB 0.373 32.086 31.700 0.022 0.000 0.923 10 M N 1.196 120.775 119.600 -0.034 0.000 2.252 10 M HA -0.017 4.464 4.480 0.000 0.000 0.321 10 M C 1.984 178.312 176.300 0.047 0.000 1.070 10 M CA 0.567 55.843 55.300 -0.040 0.000 1.143 10 M CB 0.166 32.657 32.600 -0.181 0.000 1.498 10 M HN 0.416 nan 8.290 nan 0.000 0.445 11 R N 1.313 121.846 120.500 0.056 0.000 2.082 11 R HA -0.139 4.202 4.340 0.000 0.000 0.234 11 R C 1.894 178.258 176.300 0.107 0.000 1.136 11 R CA 1.861 58.005 56.100 0.072 0.000 0.935 11 R CB -0.045 30.290 30.300 0.059 0.000 0.842 11 R HN 0.579 nan 8.270 nan 0.000 0.430 12 R N -0.060 120.539 120.500 0.164 0.000 2.303 12 R HA -0.148 4.192 4.340 0.000 0.000 0.225 12 R C 2.125 178.523 176.300 0.163 0.000 1.114 12 R CA 0.948 57.139 56.100 0.153 0.000 1.007 12 R CB -0.164 30.226 30.300 0.149 0.000 0.861 12 R HN 0.113 nan 8.270 nan 0.000 0.471 13 R N 1.166 121.800 120.500 0.223 0.000 2.075 13 R HA 0.026 4.366 4.340 0.000 0.000 0.220 13 R C 2.006 178.366 176.300 0.100 0.000 1.118 13 R CA 1.177 57.385 56.100 0.179 0.000 0.986 13 R CB -0.083 30.330 30.300 0.189 0.000 0.884 13 R HN 0.048 nan 8.270 nan 0.000 0.439 14 R N 0.564 121.114 120.500 0.084 0.000 2.083 14 R HA -0.107 4.233 4.340 0.000 0.000 0.237 14 R C 1.969 178.301 176.300 0.053 0.000 1.137 14 R CA 1.927 58.065 56.100 0.063 0.000 0.951 14 R CB -0.424 29.911 30.300 0.059 0.000 0.851 14 R HN 0.368 nan 8.270 nan 0.000 0.434 15 E N 0.503 120.734 120.200 0.052 0.000 2.472 15 E HA -0.020 4.331 4.350 0.000 0.000 0.200 15 E C 0.365 176.983 176.600 0.029 0.000 1.046 15 E CA 0.397 56.819 56.400 0.037 0.000 0.871 15 E CB 0.045 29.766 29.700 0.035 0.000 0.806 15 E HN 0.417 nan 8.360 nan 0.000 0.533 16 A N 1.127 123.968 122.820 0.036 0.000 2.687 16 A HA -0.301 4.019 4.320 0.000 0.000 0.299 16 A C 1.077 178.664 177.584 0.005 0.000 1.497 16 A CA 1.259 53.311 52.037 0.025 0.000 0.751 16 A CB -1.645 17.368 19.000 0.021 0.000 1.048 16 A HN 0.377 nan 8.150 nan 0.000 0.464 17 R N -1.371 119.126 120.500 -0.005 0.000 2.369 17 R HA 0.128 4.468 4.340 0.000 0.000 0.210 17 R C -0.164 176.088 176.300 -0.080 0.000 0.881 17 R CA 0.991 57.072 56.100 -0.031 0.000 1.031 17 R CB 0.649 30.936 30.300 -0.022 0.000 1.184 17 R HN 0.483 nan 8.270 nan 0.000 0.581 18 T N 0.891 115.370 114.554 -0.125 0.000 2.840 18 T HA 0.092 4.442 4.350 0.000 0.000 0.287 18 T C -1.257 173.269 174.700 -0.289 0.000 0.991 18 T CA -0.678 61.253 62.100 -0.282 0.000 0.964 18 T CB 2.275 70.809 68.868 -0.556 0.000 0.954 18 T HN -0.079 nan 8.240 nan 0.000 0.438 19 D N 2.290 122.571 120.400 -0.197 0.000 2.422 19 D HA 0.109 4.749 4.640 0.000 0.000 0.227 19 D C 0.367 176.602 176.300 -0.107 0.000 1.190 19 D CA -0.277 53.681 54.000 -0.072 0.000 0.905 19 D CB 0.316 41.106 40.800 -0.016 0.000 1.034 19 D HN 0.541 nan 8.370 nan 0.000 0.507 20 Y N 2.056 122.371 120.300 0.024 0.000 2.274 20 Y HA -0.186 4.364 4.550 0.000 0.000 0.290 20 Y C 2.391 178.245 175.900 -0.077 0.000 1.145 20 Y CA 1.044 59.120 58.100 -0.040 0.000 1.203 20 Y CB 0.069 38.476 38.460 -0.089 0.000 0.984 20 Y HN 0.613 nan 8.280 nan 0.000 0.533 21 H N -0.647 118.500 119.070 0.129 0.000 2.357 21 H HA -0.176 4.380 4.556 0.000 0.000 0.301 21 H C 2.120 177.474 175.328 0.043 0.000 1.082 21 H CA 1.694 57.788 56.048 0.076 0.000 1.342 21 H CB -0.135 29.660 29.762 0.054 0.000 1.389 21 H HN 0.444 nan 8.280 nan 0.000 0.511 22 Q N 1.180 121.061 119.800 0.135 0.000 2.119 22 Q HA -0.141 4.199 4.340 0.000 0.000 0.201 22 Q C 2.457 178.475 176.000 0.030 0.000 0.972 22 Q CA 0.943 56.785 55.803 0.065 0.000 0.847 22 Q CB 0.154 28.912 28.738 0.033 0.000 0.903 22 Q HN 0.267 nan 8.270 nan 0.000 0.433 23 R N 0.009 120.511 120.500 0.002 0.000 2.083 23 R HA -0.195 4.145 4.340 0.000 0.000 0.237 23 R C 2.345 178.655 176.300 0.016 0.000 1.137 23 R CA 1.489 57.578 56.100 -0.018 0.000 0.951 23 R CB -0.400 29.858 30.300 -0.069 0.000 0.851 23 R HN 0.337 nan 8.270 nan 0.000 0.434 24 L N 1.184 122.427 121.223 0.034 0.000 2.012 24 L HA -0.156 4.184 4.340 0.000 0.000 0.210 24 L C 2.212 179.098 176.870 0.028 0.000 1.073 24 L CA 1.872 56.729 54.840 0.029 0.000 0.748 24 L CB -0.551 41.515 42.059 0.013 0.000 0.891 24 L HN 0.094 nan 8.230 nan 0.000 0.431 25 R N -1.274 119.249 120.500 0.038 0.000 2.105 25 R HA -0.162 4.178 4.340 0.000 0.000 0.239 25 R C 2.104 178.420 176.300 0.026 0.000 1.135 25 R CA 1.371 57.492 56.100 0.036 0.000 0.967 25 R CB -0.470 29.857 30.300 0.045 0.000 0.861 25 R HN 0.272 nan 8.270 nan 0.000 0.442 26 L N 0.470 121.706 121.223 0.022 0.000 1.976 26 L HA -0.147 4.193 4.340 0.000 0.000 0.209 26 L C 2.057 178.935 176.870 0.013 0.000 1.071 26 L CA 1.725 56.575 54.840 0.016 0.000 0.746 26 L CB -0.963 41.101 42.059 0.007 0.000 0.890 26 L HN 0.241 nan 8.230 nan 0.000 0.432 27 L N -0.887 120.344 121.223 0.012 0.000 2.265 27 L HA -0.221 4.119 4.340 0.000 0.000 0.215 27 L C 2.270 179.147 176.870 0.012 0.000 1.117 27 L CA 0.828 55.675 54.840 0.011 0.000 0.782 27 L CB -0.557 41.510 42.059 0.014 0.000 0.914 27 L HN 0.284 nan 8.230 nan 0.000 0.441 28 K N 0.074 120.482 120.400 0.014 0.000 2.442 28 K HA -0.114 4.206 4.320 0.000 0.000 0.198 28 K C 2.284 178.890 176.600 0.010 0.000 1.044 28 K CA 1.351 57.646 56.287 0.012 0.000 0.948 28 K CB -0.064 32.445 32.500 0.015 0.000 0.762 28 K HN 0.429 nan 8.250 nan 0.000 0.472 29 S N -0.681 115.025 115.700 0.011 0.000 2.406 29 S HA -0.014 4.457 4.470 0.000 0.000 0.228 29 S C 1.752 176.356 174.600 0.007 0.000 1.020 29 S CA 0.876 59.082 58.200 0.009 0.000 0.965 29 S CB -0.108 63.099 63.200 0.011 0.000 0.798 29 S HN 0.431 nan 8.310 nan 0.000 0.488 30 G N 1.061 109.865 108.800 0.007 0.000 2.225 30 G HA2 -0.264 3.696 3.960 0.000 0.000 0.254 30 G HA3 -0.264 3.696 3.960 0.000 0.000 0.254 30 G C 0.079 174.981 174.900 0.004 0.000 0.988 30 G CA 0.382 45.485 45.100 0.005 0.000 0.625 30 G HN 0.627 nan 8.290 nan 0.000 0.527 31 K N 1.075 121.478 120.400 0.005 0.000 2.090 31 K HA 0.519 4.839 4.320 0.000 0.000 0.250 31 K C -2.254 174.347 176.600 0.002 0.000 1.004 31 K CA -1.739 54.551 56.287 0.004 0.000 0.919 31 K CB 0.709 33.212 32.500 0.006 0.000 1.045 31 K HN 0.047 nan 8.250 nan 0.000 0.471 32 P HA 0.134 nan 4.420 nan 0.000 0.273 32 P C -1.002 176.297 177.300 -0.002 0.000 1.250 32 P CA -0.257 62.841 63.100 -0.003 0.000 0.793 32 P CB 0.598 32.295 31.700 -0.006 0.000 1.011 33 R N 0.844 121.340 120.500 -0.005 0.000 2.445 33 R HA 0.427 4.767 4.340 0.000 0.000 0.308 33 R C -0.738 175.555 176.300 -0.011 0.000 0.961 33 R CA -1.010 55.087 56.100 -0.006 0.000 0.862 33 R CB 0.866 31.161 30.300 -0.008 0.000 1.144 33 R HN 0.333 nan 8.270 nan 0.000 0.447 34 L N 4.792 126.009 121.223 -0.009 0.000 2.356 34 L HA 0.192 4.532 4.340 0.000 0.000 0.282 34 L C -0.779 176.079 176.870 -0.019 0.000 1.132 34 L CA -0.161 54.669 54.840 -0.017 0.000 0.923 34 L CB 0.916 42.966 42.059 -0.014 0.000 1.278 34 L HN 0.324 nan 8.230 nan 0.000 0.436 35 V N 5.613 125.511 119.914 -0.026 0.000 2.397 35 V HA 0.408 4.528 4.120 0.000 0.000 0.262 35 V C 0.870 176.939 176.094 -0.042 0.000 1.047 35 V CA 0.059 62.340 62.300 -0.032 0.000 1.003 35 V CB 0.213 32.017 31.823 -0.032 0.000 1.037 35 V HN 0.885 nan 8.190 nan 0.000 0.480 36 A N 7.659 130.452 122.820 -0.045 0.000 2.253 36 A HA 0.813 5.133 4.320 0.000 0.000 0.316 36 A C -0.005 177.540 177.584 -0.065 0.000 1.327 36 A CA -0.668 51.335 52.037 -0.057 0.000 0.917 36 A CB 0.395 19.363 19.000 -0.054 0.000 1.162 36 A HN 0.655 nan 8.150 nan 0.000 0.535 37 R N 1.387 121.846 120.500 -0.069 0.000 2.854 37 R HA 0.663 5.003 4.340 0.000 0.000 0.271 37 R C -1.008 175.249 176.300 -0.070 0.000 0.994 37 R CA -0.594 55.467 56.100 -0.064 0.000 0.945 37 R CB 2.112 32.380 30.300 -0.052 0.000 1.194 37 R HN 0.886 nan 8.270 nan 0.000 0.476 38 K N -1.117 119.250 120.400 -0.054 0.000 2.525 38 K HA 0.538 4.858 4.320 0.000 0.000 0.254 38 K C -0.700 175.889 176.600 -0.018 0.000 0.934 38 K CA -0.716 55.545 56.287 -0.044 0.000 0.802 38 K CB 2.307 34.781 32.500 -0.044 0.000 1.295 38 K HN 0.384 nan 8.250 nan 0.000 0.433 39 S N 0.459 116.160 115.700 0.003 0.000 2.747 39 S HA 0.258 4.728 4.470 0.000 0.000 0.300 39 S C 0.457 175.062 174.600 0.009 0.000 1.121 39 S CA -0.723 57.493 58.200 0.026 0.000 0.995 39 S CB 0.932 64.183 63.200 0.085 0.000 1.113 39 S HN 0.698 nan 8.310 nan 0.000 0.547 40 N N 1.154 119.858 118.700 0.007 0.000 2.149 40 N HA -0.016 4.724 4.740 0.000 0.000 0.188 40 N C 1.086 176.572 175.510 -0.039 0.000 1.019 40 N CA 1.379 54.424 53.050 -0.009 0.000 0.857 40 N CB -0.112 38.373 38.487 -0.003 0.000 0.997 40 N HN 0.522 nan 8.380 nan 0.000 0.426 41 K N -1.448 118.904 120.400 -0.080 0.000 2.365 41 K HA 0.133 4.453 4.320 0.000 0.000 0.195 41 K C 0.136 176.508 176.600 -0.381 0.000 1.079 41 K CA 0.247 56.390 56.287 -0.240 0.000 0.979 41 K CB 0.613 32.909 32.500 -0.340 0.000 0.929 41 K HN 0.190 nan 8.250 nan 0.000 0.523 42 H N -0.547 118.544 119.070 0.034 0.000 2.812 42 H HA 0.461 5.017 4.556 0.000 0.000 0.355 42 H C -0.923 174.338 175.328 -0.112 0.000 1.207 42 H CA -0.793 55.251 56.048 -0.007 0.000 1.217 42 H CB 2.027 31.851 29.762 0.104 0.000 1.874 42 H HN -0.300 nan 8.280 nan 0.000 0.581 43 V N 1.292 121.169 119.914 -0.061 0.000 2.638 43 V HA 0.363 4.483 4.120 0.000 0.000 0.306 43 V C -0.235 175.669 176.094 -0.316 0.000 1.052 43 V CA -0.796 61.415 62.300 -0.147 0.000 0.885 43 V CB 2.575 34.351 31.823 -0.078 0.000 0.999 43 V HN 0.633 nan 8.190 nan 0.000 0.424 44 R N 3.415 123.761 120.500 -0.257 0.000 2.561 44 R HA 0.854 5.194 4.340 0.000 0.000 0.297 44 R C -0.895 175.328 176.300 -0.128 0.000 0.969 44 R CA -0.256 55.700 56.100 -0.241 0.000 0.879 44 R CB 1.888 32.061 30.300 -0.212 0.000 1.178 44 R HN 0.865 nan 8.270 nan 0.000 0.445 45 A N 4.190 126.947 122.820 -0.105 0.000 2.330 45 A HA 0.490 4.810 4.320 0.000 0.000 0.313 45 A C -1.199 176.350 177.584 -0.057 0.000 1.124 45 A CA -0.668 51.322 52.037 -0.078 0.000 0.774 45 A CB 1.497 20.444 19.000 -0.089 0.000 1.198 45 A HN 0.780 nan 8.150 nan 0.000 0.465 46 Q N 1.585 121.358 119.800 -0.045 0.000 2.372 46 Q HA 0.487 4.827 4.340 0.000 0.000 0.273 46 Q C -1.391 174.591 176.000 -0.030 0.000 1.078 46 Q CA -0.843 54.940 55.803 -0.032 0.000 0.806 46 Q CB 2.620 31.344 28.738 -0.024 0.000 1.332 46 Q HN 0.551 nan 8.270 nan 0.000 0.435 47 L N 3.115 124.322 121.223 -0.026 0.000 2.264 47 L HA 0.456 4.796 4.340 0.000 0.000 0.287 47 L C -0.704 176.156 176.870 -0.017 0.000 1.039 47 L CA -0.342 54.484 54.840 -0.023 0.000 0.829 47 L CB 1.016 43.060 42.059 -0.024 0.000 1.211 47 L HN 0.454 nan 8.230 nan 0.000 0.427 48 V N 2.689 122.595 119.914 -0.015 0.000 2.547 48 V HA 0.597 4.717 4.120 0.000 0.000 0.299 48 V C 0.379 176.469 176.094 -0.008 0.000 1.040 48 V CA -0.466 61.827 62.300 -0.011 0.000 0.913 48 V CB 2.132 33.947 31.823 -0.013 0.000 0.992 48 V HN 0.747 nan 8.190 nan 0.000 0.449 49 T N 3.227 117.778 114.554 -0.005 0.000 2.916 49 T HA 0.617 4.967 4.350 0.000 0.000 0.292 49 T C -0.908 173.792 174.700 -0.000 0.000 1.055 49 T CA -0.455 61.644 62.100 -0.003 0.000 1.009 49 T CB 1.415 70.281 68.868 -0.003 0.000 1.118 49 T HN 0.385 nan 8.240 nan 0.000 0.497 50 L N 2.592 123.816 121.223 0.002 0.000 2.397 50 L HA 0.684 5.024 4.340 0.000 0.000 0.271 50 L C 0.655 177.528 176.870 0.004 0.000 1.148 50 L CA 0.715 55.558 54.840 0.004 0.000 0.825 50 L CB 0.729 42.792 42.059 0.006 0.000 1.117 50 L HN 0.811 nan 8.230 nan 0.000 0.456 51 G N 3.100 111.903 108.800 0.006 0.000 2.660 51 G HA2 0.527 4.487 3.960 0.000 0.000 0.294 51 G HA3 0.527 4.487 3.960 0.000 0.000 0.294 51 G C -2.348 172.556 174.900 0.007 0.000 1.369 51 G CA -0.724 44.379 45.100 0.005 0.000 0.912 51 G HN 0.471 nan 8.290 nan 0.000 0.479 52 P HA -0.113 nan 4.420 nan 0.000 0.216 52 P C 1.121 178.425 177.300 0.006 0.000 1.157 52 P CA 1.131 64.234 63.100 0.005 0.000 0.880 52 P CB 0.318 32.020 31.700 0.003 0.000 0.791 53 N N -1.179 117.525 118.700 0.006 0.000 2.230 53 N HA 0.249 4.989 4.740 0.000 0.000 0.202 53 N C 0.859 176.375 175.510 0.011 0.000 1.119 53 N CA 0.730 53.785 53.050 0.008 0.000 0.851 53 N CB 1.217 39.708 38.487 0.006 0.000 0.990 53 N HN 0.195 nan 8.380 nan 0.000 0.497 54 G N 0.102 108.909 108.800 0.012 0.000 2.368 54 G HA2 -0.078 3.882 3.960 0.000 0.000 0.302 54 G HA3 -0.078 3.882 3.960 0.000 0.000 0.302 54 G C -1.876 173.030 174.900 0.011 0.000 1.329 54 G CA -0.835 44.274 45.100 0.015 0.000 0.935 54 G HN -0.084 nan 8.290 nan 0.000 0.590 55 D N 0.206 120.612 120.400 0.010 0.000 2.361 55 D HA 0.421 5.062 4.640 0.000 0.000 0.239 55 D C -0.544 175.757 176.300 0.002 0.000 1.200 55 D CA 0.449 54.452 54.000 0.005 0.000 0.915 55 D CB 1.018 41.819 40.800 0.000 0.000 1.170 55 D HN 0.276 nan 8.370 nan 0.000 0.444 56 D N 0.339 120.739 120.400 -0.000 0.000 2.505 56 D HA 0.164 4.804 4.640 0.000 0.000 0.250 56 D C -0.704 175.594 176.300 -0.004 0.000 1.164 56 D CA -0.335 53.664 54.000 -0.001 0.000 0.870 56 D CB 1.398 42.197 40.800 -0.001 0.000 1.160 56 D HN 0.035 nan 8.370 nan 0.000 0.549 57 T N 3.260 117.812 114.554 -0.004 0.000 2.737 57 T HA 0.106 4.456 4.350 0.000 0.000 0.296 57 T C 1.501 176.197 174.700 -0.006 0.000 0.922 57 T CA -0.341 61.755 62.100 -0.006 0.000 1.079 57 T CB 1.029 69.894 68.868 -0.006 0.000 0.892 57 T HN 0.137 nan 8.240 nan 0.000 0.514 58 L N 2.749 123.967 121.223 -0.009 0.000 2.354 58 L HA 0.495 4.835 4.340 0.000 0.000 0.212 58 L C 1.127 177.991 176.870 -0.010 0.000 1.091 58 L CA 0.659 55.494 54.840 -0.009 0.000 0.828 58 L CB -0.475 41.578 42.059 -0.009 0.000 0.973 58 L HN 0.803 nan 8.230 nan 0.000 0.461 59 A N -1.844 120.968 122.820 -0.014 0.000 2.608 59 A HA 0.755 5.075 4.320 0.000 0.000 0.292 59 A C -0.786 176.786 177.584 -0.020 0.000 1.066 59 A CA 0.106 52.133 52.037 -0.016 0.000 0.676 59 A CB 1.156 20.142 19.000 -0.022 0.000 1.277 59 A HN 0.018 nan 8.150 nan 0.000 0.413 60 S N -0.658 115.030 115.700 -0.020 0.000 2.611 60 S HA 0.962 5.432 4.470 0.000 0.000 0.268 60 S C -0.746 173.840 174.600 -0.022 0.000 1.156 60 S CA -0.176 58.011 58.200 -0.022 0.000 0.817 60 S CB 1.228 64.423 63.200 -0.007 0.000 1.122 60 S HN 2.585 nan 8.310 nan 0.000 0.466 61 A N 1.143 123.947 122.820 -0.028 0.000 2.488 61 A HA 0.749 5.069 4.320 0.000 0.000 0.295 61 A C -1.365 176.213 177.584 -0.010 0.000 1.045 61 A CA -0.506 51.514 52.037 -0.028 0.000 0.703 61 A CB 1.243 20.193 19.000 -0.083 0.000 1.271 61 A HN 0.963 nan 8.150 nan 0.000 0.400 62 H N 1.519 120.543 119.070 -0.077 0.000 2.573 62 H HA 0.464 5.020 4.556 0.000 0.000 0.351 62 H C 1.338 176.608 175.328 -0.097 0.000 1.163 62 H CA 0.312 56.306 56.048 -0.089 0.000 1.205 62 H CB 2.354 32.049 29.762 -0.111 0.000 1.605 62 H HN 0.758 nan 8.280 nan 0.000 0.525 63 S N 1.830 117.510 115.700 -0.033 0.000 2.442 63 S HA -0.205 4.266 4.470 0.000 0.000 0.236 63 S C 2.058 176.757 174.600 0.165 0.000 1.007 63 S CA 1.237 59.475 58.200 0.064 0.000 0.965 63 S CB -0.372 62.909 63.200 0.135 0.000 0.773 63 S HN 0.637 nan 8.310 nan 0.000 0.504 64 S N 3.603 119.437 115.700 0.222 0.000 2.348 64 S HA -0.200 4.270 4.470 0.000 0.000 0.221 64 S C 1.432 176.063 174.600 0.052 0.000 1.033 64 S CA 1.211 59.410 58.200 -0.001 0.000 1.010 64 S CB -1.127 61.874 63.200 -0.332 0.000 0.891 64 S HN 0.727 nan 8.310 nan 0.000 0.442 65 D N 1.327 121.756 120.400 0.048 0.000 2.368 65 D HA 0.004 4.644 4.640 0.000 0.000 0.250 65 D C 1.455 177.856 176.300 0.169 0.000 1.142 65 D CA 0.089 54.148 54.000 0.098 0.000 0.925 65 D CB -0.181 40.680 40.800 0.101 0.000 0.896 65 D HN 0.335 nan 8.370 nan 0.000 0.525 66 L N 1.249 122.533 121.223 0.102 0.000 2.127 66 L HA 0.093 4.433 4.340 0.000 0.000 0.203 66 L C 2.482 179.494 176.870 0.237 0.000 1.080 66 L CA 1.112 55.979 54.840 0.045 0.000 0.768 66 L CB -0.794 41.131 42.059 -0.224 0.000 0.924 66 L HN 0.066 nan 8.230 nan 0.000 0.444 67 A N -0.741 122.234 122.820 0.259 0.000 1.948 67 A HA -0.313 4.007 4.320 0.000 0.000 0.220 67 A C 2.232 179.941 177.584 0.208 0.000 1.177 67 A CA 1.861 54.061 52.037 0.272 0.000 0.636 67 A CB -0.795 18.317 19.000 0.188 0.000 0.815 67 A HN 0.599 nan 8.150 nan 0.000 0.449 68 E N -1.707 118.599 120.200 0.175 0.000 2.339 68 E HA -0.234 4.116 4.350 0.000 0.000 0.201 68 E C 0.437 176.950 176.600 -0.145 0.000 1.015 68 E CA 1.389 57.799 56.400 0.016 0.000 0.841 68 E CB -0.160 29.544 29.700 0.008 0.000 0.754 68 E HN 0.802 nan 8.360 nan 0.000 0.508 69 Y N -1.211 119.134 120.300 0.075 0.000 2.612 69 Y HA 0.374 4.924 4.550 0.000 0.000 0.250 69 Y C 0.661 176.644 175.900 0.139 0.000 1.175 69 Y CA 0.107 58.255 58.100 0.080 0.000 1.205 69 Y CB 1.608 40.094 38.460 0.043 0.000 1.201 69 Y HN 0.086 nan 8.280 nan 0.000 0.532 70 G N 0.103 109.079 108.800 0.293 0.000 2.754 70 G HA2 -0.205 3.755 3.960 0.000 0.000 0.215 70 G HA3 -0.205 3.755 3.960 0.000 0.000 0.215 70 G C -0.846 174.330 174.900 0.459 0.000 1.121 70 G CA -0.678 44.620 45.100 0.329 0.000 0.954 70 G HN 0.312 nan 8.290 nan 0.000 0.511 71 W N 1.727 123.085 121.300 0.098 0.000 2.499 71 W HA 0.566 5.226 4.660 0.000 0.000 0.320 71 W C 0.145 176.647 176.519 -0.029 0.000 1.010 71 W CA -0.673 56.639 57.345 -0.055 0.000 1.267 71 W CB 1.525 30.932 29.460 -0.088 0.000 1.316 71 W HN 0.363 nan 8.180 nan 0.000 0.431 72 E N 3.458 123.482 120.200 -0.293 0.000 2.481 72 E HA 0.208 4.558 4.350 0.000 0.000 0.198 72 E C 0.620 176.659 176.600 -0.935 0.000 1.027 72 E CA 0.120 56.336 56.400 -0.306 0.000 0.900 72 E CB 0.588 30.340 29.700 0.086 0.000 0.993 72 E HN 0.354 nan 8.360 nan 0.000 0.482 73 A N 1.713 123.521 122.820 -1.687 0.000 2.259 73 A HA 0.479 4.800 4.320 0.000 0.000 0.278 73 A C -2.296 174.822 177.584 -0.775 0.000 1.107 73 A CA -1.178 49.801 52.037 -1.765 0.000 0.828 73 A CB -0.003 17.831 19.000 -1.943 0.000 1.111 73 A HN 0.040 nan 8.150 nan 0.000 0.498 74 P HA 0.190 nan 4.420 nan 0.000 0.274 74 P C 0.523 177.879 177.300 0.094 0.000 1.264 74 P CA 0.618 63.580 63.100 -0.231 0.000 0.795 74 P CB 0.388 31.927 31.700 -0.269 0.000 1.064 75 T N -5.276 109.320 114.554 0.070 0.000 3.111 75 T HA 0.305 4.655 4.350 0.000 0.000 0.284 75 T C 0.975 175.714 174.700 0.065 0.000 0.983 75 T CA -0.091 62.101 62.100 0.153 0.000 0.900 75 T CB -0.445 68.569 68.868 0.244 0.000 1.132 75 T HN 0.426 nan 8.240 nan 0.000 0.531 76 G N 2.164 110.979 108.800 0.024 0.000 4.098 76 G HA2 0.471 4.431 3.960 0.000 0.000 0.300 76 G HA3 0.471 4.431 3.960 0.000 0.000 0.300 76 G C -0.251 174.689 174.900 0.066 0.000 1.187 76 G CA -0.758 44.352 45.100 0.018 0.000 0.964 76 G HN 0.632 nan 8.290 nan 0.000 0.559 77 N N -1.740 117.025 118.700 0.108 0.000 3.038 77 N HA 0.436 5.177 4.740 0.000 0.000 0.307 77 N C 1.286 176.877 175.510 0.135 0.000 1.441 77 N CA -1.044 52.091 53.050 0.143 0.000 0.772 77 N CB 0.707 39.308 38.487 0.190 0.000 1.651 77 N HN -0.246 nan 8.380 nan 0.000 0.593 78 M N -0.807 118.886 119.600 0.156 0.000 2.065 78 M HA -0.016 4.464 4.480 0.000 0.000 0.259 78 M C -0.883 175.473 176.300 0.092 0.000 1.069 78 M CA 1.881 57.243 55.300 0.103 0.000 1.110 78 M CB -2.333 30.309 32.600 0.070 0.000 1.328 78 M HN 0.487 nan 8.290 nan 0.000 0.405 79 P HA -0.112 nan 4.420 nan 0.000 0.216 79 P C 1.909 179.318 177.300 0.183 0.000 1.150 79 P CA 1.554 64.715 63.100 0.102 0.000 0.837 79 P CB -0.076 31.773 31.700 0.248 0.000 0.786 80 S N -0.846 114.930 115.700 0.126 0.000 2.348 80 S HA -0.193 4.277 4.470 0.000 0.000 0.221 80 S C 2.001 176.585 174.600 -0.026 0.000 1.033 80 S CA 1.536 59.714 58.200 -0.037 0.000 1.010 80 S CB -1.149 62.100 63.200 0.080 0.000 0.891 80 S HN 0.066 nan 8.310 nan 0.000 0.442 81 A N 0.381 123.229 122.820 0.046 0.000 1.892 81 A HA -0.127 4.193 4.320 0.000 0.000 0.218 81 A C 2.041 179.663 177.584 0.064 0.000 1.188 81 A CA 2.012 54.070 52.037 0.035 0.000 0.631 81 A CB -1.427 17.604 19.000 0.052 0.000 0.822 81 A HN 0.796 nan 8.150 nan 0.000 0.447 82 Y N 0.533 120.861 120.300 0.046 0.000 2.049 82 Y HA -0.223 4.327 4.550 0.000 0.000 0.277 82 Y C 2.063 177.994 175.900 0.051 0.000 1.143 82 Y CA 2.165 60.330 58.100 0.108 0.000 1.115 82 Y CB -0.514 38.096 38.460 0.250 0.000 0.975 82 Y HN 0.207 nan 8.280 nan 0.000 0.487 83 L N -0.389 120.982 121.223 0.247 0.000 2.089 83 L HA -0.310 4.030 4.340 0.000 0.000 0.213 83 L C 2.321 179.056 176.870 -0.226 0.000 1.079 83 L CA 1.923 56.732 54.840 -0.052 0.000 0.758 83 L CB -1.046 40.888 42.059 -0.207 0.000 0.891 83 L HN 0.329 nan 8.230 nan 0.000 0.433 84 T N -0.478 113.960 114.554 -0.194 0.000 2.777 84 T HA -0.107 4.243 4.350 0.000 0.000 0.266 84 T C 1.866 176.452 174.700 -0.190 0.000 1.040 84 T CA 1.297 63.284 62.100 -0.189 0.000 1.141 84 T CB -0.475 68.304 68.868 -0.149 0.000 0.868 84 T HN 0.583 nan 8.240 nan 0.000 0.444 85 G N 1.389 110.066 108.800 -0.205 0.000 2.402 85 G HA2 -0.132 3.828 3.960 0.000 0.000 0.216 85 G HA3 -0.132 3.828 3.960 0.000 0.000 0.216 85 G C 1.521 176.270 174.900 -0.252 0.000 1.162 85 G CA 0.667 45.642 45.100 -0.209 0.000 0.777 85 G HN 0.418 nan 8.290 nan 0.000 0.539 86 L N 0.078 121.086 121.223 -0.359 0.000 2.046 86 L HA 0.042 4.382 4.340 0.000 0.000 0.208 86 L C 2.509 179.243 176.870 -0.227 0.000 1.077 86 L CA 1.511 56.158 54.840 -0.321 0.000 0.747 86 L CB -0.464 41.371 42.059 -0.372 0.000 0.896 86 L HN 0.202 nan 8.230 nan 0.000 0.432 87 L N -0.165 120.915 121.223 -0.239 0.000 2.005 87 L HA -0.046 4.294 4.340 0.000 0.000 0.207 87 L C 2.539 179.312 176.870 -0.162 0.000 1.072 87 L CA 2.131 56.832 54.840 -0.232 0.000 0.744 87 L CB -1.250 40.640 42.059 -0.282 0.000 0.895 87 L HN 0.266 nan 8.230 nan 0.000 0.433 88 A N -0.473 122.262 122.820 -0.143 0.000 1.908 88 A HA -0.104 4.216 4.320 0.000 0.000 0.218 88 A C 2.334 179.862 177.584 -0.094 0.000 1.181 88 A CA 1.728 53.704 52.037 -0.101 0.000 0.627 88 A CB -1.656 17.288 19.000 -0.094 0.000 0.818 88 A HN 0.555 nan 8.150 nan 0.000 0.445 89 G N -0.054 108.677 108.800 -0.115 0.000 2.480 89 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 89 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 89 G C 1.568 176.418 174.900 -0.083 0.000 1.200 89 G CA 1.102 46.142 45.100 -0.100 0.000 0.782 89 G HN 0.434 nan 8.290 nan 0.000 0.554 90 L N -0.106 121.060 121.223 -0.095 0.000 2.013 90 L HA -0.176 4.164 4.340 0.000 0.000 0.212 90 L C 3.213 180.051 176.870 -0.054 0.000 1.073 90 L CA 1.629 56.424 54.840 -0.074 0.000 0.753 90 L CB -0.389 41.617 42.059 -0.089 0.000 0.890 90 L HN 0.182 nan 8.230 nan 0.000 0.432 91 R N -0.375 120.091 120.500 -0.057 0.000 2.120 91 R HA -0.136 4.204 4.340 0.000 0.000 0.234 91 R C 2.419 178.701 176.300 -0.031 0.000 1.123 91 R CA 1.158 57.236 56.100 -0.036 0.000 0.975 91 R CB -0.509 29.771 30.300 -0.033 0.000 0.866 91 R HN 0.398 nan 8.270 nan 0.000 0.446 92 A N 1.209 124.005 122.820 -0.039 0.000 1.865 92 A HA -0.207 4.113 4.320 0.000 0.000 0.217 92 A C 2.069 179.637 177.584 -0.027 0.000 1.191 92 A CA 1.176 53.193 52.037 -0.032 0.000 0.623 92 A CB -0.378 18.599 19.000 -0.039 0.000 0.826 92 A HN 0.207 nan 8.150 nan 0.000 0.444 93 Q N -0.549 119.233 119.800 -0.030 0.000 2.152 93 Q HA -0.198 4.142 4.340 0.000 0.000 0.206 93 Q C 1.977 177.966 176.000 -0.017 0.000 0.985 93 Q CA 1.476 57.264 55.803 -0.024 0.000 0.863 93 Q CB -0.354 28.368 28.738 -0.028 0.000 0.904 93 Q HN 0.646 nan 8.270 nan 0.000 0.422 94 E N 0.437 120.627 120.200 -0.017 0.000 2.031 94 E HA -0.115 4.235 4.350 0.000 0.000 0.193 94 E C 1.684 178.279 176.600 -0.008 0.000 0.994 94 E CA 1.209 57.603 56.400 -0.010 0.000 0.800 94 E CB -0.182 29.514 29.700 -0.007 0.000 0.752 94 E HN 0.310 nan 8.360 nan 0.000 0.447 95 A N -0.480 122.335 122.820 -0.010 0.000 2.239 95 A HA 0.172 4.492 4.320 0.000 0.000 0.209 95 A C 1.635 179.214 177.584 -0.008 0.000 1.171 95 A CA 1.414 53.446 52.037 -0.008 0.000 0.768 95 A CB -0.313 18.682 19.000 -0.009 0.000 0.790 95 A HN 0.346 nan 8.150 nan 0.000 0.478 96 G N -2.154 106.640 108.800 -0.009 0.000 2.195 96 G HA2 -0.201 3.759 3.960 0.000 0.000 0.224 96 G HA3 -0.201 3.759 3.960 0.000 0.000 0.224 96 G C 0.230 175.124 174.900 -0.009 0.000 0.990 96 G CA -0.011 45.085 45.100 -0.008 0.000 0.639 96 G HN 0.736 nan 8.290 nan 0.000 0.514 97 V N 1.122 121.029 119.914 -0.012 0.000 2.655 97 V HA 0.325 4.445 4.120 0.000 0.000 0.300 97 V C 1.224 177.309 176.094 -0.014 0.000 1.044 97 V CA 1.206 63.498 62.300 -0.013 0.000 1.095 97 V CB 1.392 33.206 31.823 -0.016 0.000 0.952 97 V HN 0.478 nan 8.190 nan 0.000 0.485 98 E N 2.435 122.628 120.200 -0.012 0.000 2.474 98 E HA 0.155 4.505 4.350 0.000 0.000 0.215 98 E C 0.201 176.795 176.600 -0.010 0.000 0.867 98 E CA 0.045 56.438 56.400 -0.012 0.000 1.135 98 E CB 1.040 30.735 29.700 -0.008 0.000 1.147 98 E HN 0.931 nan 8.360 nan 0.000 0.534 99 E N 0.342 120.537 120.200 -0.008 0.000 2.413 99 E HA 0.773 5.123 4.350 0.000 0.000 0.277 99 E C -1.276 175.323 176.600 -0.003 0.000 0.958 99 E CA -1.128 55.270 56.400 -0.004 0.000 0.779 99 E CB 2.442 32.144 29.700 0.002 0.000 1.278 99 E HN -0.005 nan 8.360 nan 0.000 0.456 100 A N 0.924 123.745 122.820 0.001 0.000 2.599 100 A HA 0.623 4.943 4.320 0.000 0.000 0.290 100 A C -1.597 175.996 177.584 0.015 0.000 1.101 100 A CA -0.692 51.347 52.037 0.003 0.000 0.674 100 A CB 1.874 20.870 19.000 -0.006 0.000 1.277 100 A HN 0.339 nan 8.150 nan 0.000 0.419 101 V N 1.121 121.044 119.914 0.016 0.000 2.540 101 V HA 0.440 4.560 4.120 0.000 0.000 0.302 101 V C -0.439 175.673 176.094 0.030 0.000 1.035 101 V CA -0.535 61.782 62.300 0.028 0.000 0.873 101 V CB 1.472 33.309 31.823 0.023 0.000 0.992 101 V HN 0.892 nan 8.190 nan 0.000 0.428 102 L N 4.498 125.751 121.223 0.051 0.000 2.477 102 L HA 0.346 4.687 4.340 0.000 0.000 0.272 102 L C -0.048 176.848 176.870 0.043 0.000 1.157 102 L CA 0.754 55.628 54.840 0.058 0.000 0.889 102 L CB 0.352 42.480 42.059 0.115 0.000 1.158 102 L HN 0.726 nan 8.230 nan 0.000 0.473 103 D N 5.472 125.882 120.400 0.016 0.000 2.460 103 D HA 0.147 4.787 4.640 0.000 0.000 0.232 103 D C 0.650 176.938 176.300 -0.021 0.000 1.079 103 D CA -0.374 53.625 54.000 -0.003 0.000 0.864 103 D CB 0.715 41.507 40.800 -0.015 0.000 1.048 103 D HN 0.632 nan 8.370 nan 0.000 0.523 104 I N 1.109 121.662 120.570 -0.029 0.000 3.810 104 I HA 0.384 4.554 4.170 0.000 0.000 0.322 104 I C 1.123 177.199 176.117 -0.067 0.000 1.288 104 I CA -0.234 61.027 61.300 -0.066 0.000 1.143 104 I CB -0.192 37.738 38.000 -0.117 0.000 1.012 104 I HN 0.405 nan 8.210 nan 0.000 0.423 105 G N 2.896 111.663 108.800 -0.054 0.000 2.634 105 G HA2 -0.349 3.611 3.960 0.000 0.000 0.309 105 G HA3 -0.349 3.611 3.960 0.000 0.000 0.309 105 G C 0.381 175.248 174.900 -0.054 0.000 1.265 105 G CA 0.659 45.724 45.100 -0.058 0.000 0.998 105 G HN 0.421 nan 8.290 nan 0.000 0.551 106 L N 1.523 122.714 121.223 -0.053 0.000 2.645 106 L HA 0.228 4.568 4.340 0.000 0.000 0.234 106 L C 0.955 177.795 176.870 -0.050 0.000 1.165 106 L CA -0.162 54.652 54.840 -0.044 0.000 0.944 106 L CB -0.682 41.355 42.059 -0.036 0.000 1.149 106 L HN 0.315 nan 8.230 nan 0.000 0.446 107 N N -0.922 117.737 118.700 -0.069 0.000 2.493 107 N HA 0.203 4.943 4.740 0.000 0.000 0.275 107 N C -0.222 175.229 175.510 -0.099 0.000 1.186 107 N CA -0.138 52.859 53.050 -0.089 0.000 0.978 107 N CB 0.936 39.351 38.487 -0.120 0.000 1.184 107 N HN -0.077 nan 8.380 nan 0.000 0.487 108 S N 1.159 116.797 115.700 -0.104 0.000 2.554 108 S HA 0.253 4.723 4.470 0.000 0.000 0.278 108 S C -2.010 172.497 174.600 -0.156 0.000 1.242 108 S CA -0.978 57.168 58.200 -0.091 0.000 1.051 108 S CB 1.255 64.421 63.200 -0.057 0.000 0.986 108 S HN 0.441 nan 8.310 nan 0.000 0.502 109 P HA 0.062 nan 4.420 nan 0.000 0.279 109 P C -0.322 177.036 177.300 0.097 0.000 1.451 109 P CA 0.101 63.175 63.100 -0.045 0.000 0.783 109 P CB -0.771 31.024 31.700 0.160 0.000 1.490 110 T N 2.818 117.357 114.554 -0.024 0.000 2.866 110 T HA 0.031 4.381 4.350 0.000 0.000 0.293 110 T C -2.201 172.625 174.700 0.211 0.000 1.005 110 T CA -0.444 61.692 62.100 0.060 0.000 1.162 110 T CB -0.414 68.447 68.868 -0.011 0.000 0.968 110 T HN 0.055 nan 8.240 nan 0.000 0.530 111 P HA 0.195 nan 4.420 nan 0.000 0.263 111 P C 1.012 178.426 177.300 0.191 0.000 1.195 111 P CA 0.745 63.989 63.100 0.240 0.000 0.762 111 P CB 0.290 32.055 31.700 0.108 0.000 0.799 112 G N 1.829 110.782 108.800 0.255 0.000 2.179 112 G HA2 -0.253 3.707 3.960 0.000 0.000 0.260 112 G HA3 -0.253 3.707 3.960 0.000 0.000 0.260 112 G C 0.597 175.570 174.900 0.123 0.000 0.977 112 G CA 0.139 45.329 45.100 0.150 0.000 0.641 112 G HN 0.549 nan 8.290 nan 0.000 0.533 113 S N -0.474 115.310 115.700 0.141 0.000 2.617 113 S HA 0.336 4.806 4.470 0.000 0.000 0.255 113 S C 1.587 176.196 174.600 0.016 0.000 1.318 113 S CA 0.495 58.697 58.200 0.002 0.000 0.978 113 S CB 0.806 63.926 63.200 -0.134 0.000 0.961 113 S HN 0.423 nan 8.310 nan 0.000 0.582 114 K N 0.564 120.944 120.400 -0.032 0.000 2.167 114 K HA -0.047 4.273 4.320 0.000 0.000 0.203 114 K C 1.981 178.568 176.600 -0.022 0.000 1.052 114 K CA 1.010 57.295 56.287 -0.003 0.000 0.956 114 K CB -0.425 32.069 32.500 -0.010 0.000 0.735 114 K HN 0.541 nan 8.250 nan 0.000 0.451 115 V N -1.442 118.397 119.914 -0.125 0.000 2.626 115 V HA -0.172 3.948 4.120 0.000 0.000 0.252 115 V C 1.811 177.890 176.094 -0.025 0.000 1.067 115 V CA 1.407 63.621 62.300 -0.143 0.000 1.081 115 V CB -0.899 30.757 31.823 -0.279 0.000 0.686 115 V HN 0.162 nan 8.190 nan 0.000 0.468 116 F N 0.803 120.763 119.950 0.016 0.000 2.416 116 F HA 0.249 4.776 4.527 0.000 0.000 0.296 116 F C 2.683 178.515 175.800 0.053 0.000 1.099 116 F CA 0.549 58.567 58.000 0.030 0.000 1.427 116 F CB -0.155 38.866 39.000 0.035 0.000 1.079 116 F HN 0.255 nan 8.300 nan 0.000 0.536 117 A N 0.865 123.832 122.820 0.245 0.000 1.897 117 A HA -0.120 4.200 4.320 0.000 0.000 0.215 117 A C 2.063 179.748 177.584 0.168 0.000 1.181 117 A CA 1.140 53.322 52.037 0.243 0.000 0.620 117 A CB -0.923 18.201 19.000 0.207 0.000 0.821 117 A HN 0.351 nan 8.150 nan 0.000 0.443 118 I N -0.345 120.273 120.570 0.079 0.000 2.248 118 I HA -0.339 3.831 4.170 0.000 0.000 0.248 118 I C 2.807 178.905 176.117 -0.031 0.000 1.107 118 I CA 1.951 63.243 61.300 -0.013 0.000 1.373 118 I CB -0.375 37.609 38.000 -0.027 0.000 1.055 118 I HN 0.562 nan 8.210 nan 0.000 0.418 119 Q N 1.085 120.912 119.800 0.046 0.000 2.079 119 Q HA -0.266 4.074 4.340 0.000 0.000 0.200 119 Q C 2.161 178.143 176.000 -0.030 0.000 0.974 119 Q CA 1.739 57.559 55.803 0.028 0.000 0.840 119 Q CB -0.022 28.791 28.738 0.124 0.000 0.898 119 Q HN 0.517 nan 8.270 nan 0.000 0.430 120 E N -0.855 119.367 120.200 0.036 0.000 2.150 120 E HA -0.137 4.213 4.350 0.000 0.000 0.193 120 E C 1.798 178.373 176.600 -0.043 0.000 0.985 120 E CA 1.043 57.469 56.400 0.043 0.000 0.814 120 E CB -0.245 29.594 29.700 0.232 0.000 0.752 120 E HN 0.515 nan 8.360 nan 0.000 0.466 121 G N 0.778 109.417 108.800 -0.270 0.000 2.421 121 G HA2 -0.259 3.701 3.960 0.000 0.000 0.216 121 G HA3 -0.259 3.701 3.960 0.000 0.000 0.216 121 G C 1.666 176.331 174.900 -0.392 0.000 1.171 121 G CA 0.866 45.488 45.100 -0.796 0.000 0.775 121 G HN 0.401 nan 8.290 nan 0.000 0.543 122 A N 0.614 123.290 122.820 -0.241 0.000 1.933 122 A HA 0.058 4.378 4.320 0.000 0.000 0.218 122 A C 2.401 179.903 177.584 -0.137 0.000 1.175 122 A CA 1.231 53.170 52.037 -0.164 0.000 0.628 122 A CB -0.332 18.600 19.000 -0.113 0.000 0.814 122 A HN 0.393 nan 8.150 nan 0.000 0.444 123 I N -0.183 120.301 120.570 -0.144 0.000 2.252 123 I HA -0.218 3.952 4.170 0.000 0.000 0.245 123 I C 1.635 177.684 176.117 -0.113 0.000 1.102 123 I CA 1.422 62.634 61.300 -0.147 0.000 1.385 123 I CB -0.446 37.407 38.000 -0.246 0.000 1.064 123 I HN 0.232 nan 8.210 nan 0.000 0.414 124 D N 1.143 121.484 120.400 -0.099 0.000 2.263 124 D HA -0.108 4.532 4.640 0.000 0.000 0.208 124 D C 2.075 178.341 176.300 -0.057 0.000 0.971 124 D CA 1.181 55.150 54.000 -0.052 0.000 0.867 124 D CB -0.031 40.789 40.800 0.034 0.000 0.929 124 D HN 0.333 nan 8.370 nan 0.000 0.492 125 A N -0.257 122.509 122.820 -0.090 0.000 2.209 125 A HA 0.304 4.625 4.320 0.000 0.000 0.212 125 A C 1.809 179.357 177.584 -0.059 0.000 1.158 125 A CA 1.337 53.326 52.037 -0.080 0.000 0.742 125 A CB -0.156 18.780 19.000 -0.105 0.000 0.790 125 A HN 0.281 nan 8.150 nan 0.000 0.472 126 G N -2.506 106.260 108.800 -0.056 0.000 2.179 126 G HA2 -0.126 3.834 3.960 0.000 0.000 0.220 126 G HA3 -0.126 3.834 3.960 0.000 0.000 0.220 126 G C -0.143 174.733 174.900 -0.040 0.000 0.990 126 G CA 0.030 45.105 45.100 -0.042 0.000 0.646 126 G HN 0.373 nan 8.290 nan 0.000 0.517 127 L N 2.249 123.441 121.223 -0.051 0.000 2.349 127 L HA 0.464 4.804 4.340 0.000 0.000 0.275 127 L C -0.170 176.679 176.870 -0.035 0.000 1.115 127 L CA -0.570 54.245 54.840 -0.042 0.000 0.820 127 L CB 0.948 42.977 42.059 -0.050 0.000 1.135 127 L HN 0.095 nan 8.230 nan 0.000 0.445 128 D N 6.181 126.572 120.400 -0.015 0.000 2.339 128 D HA 0.321 4.961 4.640 0.000 0.000 0.241 128 D C -0.311 176.000 176.300 0.019 0.000 1.183 128 D CA 0.391 54.395 54.000 0.006 0.000 0.859 128 D CB 0.796 41.603 40.800 0.012 0.000 1.067 128 D HN 0.292 nan 8.370 nan 0.000 0.484 129 I N 3.305 123.900 120.570 0.040 0.000 2.478 129 I HA 0.188 4.358 4.170 0.000 0.000 0.287 129 I C -2.446 173.780 176.117 0.181 0.000 1.042 129 I CA -2.280 59.059 61.300 0.066 0.000 1.067 129 I CB 2.470 40.480 38.000 0.017 0.000 1.233 129 I HN -0.124 nan 8.210 nan 0.000 0.431 130 P HA 0.012 nan 4.420 nan 0.000 0.258 130 P C -0.929 176.452 177.300 0.134 0.000 1.187 130 P CA 0.745 63.900 63.100 0.092 0.000 0.767 130 P CB 0.088 31.810 31.700 0.038 0.000 0.770 131 H N 1.677 120.725 119.070 -0.036 0.000 3.015 131 H HA 0.538 5.094 4.556 0.000 0.000 0.282 131 H C -1.365 173.909 175.328 -0.089 0.000 1.508 131 H CA -0.893 55.116 56.048 -0.065 0.000 1.209 131 H CB 1.299 31.023 29.762 -0.065 0.000 1.869 131 H HN 0.150 nan 8.280 nan 0.000 0.591 132 N N 0.504 119.125 118.700 -0.132 0.000 2.558 132 N HA 0.089 4.829 4.740 0.000 0.000 0.285 132 N C -0.293 175.165 175.510 -0.088 0.000 1.112 132 N CA -0.261 52.679 53.050 -0.183 0.000 0.857 132 N CB 1.519 39.903 38.487 -0.173 0.000 1.376 132 N HN 0.507 nan 8.380 nan 0.000 0.526 133 D N 1.056 121.440 120.400 -0.027 0.000 2.133 133 D HA -0.214 4.426 4.640 0.000 0.000 0.195 133 D C 0.528 176.807 176.300 -0.034 0.000 0.997 133 D CA 1.612 55.623 54.000 0.019 0.000 0.840 133 D CB 0.105 40.917 40.800 0.021 0.000 0.947 133 D HN 0.736 nan 8.370 nan 0.000 0.452 134 D N -0.218 120.148 120.400 -0.057 0.000 2.332 134 D HA -0.034 4.606 4.640 0.000 0.000 0.244 134 D C 1.111 177.367 176.300 -0.072 0.000 1.136 134 D CA -0.015 53.956 54.000 -0.050 0.000 0.884 134 D CB 0.257 41.033 40.800 -0.039 0.000 0.906 134 D HN 0.052 nan 8.370 nan 0.000 0.520 135 V N -0.289 119.541 119.914 -0.139 0.000 3.477 135 V HA 0.254 4.375 4.120 0.000 0.000 0.297 135 V C -0.006 175.973 176.094 -0.192 0.000 1.433 135 V CA -0.214 61.957 62.300 -0.214 0.000 1.052 135 V CB 0.014 31.560 31.823 -0.463 0.000 0.895 135 V HN 0.210 nan 8.190 nan 0.000 0.438 136 L N 1.606 122.765 121.223 -0.106 0.000 2.307 136 L HA 0.707 5.047 4.340 0.000 0.000 0.282 136 L C 0.735 177.640 176.870 0.059 0.000 1.051 136 L CA -0.256 54.591 54.840 0.011 0.000 0.804 136 L CB 1.229 43.307 42.059 0.032 0.000 1.197 136 L HN 0.172 nan 8.230 nan 0.000 0.431 137 A N 2.376 125.251 122.820 0.092 0.000 2.492 137 A HA 0.104 4.425 4.320 0.000 0.000 0.236 137 A C 0.040 177.673 177.584 0.082 0.000 1.078 137 A CA -0.406 51.664 52.037 0.056 0.000 0.773 137 A CB 0.009 19.019 19.000 0.016 0.000 1.023 137 A HN 0.838 nan 8.150 nan 0.000 0.504 138 D N 0.837 121.276 120.400 0.065 0.000 2.341 138 D HA -0.099 4.541 4.640 0.000 0.000 0.245 138 D C 1.176 177.587 176.300 0.184 0.000 1.106 138 D CA -0.558 53.511 54.000 0.114 0.000 0.905 138 D CB 0.414 41.263 40.800 0.081 0.000 1.202 138 D HN 0.812 nan 8.370 nan 0.000 0.426 139 W N 1.516 122.791 121.300 -0.042 0.000 2.244 139 W HA -0.387 4.273 4.660 0.000 0.000 0.336 139 W C 1.845 178.305 176.519 -0.099 0.000 1.352 139 W CA 1.304 58.609 57.345 -0.067 0.000 1.343 139 W CB 0.033 29.475 29.460 -0.030 0.000 1.111 139 W HN 0.441 nan 8.180 nan 0.000 0.481 140 Q N -0.205 119.579 119.800 -0.026 0.000 2.077 140 Q HA -0.274 4.067 4.340 0.000 0.000 0.206 140 Q C 2.102 177.982 176.000 -0.199 0.000 0.989 140 Q CA 2.111 57.813 55.803 -0.169 0.000 0.853 140 Q CB -1.010 27.704 28.738 -0.040 0.000 0.907 140 Q HN 0.487 nan 8.270 nan 0.000 0.418 141 R N -0.083 120.353 120.500 -0.106 0.000 2.096 141 R HA -0.108 4.232 4.340 0.000 0.000 0.235 141 R C 2.055 178.249 176.300 -0.176 0.000 1.127 141 R CA 1.699 57.745 56.100 -0.090 0.000 0.968 141 R CB -0.046 30.153 30.300 -0.169 0.000 0.861 141 R HN 0.243 nan 8.270 nan 0.000 0.440 142 T N 0.375 114.753 114.554 -0.293 0.000 2.788 142 T HA -0.109 4.241 4.350 0.000 0.000 0.268 142 T C 1.726 175.833 174.700 -0.988 0.000 1.044 142 T CA 1.355 63.180 62.100 -0.459 0.000 1.139 142 T CB -0.170 68.463 68.868 -0.391 0.000 0.867 142 T HN 0.362 nan 8.240 nan 0.000 0.454 143 R N 0.358 120.132 120.500 -1.209 0.000 2.152 143 R HA 0.069 4.409 4.340 0.000 0.000 0.232 143 R C 1.815 177.734 176.300 -0.635 0.000 1.117 143 R CA 0.960 56.219 56.100 -1.402 0.000 0.981 143 R CB -0.129 29.684 30.300 -0.811 0.000 0.870 143 R HN 0.536 nan 8.270 nan 0.000 0.451 144 G N -1.380 107.242 108.800 -0.296 0.000 2.143 144 G HA2 -0.223 3.737 3.960 0.000 0.000 0.175 144 G HA3 -0.223 3.737 3.960 0.000 0.000 0.175 144 G C 0.743 175.570 174.900 -0.122 0.000 1.004 144 G CA 0.129 45.172 45.100 -0.095 0.000 0.671 144 G HN 0.391 nan 8.290 nan 0.000 0.512 145 A N 1.032 123.824 122.820 -0.047 0.000 1.883 145 A HA -0.062 4.258 4.320 0.000 0.000 0.217 145 A C 2.155 179.724 177.584 -0.024 0.000 1.186 145 A CA 2.424 54.441 52.037 -0.034 0.000 0.624 145 A CB -0.905 18.082 19.000 -0.022 0.000 0.822 145 A HN 1.386 nan 8.150 nan 0.000 0.444 146 H N -0.643 118.396 119.070 -0.052 0.000 2.431 146 H HA -0.136 4.421 4.556 0.000 0.000 0.297 146 H C 1.895 177.222 175.328 -0.002 0.000 1.115 146 H CA 1.678 57.704 56.048 -0.035 0.000 1.277 146 H CB -0.861 28.868 29.762 -0.055 0.000 1.372 146 H HN 0.517 nan 8.280 nan 0.000 0.516 147 I N 0.600 120.805 120.570 -0.607 0.000 2.716 147 I HA -0.023 4.147 4.170 0.000 0.000 0.259 147 I C 2.550 178.591 176.117 -0.128 0.000 1.172 147 I CA 0.796 61.897 61.300 -0.333 0.000 1.478 147 I CB -0.317 37.457 38.000 -0.376 0.000 1.104 147 I HN 0.309 nan 8.210 nan 0.000 0.439 148 A N 0.871 123.619 122.820 -0.120 0.000 1.841 148 A HA -0.226 4.094 4.320 0.000 0.000 0.214 148 A C 2.063 179.624 177.584 -0.038 0.000 1.195 148 A CA 1.732 53.724 52.037 -0.074 0.000 0.611 148 A CB -0.726 18.242 19.000 -0.053 0.000 0.835 148 A HN 0.511 nan 8.150 nan 0.000 0.443 149 E N -1.606 118.591 120.200 -0.005 0.000 2.219 149 E HA -0.237 4.113 4.350 0.000 0.000 0.198 149 E C 1.797 178.446 176.600 0.083 0.000 0.998 149 E CA 1.413 57.830 56.400 0.027 0.000 0.818 149 E CB -0.293 29.429 29.700 0.038 0.000 0.741 149 E HN 0.748 nan 8.360 nan 0.000 0.477 150 Y N 1.782 122.031 120.300 -0.085 0.000 2.263 150 Y HA -0.136 4.414 4.550 0.000 0.000 0.292 150 Y C 1.846 177.687 175.900 -0.098 0.000 1.130 150 Y CA 1.051 59.102 58.100 -0.082 0.000 1.179 150 Y CB -0.002 38.401 38.460 -0.095 0.000 0.998 150 Y HN -0.048 nan 8.280 nan 0.000 0.532 151 D N -0.306 120.017 120.400 -0.127 0.000 2.347 151 D HA -0.130 4.510 4.640 0.000 0.000 0.215 151 D C 1.507 177.715 176.300 -0.152 0.000 0.976 151 D CA 0.530 54.393 54.000 -0.228 0.000 0.884 151 D CB 0.248 40.915 40.800 -0.223 0.000 0.915 151 D HN 0.384 nan 8.370 nan 0.000 0.526 152 E N 0.572 120.720 120.200 -0.087 0.000 2.107 152 E HA -0.072 4.278 4.350 0.000 0.000 0.191 152 E C 0.891 177.453 176.600 -0.063 0.000 0.982 152 E CA 0.770 57.135 56.400 -0.058 0.000 0.809 152 E CB -0.032 29.653 29.700 -0.024 0.000 0.756 152 E HN 0.280 nan 8.360 nan 0.000 0.459 153 Q N 0.584 120.345 119.800 -0.064 0.000 2.600 153 Q HA 0.044 4.384 4.340 0.000 0.000 0.276 153 Q C 0.276 176.196 176.000 -0.132 0.000 1.006 153 Q CA -0.538 55.226 55.803 -0.064 0.000 0.942 153 Q CB 0.024 28.756 28.738 -0.011 0.000 1.383 153 Q HN 0.184 nan 8.270 nan 0.000 0.414 154 L N 0.960 122.109 121.223 -0.124 0.000 2.275 154 L HA -0.188 4.152 4.340 0.000 0.000 0.169 154 L C 1.442 178.247 176.870 -0.108 0.000 0.967 154 L CA 2.352 57.111 54.840 -0.135 0.000 2.085 154 L CB -0.117 41.879 42.059 -0.105 0.000 2.056 154 L HN 0.670 nan 8.230 nan 0.000 0.650 155 E N -2.317 117.833 120.200 -0.083 0.000 4.182 155 E HA -0.172 4.178 4.350 0.000 0.000 0.326 155 E C -0.547 176.015 176.600 -0.063 0.000 0.591 155 E CA 0.906 57.269 56.400 -0.063 0.000 1.969 155 E CB -0.921 28.745 29.700 -0.057 0.000 1.831 155 E HN 0.693 nan 8.360 nan 0.000 0.515 156 E N 0.683 120.833 120.200 -0.083 0.000 2.343 156 E HA 0.304 4.654 4.350 0.000 0.000 0.288 156 E C -2.823 173.717 176.600 -0.100 0.000 0.907 156 E CA -1.773 54.583 56.400 -0.075 0.000 0.792 156 E CB 1.998 31.659 29.700 -0.064 0.000 1.275 156 E HN -0.046 nan 8.360 nan 0.000 0.402 157 P HA -0.115 nan 4.420 nan 0.000 0.259 157 P C 0.537 177.771 177.300 -0.109 0.000 1.163 157 P CA -0.018 63.029 63.100 -0.090 0.000 0.760 157 P CB 0.485 32.163 31.700 -0.037 0.000 0.762 158 L N 4.989 126.088 121.223 -0.205 0.000 2.042 158 L HA -0.107 4.233 4.340 0.000 0.000 0.210 158 L C 0.375 177.199 176.870 -0.076 0.000 1.076 158 L CA 1.802 56.490 54.840 -0.253 0.000 0.749 158 L CB -0.880 40.907 42.059 -0.452 0.000 0.893 158 L HN 0.246 nan 8.230 nan 0.000 0.432 159 Y N -0.656 119.640 120.300 -0.008 0.000 2.308 159 Y HA 0.275 4.825 4.550 0.000 0.000 0.329 159 Y C 1.633 177.539 175.900 0.010 0.000 1.111 159 Y CA -0.354 57.758 58.100 0.019 0.000 1.179 159 Y CB 1.042 39.540 38.460 0.063 0.000 1.201 159 Y HN 0.015 nan 8.280 nan 0.000 0.483 160 S N 2.574 118.383 115.700 0.182 0.000 2.374 160 S HA 0.019 4.489 4.470 0.000 0.000 0.207 160 S C 1.214 175.865 174.600 0.085 0.000 1.042 160 S CA 0.753 59.008 58.200 0.093 0.000 1.034 160 S CB -0.824 62.412 63.200 0.060 0.000 1.018 160 S HN 0.984 nan 8.310 nan 0.000 0.419 161 G N 1.199 110.037 108.800 0.064 0.000 2.720 161 G HA2 0.123 4.083 3.960 0.000 0.000 0.237 161 G HA3 0.123 4.083 3.960 0.000 0.000 0.237 161 G C -0.551 174.404 174.900 0.092 0.000 1.239 161 G CA -0.208 44.923 45.100 0.053 0.000 0.847 161 G HN 0.564 nan 8.290 nan 0.000 0.593 162 D N 0.848 121.295 120.400 0.078 0.000 2.428 162 D HA 0.165 4.806 4.640 0.000 0.000 0.221 162 D C 0.169 176.546 176.300 0.127 0.000 1.123 162 D CA -0.566 53.489 54.000 0.091 0.000 0.869 162 D CB 0.735 41.558 40.800 0.039 0.000 1.032 162 D HN 0.143 nan 8.370 nan 0.000 0.506 163 F N 3.736 123.699 119.950 0.022 0.000 2.622 163 F HA 0.145 4.672 4.527 0.000 0.000 0.288 163 F C -0.663 175.150 175.800 0.020 0.000 1.120 163 F CA 0.093 58.087 58.000 -0.011 0.000 1.423 163 F CB 0.360 39.318 39.000 -0.069 0.000 1.127 163 F HN 0.317 nan 8.300 nan 0.000 0.588 164 D N -1.430 118.880 120.400 -0.150 0.000 3.072 164 D HA 0.282 4.922 4.640 0.000 0.000 0.282 164 D C -0.056 176.196 176.300 -0.080 0.000 1.110 164 D CA -0.086 53.765 54.000 -0.247 0.000 0.723 164 D CB 0.150 40.635 40.800 -0.525 0.000 1.350 164 D HN 0.078 nan 8.370 nan 0.000 0.451 165 A N 0.561 123.320 122.820 -0.102 0.000 1.849 165 A HA 0.514 4.835 4.320 0.000 0.000 0.214 165 A C 1.942 179.458 177.584 -0.113 0.000 1.269 165 A CA 1.623 53.609 52.037 -0.084 0.000 0.605 165 A CB -1.075 17.878 19.000 -0.079 0.000 0.937 165 A HN 1.205 nan 8.150 nan 0.000 0.461 166 A N -0.089 122.663 122.820 -0.113 0.000 2.291 166 A HA 0.366 4.687 4.320 0.000 0.000 0.220 166 A C -0.116 177.403 177.584 -0.108 0.000 1.262 166 A CA 0.419 52.388 52.037 -0.112 0.000 0.867 166 A CB -0.805 18.142 19.000 -0.087 0.000 0.888 166 A HN 0.580 nan 8.150 nan 0.000 0.487 167 D N -1.915 118.419 120.400 -0.110 0.000 7.980 167 D HA -0.194 4.446 4.640 0.000 0.000 0.340 167 D C -0.500 175.776 176.300 -0.040 0.000 2.772 167 D CA 1.248 55.227 54.000 -0.034 0.000 1.761 167 D CB -0.444 40.355 40.800 -0.000 0.000 1.180 167 D HN 0.304 nan 8.370 nan 0.000 1.248 168 L N 0.162 121.429 121.223 0.074 0.000 2.568 168 L HA 0.239 4.579 4.340 0.000 0.000 0.262 168 L C -1.994 174.994 176.870 0.196 0.000 0.980 168 L CA -1.348 53.540 54.840 0.080 0.000 0.882 168 L CB 2.516 44.572 42.059 -0.006 0.000 1.198 168 L HN 0.121 nan 8.230 nan 0.000 0.425 169 P HA -0.010 nan 4.420 nan 0.000 0.231 169 P C 0.835 178.283 177.300 0.247 0.000 1.168 169 P CA 0.567 63.761 63.100 0.157 0.000 0.779 169 P CB 0.491 32.203 31.700 0.020 0.000 0.844 170 E N -1.887 118.427 120.200 0.189 0.000 2.268 170 E HA -0.176 4.174 4.350 0.000 0.000 0.195 170 E C 1.778 178.543 176.600 0.275 0.000 0.995 170 E CA 0.839 57.349 56.400 0.183 0.000 0.836 170 E CB -0.837 28.923 29.700 0.100 0.000 0.763 170 E HN 0.494 nan 8.360 nan 0.000 0.491 171 H N -1.472 117.719 119.070 0.201 0.000 2.428 171 H HA -0.102 4.454 4.556 0.000 0.000 0.296 171 H C 1.766 177.335 175.328 0.402 0.000 1.062 171 H CA 0.718 56.909 56.048 0.240 0.000 1.350 171 H CB 0.045 29.932 29.762 0.208 0.000 1.403 171 H HN 0.243 nan 8.280 nan 0.000 0.533 172 F N 1.949 122.138 119.950 0.398 0.000 2.095 172 F HA -0.238 4.289 4.527 0.000 0.000 0.298 172 F C 1.923 177.853 175.800 0.217 0.000 1.104 172 F CA 1.816 60.025 58.000 0.349 0.000 1.232 172 F CB -0.380 38.715 39.000 0.159 0.000 0.987 172 F HN 0.178 nan 8.300 nan 0.000 0.475 173 D N 0.483 120.960 120.400 0.129 0.000 2.104 173 D HA -0.202 4.438 4.640 0.000 0.000 0.194 173 D C 2.067 178.382 176.300 0.026 0.000 0.994 173 D CA 1.835 55.842 54.000 0.012 0.000 0.830 173 D CB -0.482 40.399 40.800 0.134 0.000 0.959 173 D HN 0.539 nan 8.370 nan 0.000 0.452 174 E N 0.423 120.712 120.200 0.148 0.000 2.038 174 E HA -0.186 4.164 4.350 0.000 0.000 0.195 174 E C 2.195 178.879 176.600 0.141 0.000 1.000 174 E CA 0.530 57.032 56.400 0.171 0.000 0.803 174 E CB -0.171 29.692 29.700 0.272 0.000 0.750 174 E HN 0.097 nan 8.360 nan 0.000 0.448 175 L N 1.644 122.970 121.223 0.171 0.000 2.017 175 L HA -0.186 4.154 4.340 0.000 0.000 0.208 175 L C 2.474 179.304 176.870 -0.067 0.000 1.073 175 L CA 1.893 56.786 54.840 0.087 0.000 0.745 175 L CB -0.523 41.592 42.059 0.094 0.000 0.894 175 L HN -0.032 nan 8.230 nan 0.000 0.432 176 R N -0.563 119.808 120.500 -0.216 0.000 2.073 176 R HA -0.243 4.097 4.340 0.000 0.000 0.234 176 R C 2.233 178.497 176.300 -0.060 0.000 1.134 176 R CA 1.739 57.720 56.100 -0.199 0.000 0.952 176 R CB -0.422 29.656 30.300 -0.369 0.000 0.850 176 R HN 0.431 nan 8.270 nan 0.000 0.433 177 E N 0.047 120.230 120.200 -0.028 0.000 2.097 177 E HA -0.156 4.194 4.350 0.000 0.000 0.196 177 E C 1.659 178.278 176.600 0.033 0.000 1.000 177 E CA 2.400 58.814 56.400 0.023 0.000 0.804 177 E CB -0.343 29.385 29.700 0.046 0.000 0.740 177 E HN 0.425 nan 8.360 nan 0.000 0.454 178 T N 0.567 115.148 114.554 0.044 0.000 2.788 178 T HA -0.075 4.275 4.350 0.000 0.000 0.268 178 T C 1.791 176.519 174.700 0.046 0.000 1.044 178 T CA 1.277 63.419 62.100 0.071 0.000 1.139 178 T CB -0.148 68.794 68.868 0.123 0.000 0.867 178 T HN 0.123 nan 8.240 nan 0.000 0.454 179 L N 0.063 121.278 121.223 -0.012 0.000 2.068 179 L HA 0.047 4.387 4.340 0.000 0.000 0.204 179 L C 2.177 179.029 176.870 -0.031 0.000 1.076 179 L CA 0.605 55.408 54.840 -0.063 0.000 0.753 179 L CB -0.576 41.399 42.059 -0.140 0.000 0.910 179 L HN 0.181 nan 8.230 nan 0.000 0.439 180 L N -0.171 121.045 121.223 -0.012 0.000 2.349 180 L HA -0.127 4.213 4.340 0.000 0.000 0.220 180 L C 1.173 178.049 176.870 0.009 0.000 1.130 180 L CA 1.224 56.065 54.840 0.002 0.000 0.791 180 L CB -0.956 41.115 42.059 0.021 0.000 0.918 180 L HN 0.264 nan 8.230 nan 0.000 0.444 181 D N -0.868 119.543 120.400 0.018 0.000 2.341 181 D HA 0.049 4.689 4.640 0.000 0.000 0.245 181 D C 1.196 177.512 176.300 0.026 0.000 1.106 181 D CA 0.623 54.639 54.000 0.027 0.000 0.905 181 D CB 1.816 42.639 40.800 0.039 0.000 1.202 181 D HN 0.093 nan 8.370 nan 0.000 0.426 182 G N 2.828 111.643 108.800 0.024 0.000 2.414 182 G HA2 -0.249 3.711 3.960 0.000 0.000 0.215 182 G HA3 -0.249 3.711 3.960 0.000 0.000 0.215 182 G C 1.102 176.022 174.900 0.033 0.000 1.188 182 G CA 0.528 45.642 45.100 0.023 0.000 0.783 182 G HN 0.625 nan 8.290 nan 0.000 0.537 183 D N 0.586 121.008 120.400 0.036 0.000 2.248 183 D HA -0.211 4.429 4.640 0.000 0.000 0.189 183 D C 1.620 177.953 176.300 0.056 0.000 1.011 183 D CA 0.900 54.924 54.000 0.040 0.000 0.868 183 D CB -0.464 40.361 40.800 0.040 0.000 0.931 183 D HN 0.360 nan 8.370 nan 0.000 0.449 184 I N 1.666 122.285 120.570 0.082 0.000 3.355 184 I HA -0.278 3.892 4.170 0.000 0.000 0.359 184 I C -0.156 176.041 176.117 0.134 0.000 1.137 184 I CA 0.791 62.176 61.300 0.142 0.000 1.554 184 I CB 0.407 38.500 38.000 0.154 0.000 1.240 184 I HN 0.029 nan 8.210 nan 0.000 0.483 185 E N 8.215 128.510 120.200 0.159 0.000 2.026 185 E HA 0.275 4.625 4.350 0.000 0.000 0.253 185 E C -0.147 176.564 176.600 0.185 0.000 1.056 185 E CA -0.412 56.051 56.400 0.104 0.000 0.927 185 E CB 0.509 30.217 29.700 0.014 0.000 1.172 185 E HN 0.497 nan 8.360 nan 0.000 0.445 186 L N 0.000 121.312 121.223 0.149 0.000 2.949 186 L HA 0.000 4.340 4.340 0.000 0.000 0.249 186 L CA 0.000 54.919 54.840 0.132 0.000 0.813 186 L CB 0.000 42.089 42.059 0.050 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502