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 2otj_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 0.000 177.339 177.584 -0.408 0.000 1.274 1 A CA 0.000 51.719 52.037 -0.529 0.000 0.836 1 A CB 0.000 18.468 19.000 -0.887 0.000 0.831 2 T N 0.349 114.580 114.554 -0.539 0.000 2.737 2 T HA 0.398 4.749 4.350 0.000 0.000 0.265 2 T C 1.094 175.757 174.700 -0.063 0.000 1.038 2 T CA 1.784 63.763 62.100 -0.202 0.000 1.144 2 T CB -0.271 68.545 68.868 -0.087 0.000 0.866 2 T HN 1.363 nan 8.240 nan 0.000 0.434 3 G N 0.193 109.000 108.800 0.012 0.000 2.815 3 G HA2 0.486 4.447 3.960 0.000 0.000 0.305 3 G HA3 0.486 4.447 3.960 0.000 0.000 0.305 3 G C -2.302 172.643 174.900 0.076 0.000 1.277 3 G CA -0.770 44.356 45.100 0.043 0.000 0.795 3 G HN -0.083 nan 8.290 nan 0.000 0.528 4 P HA 0.137 nan 4.420 nan 0.000 0.221 4 P C 1.660 179.001 177.300 0.068 0.000 1.155 4 P CA 0.418 63.550 63.100 0.055 0.000 0.812 4 P CB 0.356 32.076 31.700 0.033 0.000 0.801 5 R N -1.614 118.928 120.500 0.071 0.000 2.189 5 R HA -0.016 4.324 4.340 0.000 0.000 0.218 5 R C 0.490 176.829 176.300 0.065 0.000 1.074 5 R CA -0.024 56.108 56.100 0.054 0.000 0.991 5 R CB -0.495 29.830 30.300 0.042 0.000 0.883 5 R HN 0.198 nan 8.270 nan 0.000 0.457 6 Y N 1.792 122.090 120.300 -0.002 0.000 2.702 6 Y HA -0.129 4.421 4.550 0.000 0.000 0.336 6 Y C -0.039 175.859 175.900 -0.003 0.000 1.235 6 Y CA 0.399 58.498 58.100 -0.002 0.000 1.492 6 Y CB 0.435 38.894 38.460 -0.001 0.000 1.308 6 Y HN -0.250 nan 8.280 nan 0.000 0.589 7 K N 5.043 125.083 120.400 -0.600 0.000 2.367 7 K HA 0.467 4.787 4.320 0.000 0.000 0.263 7 K C -2.029 174.378 176.600 -0.322 0.000 1.000 7 K CA -0.504 55.580 56.287 -0.339 0.000 0.891 7 K CB 0.601 32.936 32.500 -0.274 0.000 1.117 7 K HN 0.425 nan 8.250 nan 0.000 0.443 8 V N 7.062 126.974 119.914 -0.003 0.000 2.407 8 V HA 0.374 4.494 4.120 0.000 0.000 0.278 8 V C -1.874 174.234 176.094 0.024 0.000 1.037 8 V CA -1.799 60.565 62.300 0.107 0.000 0.900 8 V CB 0.961 32.886 31.823 0.171 0.000 0.983 8 V HN 0.819 nan 8.190 nan 0.000 0.459 9 P HA 0.147 nan 4.420 nan 0.000 0.270 9 P C 0.061 177.363 177.300 0.003 0.000 1.227 9 P CA -0.217 62.886 63.100 0.005 0.000 0.788 9 P CB 0.364 32.083 31.700 0.032 0.000 0.926 10 M N 1.298 120.878 119.600 -0.033 0.000 2.252 10 M HA 0.015 4.495 4.480 0.000 0.000 0.333 10 M C 1.989 178.313 176.300 0.041 0.000 1.111 10 M CA 0.443 55.715 55.300 -0.048 0.000 1.140 10 M CB 0.210 32.685 32.600 -0.207 0.000 1.538 10 M HN 0.398 nan 8.290 nan 0.000 0.448 11 R N 1.774 122.304 120.500 0.050 0.000 2.112 11 R HA -0.172 4.168 4.340 0.000 0.000 0.242 11 R C 1.579 177.942 176.300 0.105 0.000 1.137 11 R CA 1.977 58.120 56.100 0.071 0.000 0.944 11 R CB -0.027 30.308 30.300 0.058 0.000 0.857 11 R HN 0.600 nan 8.270 nan 0.000 0.435 12 R N -0.295 120.306 120.500 0.169 0.000 2.339 12 R HA -0.080 4.260 4.340 0.000 0.000 0.199 12 R C 1.864 178.273 176.300 0.181 0.000 1.018 12 R CA 0.514 56.712 56.100 0.163 0.000 1.036 12 R CB -0.015 30.373 30.300 0.145 0.000 0.899 12 R HN 0.066 nan 8.270 nan 0.000 0.473 13 R N 0.891 121.515 120.500 0.207 0.000 2.175 13 R HA 0.109 4.449 4.340 0.000 0.000 0.202 13 R C 1.773 178.133 176.300 0.100 0.000 1.018 13 R CA 0.850 57.054 56.100 0.173 0.000 1.029 13 R CB 0.077 30.485 30.300 0.181 0.000 0.959 13 R HN -0.027 nan 8.270 nan 0.000 0.480 14 R N 0.456 121.007 120.500 0.085 0.000 2.073 14 R HA -0.053 4.287 4.340 0.000 0.000 0.234 14 R C 1.774 178.106 176.300 0.055 0.000 1.134 14 R CA 1.903 58.041 56.100 0.065 0.000 0.952 14 R CB -0.192 30.144 30.300 0.059 0.000 0.850 14 R HN 0.339 nan 8.270 nan 0.000 0.433 15 E N 0.147 120.381 120.200 0.055 0.000 2.409 15 E HA -0.021 4.329 4.350 0.000 0.000 0.198 15 E C 0.310 176.930 176.600 0.034 0.000 1.024 15 E CA 0.441 56.865 56.400 0.041 0.000 0.861 15 E CB 0.128 29.852 29.700 0.039 0.000 0.788 15 E HN 0.382 nan 8.360 nan 0.000 0.521 16 A N 1.123 123.969 122.820 0.042 0.000 2.667 16 A HA -0.291 4.029 4.320 0.000 0.000 0.298 16 A C 0.992 178.583 177.584 0.012 0.000 1.483 16 A CA 1.217 53.272 52.037 0.031 0.000 0.738 16 A CB -1.692 17.322 19.000 0.024 0.000 1.067 16 A HN 0.377 nan 8.150 nan 0.000 0.451 17 R N -1.309 119.194 120.500 0.004 0.000 2.412 17 R HA 0.132 4.472 4.340 0.000 0.000 0.212 17 R C -0.123 176.135 176.300 -0.070 0.000 0.878 17 R CA 0.917 57.003 56.100 -0.024 0.000 1.022 17 R CB 0.610 30.901 30.300 -0.015 0.000 1.265 17 R HN 0.476 nan 8.270 nan 0.000 0.620 18 T N 1.221 115.709 114.554 -0.109 0.000 2.809 18 T HA 0.118 4.468 4.350 0.000 0.000 0.284 18 T C -1.220 173.330 174.700 -0.249 0.000 0.992 18 T CA -0.624 61.312 62.100 -0.273 0.000 0.957 18 T CB 2.155 70.672 68.868 -0.585 0.000 0.942 18 T HN -0.088 nan 8.240 nan 0.000 0.439 19 D N 2.069 122.362 120.400 -0.179 0.000 2.441 19 D HA 0.154 4.794 4.640 0.000 0.000 0.221 19 D C 0.399 176.657 176.300 -0.070 0.000 1.156 19 D CA -0.512 53.460 54.000 -0.046 0.000 0.896 19 D CB 0.213 41.009 40.800 -0.006 0.000 1.028 19 D HN 0.519 nan 8.370 nan 0.000 0.509 20 Y N 1.792 122.115 120.300 0.039 0.000 2.333 20 Y HA -0.178 4.372 4.550 0.000 0.000 0.290 20 Y C 2.329 178.200 175.900 -0.048 0.000 1.144 20 Y CA 1.056 59.148 58.100 -0.013 0.000 1.228 20 Y CB 0.050 38.483 38.460 -0.043 0.000 0.985 20 Y HN 0.616 nan 8.280 nan 0.000 0.542 21 H N -0.603 118.547 119.070 0.134 0.000 2.363 21 H HA -0.174 4.382 4.556 0.000 0.000 0.301 21 H C 2.124 177.479 175.328 0.044 0.000 1.074 21 H CA 1.743 57.838 56.048 0.077 0.000 1.354 21 H CB -0.076 29.719 29.762 0.055 0.000 1.397 21 H HN 0.438 nan 8.280 nan 0.000 0.516 22 Q N 1.155 121.036 119.800 0.134 0.000 2.119 22 Q HA -0.138 4.202 4.340 0.000 0.000 0.201 22 Q C 2.444 178.460 176.000 0.026 0.000 0.972 22 Q CA 0.981 56.822 55.803 0.063 0.000 0.847 22 Q CB 0.157 28.915 28.738 0.032 0.000 0.903 22 Q HN 0.243 nan 8.270 nan 0.000 0.433 23 R N -0.039 120.462 120.500 0.002 0.000 2.083 23 R HA -0.189 4.151 4.340 0.000 0.000 0.237 23 R C 2.282 178.587 176.300 0.009 0.000 1.137 23 R CA 1.452 57.538 56.100 -0.023 0.000 0.951 23 R CB -0.392 29.860 30.300 -0.080 0.000 0.851 23 R HN 0.351 nan 8.270 nan 0.000 0.434 24 L N 1.181 122.419 121.223 0.024 0.000 2.012 24 L HA -0.144 4.196 4.340 0.000 0.000 0.210 24 L C 2.155 179.035 176.870 0.017 0.000 1.073 24 L CA 1.869 56.719 54.840 0.017 0.000 0.748 24 L CB -0.521 41.535 42.059 -0.005 0.000 0.891 24 L HN 0.098 nan 8.230 nan 0.000 0.431 25 R N -1.347 119.168 120.500 0.026 0.000 2.127 25 R HA -0.158 4.182 4.340 0.000 0.000 0.238 25 R C 2.054 178.365 176.300 0.018 0.000 1.134 25 R CA 1.216 57.332 56.100 0.026 0.000 0.975 25 R CB -0.438 29.884 30.300 0.037 0.000 0.865 25 R HN 0.269 nan 8.270 nan 0.000 0.447 26 L N 0.390 121.621 121.223 0.014 0.000 1.988 26 L HA -0.087 4.253 4.340 0.000 0.000 0.207 26 L C 1.915 178.789 176.870 0.007 0.000 1.071 26 L CA 1.654 56.499 54.840 0.009 0.000 0.744 26 L CB -0.740 41.318 42.059 -0.001 0.000 0.893 26 L HN 0.194 nan 8.230 nan 0.000 0.433 27 L N -0.876 120.351 121.223 0.006 0.000 2.261 27 L HA -0.239 4.101 4.340 0.000 0.000 0.216 27 L C 2.353 179.227 176.870 0.007 0.000 1.114 27 L CA 0.869 55.713 54.840 0.006 0.000 0.777 27 L CB -0.519 41.545 42.059 0.009 0.000 0.910 27 L HN 0.296 nan 8.230 nan 0.000 0.440 28 K N -0.021 120.384 120.400 0.008 0.000 2.209 28 K HA -0.139 4.181 4.320 0.000 0.000 0.204 28 K C 2.342 178.946 176.600 0.006 0.000 1.048 28 K CA 1.516 57.807 56.287 0.007 0.000 0.940 28 K CB -0.092 32.414 32.500 0.009 0.000 0.729 28 K HN 0.415 nan 8.250 nan 0.000 0.451 29 S N -0.456 115.248 115.700 0.006 0.000 2.399 29 S HA -0.074 4.397 4.470 0.000 0.000 0.231 29 S C 1.738 176.340 174.600 0.004 0.000 1.022 29 S CA 1.091 59.294 58.200 0.005 0.000 0.983 29 S CB -0.343 62.861 63.200 0.006 0.000 0.803 29 S HN 0.461 nan 8.310 nan 0.000 0.480 30 G N 0.899 109.701 108.800 0.003 0.000 2.199 30 G HA2 -0.257 3.703 3.960 0.000 0.000 0.254 30 G HA3 -0.257 3.703 3.960 0.000 0.000 0.254 30 G C -0.001 174.900 174.900 0.002 0.000 0.982 30 G CA 0.410 45.511 45.100 0.002 0.000 0.632 30 G HN 0.649 nan 8.290 nan 0.000 0.529 31 K N 0.816 121.217 120.400 0.002 0.000 2.095 31 K HA 0.535 4.856 4.320 0.000 0.000 0.252 31 K C -2.539 174.062 176.600 0.001 0.000 0.977 31 K CA -1.972 54.316 56.287 0.002 0.000 0.900 31 K CB 1.083 33.585 32.500 0.004 0.000 1.060 31 K HN -0.011 nan 8.250 nan 0.000 0.449 32 P HA 0.101 nan 4.420 nan 0.000 0.271 32 P C -0.916 176.381 177.300 -0.004 0.000 1.218 32 P CA -0.135 62.962 63.100 -0.004 0.000 0.780 32 P CB 0.579 32.275 31.700 -0.005 0.000 0.901 33 R N 1.689 122.184 120.500 -0.007 0.000 2.357 33 R HA 0.355 4.695 4.340 0.000 0.000 0.296 33 R C -0.262 176.029 176.300 -0.014 0.000 1.052 33 R CA -0.844 55.251 56.100 -0.009 0.000 0.988 33 R CB 0.345 30.636 30.300 -0.015 0.000 1.025 33 R HN 0.384 nan 8.270 nan 0.000 0.469 34 L N 4.484 125.699 121.223 -0.012 0.000 2.328 34 L HA 0.177 4.517 4.340 0.000 0.000 0.280 34 L C -0.784 176.069 176.870 -0.028 0.000 1.111 34 L CA -0.262 54.566 54.840 -0.020 0.000 0.909 34 L CB 1.008 43.058 42.059 -0.014 0.000 1.277 34 L HN 0.341 nan 8.230 nan 0.000 0.433 35 V N 5.385 125.279 119.914 -0.034 0.000 2.390 35 V HA 0.283 4.403 4.120 0.000 0.000 0.260 35 V C 0.942 177.004 176.094 -0.052 0.000 1.043 35 V CA 0.076 62.351 62.300 -0.042 0.000 1.047 35 V CB -0.048 31.752 31.823 -0.039 0.000 1.066 35 V HN 0.833 nan 8.190 nan 0.000 0.481 36 A N 7.642 130.426 122.820 -0.060 0.000 2.260 36 A HA 0.735 5.055 4.320 0.000 0.000 0.312 36 A C 0.126 177.661 177.584 -0.081 0.000 1.321 36 A CA -0.598 51.394 52.037 -0.075 0.000 0.928 36 A CB 0.198 19.148 19.000 -0.083 0.000 1.158 36 A HN 0.649 nan 8.150 nan 0.000 0.542 37 R N 2.276 122.728 120.500 -0.080 0.000 2.621 37 R HA 0.485 4.825 4.340 0.000 0.000 0.292 37 R C -0.700 175.553 176.300 -0.078 0.000 0.969 37 R CA -0.480 55.576 56.100 -0.074 0.000 0.887 37 R CB 2.126 32.390 30.300 -0.059 0.000 1.180 37 R HN 0.777 nan 8.270 nan 0.000 0.450 38 K N 0.287 120.649 120.400 -0.064 0.000 2.211 38 K HA 0.590 4.910 4.320 0.000 0.000 0.237 38 K C -0.185 176.397 176.600 -0.030 0.000 1.002 38 K CA -0.649 55.606 56.287 -0.054 0.000 0.885 38 K CB 1.836 34.306 32.500 -0.050 0.000 1.136 38 K HN 0.451 nan 8.250 nan 0.000 0.448 39 S N -0.757 114.935 115.700 -0.014 0.000 2.607 39 S HA 0.210 4.680 4.470 0.000 0.000 0.273 39 S C 0.172 174.768 174.600 -0.006 0.000 1.148 39 S CA -0.793 57.414 58.200 0.011 0.000 0.833 39 S CB 1.227 64.466 63.200 0.066 0.000 1.130 39 S HN 0.712 nan 8.310 nan 0.000 0.470 40 N N 1.159 119.854 118.700 -0.008 0.000 2.104 40 N HA -0.080 4.660 4.740 0.000 0.000 0.190 40 N C 0.987 176.459 175.510 -0.063 0.000 1.024 40 N CA 1.222 54.257 53.050 -0.026 0.000 0.853 40 N CB -0.058 38.417 38.487 -0.019 0.000 1.008 40 N HN 0.517 nan 8.380 nan 0.000 0.424 41 K N -0.897 119.437 120.400 -0.111 0.000 2.367 41 K HA 0.134 4.455 4.320 0.000 0.000 0.195 41 K C 0.157 176.498 176.600 -0.431 0.000 1.060 41 K CA 0.240 56.360 56.287 -0.278 0.000 1.022 41 K CB 0.598 32.872 32.500 -0.377 0.000 0.894 41 K HN 0.165 nan 8.250 nan 0.000 0.540 42 H N -0.854 118.221 119.070 0.008 0.000 2.864 42 H HA 0.449 5.005 4.556 0.000 0.000 0.354 42 H C -1.040 174.211 175.328 -0.128 0.000 1.208 42 H CA -0.812 55.214 56.048 -0.036 0.000 1.191 42 H CB 2.050 31.835 29.762 0.039 0.000 1.889 42 H HN -0.321 nan 8.280 nan 0.000 0.574 43 V N 1.421 121.294 119.914 -0.069 0.000 2.668 43 V HA 0.328 4.448 4.120 0.000 0.000 0.304 43 V C -0.294 175.620 176.094 -0.301 0.000 1.071 43 V CA -0.714 61.498 62.300 -0.148 0.000 0.894 43 V CB 2.611 34.384 31.823 -0.084 0.000 1.008 43 V HN 0.653 nan 8.190 nan 0.000 0.425 44 R N 3.762 124.106 120.500 -0.261 0.000 2.740 44 R HA 0.908 5.248 4.340 0.000 0.000 0.282 44 R C -0.948 175.274 176.300 -0.131 0.000 0.969 44 R CA -0.295 55.659 56.100 -0.243 0.000 0.918 44 R CB 2.084 32.251 30.300 -0.222 0.000 1.175 44 R HN 0.833 nan 8.270 nan 0.000 0.464 45 A N 3.608 126.368 122.820 -0.100 0.000 2.375 45 A HA 0.429 4.750 4.320 0.000 0.000 0.295 45 A C -1.377 176.175 177.584 -0.053 0.000 1.066 45 A CA -0.683 51.308 52.037 -0.076 0.000 0.722 45 A CB 1.741 20.690 19.000 -0.086 0.000 1.206 45 A HN 0.756 nan 8.150 nan 0.000 0.435 46 Q N 1.247 121.021 119.800 -0.043 0.000 2.377 46 Q HA 0.564 4.904 4.340 0.000 0.000 0.271 46 Q C -1.251 174.731 176.000 -0.029 0.000 1.077 46 Q CA -0.857 54.928 55.803 -0.030 0.000 0.820 46 Q CB 2.601 31.325 28.738 -0.023 0.000 1.347 46 Q HN 0.556 nan 8.270 nan 0.000 0.444 47 L N 2.935 124.144 121.223 -0.024 0.000 2.297 47 L HA 0.427 4.767 4.340 0.000 0.000 0.277 47 L C -1.022 175.839 176.870 -0.015 0.000 1.040 47 L CA -0.332 54.495 54.840 -0.021 0.000 0.867 47 L CB 1.121 43.168 42.059 -0.020 0.000 1.244 47 L HN 0.449 nan 8.230 nan 0.000 0.433 48 V N 2.577 122.482 119.914 -0.015 0.000 2.427 48 V HA 0.476 4.596 4.120 0.000 0.000 0.286 48 V C 0.574 176.662 176.094 -0.009 0.000 1.034 48 V CA -0.362 61.930 62.300 -0.012 0.000 0.893 48 V CB 1.910 33.724 31.823 -0.015 0.000 0.982 48 V HN 0.693 nan 8.190 nan 0.000 0.452 49 T N 4.116 118.666 114.554 -0.006 0.000 2.952 49 T HA 0.629 4.979 4.350 0.000 0.000 0.286 49 T C -0.737 173.962 174.700 -0.002 0.000 1.024 49 T CA -0.455 61.643 62.100 -0.004 0.000 1.029 49 T CB 1.316 70.182 68.868 -0.003 0.000 1.094 49 T HN 0.396 nan 8.240 nan 0.000 0.515 50 L N 2.464 123.687 121.223 0.000 0.000 2.305 50 L HA 0.695 5.036 4.340 0.000 0.000 0.281 50 L C 0.484 177.356 176.870 0.004 0.000 1.085 50 L CA 0.440 55.282 54.840 0.003 0.000 0.813 50 L CB 0.681 42.743 42.059 0.005 0.000 1.157 50 L HN 0.761 nan 8.230 nan 0.000 0.436 51 G N 3.687 112.491 108.800 0.006 0.000 2.630 51 G HA2 0.544 4.504 3.960 0.000 0.000 0.296 51 G HA3 0.544 4.504 3.960 0.000 0.000 0.296 51 G C -2.248 172.656 174.900 0.007 0.000 1.285 51 G CA -0.893 44.210 45.100 0.006 0.000 0.958 51 G HN 0.503 nan 8.290 nan 0.000 0.479 52 P HA -0.055 nan 4.420 nan 0.000 0.216 52 P C 0.974 178.279 177.300 0.008 0.000 1.150 52 P CA 1.002 64.106 63.100 0.006 0.000 0.837 52 P CB 0.357 32.059 31.700 0.004 0.000 0.786 53 N N -1.470 117.234 118.700 0.008 0.000 2.187 53 N HA 0.283 5.023 4.740 0.000 0.000 0.212 53 N C 0.771 176.289 175.510 0.013 0.000 1.152 53 N CA 0.632 53.688 53.050 0.010 0.000 0.872 53 N CB 1.458 39.949 38.487 0.008 0.000 1.025 53 N HN 0.144 nan 8.380 nan 0.000 0.514 54 G N 0.098 108.907 108.800 0.014 0.000 2.361 54 G HA2 -0.065 3.895 3.960 0.000 0.000 0.305 54 G HA3 -0.065 3.895 3.960 0.000 0.000 0.305 54 G C -1.941 172.966 174.900 0.011 0.000 1.367 54 G CA -0.885 44.225 45.100 0.016 0.000 0.951 54 G HN -0.093 nan 8.290 nan 0.000 0.615 55 D N 0.405 120.810 120.400 0.009 0.000 2.400 55 D HA 0.411 5.052 4.640 0.000 0.000 0.238 55 D C -0.445 175.856 176.300 0.001 0.000 1.157 55 D CA 0.533 54.535 54.000 0.003 0.000 0.889 55 D CB 0.902 41.700 40.800 -0.003 0.000 1.199 55 D HN 0.258 nan 8.370 nan 0.000 0.436 56 D N 0.446 120.846 120.400 -0.001 0.000 2.425 56 D HA 0.194 4.834 4.640 0.000 0.000 0.240 56 D C -0.523 175.775 176.300 -0.003 0.000 1.080 56 D CA -0.332 53.668 54.000 -0.001 0.000 0.836 56 D CB 1.303 42.103 40.800 -0.000 0.000 1.125 56 D HN -0.002 nan 8.370 nan 0.000 0.525 57 T N 3.050 117.602 114.554 -0.004 0.000 2.729 57 T HA 0.126 4.476 4.350 0.000 0.000 0.296 57 T C 1.444 176.141 174.700 -0.004 0.000 0.928 57 T CA -0.332 61.765 62.100 -0.005 0.000 1.045 57 T CB 0.847 69.713 68.868 -0.004 0.000 0.902 57 T HN 0.104 nan 8.240 nan 0.000 0.500 58 L N 2.840 124.059 121.223 -0.006 0.000 2.375 58 L HA 0.462 4.802 4.340 0.000 0.000 0.215 58 L C 1.133 178.000 176.870 -0.006 0.000 1.108 58 L CA 0.561 55.398 54.840 -0.006 0.000 0.830 58 L CB -0.156 41.899 42.059 -0.006 0.000 0.959 58 L HN 0.788 nan 8.230 nan 0.000 0.457 59 A N -1.446 121.368 122.820 -0.009 0.000 2.511 59 A HA 0.584 4.904 4.320 0.000 0.000 0.292 59 A C -0.145 177.431 177.584 -0.014 0.000 1.045 59 A CA -0.181 51.850 52.037 -0.010 0.000 0.870 59 A CB 0.497 19.488 19.000 -0.015 0.000 1.361 59 A HN 0.030 nan 8.150 nan 0.000 0.396 60 S N 1.167 116.863 115.700 -0.007 0.000 2.786 60 S HA 1.000 5.470 4.470 0.000 0.000 0.307 60 S C -0.033 174.563 174.600 -0.007 0.000 1.121 60 S CA -0.230 57.966 58.200 -0.007 0.000 0.975 60 S CB 1.949 65.153 63.200 0.007 0.000 1.220 60 S HN 2.536 nan 8.310 nan 0.000 0.550 61 A N 0.658 123.476 122.820 -0.003 0.000 2.547 61 A HA 0.551 4.871 4.320 0.000 0.000 0.300 61 A C -1.308 176.284 177.584 0.013 0.000 1.061 61 A CA -0.577 51.459 52.037 -0.001 0.000 0.808 61 A CB 0.482 19.453 19.000 -0.048 0.000 1.304 61 A HN 0.916 nan 8.150 nan 0.000 0.393 62 H N 1.791 120.825 119.070 -0.059 0.000 2.573 62 H HA 0.521 5.077 4.556 0.000 0.000 0.351 62 H C 1.390 176.668 175.328 -0.083 0.000 1.163 62 H CA 0.352 56.351 56.048 -0.082 0.000 1.205 62 H CB 2.378 32.073 29.762 -0.112 0.000 1.605 62 H HN 0.814 nan 8.280 nan 0.000 0.525 63 S N 1.730 117.403 115.700 -0.044 0.000 2.447 63 S HA -0.185 4.285 4.470 0.000 0.000 0.233 63 S C 1.986 176.694 174.600 0.179 0.000 1.006 63 S CA 1.168 59.399 58.200 0.051 0.000 0.957 63 S CB -0.290 62.962 63.200 0.086 0.000 0.773 63 S HN 0.616 nan 8.310 nan 0.000 0.507 64 S N 3.342 119.194 115.700 0.254 0.000 2.355 64 S HA -0.180 4.290 4.470 0.000 0.000 0.222 64 S C 1.298 175.942 174.600 0.074 0.000 1.031 64 S CA 1.072 59.299 58.200 0.045 0.000 0.993 64 S CB -1.237 61.768 63.200 -0.325 0.000 0.859 64 S HN 0.786 nan 8.310 nan 0.000 0.453 65 D N 0.773 121.212 120.400 0.065 0.000 2.346 65 D HA 0.130 4.770 4.640 0.000 0.000 0.248 65 D C 1.306 177.725 176.300 0.199 0.000 1.173 65 D CA -0.057 54.004 54.000 0.102 0.000 0.878 65 D CB -0.077 40.774 40.800 0.085 0.000 0.919 65 D HN 0.361 nan 8.370 nan 0.000 0.513 66 L N 0.472 121.787 121.223 0.155 0.000 2.127 66 L HA 0.262 4.602 4.340 0.000 0.000 0.203 66 L C 2.267 179.315 176.870 0.296 0.000 1.080 66 L CA 1.157 56.075 54.840 0.130 0.000 0.768 66 L CB -0.743 41.229 42.059 -0.145 0.000 0.924 66 L HN 0.146 nan 8.230 nan 0.000 0.444 67 A N -0.919 122.079 122.820 0.297 0.000 2.024 67 A HA -0.272 4.048 4.320 0.000 0.000 0.220 67 A C 2.216 179.926 177.584 0.211 0.000 1.164 67 A CA 1.682 53.916 52.037 0.329 0.000 0.643 67 A CB -0.734 18.414 19.000 0.246 0.000 0.806 67 A HN 0.591 nan 8.150 nan 0.000 0.451 68 E N -1.663 118.612 120.200 0.125 0.000 2.396 68 E HA -0.200 4.150 4.350 0.000 0.000 0.200 68 E C 0.382 176.795 176.600 -0.312 0.000 1.023 68 E CA 1.003 57.338 56.400 -0.108 0.000 0.857 68 E CB -0.101 29.483 29.700 -0.194 0.000 0.775 68 E HN 0.836 nan 8.360 nan 0.000 0.525 69 Y N -1.787 118.582 120.300 0.114 0.000 2.531 69 Y HA 0.337 4.887 4.550 0.000 0.000 0.249 69 Y C 1.179 177.182 175.900 0.172 0.000 1.168 69 Y CA 0.237 58.406 58.100 0.115 0.000 1.226 69 Y CB 1.773 40.286 38.460 0.087 0.000 1.177 69 Y HN 0.110 nan 8.280 nan 0.000 0.527 70 G N -1.535 107.454 108.800 0.315 0.000 2.173 70 G HA2 -0.213 3.747 3.960 0.000 0.000 0.142 70 G HA3 -0.213 3.747 3.960 0.000 0.000 0.142 70 G C -0.271 174.937 174.900 0.514 0.000 1.019 70 G CA -0.755 44.548 45.100 0.338 0.000 0.699 70 G HN 0.275 nan 8.290 nan 0.000 0.495 71 W N 1.334 122.762 121.300 0.213 0.000 2.311 71 W HA 0.585 5.246 4.660 0.000 0.000 0.310 71 W C 0.507 177.066 176.519 0.067 0.000 1.274 71 W CA 0.182 57.583 57.345 0.093 0.000 1.215 71 W CB 0.988 30.461 29.460 0.021 0.000 1.227 71 W HN 0.258 nan 8.180 nan 0.000 0.523 72 E N 3.310 123.271 120.200 -0.399 0.000 2.641 72 E HA 0.214 4.564 4.350 0.000 0.000 0.224 72 E C 0.122 176.227 176.600 -0.824 0.000 0.951 72 E CA -0.034 56.211 56.400 -0.259 0.000 1.102 72 E CB 0.669 30.479 29.700 0.185 0.000 1.091 72 E HN 0.373 nan 8.360 nan 0.000 0.507 73 A N 1.377 123.251 122.820 -1.575 0.000 2.248 73 A HA 0.630 4.950 4.320 0.000 0.000 0.316 73 A C -2.442 174.736 177.584 -0.676 0.000 1.101 73 A CA -1.276 49.806 52.037 -1.591 0.000 0.875 73 A CB 0.174 18.096 19.000 -1.797 0.000 1.207 73 A HN -0.025 nan 8.150 nan 0.000 0.504 74 P HA 0.174 nan 4.420 nan 0.000 0.272 74 P C 0.306 177.670 177.300 0.107 0.000 1.254 74 P CA 0.497 63.465 63.100 -0.220 0.000 0.795 74 P CB 0.368 31.875 31.700 -0.322 0.000 1.022 75 T N -4.227 110.363 114.554 0.060 0.000 3.339 75 T HA 0.435 4.785 4.350 0.000 0.000 0.292 75 T C 0.700 175.424 174.700 0.040 0.000 1.012 75 T CA -0.282 61.901 62.100 0.138 0.000 0.937 75 T CB -0.649 68.374 68.868 0.257 0.000 1.164 75 T HN 0.453 nan 8.240 nan 0.000 0.509 76 G N 1.768 110.572 108.800 0.007 0.000 4.379 76 G HA2 0.420 4.380 3.960 0.000 0.000 0.290 76 G HA3 0.420 4.380 3.960 0.000 0.000 0.290 76 G C -0.302 174.617 174.900 0.032 0.000 1.065 76 G CA -0.789 44.306 45.100 -0.008 0.000 0.833 76 G HN 0.587 nan 8.290 nan 0.000 0.512 77 N N -1.448 117.295 118.700 0.073 0.000 2.890 77 N HA 0.475 5.215 4.740 0.000 0.000 0.317 77 N C 1.358 176.932 175.510 0.106 0.000 1.355 77 N CA -1.059 52.056 53.050 0.108 0.000 0.803 77 N CB 0.693 39.268 38.487 0.147 0.000 1.465 77 N HN -0.248 nan 8.380 nan 0.000 0.591 78 M N -0.881 118.799 119.600 0.134 0.000 2.086 78 M HA -0.000 4.480 4.480 0.000 0.000 0.261 78 M C -0.896 175.449 176.300 0.076 0.000 1.067 78 M CA 1.733 57.085 55.300 0.087 0.000 1.116 78 M CB -2.272 30.359 32.600 0.052 0.000 1.348 78 M HN 0.474 nan 8.290 nan 0.000 0.407 79 P HA -0.083 nan 4.420 nan 0.000 0.217 79 P C 1.898 179.279 177.300 0.136 0.000 1.150 79 P CA 1.395 64.558 63.100 0.106 0.000 0.832 79 P CB -0.051 31.800 31.700 0.252 0.000 0.787 80 S N -0.697 115.038 115.700 0.058 0.000 2.353 80 S HA -0.214 4.256 4.470 0.000 0.000 0.222 80 S C 1.982 176.543 174.600 -0.065 0.000 1.035 80 S CA 1.622 59.756 58.200 -0.110 0.000 1.025 80 S CB -1.152 62.059 63.200 0.018 0.000 0.902 80 S HN 0.063 nan 8.310 nan 0.000 0.440 81 A N 0.506 123.336 122.820 0.017 0.000 1.859 81 A HA -0.139 4.181 4.320 0.000 0.000 0.217 81 A C 2.035 179.646 177.584 0.045 0.000 1.198 81 A CA 2.037 54.083 52.037 0.014 0.000 0.629 81 A CB -1.572 17.446 19.000 0.030 0.000 0.830 81 A HN 0.790 nan 8.150 nan 0.000 0.446 82 Y N 0.560 120.878 120.300 0.031 0.000 2.040 82 Y HA -0.274 4.276 4.550 0.000 0.000 0.275 82 Y C 2.071 178.002 175.900 0.052 0.000 1.171 82 Y CA 2.300 60.458 58.100 0.097 0.000 1.123 82 Y CB -0.440 38.158 38.460 0.230 0.000 0.963 82 Y HN 0.229 nan 8.280 nan 0.000 0.493 83 L N -0.653 120.734 121.223 0.273 0.000 2.079 83 L HA -0.269 4.071 4.340 0.000 0.000 0.210 83 L C 2.350 179.126 176.870 -0.157 0.000 1.081 83 L CA 1.840 56.691 54.840 0.019 0.000 0.752 83 L CB -0.950 41.018 42.059 -0.153 0.000 0.896 83 L HN 0.286 nan 8.230 nan 0.000 0.433 84 T N -0.453 114.010 114.554 -0.152 0.000 2.777 84 T HA -0.114 4.236 4.350 0.000 0.000 0.266 84 T C 1.869 176.476 174.700 -0.156 0.000 1.040 84 T CA 1.321 63.330 62.100 -0.152 0.000 1.141 84 T CB -0.496 68.292 68.868 -0.133 0.000 0.868 84 T HN 0.572 nan 8.240 nan 0.000 0.444 85 G N 1.255 109.948 108.800 -0.179 0.000 2.408 85 G HA2 -0.113 3.847 3.960 0.000 0.000 0.217 85 G HA3 -0.113 3.847 3.960 0.000 0.000 0.217 85 G C 1.520 176.280 174.900 -0.233 0.000 1.150 85 G CA 0.620 45.602 45.100 -0.197 0.000 0.776 85 G HN 0.423 nan 8.290 nan 0.000 0.542 86 L N 0.047 121.082 121.223 -0.314 0.000 2.056 86 L HA 0.126 4.466 4.340 0.000 0.000 0.207 86 L C 2.486 179.246 176.870 -0.184 0.000 1.078 86 L CA 1.366 56.045 54.840 -0.267 0.000 0.749 86 L CB -0.468 41.434 42.059 -0.263 0.000 0.901 86 L HN 0.177 nan 8.230 nan 0.000 0.433 87 L N 0.051 121.160 121.223 -0.191 0.000 2.017 87 L HA -0.080 4.261 4.340 0.000 0.000 0.208 87 L C 2.536 179.325 176.870 -0.134 0.000 1.073 87 L CA 2.146 56.871 54.840 -0.192 0.000 0.745 87 L CB -1.233 40.695 42.059 -0.219 0.000 0.894 87 L HN 0.288 nan 8.230 nan 0.000 0.432 88 A N -0.546 122.204 122.820 -0.118 0.000 1.908 88 A HA -0.102 4.218 4.320 0.000 0.000 0.218 88 A C 2.348 179.885 177.584 -0.079 0.000 1.181 88 A CA 1.658 53.644 52.037 -0.085 0.000 0.627 88 A CB -1.625 17.326 19.000 -0.082 0.000 0.818 88 A HN 0.544 nan 8.150 nan 0.000 0.445 89 G N -0.286 108.455 108.800 -0.097 0.000 2.422 89 G HA2 -0.152 3.808 3.960 0.000 0.000 0.218 89 G HA3 -0.152 3.808 3.960 0.000 0.000 0.218 89 G C 1.559 176.419 174.900 -0.068 0.000 1.146 89 G CA 1.056 46.107 45.100 -0.083 0.000 0.769 89 G HN 0.440 nan 8.290 nan 0.000 0.547 90 L N -0.398 120.778 121.223 -0.078 0.000 2.027 90 L HA -0.013 4.327 4.340 0.000 0.000 0.206 90 L C 3.171 180.013 176.870 -0.046 0.000 1.074 90 L CA 1.043 55.845 54.840 -0.063 0.000 0.745 90 L CB -0.382 41.629 42.059 -0.080 0.000 0.898 90 L HN 0.123 nan 8.230 nan 0.000 0.433 91 R N 0.014 120.486 120.500 -0.048 0.000 2.105 91 R HA -0.149 4.191 4.340 0.000 0.000 0.239 91 R C 2.424 178.710 176.300 -0.023 0.000 1.135 91 R CA 1.264 57.347 56.100 -0.028 0.000 0.967 91 R CB -0.532 29.753 30.300 -0.024 0.000 0.861 91 R HN 0.375 nan 8.270 nan 0.000 0.442 92 A N 1.105 123.906 122.820 -0.030 0.000 1.858 92 A HA -0.211 4.109 4.320 0.000 0.000 0.216 92 A C 2.094 179.666 177.584 -0.020 0.000 1.190 92 A CA 1.162 53.184 52.037 -0.025 0.000 0.617 92 A CB -0.422 18.560 19.000 -0.031 0.000 0.827 92 A HN 0.210 nan 8.150 nan 0.000 0.443 93 Q N -0.582 119.204 119.800 -0.023 0.000 2.077 93 Q HA -0.212 4.128 4.340 0.000 0.000 0.206 93 Q C 1.992 177.984 176.000 -0.012 0.000 0.989 93 Q CA 1.631 57.424 55.803 -0.018 0.000 0.853 93 Q CB -0.427 28.298 28.738 -0.021 0.000 0.907 93 Q HN 0.632 nan 8.270 nan 0.000 0.418 94 E N 0.108 120.301 120.200 -0.012 0.000 2.171 94 E HA -0.152 4.198 4.350 0.000 0.000 0.197 94 E C 1.453 178.051 176.600 -0.004 0.000 0.997 94 E CA 1.162 57.559 56.400 -0.006 0.000 0.810 94 E CB -0.099 29.599 29.700 -0.004 0.000 0.738 94 E HN 0.319 nan 8.360 nan 0.000 0.467 95 A N -0.693 122.123 122.820 -0.006 0.000 2.278 95 A HA 0.326 4.646 4.320 0.000 0.000 0.212 95 A C 1.571 179.152 177.584 -0.004 0.000 1.213 95 A CA 1.048 53.082 52.037 -0.004 0.000 0.840 95 A CB -0.093 18.904 19.000 -0.005 0.000 0.866 95 A HN 0.274 nan 8.150 nan 0.000 0.489 96 G N -1.665 107.132 108.800 -0.005 0.000 2.175 96 G HA2 -0.215 3.745 3.960 0.000 0.000 0.244 96 G HA3 -0.215 3.745 3.960 0.000 0.000 0.244 96 G C 0.231 175.128 174.900 -0.005 0.000 0.982 96 G CA 0.050 45.147 45.100 -0.004 0.000 0.641 96 G HN 0.753 nan 8.290 nan 0.000 0.527 97 V N 1.101 121.011 119.914 -0.007 0.000 2.521 97 V HA 0.299 4.419 4.120 0.000 0.000 0.286 97 V C 1.239 177.328 176.094 -0.008 0.000 1.034 97 V CA 1.070 63.365 62.300 -0.008 0.000 1.045 97 V CB 1.357 33.174 31.823 -0.011 0.000 0.974 97 V HN 0.472 nan 8.190 nan 0.000 0.480 98 E N 2.828 123.025 120.200 -0.006 0.000 2.421 98 E HA 0.139 4.490 4.350 0.000 0.000 0.209 98 E C 0.193 176.791 176.600 -0.002 0.000 0.871 98 E CA 0.147 56.544 56.400 -0.005 0.000 1.064 98 E CB 0.909 30.607 29.700 -0.003 0.000 1.075 98 E HN 0.930 nan 8.360 nan 0.000 0.513 99 E N 0.154 120.353 120.200 -0.001 0.000 2.383 99 E HA 0.770 5.120 4.350 0.000 0.000 0.275 99 E C -1.173 175.429 176.600 0.003 0.000 0.918 99 E CA -1.087 55.315 56.400 0.004 0.000 0.764 99 E CB 2.517 32.220 29.700 0.006 0.000 1.252 99 E HN 0.011 nan 8.360 nan 0.000 0.449 100 A N 1.067 123.892 122.820 0.008 0.000 2.602 100 A HA 0.654 4.974 4.320 0.000 0.000 0.290 100 A C -1.483 176.111 177.584 0.017 0.000 1.114 100 A CA -0.733 51.308 52.037 0.007 0.000 0.683 100 A CB 1.768 20.768 19.000 -0.000 0.000 1.281 100 A HN 0.344 nan 8.150 nan 0.000 0.416 101 V N 0.829 120.753 119.914 0.016 0.000 2.604 101 V HA 0.479 4.599 4.120 0.000 0.000 0.305 101 V C -0.382 175.727 176.094 0.025 0.000 1.043 101 V CA -0.564 61.751 62.300 0.025 0.000 0.888 101 V CB 1.480 33.315 31.823 0.019 0.000 0.995 101 V HN 0.888 nan 8.190 nan 0.000 0.429 102 L N 3.994 125.243 121.223 0.044 0.000 2.418 102 L HA 0.374 4.715 4.340 0.000 0.000 0.274 102 L C -0.126 176.758 176.870 0.023 0.000 1.135 102 L CA 0.752 55.618 54.840 0.042 0.000 0.870 102 L CB 0.326 42.439 42.059 0.091 0.000 1.154 102 L HN 0.737 nan 8.230 nan 0.000 0.462 103 D N 5.109 125.506 120.400 -0.004 0.000 2.303 103 D HA 0.218 4.858 4.640 0.000 0.000 0.236 103 D C 0.502 176.777 176.300 -0.043 0.000 1.068 103 D CA -0.307 53.680 54.000 -0.021 0.000 0.830 103 D CB 1.065 41.847 40.800 -0.029 0.000 1.109 103 D HN 0.620 nan 8.370 nan 0.000 0.496 104 I N 1.115 121.653 120.570 -0.054 0.000 4.025 104 I HA 0.438 4.608 4.170 0.000 0.000 0.336 104 I C 1.094 177.163 176.117 -0.079 0.000 1.390 104 I CA -0.256 60.991 61.300 -0.089 0.000 1.099 104 I CB 0.257 38.172 38.000 -0.142 0.000 1.049 104 I HN 0.461 nan 8.210 nan 0.000 0.394 105 G N 3.041 111.802 108.800 -0.064 0.000 2.652 105 G HA2 -0.358 3.602 3.960 0.000 0.000 0.318 105 G HA3 -0.358 3.602 3.960 0.000 0.000 0.318 105 G C 0.412 175.279 174.900 -0.055 0.000 1.295 105 G CA 0.756 45.818 45.100 -0.063 0.000 0.999 105 G HN 0.396 nan 8.290 nan 0.000 0.548 106 L N 1.518 122.710 121.223 -0.052 0.000 2.627 106 L HA 0.198 4.539 4.340 0.000 0.000 0.233 106 L C 1.185 178.028 176.870 -0.045 0.000 1.144 106 L CA -0.031 54.785 54.840 -0.040 0.000 0.892 106 L CB -0.666 41.374 42.059 -0.031 0.000 1.039 106 L HN 0.331 nan 8.230 nan 0.000 0.442 107 N N -1.076 117.587 118.700 -0.063 0.000 2.483 107 N HA 0.186 4.926 4.740 0.000 0.000 0.269 107 N C -0.192 175.267 175.510 -0.084 0.000 1.209 107 N CA -0.126 52.877 53.050 -0.079 0.000 0.969 107 N CB 0.851 39.272 38.487 -0.110 0.000 1.173 107 N HN -0.080 nan 8.380 nan 0.000 0.475 108 S N 1.063 116.713 115.700 -0.084 0.000 2.525 108 S HA 0.265 4.735 4.470 0.000 0.000 0.278 108 S C -2.088 172.449 174.600 -0.105 0.000 1.234 108 S CA -0.983 57.178 58.200 -0.065 0.000 1.058 108 S CB 1.251 64.431 63.200 -0.033 0.000 0.983 108 S HN 0.425 nan 8.310 nan 0.000 0.495 109 P HA 0.101 nan 4.420 nan 0.000 0.269 109 P C -0.444 177.002 177.300 0.243 0.000 1.601 109 P CA 0.016 63.156 63.100 0.067 0.000 0.831 109 P CB -0.719 31.100 31.700 0.199 0.000 1.688 110 T N 2.459 117.074 114.554 0.102 0.000 2.902 110 T HA 0.109 4.460 4.350 0.000 0.000 0.301 110 T C -2.206 172.674 174.700 0.300 0.000 1.012 110 T CA -0.789 61.396 62.100 0.142 0.000 1.151 110 T CB -0.212 68.685 68.868 0.048 0.000 0.946 110 T HN 0.039 nan 8.240 nan 0.000 0.542 111 P HA 0.205 nan 4.420 nan 0.000 0.265 111 P C 1.004 178.410 177.300 0.176 0.000 1.193 111 P CA 0.608 63.824 63.100 0.194 0.000 0.765 111 P CB 0.318 32.057 31.700 0.065 0.000 0.823 112 G N 1.493 110.415 108.800 0.204 0.000 2.155 112 G HA2 -0.252 3.708 3.960 0.000 0.000 0.257 112 G HA3 -0.252 3.708 3.960 0.000 0.000 0.257 112 G C 0.473 175.450 174.900 0.129 0.000 0.983 112 G CA 0.172 45.351 45.100 0.132 0.000 0.676 112 G HN 0.558 nan 8.290 nan 0.000 0.528 113 S N -0.699 115.121 115.700 0.200 0.000 2.617 113 S HA 0.374 4.844 4.470 0.000 0.000 0.259 113 S C 1.601 176.215 174.600 0.024 0.000 1.301 113 S CA 0.240 58.465 58.200 0.041 0.000 0.984 113 S CB 1.078 64.227 63.200 -0.086 0.000 0.954 113 S HN 0.411 nan 8.310 nan 0.000 0.572 114 K N 0.686 121.067 120.400 -0.033 0.000 2.097 114 K HA -0.089 4.231 4.320 0.000 0.000 0.205 114 K C 2.015 178.586 176.600 -0.050 0.000 1.050 114 K CA 1.280 57.556 56.287 -0.018 0.000 0.938 114 K CB -0.524 31.962 32.500 -0.024 0.000 0.718 114 K HN 0.563 nan 8.250 nan 0.000 0.442 115 V N -1.424 118.393 119.914 -0.161 0.000 2.515 115 V HA -0.180 3.941 4.120 0.000 0.000 0.250 115 V C 1.845 177.858 176.094 -0.136 0.000 1.058 115 V CA 1.393 63.570 62.300 -0.206 0.000 1.064 115 V CB -0.900 30.729 31.823 -0.323 0.000 0.675 115 V HN 0.144 nan 8.190 nan 0.000 0.461 116 F N 1.067 121.020 119.950 0.005 0.000 2.293 116 F HA 0.218 4.745 4.527 0.000 0.000 0.297 116 F C 2.745 178.561 175.800 0.026 0.000 1.089 116 F CA 0.822 58.830 58.000 0.013 0.000 1.377 116 F CB -0.327 38.685 39.000 0.021 0.000 1.051 116 F HN 0.246 nan 8.300 nan 0.000 0.511 117 A N 0.802 123.748 122.820 0.210 0.000 1.902 117 A HA -0.150 4.170 4.320 0.000 0.000 0.217 117 A C 2.119 179.768 177.584 0.108 0.000 1.181 117 A CA 1.357 53.516 52.037 0.203 0.000 0.623 117 A CB -0.991 18.114 19.000 0.176 0.000 0.818 117 A HN 0.376 nan 8.150 nan 0.000 0.443 118 I N -0.536 120.053 120.570 0.032 0.000 2.208 118 I HA -0.324 3.846 4.170 0.000 0.000 0.245 118 I C 2.829 178.908 176.117 -0.063 0.000 1.097 118 I CA 1.902 63.172 61.300 -0.049 0.000 1.363 118 I CB -0.398 37.568 38.000 -0.058 0.000 1.051 118 I HN 0.564 nan 8.210 nan 0.000 0.413 119 Q N 1.101 120.908 119.800 0.012 0.000 2.050 119 Q HA -0.288 4.052 4.340 0.000 0.000 0.202 119 Q C 2.148 178.125 176.000 -0.039 0.000 0.980 119 Q CA 1.967 57.782 55.803 0.021 0.000 0.840 119 Q CB -0.059 28.762 28.738 0.138 0.000 0.898 119 Q HN 0.489 nan 8.270 nan 0.000 0.424 120 E N -0.874 119.325 120.200 -0.001 0.000 2.077 120 E HA -0.172 4.178 4.350 0.000 0.000 0.193 120 E C 1.836 178.347 176.600 -0.150 0.000 0.989 120 E CA 1.214 57.605 56.400 -0.015 0.000 0.800 120 E CB -0.346 29.469 29.700 0.192 0.000 0.746 120 E HN 0.533 nan 8.360 nan 0.000 0.452 121 G N 0.628 109.172 108.800 -0.428 0.000 2.421 121 G HA2 -0.283 3.677 3.960 0.000 0.000 0.216 121 G HA3 -0.283 3.677 3.960 0.000 0.000 0.216 121 G C 1.663 176.345 174.900 -0.362 0.000 1.171 121 G CA 0.978 45.595 45.100 -0.805 0.000 0.775 121 G HN 0.423 nan 8.290 nan 0.000 0.543 122 A N 0.771 123.451 122.820 -0.233 0.000 1.908 122 A HA 0.012 4.333 4.320 0.000 0.000 0.218 122 A C 2.416 179.934 177.584 -0.110 0.000 1.181 122 A CA 1.391 53.342 52.037 -0.144 0.000 0.627 122 A CB -0.377 18.564 19.000 -0.098 0.000 0.818 122 A HN 0.393 nan 8.150 nan 0.000 0.445 123 I N -0.242 120.260 120.570 -0.113 0.000 2.226 123 I HA -0.231 3.939 4.170 0.000 0.000 0.245 123 I C 1.709 177.776 176.117 -0.082 0.000 1.100 123 I CA 1.516 62.757 61.300 -0.097 0.000 1.374 123 I CB -0.456 37.438 38.000 -0.177 0.000 1.057 123 I HN 0.216 nan 8.210 nan 0.000 0.413 124 D N 1.037 121.384 120.400 -0.088 0.000 2.219 124 D HA -0.070 4.570 4.640 0.000 0.000 0.205 124 D C 2.066 178.342 176.300 -0.040 0.000 0.970 124 D CA 1.112 55.087 54.000 -0.042 0.000 0.851 124 D CB -0.038 40.784 40.800 0.038 0.000 0.943 124 D HN 0.310 nan 8.370 nan 0.000 0.488 125 A N -0.393 122.384 122.820 -0.071 0.000 2.239 125 A HA 0.347 4.667 4.320 0.000 0.000 0.209 125 A C 1.742 179.300 177.584 -0.043 0.000 1.171 125 A CA 1.223 53.222 52.037 -0.062 0.000 0.768 125 A CB -0.257 18.690 19.000 -0.089 0.000 0.790 125 A HN 0.267 nan 8.150 nan 0.000 0.478 126 G N -2.433 106.345 108.800 -0.037 0.000 2.163 126 G HA2 -0.131 3.829 3.960 0.000 0.000 0.213 126 G HA3 -0.131 3.829 3.960 0.000 0.000 0.213 126 G C -0.156 174.732 174.900 -0.020 0.000 0.991 126 G CA 0.052 45.137 45.100 -0.024 0.000 0.653 126 G HN 0.379 nan 8.290 nan 0.000 0.518 127 L N 1.539 122.746 121.223 -0.026 0.000 2.326 127 L HA 0.568 4.909 4.340 0.000 0.000 0.278 127 L C -0.089 176.781 176.870 0.000 0.000 1.092 127 L CA -0.467 54.363 54.840 -0.017 0.000 0.810 127 L CB 1.147 43.191 42.059 -0.026 0.000 1.153 127 L HN 0.167 nan 8.230 nan 0.000 0.439 128 D N 4.643 125.050 120.400 0.012 0.000 2.411 128 D HA 0.426 5.066 4.640 0.000 0.000 0.225 128 D C -0.584 175.742 176.300 0.044 0.000 1.156 128 D CA 0.359 54.378 54.000 0.032 0.000 0.874 128 D CB 0.377 41.190 40.800 0.021 0.000 1.034 128 D HN 0.269 nan 8.370 nan 0.000 0.502 129 I N 3.525 124.146 120.570 0.084 0.000 2.466 129 I HA 0.296 4.466 4.170 0.000 0.000 0.289 129 I C -2.273 173.941 176.117 0.162 0.000 1.026 129 I CA -2.503 58.855 61.300 0.096 0.000 1.078 129 I CB 2.155 40.202 38.000 0.077 0.000 1.249 129 I HN 0.045 nan 8.210 nan 0.000 0.429 130 P HA 0.052 nan 4.420 nan 0.000 0.261 130 P C -0.938 176.403 177.300 0.068 0.000 1.203 130 P CA 0.593 63.704 63.100 0.019 0.000 0.767 130 P CB 0.103 31.806 31.700 0.005 0.000 0.785 131 H N 1.731 120.793 119.070 -0.014 0.000 3.220 131 H HA 0.572 5.129 4.556 0.000 0.000 0.299 131 H C -1.233 174.057 175.328 -0.062 0.000 1.604 131 H CA -0.924 55.105 56.048 -0.032 0.000 1.260 131 H CB 1.416 31.162 29.762 -0.027 0.000 1.846 131 H HN 0.130 nan 8.280 nan 0.000 0.632 132 N N 0.454 119.201 118.700 0.078 0.000 2.594 132 N HA 0.094 4.835 4.740 0.000 0.000 0.280 132 N C -0.294 175.240 175.510 0.040 0.000 1.156 132 N CA -0.304 52.734 53.050 -0.021 0.000 0.831 132 N CB 1.170 39.595 38.487 -0.104 0.000 1.379 132 N HN 0.517 nan 8.380 nan 0.000 0.536 133 D N 1.013 121.493 120.400 0.133 0.000 2.203 133 D HA -0.220 4.420 4.640 0.000 0.000 0.199 133 D C 0.439 176.732 176.300 -0.013 0.000 0.997 133 D CA 1.599 55.642 54.000 0.072 0.000 0.863 133 D CB 0.168 41.011 40.800 0.072 0.000 0.928 133 D HN 0.780 nan 8.370 nan 0.000 0.458 134 D N -0.558 119.819 120.400 -0.038 0.000 2.319 134 D HA -0.024 4.616 4.640 0.000 0.000 0.230 134 D C 1.318 177.564 176.300 -0.089 0.000 1.094 134 D CA -0.060 53.910 54.000 -0.049 0.000 0.856 134 D CB 0.330 41.109 40.800 -0.035 0.000 0.915 134 D HN 0.044 nan 8.370 nan 0.000 0.517 135 V N -0.213 119.599 119.914 -0.170 0.000 3.661 135 V HA 0.261 4.381 4.120 0.000 0.000 0.271 135 V C 0.369 176.275 176.094 -0.312 0.000 1.315 135 V CA -0.088 62.034 62.300 -0.298 0.000 1.072 135 V CB -0.050 31.451 31.823 -0.537 0.000 0.830 135 V HN 0.186 nan 8.190 nan 0.000 0.443 136 L N 1.487 122.598 121.223 -0.186 0.000 2.395 136 L HA 0.585 4.925 4.340 0.000 0.000 0.269 136 L C 0.837 177.724 176.870 0.029 0.000 1.133 136 L CA 0.059 54.875 54.840 -0.040 0.000 0.812 136 L CB 0.892 42.950 42.059 -0.001 0.000 1.125 136 L HN 0.212 nan 8.230 nan 0.000 0.452 137 A N 1.556 124.425 122.820 0.081 0.000 2.448 137 A HA 0.107 4.427 4.320 0.000 0.000 0.239 137 A C -0.176 177.453 177.584 0.074 0.000 1.080 137 A CA -0.334 51.734 52.037 0.052 0.000 0.779 137 A CB -0.073 18.940 19.000 0.022 0.000 1.026 137 A HN 0.870 nan 8.150 nan 0.000 0.499 138 D N 0.132 120.561 120.400 0.048 0.000 2.390 138 D HA -0.037 4.604 4.640 0.000 0.000 0.249 138 D C 1.057 177.444 176.300 0.146 0.000 1.144 138 D CA -0.481 53.574 54.000 0.092 0.000 0.880 138 D CB 0.278 41.111 40.800 0.055 0.000 1.182 138 D HN 0.677 nan 8.370 nan 0.000 0.451 139 W N 2.288 123.561 121.300 -0.046 0.000 2.235 139 W HA -0.404 4.256 4.660 0.000 0.000 0.330 139 W C 1.372 177.828 176.519 -0.105 0.000 1.329 139 W CA 1.262 58.567 57.345 -0.067 0.000 1.337 139 W CB -0.001 29.439 29.460 -0.033 0.000 1.115 139 W HN 0.554 nan 8.180 nan 0.000 0.491 140 Q N -0.214 119.527 119.800 -0.099 0.000 2.084 140 Q HA -0.231 4.109 4.340 0.000 0.000 0.202 140 Q C 2.162 178.015 176.000 -0.245 0.000 0.978 140 Q CA 1.860 57.526 55.803 -0.228 0.000 0.844 140 Q CB -0.852 27.840 28.738 -0.076 0.000 0.898 140 Q HN 0.484 nan 8.270 nan 0.000 0.426 141 R N 0.107 120.508 120.500 -0.165 0.000 2.148 141 R HA -0.084 4.256 4.340 0.000 0.000 0.227 141 R C 1.885 178.032 176.300 -0.255 0.000 1.103 141 R CA 1.504 57.492 56.100 -0.187 0.000 0.983 141 R CB 0.068 30.208 30.300 -0.266 0.000 0.874 141 R HN 0.183 nan 8.270 nan 0.000 0.451 142 T N 0.287 114.636 114.554 -0.341 0.000 2.821 142 T HA -0.073 4.277 4.350 0.000 0.000 0.267 142 T C 1.713 175.851 174.700 -0.935 0.000 1.046 142 T CA 1.137 62.960 62.100 -0.463 0.000 1.139 142 T CB -0.133 68.493 68.868 -0.403 0.000 0.871 142 T HN 0.339 nan 8.240 nan 0.000 0.454 143 R N 0.421 120.220 120.500 -1.168 0.000 2.120 143 R HA 0.072 4.412 4.340 0.000 0.000 0.234 143 R C 1.535 177.466 176.300 -0.615 0.000 1.123 143 R CA 0.938 56.213 56.100 -1.374 0.000 0.975 143 R CB -0.093 29.708 30.300 -0.831 0.000 0.866 143 R HN 0.515 nan 8.270 nan 0.000 0.446 144 G N -1.243 107.396 108.800 -0.269 0.000 2.237 144 G HA2 -0.160 3.801 3.960 0.000 0.000 0.153 144 G HA3 -0.160 3.801 3.960 0.000 0.000 0.153 144 G C 0.482 175.354 174.900 -0.047 0.000 1.039 144 G CA 0.036 45.115 45.100 -0.035 0.000 0.719 144 G HN 0.388 nan 8.290 nan 0.000 0.491 145 A N 0.557 123.398 122.820 0.036 0.000 1.898 145 A HA 0.128 4.448 4.320 0.000 0.000 0.214 145 A C 2.129 179.737 177.584 0.041 0.000 1.183 145 A CA 2.110 54.154 52.037 0.012 0.000 0.622 145 A CB -0.656 18.339 19.000 -0.009 0.000 0.824 145 A HN 1.251 nan 8.150 nan 0.000 0.444 146 H N -0.321 118.721 119.070 -0.046 0.000 2.426 146 H HA -0.087 4.469 4.556 0.000 0.000 0.298 146 H C 1.886 177.227 175.328 0.022 0.000 1.107 146 H CA 1.570 57.603 56.048 -0.024 0.000 1.298 146 H CB -0.915 28.819 29.762 -0.047 0.000 1.377 146 H HN 0.498 nan 8.280 nan 0.000 0.519 147 I N 0.652 120.867 120.570 -0.591 0.000 2.584 147 I HA -0.038 4.133 4.170 0.000 0.000 0.255 147 I C 2.520 178.575 176.117 -0.104 0.000 1.145 147 I CA 0.945 62.056 61.300 -0.315 0.000 1.462 147 I CB -0.334 37.445 38.000 -0.367 0.000 1.102 147 I HN 0.286 nan 8.210 nan 0.000 0.433 148 A N 0.528 123.284 122.820 -0.107 0.000 1.898 148 A HA -0.202 4.118 4.320 0.000 0.000 0.216 148 A C 2.104 179.665 177.584 -0.039 0.000 1.181 148 A CA 1.604 53.595 52.037 -0.076 0.000 0.620 148 A CB -0.584 18.383 19.000 -0.055 0.000 0.819 148 A HN 0.538 nan 8.150 nan 0.000 0.442 149 E N -1.708 118.492 120.200 -0.001 0.000 2.268 149 E HA -0.160 4.190 4.350 0.000 0.000 0.195 149 E C 1.726 178.381 176.600 0.092 0.000 0.995 149 E CA 0.937 57.355 56.400 0.032 0.000 0.836 149 E CB -0.208 29.517 29.700 0.041 0.000 0.763 149 E HN 0.745 nan 8.360 nan 0.000 0.491 150 Y N 1.938 122.198 120.300 -0.066 0.000 2.314 150 Y HA -0.145 4.405 4.550 0.000 0.000 0.293 150 Y C 1.793 177.656 175.900 -0.062 0.000 1.129 150 Y CA 1.015 59.084 58.100 -0.053 0.000 1.201 150 Y CB -0.040 38.384 38.460 -0.060 0.000 0.999 150 Y HN -0.033 nan 8.280 nan 0.000 0.541 151 D N -0.342 120.004 120.400 -0.091 0.000 2.312 151 D HA -0.141 4.499 4.640 0.000 0.000 0.211 151 D C 1.399 177.621 176.300 -0.131 0.000 0.964 151 D CA 0.620 54.504 54.000 -0.195 0.000 0.877 151 D CB 0.252 40.928 40.800 -0.206 0.000 0.924 151 D HN 0.361 nan 8.370 nan 0.000 0.515 152 E N 0.450 120.609 120.200 -0.068 0.000 2.150 152 E HA -0.067 4.283 4.350 0.000 0.000 0.193 152 E C 0.813 177.386 176.600 -0.045 0.000 0.985 152 E CA 0.682 57.054 56.400 -0.047 0.000 0.814 152 E CB 0.032 29.721 29.700 -0.018 0.000 0.752 152 E HN 0.334 nan 8.360 nan 0.000 0.466 153 Q N 0.412 120.187 119.800 -0.042 0.000 2.642 153 Q HA 0.061 4.402 4.340 0.000 0.000 0.319 153 Q C 0.410 176.349 176.000 -0.101 0.000 1.030 153 Q CA -0.483 55.298 55.803 -0.037 0.000 0.943 153 Q CB 0.217 28.971 28.738 0.027 0.000 1.323 153 Q HN 0.174 nan 8.270 nan 0.000 0.419 154 L N 0.993 122.155 121.223 -0.101 0.000 1.915 154 L HA -0.204 4.136 4.340 0.000 0.000 0.240 154 L C 1.538 178.354 176.870 -0.089 0.000 1.054 154 L CA 2.445 57.217 54.840 -0.115 0.000 1.524 154 L CB -0.248 41.755 42.059 -0.094 0.000 1.281 154 L HN 0.657 nan 8.230 nan 0.000 0.686 155 E N -2.079 118.081 120.200 -0.066 0.000 4.520 155 E HA -0.247 4.103 4.350 0.000 0.000 0.303 155 E C -0.343 176.227 176.600 -0.049 0.000 0.697 155 E CA 1.309 57.680 56.400 -0.049 0.000 1.710 155 E CB -0.829 28.846 29.700 -0.040 0.000 1.812 155 E HN 0.691 nan 8.360 nan 0.000 0.436 156 E N 0.211 120.372 120.200 -0.065 0.000 2.321 156 E HA 0.344 4.695 4.350 0.000 0.000 0.281 156 E C -2.793 173.760 176.600 -0.079 0.000 0.910 156 E CA -1.857 54.509 56.400 -0.058 0.000 0.770 156 E CB 2.107 31.778 29.700 -0.048 0.000 1.225 156 E HN -0.055 nan 8.360 nan 0.000 0.417 157 P HA -0.086 nan 4.420 nan 0.000 0.265 157 P C 0.218 177.483 177.300 -0.058 0.000 1.187 157 P CA -0.071 62.992 63.100 -0.061 0.000 0.766 157 P CB 0.580 32.270 31.700 -0.018 0.000 0.820 158 L N 3.711 124.876 121.223 -0.098 0.000 2.131 158 L HA 0.063 4.403 4.340 0.000 0.000 0.206 158 L C 0.217 177.223 176.870 0.226 0.000 1.087 158 L CA 1.614 56.420 54.840 -0.057 0.000 0.767 158 L CB -0.549 41.390 42.059 -0.200 0.000 0.917 158 L HN 0.230 nan 8.230 nan 0.000 0.441 159 Y N -0.464 119.828 120.300 -0.013 0.000 2.330 159 Y HA 0.305 4.855 4.550 0.000 0.000 0.336 159 Y C 1.580 177.485 175.900 0.009 0.000 1.036 159 Y CA -0.824 57.285 58.100 0.016 0.000 1.125 159 Y CB 1.294 39.797 38.460 0.071 0.000 1.194 159 Y HN -0.011 nan 8.280 nan 0.000 0.469 160 S N 2.678 118.459 115.700 0.134 0.000 2.329 160 S HA 0.042 4.512 4.470 0.000 0.000 0.215 160 S C 1.109 175.750 174.600 0.067 0.000 1.031 160 S CA 0.761 59.002 58.200 0.068 0.000 0.985 160 S CB -0.574 62.642 63.200 0.027 0.000 0.917 160 S HN 0.910 nan 8.310 nan 0.000 0.441 161 G N 0.887 109.716 108.800 0.049 0.000 2.544 161 G HA2 0.252 4.212 3.960 0.000 0.000 0.242 161 G HA3 0.252 4.212 3.960 0.000 0.000 0.242 161 G C -0.854 174.113 174.900 0.112 0.000 1.247 161 G CA -0.339 44.793 45.100 0.052 0.000 0.840 161 G HN 0.460 nan 8.290 nan 0.000 0.578 162 D N 0.234 120.692 120.400 0.097 0.000 2.416 162 D HA 0.208 4.848 4.640 0.000 0.000 0.240 162 D C -0.820 175.585 176.300 0.174 0.000 1.250 162 D CA -0.168 53.899 54.000 0.111 0.000 0.967 162 D CB -0.139 40.693 40.800 0.053 0.000 1.059 162 D HN 0.116 nan 8.370 nan 0.000 0.512 163 F N 4.694 124.696 119.950 0.086 0.000 2.453 163 F HA 0.225 4.752 4.527 0.000 0.000 0.358 163 F C -0.186 175.664 175.800 0.083 0.000 1.129 163 F CA -0.800 57.257 58.000 0.094 0.000 1.200 163 F CB -0.416 38.680 39.000 0.160 0.000 1.431 163 F HN 0.392 nan 8.300 nan 0.000 0.503 164 D N 2.690 122.947 120.400 -0.239 0.000 3.347 164 D HA -0.288 4.353 4.640 0.000 0.000 0.234 164 D C 0.312 176.528 176.300 -0.140 0.000 1.753 164 D CA 1.595 55.446 54.000 -0.248 0.000 1.103 164 D CB -1.034 39.521 40.800 -0.408 0.000 0.762 164 D HN 0.577 nan 8.370 nan 0.000 0.910 165 A N -1.509 121.213 122.820 -0.163 0.000 1.917 165 A HA 0.707 5.027 4.320 0.000 0.000 0.200 165 A C 1.935 179.413 177.584 -0.177 0.000 1.671 165 A CA 1.338 53.296 52.037 -0.133 0.000 1.034 165 A CB -0.510 18.431 19.000 -0.099 0.000 1.057 165 A HN 1.367 nan 8.150 nan 0.000 0.507 166 A N -0.010 122.707 122.820 -0.172 0.000 2.251 166 A HA 0.401 4.721 4.320 0.000 0.000 0.209 166 A C -0.063 177.411 177.584 -0.185 0.000 1.187 166 A CA 0.693 52.632 52.037 -0.163 0.000 0.823 166 A CB -0.365 18.564 19.000 -0.119 0.000 0.846 166 A HN 0.494 nan 8.150 nan 0.000 0.486 167 D N -2.218 118.044 120.400 -0.231 0.000 10.890 167 D HA -0.148 4.492 4.640 0.000 0.000 0.359 167 D C -0.741 175.513 176.300 -0.076 0.000 3.118 167 D CA 1.103 55.002 54.000 -0.168 0.000 2.613 167 D CB -0.544 40.125 40.800 -0.218 0.000 1.178 167 D HN 0.270 nan 8.370 nan 0.000 0.941 168 L N 1.049 122.321 121.223 0.082 0.000 2.471 168 L HA 0.279 4.619 4.340 0.000 0.000 0.263 168 L C -1.811 175.187 176.870 0.212 0.000 0.985 168 L CA -1.546 53.359 54.840 0.108 0.000 0.868 168 L CB 2.244 44.340 42.059 0.063 0.000 1.203 168 L HN 0.123 nan 8.230 nan 0.000 0.429 169 P HA -0.031 nan 4.420 nan 0.000 0.229 169 P C 0.841 178.284 177.300 0.239 0.000 1.160 169 P CA 0.632 63.825 63.100 0.155 0.000 0.777 169 P CB 0.484 32.200 31.700 0.027 0.000 0.814 170 E N -1.854 118.456 120.200 0.182 0.000 2.204 170 E HA -0.195 4.155 4.350 0.000 0.000 0.194 170 E C 1.814 178.559 176.600 0.243 0.000 0.989 170 E CA 0.904 57.404 56.400 0.167 0.000 0.824 170 E CB -0.813 28.939 29.700 0.087 0.000 0.756 170 E HN 0.490 nan 8.360 nan 0.000 0.477 171 H N -1.259 117.922 119.070 0.185 0.000 2.389 171 H HA -0.134 4.423 4.556 0.000 0.000 0.299 171 H C 1.827 177.365 175.328 0.350 0.000 1.081 171 H CA 1.118 57.292 56.048 0.210 0.000 1.345 171 H CB -0.033 29.834 29.762 0.175 0.000 1.393 171 H HN 0.254 nan 8.280 nan 0.000 0.520 172 F N 1.795 122.012 119.950 0.445 0.000 2.095 172 F HA -0.256 4.271 4.527 0.000 0.000 0.298 172 F C 1.954 177.905 175.800 0.251 0.000 1.104 172 F CA 1.972 60.213 58.000 0.401 0.000 1.232 172 F CB -0.362 38.752 39.000 0.191 0.000 0.987 172 F HN 0.223 nan 8.300 nan 0.000 0.475 173 D N 0.395 120.901 120.400 0.176 0.000 2.123 173 D HA -0.207 4.434 4.640 0.000 0.000 0.196 173 D C 2.034 178.345 176.300 0.019 0.000 0.992 173 D CA 1.836 55.858 54.000 0.036 0.000 0.833 173 D CB -0.430 40.458 40.800 0.147 0.000 0.954 173 D HN 0.559 nan 8.370 nan 0.000 0.455 174 E N 0.278 120.547 120.200 0.116 0.000 2.085 174 E HA -0.171 4.179 4.350 0.000 0.000 0.194 174 E C 2.125 178.800 176.600 0.125 0.000 0.994 174 E CA 0.432 56.901 56.400 0.114 0.000 0.801 174 E CB -0.034 29.735 29.700 0.115 0.000 0.743 174 E HN 0.109 nan 8.360 nan 0.000 0.453 175 L N 1.359 122.693 121.223 0.184 0.000 2.044 175 L HA -0.103 4.237 4.340 0.000 0.000 0.205 175 L C 2.395 179.242 176.870 -0.039 0.000 1.075 175 L CA 1.650 56.579 54.840 0.148 0.000 0.747 175 L CB -0.439 41.782 42.059 0.270 0.000 0.903 175 L HN -0.074 nan 8.230 nan 0.000 0.435 176 R N -0.368 120.004 120.500 -0.213 0.000 2.083 176 R HA -0.271 4.069 4.340 0.000 0.000 0.237 176 R C 2.220 178.488 176.300 -0.054 0.000 1.137 176 R CA 1.955 57.939 56.100 -0.194 0.000 0.951 176 R CB -0.339 29.752 30.300 -0.348 0.000 0.851 176 R HN 0.512 nan 8.270 nan 0.000 0.434 177 E N -0.003 120.180 120.200 -0.027 0.000 2.058 177 E HA -0.159 4.191 4.350 0.000 0.000 0.194 177 E C 1.665 178.280 176.600 0.025 0.000 0.997 177 E CA 2.560 58.970 56.400 0.017 0.000 0.801 177 E CB -0.343 29.378 29.700 0.034 0.000 0.746 177 E HN 0.380 nan 8.360 nan 0.000 0.450 178 T N 0.854 115.431 114.554 0.038 0.000 2.788 178 T HA -0.115 4.235 4.350 0.000 0.000 0.268 178 T C 1.799 176.516 174.700 0.029 0.000 1.044 178 T CA 1.464 63.601 62.100 0.060 0.000 1.139 178 T CB -0.221 68.716 68.868 0.115 0.000 0.867 178 T HN 0.144 nan 8.240 nan 0.000 0.454 179 L N -0.099 121.109 121.223 -0.025 0.000 2.109 179 L HA 0.046 4.386 4.340 0.000 0.000 0.207 179 L C 2.198 179.043 176.870 -0.041 0.000 1.086 179 L CA 0.562 55.353 54.840 -0.083 0.000 0.760 179 L CB -0.480 41.495 42.059 -0.140 0.000 0.910 179 L HN 0.191 nan 8.230 nan 0.000 0.437 180 L N -0.221 120.994 121.223 -0.013 0.000 2.291 180 L HA -0.072 4.268 4.340 0.000 0.000 0.214 180 L C 0.822 177.697 176.870 0.008 0.000 1.120 180 L CA 0.927 55.768 54.840 0.002 0.000 0.799 180 L CB -0.710 41.360 42.059 0.019 0.000 0.925 180 L HN 0.175 nan 8.230 nan 0.000 0.446 181 D N -1.090 119.319 120.400 0.015 0.000 2.455 181 D HA 0.106 4.746 4.640 0.000 0.000 0.241 181 D C 1.564 177.876 176.300 0.020 0.000 1.138 181 D CA 0.799 54.812 54.000 0.023 0.000 0.877 181 D CB 1.244 42.065 40.800 0.035 0.000 1.187 181 D HN 0.105 nan 8.370 nan 0.000 0.451 182 G N 3.055 111.867 108.800 0.020 0.000 2.446 182 G HA2 -0.309 3.651 3.960 0.000 0.000 0.217 182 G HA3 -0.309 3.651 3.960 0.000 0.000 0.217 182 G C 0.975 175.889 174.900 0.024 0.000 1.168 182 G CA 1.141 46.251 45.100 0.018 0.000 0.771 182 G HN 0.616 nan 8.290 nan 0.000 0.551 183 D N -0.148 120.270 120.400 0.031 0.000 2.143 183 D HA -0.082 4.558 4.640 0.000 0.000 0.230 183 D C 1.297 177.629 176.300 0.053 0.000 1.058 183 D CA 1.073 55.096 54.000 0.039 0.000 0.947 183 D CB -0.226 40.599 40.800 0.041 0.000 1.269 183 D HN 0.269 nan 8.370 nan 0.000 0.498 184 I N 0.819 121.435 120.570 0.077 0.000 3.473 184 I HA -0.295 3.875 4.170 0.000 0.000 0.126 184 I C -0.791 175.410 176.117 0.140 0.000 0.969 184 I CA 0.240 61.618 61.300 0.130 0.000 2.751 184 I CB 0.253 38.329 38.000 0.126 0.000 1.106 184 I HN 0.256 nan 8.210 nan 0.000 0.344 185 E N 8.326 128.625 120.200 0.166 0.000 1.795 185 E HA 0.180 4.530 4.350 0.000 0.000 0.261 185 E C 0.143 176.872 176.600 0.215 0.000 1.238 185 E CA -0.267 56.212 56.400 0.133 0.000 1.001 185 E CB 0.247 29.986 29.700 0.066 0.000 1.065 185 E HN 0.423 nan 8.360 nan 0.000 0.418 186 L N 0.000 121.314 121.223 0.152 0.000 2.949 186 L HA 0.000 4.340 4.340 0.000 0.000 0.249 186 L CA 0.000 54.918 54.840 0.130 0.000 0.813 186 L CB 0.000 42.084 42.059 0.042 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502