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 1m1k_1_O DATA FIRST_RESID 1 DATA SEQUENCE ATGPRYKVPM RRRREARTDY HQRLRLLKSG KPRLVARKSN KHVRAQLVTL DATA SEQUENCE GPNGDDTLAS AHSSDLAEYG WEAPTGNMPS AYLTGLLAGL RAQEAGVEEA DATA SEQUENCE VLDIGLNSPT PGSKVFAIQE GAIDAGLDIP HNDDVLADWQ RTRGAHIAEY DATA SEQUENCE DEQLEEPLYS GDFDAADLPE HFDELRETLL DGDIEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.338 177.584 -0.409 0.000 1.274 1 A CA 0.000 51.722 52.037 -0.526 0.000 0.836 1 A CB 0.000 18.578 19.000 -0.703 0.000 0.831 2 T N 0.182 114.418 114.554 -0.531 0.000 2.851 2 T HA 0.430 4.780 4.350 0.000 0.000 0.262 2 T C 0.997 175.667 174.700 -0.049 0.000 1.043 2 T CA 1.618 63.605 62.100 -0.188 0.000 1.140 2 T CB -0.016 68.822 68.868 -0.049 0.000 0.872 2 T HN 1.356 nan 8.240 nan 0.000 0.446 3 G N 0.075 108.889 108.800 0.023 0.000 2.606 3 G HA2 0.465 4.425 3.960 0.000 0.000 0.300 3 G HA3 0.465 4.425 3.960 0.000 0.000 0.300 3 G C -2.434 172.515 174.900 0.083 0.000 1.360 3 G CA -0.879 44.251 45.100 0.050 0.000 0.783 3 G HN -0.201 nan 8.290 nan 0.000 0.484 4 P HA -0.011 nan 4.420 nan 0.000 0.218 4 P C 1.623 178.962 177.300 0.065 0.000 1.148 4 P CA 0.737 63.868 63.100 0.052 0.000 0.822 4 P CB 0.282 32.001 31.700 0.031 0.000 0.784 5 R N -2.040 118.503 120.500 0.073 0.000 2.275 5 R HA 0.015 4.355 4.340 0.000 0.000 0.199 5 R C 0.481 176.821 176.300 0.065 0.000 0.989 5 R CA -0.207 55.925 56.100 0.054 0.000 1.016 5 R CB -0.406 29.917 30.300 0.038 0.000 0.918 5 R HN 0.142 nan 8.270 nan 0.000 0.473 6 Y N 1.654 121.952 120.300 -0.003 0.000 2.610 6 Y HA -0.064 4.486 4.550 0.000 0.000 0.332 6 Y C -0.211 175.686 175.900 -0.005 0.000 1.201 6 Y CA 0.288 58.386 58.100 -0.003 0.000 1.465 6 Y CB 0.507 38.966 38.460 -0.002 0.000 1.283 6 Y HN -0.238 nan 8.280 nan 0.000 0.563 7 K N 5.105 125.171 120.400 -0.556 0.000 2.316 7 K HA 0.425 4.746 4.320 0.000 0.000 0.267 7 K C -1.941 174.515 176.600 -0.240 0.000 1.025 7 K CA -0.484 55.625 56.287 -0.297 0.000 0.896 7 K CB 0.506 32.851 32.500 -0.258 0.000 1.124 7 K HN 0.429 nan 8.250 nan 0.000 0.451 8 V N 7.551 127.483 119.914 0.030 0.000 2.364 8 V HA 0.325 4.445 4.120 0.000 0.000 0.272 8 V C -1.846 174.265 176.094 0.029 0.000 1.036 8 V CA -1.809 60.560 62.300 0.114 0.000 0.880 8 V CB 0.769 32.688 31.823 0.159 0.000 0.991 8 V HN 0.816 nan 8.190 nan 0.000 0.460 9 P HA 0.045 nan 4.420 nan 0.000 0.270 9 P C 0.180 177.473 177.300 -0.010 0.000 1.216 9 P CA 0.080 63.178 63.100 -0.003 0.000 0.788 9 P CB 0.368 32.083 31.700 0.026 0.000 0.883 10 M N 1.297 120.863 119.600 -0.055 0.000 2.248 10 M HA 0.041 4.521 4.480 0.000 0.000 0.337 10 M C 1.999 178.311 176.300 0.021 0.000 1.121 10 M CA 0.347 55.605 55.300 -0.070 0.000 1.155 10 M CB 0.278 32.734 32.600 -0.241 0.000 1.514 10 M HN 0.385 nan 8.290 nan 0.000 0.452 11 R N 1.589 122.110 120.500 0.035 0.000 2.115 11 R HA -0.175 4.165 4.340 0.000 0.000 0.239 11 R C 1.659 178.019 176.300 0.099 0.000 1.133 11 R CA 2.019 58.155 56.100 0.060 0.000 0.935 11 R CB -0.056 30.276 30.300 0.052 0.000 0.853 11 R HN 0.597 nan 8.270 nan 0.000 0.433 12 R N -0.203 120.395 120.500 0.164 0.000 2.377 12 R HA -0.118 4.222 4.340 0.000 0.000 0.207 12 R C 1.953 178.377 176.300 0.207 0.000 1.075 12 R CA 0.785 56.998 56.100 0.187 0.000 1.035 12 R CB -0.060 30.367 30.300 0.212 0.000 0.857 12 R HN 0.113 nan 8.270 nan 0.000 0.475 13 R N 0.585 121.213 120.500 0.214 0.000 2.225 13 R HA 0.100 4.440 4.340 0.000 0.000 0.194 13 R C 1.774 178.134 176.300 0.100 0.000 0.957 13 R CA 0.673 56.878 56.100 0.176 0.000 1.042 13 R CB 0.137 30.541 30.300 0.174 0.000 1.004 13 R HN -0.028 nan 8.270 nan 0.000 0.509 14 R N 0.707 121.257 120.500 0.083 0.000 2.070 14 R HA -0.053 4.287 4.340 0.000 0.000 0.232 14 R C 1.609 177.942 176.300 0.055 0.000 1.138 14 R CA 1.938 58.075 56.100 0.063 0.000 0.936 14 R CB -0.284 30.050 30.300 0.056 0.000 0.839 14 R HN 0.347 nan 8.270 nan 0.000 0.429 15 E N 0.532 120.766 120.200 0.056 0.000 2.510 15 E HA -0.055 4.295 4.350 0.000 0.000 0.202 15 E C 0.435 177.057 176.600 0.037 0.000 1.072 15 E CA 0.443 56.868 56.400 0.042 0.000 0.883 15 E CB -0.021 29.704 29.700 0.040 0.000 0.818 15 E HN 0.404 nan 8.360 nan 0.000 0.548 16 A N 1.182 124.029 122.820 0.046 0.000 2.745 16 A HA -0.314 4.006 4.320 0.000 0.000 0.296 16 A C 1.180 178.776 177.584 0.019 0.000 1.500 16 A CA 1.433 53.491 52.037 0.036 0.000 0.766 16 A CB -1.677 17.340 19.000 0.028 0.000 1.030 16 A HN 0.421 nan 8.150 nan 0.000 0.489 17 R N -1.429 119.081 120.500 0.016 0.000 2.257 17 R HA 0.129 4.469 4.340 0.000 0.000 0.195 17 R C 0.054 176.322 176.300 -0.054 0.000 0.921 17 R CA 1.017 57.110 56.100 -0.012 0.000 1.069 17 R CB 0.408 30.705 30.300 -0.005 0.000 1.115 17 R HN 0.462 nan 8.270 nan 0.000 0.571 18 T N 1.065 115.570 114.554 -0.082 0.000 2.807 18 T HA 0.122 4.473 4.350 0.000 0.000 0.279 18 T C -1.163 173.411 174.700 -0.210 0.000 0.993 18 T CA -0.650 61.307 62.100 -0.239 0.000 0.970 18 T CB 2.227 70.779 68.868 -0.526 0.000 0.950 18 T HN -0.038 nan 8.240 nan 0.000 0.441 19 D N 2.052 122.343 120.400 -0.181 0.000 2.396 19 D HA 0.137 4.777 4.640 0.000 0.000 0.225 19 D C 0.103 176.340 176.300 -0.105 0.000 1.121 19 D CA -0.390 53.580 54.000 -0.051 0.000 0.853 19 D CB 0.562 41.355 40.800 -0.011 0.000 1.043 19 D HN 0.520 nan 8.370 nan 0.000 0.500 20 Y N 2.147 122.464 120.300 0.027 0.000 2.373 20 Y HA -0.112 4.438 4.550 0.000 0.000 0.293 20 Y C 2.363 178.226 175.900 -0.061 0.000 1.129 20 Y CA 0.814 58.898 58.100 -0.027 0.000 1.226 20 Y CB 0.093 38.512 38.460 -0.068 0.000 1.000 20 Y HN 0.614 nan 8.280 nan 0.000 0.549 21 H N -0.517 118.628 119.070 0.124 0.000 2.363 21 H HA -0.156 4.401 4.556 0.000 0.000 0.301 21 H C 2.072 177.423 175.328 0.038 0.000 1.074 21 H CA 1.643 57.735 56.048 0.073 0.000 1.354 21 H CB -0.025 29.769 29.762 0.053 0.000 1.397 21 H HN 0.426 nan 8.280 nan 0.000 0.516 22 Q N 1.069 120.949 119.800 0.134 0.000 2.119 22 Q HA -0.151 4.189 4.340 0.000 0.000 0.201 22 Q C 2.446 178.458 176.000 0.020 0.000 0.972 22 Q CA 1.068 56.907 55.803 0.060 0.000 0.847 22 Q CB 0.139 28.893 28.738 0.027 0.000 0.903 22 Q HN 0.239 nan 8.270 nan 0.000 0.433 23 R N 0.015 120.505 120.500 -0.016 0.000 2.091 23 R HA -0.195 4.145 4.340 0.000 0.000 0.238 23 R C 2.325 178.623 176.300 -0.003 0.000 1.136 23 R CA 1.443 57.518 56.100 -0.043 0.000 0.959 23 R CB -0.371 29.855 30.300 -0.123 0.000 0.856 23 R HN 0.328 nan 8.270 nan 0.000 0.437 24 L N 0.929 122.163 121.223 0.018 0.000 1.994 24 L HA -0.120 4.220 4.340 0.000 0.000 0.208 24 L C 2.160 179.042 176.870 0.021 0.000 1.071 24 L CA 1.856 56.707 54.840 0.019 0.000 0.745 24 L CB -0.610 41.453 42.059 0.007 0.000 0.892 24 L HN 0.060 nan 8.230 nan 0.000 0.431 25 R N -1.005 119.514 120.500 0.033 0.000 2.113 25 R HA -0.205 4.135 4.340 0.000 0.000 0.244 25 R C 2.145 178.457 176.300 0.020 0.000 1.142 25 R CA 1.762 57.882 56.100 0.032 0.000 0.953 25 R CB -0.687 29.639 30.300 0.042 0.000 0.860 25 R HN 0.285 nan 8.270 nan 0.000 0.438 26 L N 0.429 121.660 121.223 0.014 0.000 2.012 26 L HA -0.155 4.185 4.340 0.000 0.000 0.210 26 L C 2.042 178.916 176.870 0.006 0.000 1.073 26 L CA 1.685 56.529 54.840 0.008 0.000 0.748 26 L CB -0.840 41.217 42.059 -0.003 0.000 0.891 26 L HN 0.260 nan 8.230 nan 0.000 0.431 27 L N -0.947 120.278 121.223 0.005 0.000 2.353 27 L HA -0.185 4.155 4.340 0.000 0.000 0.220 27 L C 2.434 179.308 176.870 0.007 0.000 1.133 27 L CA 0.556 55.398 54.840 0.005 0.000 0.798 27 L CB -0.532 41.531 42.059 0.006 0.000 0.922 27 L HN 0.267 nan 8.230 nan 0.000 0.445 28 K N 0.267 120.672 120.400 0.009 0.000 2.103 28 K HA -0.170 4.150 4.320 0.000 0.000 0.207 28 K C 2.302 178.907 176.600 0.007 0.000 1.048 28 K CA 1.763 58.056 56.287 0.009 0.000 0.930 28 K CB -0.388 32.119 32.500 0.012 0.000 0.716 28 K HN 0.450 nan 8.250 nan 0.000 0.444 29 S N -0.136 115.568 115.700 0.007 0.000 2.442 29 S HA -0.064 4.406 4.470 0.000 0.000 0.236 29 S C 1.630 176.232 174.600 0.004 0.000 1.007 29 S CA 1.178 59.382 58.200 0.006 0.000 0.965 29 S CB -0.463 62.741 63.200 0.007 0.000 0.773 29 S HN 0.459 nan 8.310 nan 0.000 0.504 30 G N 0.951 109.753 108.800 0.004 0.000 2.166 30 G HA2 -0.299 3.662 3.960 0.000 0.000 0.260 30 G HA3 -0.299 3.662 3.960 0.000 0.000 0.260 30 G C 0.036 174.937 174.900 0.002 0.000 0.986 30 G CA 0.823 45.924 45.100 0.003 0.000 0.683 30 G HN 0.650 nan 8.290 nan 0.000 0.527 31 K N 0.064 120.466 120.400 0.003 0.000 2.210 31 K HA 0.551 4.871 4.320 0.000 0.000 0.236 31 K C -2.528 174.072 176.600 0.000 0.000 1.016 31 K CA -2.105 54.183 56.287 0.002 0.000 0.913 31 K CB 1.030 33.532 32.500 0.004 0.000 1.141 31 K HN -0.046 nan 8.250 nan 0.000 0.462 32 P HA 0.169 nan 4.420 nan 0.000 0.275 32 P C -0.977 176.321 177.300 -0.004 0.000 1.228 32 P CA -0.185 62.912 63.100 -0.004 0.000 0.786 32 P CB 0.658 32.354 31.700 -0.006 0.000 0.927 33 R N 1.598 122.093 120.500 -0.008 0.000 2.404 33 R HA 0.433 4.773 4.340 0.000 0.000 0.291 33 R C -0.560 175.732 176.300 -0.014 0.000 1.025 33 R CA -0.928 55.166 56.100 -0.010 0.000 0.991 33 R CB 0.638 30.930 30.300 -0.015 0.000 1.053 33 R HN 0.349 nan 8.270 nan 0.000 0.479 34 L N 4.401 125.617 121.223 -0.013 0.000 2.287 34 L HA 0.234 4.574 4.340 0.000 0.000 0.280 34 L C -0.924 175.931 176.870 -0.025 0.000 1.055 34 L CA -0.339 54.489 54.840 -0.020 0.000 0.863 34 L CB 1.295 43.343 42.059 -0.017 0.000 1.245 34 L HN 0.293 nan 8.230 nan 0.000 0.432 35 V N 5.375 125.271 119.914 -0.031 0.000 2.397 35 V HA 0.415 4.535 4.120 0.000 0.000 0.262 35 V C 0.881 176.947 176.094 -0.046 0.000 1.047 35 V CA 0.049 62.327 62.300 -0.037 0.000 1.003 35 V CB 0.236 32.038 31.823 -0.034 0.000 1.037 35 V HN 0.878 nan 8.190 nan 0.000 0.480 36 A N 7.524 130.312 122.820 -0.054 0.000 2.280 36 A HA 0.775 5.095 4.320 0.000 0.000 0.320 36 A C 0.022 177.562 177.584 -0.073 0.000 1.366 36 A CA -0.655 51.342 52.037 -0.067 0.000 0.938 36 A CB 0.218 19.174 19.000 -0.074 0.000 1.157 36 A HN 0.639 nan 8.150 nan 0.000 0.536 37 R N 1.713 122.171 120.500 -0.070 0.000 2.803 37 R HA 0.633 4.974 4.340 0.000 0.000 0.276 37 R C -0.689 175.569 176.300 -0.070 0.000 0.978 37 R CA -0.478 55.583 56.100 -0.066 0.000 0.939 37 R CB 1.987 32.256 30.300 -0.051 0.000 1.179 37 R HN 0.783 nan 8.270 nan 0.000 0.472 38 K N -0.100 120.265 120.400 -0.057 0.000 2.352 38 K HA 0.627 4.947 4.320 0.000 0.000 0.240 38 K C -0.550 176.035 176.600 -0.026 0.000 1.017 38 K CA -0.729 55.528 56.287 -0.049 0.000 0.851 38 K CB 2.308 34.779 32.500 -0.047 0.000 1.261 38 K HN 0.467 nan 8.250 nan 0.000 0.451 39 S N -0.492 115.201 115.700 -0.012 0.000 2.607 39 S HA 0.227 4.697 4.470 0.000 0.000 0.273 39 S C 0.093 174.691 174.600 -0.003 0.000 1.148 39 S CA -0.709 57.498 58.200 0.012 0.000 0.833 39 S CB 1.142 64.380 63.200 0.063 0.000 1.130 39 S HN 0.647 nan 8.310 nan 0.000 0.470 40 N N 1.734 120.432 118.700 -0.004 0.000 2.137 40 N HA -0.059 4.681 4.740 0.000 0.000 0.190 40 N C 1.023 176.502 175.510 -0.051 0.000 1.017 40 N CA 1.437 54.475 53.050 -0.019 0.000 0.859 40 N CB -0.117 38.362 38.487 -0.012 0.000 1.002 40 N HN 0.561 nan 8.380 nan 0.000 0.428 41 K N -1.299 119.049 120.400 -0.087 0.000 2.370 41 K HA 0.124 4.444 4.320 0.000 0.000 0.194 41 K C 0.236 176.605 176.600 -0.385 0.000 1.070 41 K CA 0.222 56.366 56.287 -0.238 0.000 0.998 41 K CB 0.641 32.951 32.500 -0.317 0.000 0.911 41 K HN 0.213 nan 8.250 nan 0.000 0.533 42 H N -0.846 118.219 119.070 -0.009 0.000 2.927 42 H HA 0.469 5.025 4.556 0.000 0.000 0.316 42 H C -1.002 174.233 175.328 -0.155 0.000 1.403 42 H CA -0.802 55.198 56.048 -0.080 0.000 1.288 42 H CB 1.947 31.650 29.762 -0.098 0.000 1.944 42 H HN -0.317 nan 8.280 nan 0.000 0.629 43 V N 1.087 120.941 119.914 -0.100 0.000 2.711 43 V HA 0.291 4.411 4.120 0.000 0.000 0.304 43 V C -0.511 175.417 176.094 -0.276 0.000 1.097 43 V CA -0.635 61.577 62.300 -0.147 0.000 0.906 43 V CB 2.793 34.566 31.823 -0.083 0.000 1.015 43 V HN 0.627 nan 8.190 nan 0.000 0.427 44 R N 3.707 124.075 120.500 -0.221 0.000 2.711 44 R HA 0.896 5.236 4.340 0.000 0.000 0.284 44 R C -0.831 175.409 176.300 -0.101 0.000 0.968 44 R CA -0.146 55.845 56.100 -0.181 0.000 0.924 44 R CB 2.008 32.231 30.300 -0.128 0.000 1.162 44 R HN 0.856 nan 8.270 nan 0.000 0.465 45 A N 3.946 126.722 122.820 -0.074 0.000 2.446 45 A HA 0.385 4.705 4.320 0.000 0.000 0.282 45 A C -1.386 176.173 177.584 -0.042 0.000 1.102 45 A CA -0.697 51.303 52.037 -0.062 0.000 0.737 45 A CB 1.369 20.324 19.000 -0.075 0.000 1.212 45 A HN 0.746 nan 8.150 nan 0.000 0.434 46 Q N 1.134 120.913 119.800 -0.035 0.000 2.348 46 Q HA 0.668 5.008 4.340 0.000 0.000 0.271 46 Q C -1.122 174.863 176.000 -0.025 0.000 1.067 46 Q CA -0.679 55.110 55.803 -0.024 0.000 0.839 46 Q CB 2.792 31.520 28.738 -0.017 0.000 1.354 46 Q HN 0.677 nan 8.270 nan 0.000 0.447 47 L N 2.398 123.608 121.223 -0.021 0.000 2.301 47 L HA 0.471 4.811 4.340 0.000 0.000 0.278 47 L C -1.080 175.782 176.870 -0.014 0.000 1.022 47 L CA -0.716 54.112 54.840 -0.019 0.000 0.854 47 L CB 1.249 43.296 42.059 -0.019 0.000 1.226 47 L HN 0.374 nan 8.230 nan 0.000 0.429 48 V N 2.131 122.036 119.914 -0.014 0.000 2.532 48 V HA 0.506 4.627 4.120 0.000 0.000 0.295 48 V C 0.305 176.393 176.094 -0.009 0.000 1.041 48 V CA -0.328 61.965 62.300 -0.012 0.000 0.926 48 V CB 1.984 33.798 31.823 -0.015 0.000 0.992 48 V HN 0.666 nan 8.190 nan 0.000 0.457 49 T N 3.166 117.716 114.554 -0.006 0.000 2.930 49 T HA 0.629 4.979 4.350 0.000 0.000 0.290 49 T C -0.966 173.733 174.700 -0.002 0.000 1.052 49 T CA -0.512 61.585 62.100 -0.004 0.000 1.017 49 T CB 1.366 70.232 68.868 -0.003 0.000 1.137 49 T HN 0.350 nan 8.240 nan 0.000 0.511 50 L N 2.407 123.630 121.223 -0.000 0.000 2.349 50 L HA 0.687 5.027 4.340 0.000 0.000 0.275 50 L C 0.664 177.536 176.870 0.003 0.000 1.115 50 L CA 0.580 55.422 54.840 0.003 0.000 0.820 50 L CB 0.751 42.812 42.059 0.004 0.000 1.135 50 L HN 0.809 nan 8.230 nan 0.000 0.445 51 G N 3.415 112.219 108.800 0.005 0.000 2.605 51 G HA2 0.557 4.517 3.960 0.000 0.000 0.296 51 G HA3 0.557 4.517 3.960 0.000 0.000 0.296 51 G C -2.264 172.640 174.900 0.007 0.000 1.304 51 G CA -0.809 44.294 45.100 0.005 0.000 0.941 51 G HN 0.496 nan 8.290 nan 0.000 0.475 52 P HA -0.049 nan 4.420 nan 0.000 0.216 52 P C 0.905 178.210 177.300 0.007 0.000 1.150 52 P CA 0.990 64.094 63.100 0.006 0.000 0.837 52 P CB 0.344 32.046 31.700 0.004 0.000 0.786 53 N N -1.216 117.488 118.700 0.008 0.000 2.200 53 N HA 0.305 5.045 4.740 0.000 0.000 0.224 53 N C 0.702 176.219 175.510 0.012 0.000 1.179 53 N CA 0.563 53.619 53.050 0.009 0.000 0.877 53 N CB 1.494 39.986 38.487 0.007 0.000 1.072 53 N HN 0.143 nan 8.380 nan 0.000 0.519 54 G N 0.247 109.054 108.800 0.013 0.000 2.351 54 G HA2 -0.103 3.857 3.960 0.000 0.000 0.353 54 G HA3 -0.103 3.857 3.960 0.000 0.000 0.353 54 G C -1.827 173.079 174.900 0.010 0.000 1.358 54 G CA -0.914 44.195 45.100 0.015 0.000 0.995 54 G HN -0.057 nan 8.290 nan 0.000 0.611 55 D N 0.432 120.837 120.400 0.008 0.000 2.400 55 D HA 0.370 5.010 4.640 0.000 0.000 0.238 55 D C -0.366 175.935 176.300 0.001 0.000 1.157 55 D CA 0.576 54.578 54.000 0.002 0.000 0.889 55 D CB 0.802 41.600 40.800 -0.004 0.000 1.199 55 D HN 0.302 nan 8.370 nan 0.000 0.436 56 D N 0.499 120.899 120.400 -0.001 0.000 2.492 56 D HA 0.197 4.838 4.640 0.000 0.000 0.248 56 D C -0.547 175.751 176.300 -0.003 0.000 1.101 56 D CA -0.326 53.673 54.000 -0.001 0.000 0.840 56 D CB 1.549 42.348 40.800 -0.001 0.000 1.209 56 D HN 0.032 nan 8.370 nan 0.000 0.524 57 T N 2.863 117.415 114.554 -0.003 0.000 2.728 57 T HA 0.167 4.517 4.350 0.000 0.000 0.296 57 T C 1.421 176.119 174.700 -0.004 0.000 0.940 57 T CA -0.375 61.722 62.100 -0.005 0.000 1.013 57 T CB 0.897 69.763 68.868 -0.004 0.000 0.912 57 T HN 0.098 nan 8.240 nan 0.000 0.484 58 L N 2.425 123.644 121.223 -0.005 0.000 2.477 58 L HA 0.503 4.843 4.340 0.000 0.000 0.220 58 L C 1.120 177.986 176.870 -0.005 0.000 1.106 58 L CA 0.430 55.268 54.840 -0.005 0.000 0.851 58 L CB -0.216 41.840 42.059 -0.005 0.000 0.994 58 L HN 0.768 nan 8.230 nan 0.000 0.462 59 A N -1.297 121.519 122.820 -0.007 0.000 2.555 59 A HA 0.710 5.030 4.320 0.000 0.000 0.297 59 A C -0.536 177.042 177.584 -0.011 0.000 1.060 59 A CA -0.040 51.991 52.037 -0.009 0.000 0.710 59 A CB 1.137 20.129 19.000 -0.014 0.000 1.282 59 A HN -0.003 nan 8.150 nan 0.000 0.399 60 S N 0.435 116.131 115.700 -0.006 0.000 2.638 60 S HA 0.989 5.459 4.470 0.000 0.000 0.274 60 S C -0.612 173.988 174.600 -0.001 0.000 1.157 60 S CA -0.151 58.046 58.200 -0.005 0.000 0.826 60 S CB 1.788 64.992 63.200 0.006 0.000 1.139 60 S HN 2.546 nan 8.310 nan 0.000 0.474 61 A N 1.347 124.167 122.820 -0.000 0.000 2.517 61 A HA 0.715 5.035 4.320 0.000 0.000 0.297 61 A C -1.476 176.125 177.584 0.029 0.000 1.050 61 A CA -0.530 51.511 52.037 0.006 0.000 0.694 61 A CB 1.268 20.243 19.000 -0.042 0.000 1.277 61 A HN 0.981 nan 8.150 nan 0.000 0.400 62 H N 1.796 120.833 119.070 -0.054 0.000 2.538 62 H HA 0.419 4.975 4.556 0.000 0.000 0.353 62 H C 1.251 176.535 175.328 -0.073 0.000 1.109 62 H CA 0.306 56.309 56.048 -0.075 0.000 1.192 62 H CB 2.367 32.064 29.762 -0.108 0.000 1.555 62 H HN 0.803 nan 8.280 nan 0.000 0.518 63 S N 2.298 117.931 115.700 -0.112 0.000 2.465 63 S HA -0.217 4.253 4.470 0.000 0.000 0.241 63 S C 1.916 176.636 174.600 0.200 0.000 1.000 63 S CA 1.420 59.635 58.200 0.024 0.000 0.964 63 S CB -0.300 62.929 63.200 0.049 0.000 0.763 63 S HN 0.628 nan 8.310 nan 0.000 0.512 64 S N 3.335 119.230 115.700 0.327 0.000 2.335 64 S HA -0.161 4.309 4.470 0.000 0.000 0.217 64 S C 1.527 176.198 174.600 0.120 0.000 1.032 64 S CA 0.930 59.215 58.200 0.141 0.000 0.985 64 S CB -1.071 61.969 63.200 -0.267 0.000 0.896 64 S HN 0.774 nan 8.310 nan 0.000 0.445 65 D N 1.150 121.599 120.400 0.081 0.000 2.370 65 D HA -0.006 4.634 4.640 0.000 0.000 0.256 65 D C 1.387 177.812 176.300 0.208 0.000 1.197 65 D CA 0.014 54.075 54.000 0.103 0.000 0.922 65 D CB -0.041 40.807 40.800 0.080 0.000 0.911 65 D HN 0.347 nan 8.370 nan 0.000 0.517 66 L N 1.036 122.369 121.223 0.183 0.000 2.127 66 L HA 0.166 4.506 4.340 0.000 0.000 0.203 66 L C 2.511 179.578 176.870 0.330 0.000 1.080 66 L CA 1.186 56.131 54.840 0.176 0.000 0.768 66 L CB -0.759 41.250 42.059 -0.083 0.000 0.924 66 L HN 0.107 nan 8.230 nan 0.000 0.444 67 A N -0.774 122.235 122.820 0.315 0.000 1.986 67 A HA -0.296 4.024 4.320 0.000 0.000 0.220 67 A C 2.216 179.917 177.584 0.195 0.000 1.171 67 A CA 1.786 54.005 52.037 0.303 0.000 0.640 67 A CB -0.767 18.363 19.000 0.215 0.000 0.811 67 A HN 0.593 nan 8.150 nan 0.000 0.451 68 E N -1.727 118.547 120.200 0.124 0.000 2.393 68 E HA -0.220 4.130 4.350 0.000 0.000 0.201 68 E C 0.475 176.925 176.600 -0.250 0.000 1.025 68 E CA 1.182 57.533 56.400 -0.081 0.000 0.856 68 E CB -0.145 29.467 29.700 -0.146 0.000 0.771 68 E HN 0.824 nan 8.360 nan 0.000 0.526 69 Y N -1.693 118.667 120.300 0.101 0.000 2.557 69 Y HA 0.340 4.890 4.550 0.000 0.000 0.247 69 Y C 1.139 177.131 175.900 0.153 0.000 1.164 69 Y CA 0.199 58.362 58.100 0.104 0.000 1.218 69 Y CB 1.791 40.301 38.460 0.084 0.000 1.210 69 Y HN 0.125 nan 8.280 nan 0.000 0.529 70 G N -1.144 107.829 108.800 0.289 0.000 2.159 70 G HA2 -0.228 3.732 3.960 0.000 0.000 0.170 70 G HA3 -0.228 3.732 3.960 0.000 0.000 0.170 70 G C -0.248 174.900 174.900 0.412 0.000 1.007 70 G CA -0.668 44.608 45.100 0.294 0.000 0.672 70 G HN 0.321 nan 8.290 nan 0.000 0.507 71 W N 1.430 122.801 121.300 0.119 0.000 2.345 71 W HA 0.574 5.234 4.660 0.000 0.000 0.308 71 W C 0.427 176.935 176.519 -0.019 0.000 1.273 71 W CA 0.031 57.366 57.345 -0.017 0.000 1.243 71 W CB 0.874 30.316 29.460 -0.030 0.000 1.260 71 W HN 0.274 nan 8.180 nan 0.000 0.509 72 E N 3.901 123.753 120.200 -0.579 0.000 2.693 72 E HA 0.301 4.652 4.350 0.000 0.000 0.214 72 E C -0.256 175.655 176.600 -1.149 0.000 0.990 72 E CA -0.050 56.041 56.400 -0.515 0.000 1.047 72 E CB 0.420 30.013 29.700 -0.178 0.000 1.039 72 E HN 0.371 nan 8.360 nan 0.000 0.475 73 A N 0.879 122.749 122.820 -1.583 0.000 2.344 73 A HA 0.713 5.033 4.320 0.000 0.000 0.307 73 A C -2.641 174.713 177.584 -0.383 0.000 1.151 73 A CA -1.582 49.721 52.037 -1.223 0.000 0.842 73 A CB 0.673 18.929 19.000 -1.239 0.000 1.350 73 A HN 0.002 nan 8.150 nan 0.000 0.459 74 P HA 0.100 nan 4.420 nan 0.000 0.271 74 P C 0.601 178.048 177.300 0.245 0.000 1.233 74 P CA 0.854 63.931 63.100 -0.038 0.000 0.795 74 P CB 0.405 32.015 31.700 -0.149 0.000 0.936 75 T N -4.352 110.284 114.554 0.136 0.000 3.091 75 T HA 0.274 4.624 4.350 0.000 0.000 0.277 75 T C 1.055 175.787 174.700 0.053 0.000 0.996 75 T CA -0.010 62.190 62.100 0.167 0.000 0.897 75 T CB -0.367 68.641 68.868 0.234 0.000 1.109 75 T HN 0.417 nan 8.240 nan 0.000 0.534 76 G N 2.277 111.085 108.800 0.014 0.000 4.125 76 G HA2 0.466 4.427 3.960 0.000 0.000 0.301 76 G HA3 0.466 4.427 3.960 0.000 0.000 0.301 76 G C -0.301 174.626 174.900 0.044 0.000 1.273 76 G CA -0.785 44.315 45.100 -0.001 0.000 1.095 76 G HN 0.636 nan 8.290 nan 0.000 0.582 77 N N -1.626 117.123 118.700 0.082 0.000 2.761 77 N HA 0.434 5.174 4.740 0.000 0.000 0.283 77 N C 1.252 176.820 175.510 0.097 0.000 1.377 77 N CA -1.088 52.031 53.050 0.115 0.000 0.791 77 N CB 0.748 39.338 38.487 0.171 0.000 1.540 77 N HN -0.249 nan 8.380 nan 0.000 0.539 78 M N -0.722 118.949 119.600 0.118 0.000 2.073 78 M HA -0.040 4.440 4.480 0.000 0.000 0.258 78 M C -0.873 175.439 176.300 0.019 0.000 1.070 78 M CA 1.991 57.327 55.300 0.061 0.000 1.103 78 M CB -2.376 30.242 32.600 0.030 0.000 1.321 78 M HN 0.501 nan 8.290 nan 0.000 0.405 79 P HA -0.096 nan 4.420 nan 0.000 0.216 79 P C 1.912 179.228 177.300 0.026 0.000 1.150 79 P CA 1.466 64.468 63.100 -0.164 0.000 0.837 79 P CB -0.060 31.561 31.700 -0.132 0.000 0.786 80 S N -0.813 114.880 115.700 -0.011 0.000 2.351 80 S HA -0.207 4.263 4.470 0.000 0.000 0.220 80 S C 2.001 176.551 174.600 -0.083 0.000 1.035 80 S CA 1.571 59.670 58.200 -0.167 0.000 1.031 80 S CB -1.205 61.976 63.200 -0.032 0.000 0.928 80 S HN 0.069 nan 8.310 nan 0.000 0.433 81 A N 0.594 123.412 122.820 -0.004 0.000 1.869 81 A HA -0.217 4.103 4.320 0.000 0.000 0.218 81 A C 2.028 179.638 177.584 0.044 0.000 1.203 81 A CA 2.272 54.312 52.037 0.006 0.000 0.638 81 A CB -1.617 17.398 19.000 0.025 0.000 0.831 81 A HN 0.807 nan 8.150 nan 0.000 0.450 82 Y N 0.517 120.828 120.300 0.018 0.000 2.081 82 Y HA -0.267 4.283 4.550 0.000 0.000 0.280 82 Y C 2.070 178.000 175.900 0.050 0.000 1.163 82 Y CA 2.260 60.413 58.100 0.089 0.000 1.135 82 Y CB -0.343 38.254 38.460 0.228 0.000 0.970 82 Y HN 0.252 nan 8.280 nan 0.000 0.498 83 L N -0.805 120.620 121.223 0.336 0.000 2.046 83 L HA -0.244 4.096 4.340 0.000 0.000 0.208 83 L C 2.367 179.173 176.870 -0.106 0.000 1.077 83 L CA 1.813 56.714 54.840 0.102 0.000 0.747 83 L CB -1.012 40.989 42.059 -0.096 0.000 0.896 83 L HN 0.231 nan 8.230 nan 0.000 0.432 84 T N -0.286 114.193 114.554 -0.124 0.000 2.788 84 T HA -0.116 4.235 4.350 0.000 0.000 0.268 84 T C 1.890 176.509 174.700 -0.135 0.000 1.044 84 T CA 1.289 63.311 62.100 -0.131 0.000 1.139 84 T CB -0.551 68.246 68.868 -0.118 0.000 0.867 84 T HN 0.570 nan 8.240 nan 0.000 0.454 85 G N 1.655 110.359 108.800 -0.159 0.000 2.433 85 G HA2 -0.149 3.811 3.960 0.000 0.000 0.216 85 G HA3 -0.149 3.811 3.960 0.000 0.000 0.216 85 G C 1.514 176.285 174.900 -0.215 0.000 1.186 85 G CA 0.814 45.801 45.100 -0.188 0.000 0.779 85 G HN 0.421 nan 8.290 nan 0.000 0.543 86 L N 0.204 121.253 121.223 -0.290 0.000 2.042 86 L HA 0.014 4.354 4.340 0.000 0.000 0.210 86 L C 2.514 179.288 176.870 -0.160 0.000 1.076 86 L CA 1.652 56.352 54.840 -0.233 0.000 0.749 86 L CB -0.654 41.292 42.059 -0.189 0.000 0.893 86 L HN 0.198 nan 8.230 nan 0.000 0.432 87 L N 0.033 121.156 121.223 -0.166 0.000 1.994 87 L HA -0.086 4.254 4.340 0.000 0.000 0.208 87 L C 2.537 179.335 176.870 -0.120 0.000 1.071 87 L CA 2.250 56.985 54.840 -0.175 0.000 0.745 87 L CB -1.346 40.590 42.059 -0.206 0.000 0.892 87 L HN 0.296 nan 8.230 nan 0.000 0.431 88 A N -0.573 122.186 122.820 -0.102 0.000 1.902 88 A HA -0.077 4.243 4.320 0.000 0.000 0.217 88 A C 2.358 179.899 177.584 -0.071 0.000 1.181 88 A CA 1.578 53.572 52.037 -0.071 0.000 0.623 88 A CB -1.641 17.320 19.000 -0.066 0.000 0.818 88 A HN 0.553 nan 8.150 nan 0.000 0.443 89 G N -0.041 108.704 108.800 -0.091 0.000 2.469 89 G HA2 -0.222 3.738 3.960 0.000 0.000 0.219 89 G HA3 -0.222 3.738 3.960 0.000 0.000 0.219 89 G C 1.551 176.412 174.900 -0.064 0.000 1.150 89 G CA 1.191 46.242 45.100 -0.082 0.000 0.763 89 G HN 0.455 nan 8.290 nan 0.000 0.561 90 L N -0.556 120.625 121.223 -0.071 0.000 2.027 90 L HA 0.005 4.345 4.340 0.000 0.000 0.206 90 L C 3.142 179.990 176.870 -0.037 0.000 1.074 90 L CA 1.033 55.840 54.840 -0.054 0.000 0.745 90 L CB -0.425 41.594 42.059 -0.067 0.000 0.898 90 L HN 0.111 nan 8.230 nan 0.000 0.433 91 R N 0.138 120.616 120.500 -0.037 0.000 2.105 91 R HA -0.165 4.175 4.340 0.000 0.000 0.239 91 R C 2.444 178.734 176.300 -0.017 0.000 1.135 91 R CA 1.315 57.405 56.100 -0.018 0.000 0.967 91 R CB -0.547 29.746 30.300 -0.012 0.000 0.861 91 R HN 0.388 nan 8.270 nan 0.000 0.442 92 A N 0.987 123.792 122.820 -0.025 0.000 1.865 92 A HA -0.222 4.098 4.320 0.000 0.000 0.217 92 A C 2.068 179.642 177.584 -0.018 0.000 1.191 92 A CA 1.231 53.254 52.037 -0.022 0.000 0.623 92 A CB -0.421 18.561 19.000 -0.030 0.000 0.826 92 A HN 0.217 nan 8.150 nan 0.000 0.444 93 Q N -0.597 119.191 119.800 -0.021 0.000 2.061 93 Q HA -0.200 4.141 4.340 0.000 0.000 0.204 93 Q C 2.015 178.009 176.000 -0.011 0.000 0.984 93 Q CA 1.594 57.387 55.803 -0.017 0.000 0.846 93 Q CB -0.431 28.295 28.738 -0.020 0.000 0.902 93 Q HN 0.636 nan 8.270 nan 0.000 0.421 94 E N 0.335 120.529 120.200 -0.009 0.000 2.118 94 E HA -0.143 4.208 4.350 0.000 0.000 0.195 94 E C 1.700 178.299 176.600 -0.002 0.000 0.992 94 E CA 1.163 57.561 56.400 -0.003 0.000 0.804 94 E CB -0.185 29.515 29.700 0.001 0.000 0.741 94 E HN 0.336 nan 8.360 nan 0.000 0.458 95 A N -0.351 122.467 122.820 -0.004 0.000 2.209 95 A HA 0.171 4.491 4.320 0.000 0.000 0.212 95 A C 1.630 179.212 177.584 -0.004 0.000 1.158 95 A CA 1.289 53.324 52.037 -0.003 0.000 0.742 95 A CB -0.226 18.771 19.000 -0.004 0.000 0.790 95 A HN 0.302 nan 8.150 nan 0.000 0.472 96 G N -1.906 106.891 108.800 -0.005 0.000 2.131 96 G HA2 -0.153 3.807 3.960 0.000 0.000 0.223 96 G HA3 -0.153 3.807 3.960 0.000 0.000 0.223 96 G C 0.004 174.901 174.900 -0.006 0.000 0.990 96 G CA 0.005 45.103 45.100 -0.004 0.000 0.671 96 G HN 0.773 nan 8.290 nan 0.000 0.521 97 V N 0.734 120.643 119.914 -0.008 0.000 2.406 97 V HA 0.395 4.516 4.120 0.000 0.000 0.272 97 V C 1.099 177.187 176.094 -0.010 0.000 1.043 97 V CA 0.160 62.455 62.300 -0.009 0.000 0.915 97 V CB 1.454 33.270 31.823 -0.011 0.000 0.988 97 V HN 0.443 nan 8.190 nan 0.000 0.466 98 E N 3.188 123.383 120.200 -0.007 0.000 2.372 98 E HA 0.126 4.476 4.350 0.000 0.000 0.201 98 E C 0.274 176.870 176.600 -0.005 0.000 0.938 98 E CA 0.189 56.585 56.400 -0.007 0.000 0.944 98 E CB 0.860 30.557 29.700 -0.004 0.000 0.937 98 E HN 0.915 nan 8.360 nan 0.000 0.495 99 E N 0.164 120.362 120.200 -0.003 0.000 2.408 99 E HA 0.764 5.114 4.350 0.000 0.000 0.275 99 E C -1.242 175.358 176.600 -0.000 0.000 0.935 99 E CA -1.206 55.195 56.400 0.001 0.000 0.775 99 E CB 2.436 32.139 29.700 0.005 0.000 1.277 99 E HN -0.008 nan 8.360 nan 0.000 0.455 100 A N 0.749 123.572 122.820 0.004 0.000 2.597 100 A HA 0.539 4.859 4.320 0.000 0.000 0.292 100 A C -1.444 176.149 177.584 0.014 0.000 1.057 100 A CA -0.705 51.334 52.037 0.004 0.000 0.674 100 A CB 1.443 20.441 19.000 -0.004 0.000 1.278 100 A HN 0.348 nan 8.150 nan 0.000 0.416 101 V N 0.842 120.764 119.914 0.014 0.000 2.732 101 V HA 0.553 4.673 4.120 0.000 0.000 0.310 101 V C -0.216 175.893 176.094 0.024 0.000 1.053 101 V CA -0.629 61.685 62.300 0.024 0.000 0.957 101 V CB 1.572 33.406 31.823 0.019 0.000 1.018 101 V HN 0.893 nan 8.190 nan 0.000 0.452 102 L N 3.497 124.746 121.223 0.043 0.000 2.295 102 L HA 0.415 4.755 4.340 0.000 0.000 0.288 102 L C -0.131 176.755 176.870 0.028 0.000 1.079 102 L CA 0.402 55.269 54.840 0.045 0.000 0.830 102 L CB 0.258 42.375 42.059 0.097 0.000 1.200 102 L HN 0.698 nan 8.230 nan 0.000 0.438 103 D N 5.381 125.781 120.400 -0.000 0.000 2.359 103 D HA 0.155 4.796 4.640 0.000 0.000 0.230 103 D C 0.652 176.929 176.300 -0.039 0.000 1.118 103 D CA -0.240 53.748 54.000 -0.019 0.000 0.844 103 D CB 0.897 41.680 40.800 -0.028 0.000 1.059 103 D HN 0.661 nan 8.370 nan 0.000 0.493 104 I N 1.355 121.894 120.570 -0.051 0.000 3.877 104 I HA 0.401 4.571 4.170 0.000 0.000 0.332 104 I C 1.104 177.174 176.117 -0.078 0.000 1.525 104 I CA -0.493 60.755 61.300 -0.087 0.000 1.146 104 I CB 0.157 38.071 38.000 -0.143 0.000 1.137 104 I HN 0.424 nan 8.210 nan 0.000 0.424 105 G N 2.886 111.648 108.800 -0.063 0.000 2.661 105 G HA2 -0.355 3.605 3.960 0.000 0.000 0.327 105 G HA3 -0.355 3.605 3.960 0.000 0.000 0.327 105 G C 0.542 175.408 174.900 -0.056 0.000 1.320 105 G CA 0.855 45.917 45.100 -0.063 0.000 0.997 105 G HN 0.441 nan 8.290 nan 0.000 0.543 106 L N 1.351 122.543 121.223 -0.051 0.000 2.610 106 L HA 0.133 4.473 4.340 0.000 0.000 0.232 106 L C 1.406 178.248 176.870 -0.046 0.000 1.149 106 L CA 0.074 54.890 54.840 -0.040 0.000 0.872 106 L CB -0.804 41.237 42.059 -0.030 0.000 0.992 106 L HN 0.350 nan 8.230 nan 0.000 0.447 107 N N -0.703 117.958 118.700 -0.065 0.000 2.317 107 N HA 0.103 4.843 4.740 0.000 0.000 0.245 107 N C -0.137 175.322 175.510 -0.085 0.000 1.294 107 N CA 0.053 53.054 53.050 -0.082 0.000 0.924 107 N CB 0.536 38.953 38.487 -0.117 0.000 1.186 107 N HN -0.053 nan 8.380 nan 0.000 0.495 108 S N 0.614 116.258 115.700 -0.092 0.000 2.489 108 S HA 0.315 4.785 4.470 0.000 0.000 0.291 108 S C -2.257 172.272 174.600 -0.117 0.000 1.151 108 S CA -1.046 57.110 58.200 -0.072 0.000 1.082 108 S CB 1.607 64.782 63.200 -0.041 0.000 1.019 108 S HN 0.406 nan 8.310 nan 0.000 0.492 109 P HA 0.109 nan 4.420 nan 0.000 0.261 109 P C -0.451 176.956 177.300 0.177 0.000 1.650 109 P CA 0.000 63.106 63.100 0.009 0.000 0.846 109 P CB -0.821 30.982 31.700 0.173 0.000 1.758 110 T N 2.443 117.030 114.554 0.055 0.000 2.888 110 T HA 0.134 4.484 4.350 0.000 0.000 0.301 110 T C -2.188 172.678 174.700 0.277 0.000 1.001 110 T CA -0.867 61.305 62.100 0.121 0.000 1.147 110 T CB -0.133 68.757 68.868 0.036 0.000 0.931 110 T HN 0.044 nan 8.240 nan 0.000 0.541 111 P HA 0.167 nan 4.420 nan 0.000 0.267 111 P C 0.994 178.412 177.300 0.197 0.000 1.200 111 P CA 0.556 63.792 63.100 0.227 0.000 0.772 111 P CB 0.261 32.013 31.700 0.087 0.000 0.855 112 G N 1.297 110.228 108.800 0.217 0.000 2.187 112 G HA2 -0.264 3.696 3.960 0.000 0.000 0.261 112 G HA3 -0.264 3.696 3.960 0.000 0.000 0.261 112 G C 0.426 175.405 174.900 0.131 0.000 1.000 112 G CA 0.211 45.396 45.100 0.141 0.000 0.718 112 G HN 0.561 nan 8.290 nan 0.000 0.519 113 S N -0.845 114.972 115.700 0.195 0.000 2.614 113 S HA 0.364 4.835 4.470 0.000 0.000 0.265 113 S C 1.656 176.264 174.600 0.013 0.000 1.303 113 S CA 0.062 58.277 58.200 0.026 0.000 1.000 113 S CB 1.158 64.287 63.200 -0.118 0.000 0.935 113 S HN 0.422 nan 8.310 nan 0.000 0.551 114 K N 0.826 121.206 120.400 -0.033 0.000 2.097 114 K HA -0.124 4.196 4.320 0.000 0.000 0.206 114 K C 2.037 178.613 176.600 -0.040 0.000 1.049 114 K CA 1.456 57.734 56.287 -0.016 0.000 0.933 114 K CB -0.627 31.859 32.500 -0.023 0.000 0.717 114 K HN 0.585 nan 8.250 nan 0.000 0.442 115 V N -1.026 118.801 119.914 -0.145 0.000 2.332 115 V HA -0.252 3.868 4.120 0.000 0.000 0.248 115 V C 1.980 178.030 176.094 -0.073 0.000 1.055 115 V CA 1.599 63.790 62.300 -0.182 0.000 1.038 115 V CB -1.113 30.510 31.823 -0.332 0.000 0.651 115 V HN 0.169 nan 8.190 nan 0.000 0.450 116 F N 1.087 121.036 119.950 -0.002 0.000 2.293 116 F HA 0.097 4.625 4.527 0.000 0.000 0.300 116 F C 2.729 178.538 175.800 0.015 0.000 1.086 116 F CA 0.794 58.798 58.000 0.006 0.000 1.375 116 F CB -0.340 38.670 39.000 0.017 0.000 1.045 116 F HN 0.250 nan 8.300 nan 0.000 0.516 117 A N 0.872 123.819 122.820 0.211 0.000 1.873 117 A HA -0.139 4.182 4.320 0.000 0.000 0.215 117 A C 2.115 179.750 177.584 0.086 0.000 1.186 117 A CA 1.257 53.409 52.037 0.191 0.000 0.616 117 A CB -0.963 18.139 19.000 0.170 0.000 0.823 117 A HN 0.349 nan 8.150 nan 0.000 0.442 118 I N -0.397 120.188 120.570 0.025 0.000 2.194 118 I HA -0.357 3.813 4.170 0.000 0.000 0.246 118 I C 2.851 178.919 176.117 -0.082 0.000 1.093 118 I CA 2.059 63.325 61.300 -0.057 0.000 1.355 118 I CB -0.429 37.538 38.000 -0.055 0.000 1.046 118 I HN 0.574 nan 8.210 nan 0.000 0.413 119 Q N 0.984 120.783 119.800 -0.001 0.000 2.084 119 Q HA -0.272 4.069 4.340 0.000 0.000 0.202 119 Q C 2.149 178.099 176.000 -0.083 0.000 0.978 119 Q CA 1.764 57.564 55.803 -0.006 0.000 0.844 119 Q CB -0.046 28.758 28.738 0.110 0.000 0.898 119 Q HN 0.476 nan 8.270 nan 0.000 0.426 120 E N -0.785 119.385 120.200 -0.051 0.000 2.038 120 E HA -0.193 4.157 4.350 0.000 0.000 0.195 120 E C 1.855 178.308 176.600 -0.245 0.000 1.000 120 E CA 1.158 57.513 56.400 -0.074 0.000 0.803 120 E CB -0.337 29.448 29.700 0.141 0.000 0.750 120 E HN 0.558 nan 8.360 nan 0.000 0.448 121 G N 0.813 109.272 108.800 -0.567 0.000 2.514 121 G HA2 -0.328 3.633 3.960 0.000 0.000 0.217 121 G HA3 -0.328 3.633 3.960 0.000 0.000 0.217 121 G C 1.669 176.319 174.900 -0.416 0.000 1.198 121 G CA 1.334 45.869 45.100 -0.942 0.000 0.780 121 G HN 0.432 nan 8.290 nan 0.000 0.565 122 A N 0.590 123.246 122.820 -0.274 0.000 1.948 122 A HA -0.031 4.289 4.320 0.000 0.000 0.220 122 A C 2.433 179.933 177.584 -0.139 0.000 1.177 122 A CA 1.532 53.468 52.037 -0.169 0.000 0.636 122 A CB -0.375 18.555 19.000 -0.117 0.000 0.815 122 A HN 0.430 nan 8.150 nan 0.000 0.449 123 I N -0.286 120.191 120.570 -0.155 0.000 2.252 123 I HA -0.209 3.961 4.170 0.000 0.000 0.245 123 I C 1.634 177.685 176.117 -0.111 0.000 1.102 123 I CA 1.416 62.633 61.300 -0.138 0.000 1.385 123 I CB -0.424 37.441 38.000 -0.224 0.000 1.064 123 I HN 0.235 nan 8.210 nan 0.000 0.414 124 D N 1.086 121.418 120.400 -0.114 0.000 2.264 124 D HA -0.087 4.553 4.640 0.000 0.000 0.208 124 D C 2.156 178.425 176.300 -0.051 0.000 0.966 124 D CA 1.189 55.154 54.000 -0.058 0.000 0.864 124 D CB 0.040 40.850 40.800 0.017 0.000 0.933 124 D HN 0.347 nan 8.370 nan 0.000 0.499 125 A N -0.120 122.651 122.820 -0.081 0.000 2.066 125 A HA 0.255 4.575 4.320 0.000 0.000 0.218 125 A C 1.888 179.443 177.584 -0.048 0.000 1.157 125 A CA 1.687 53.684 52.037 -0.067 0.000 0.670 125 A CB 0.035 18.981 19.000 -0.089 0.000 0.804 125 A HN 0.313 nan 8.150 nan 0.000 0.453 126 G N -2.808 105.963 108.800 -0.048 0.000 2.318 126 G HA2 -0.052 3.908 3.960 0.000 0.000 0.172 126 G HA3 -0.052 3.908 3.960 0.000 0.000 0.172 126 G C -0.205 174.676 174.900 -0.031 0.000 1.002 126 G CA -0.089 44.991 45.100 -0.034 0.000 0.697 126 G HN 0.284 nan 8.290 nan 0.000 0.483 127 L N 2.587 123.786 121.223 -0.040 0.000 2.331 127 L HA 0.441 4.781 4.340 0.000 0.000 0.278 127 L C -0.040 176.818 176.870 -0.021 0.000 1.106 127 L CA -0.401 54.420 54.840 -0.031 0.000 0.824 127 L CB 1.084 43.119 42.059 -0.040 0.000 1.142 127 L HN 0.121 nan 8.230 nan 0.000 0.443 128 D N 5.550 125.949 120.400 -0.002 0.000 2.365 128 D HA 0.311 4.951 4.640 0.000 0.000 0.237 128 D C -0.579 175.742 176.300 0.036 0.000 1.190 128 D CA 0.126 54.138 54.000 0.020 0.000 0.867 128 D CB 0.526 41.336 40.800 0.018 0.000 1.050 128 D HN 0.309 nan 8.370 nan 0.000 0.491 129 I N 3.964 124.578 120.570 0.073 0.000 2.533 129 I HA 0.217 4.387 4.170 0.000 0.000 0.290 129 I C -2.375 173.854 176.117 0.188 0.000 1.056 129 I CA -2.283 59.072 61.300 0.093 0.000 1.057 129 I CB 2.470 40.504 38.000 0.057 0.000 1.240 129 I HN 0.002 nan 8.210 nan 0.000 0.423 130 P HA 0.042 nan 4.420 nan 0.000 0.262 130 P C -1.046 176.312 177.300 0.097 0.000 1.199 130 P CA 0.667 63.796 63.100 0.049 0.000 0.763 130 P CB 0.113 31.824 31.700 0.019 0.000 0.790 131 H N 1.577 120.630 119.070 -0.028 0.000 2.947 131 H HA 0.515 5.071 4.556 0.000 0.000 0.290 131 H C -1.486 173.796 175.328 -0.076 0.000 1.430 131 H CA -0.875 55.143 56.048 -0.051 0.000 1.189 131 H CB 1.406 31.137 29.762 -0.052 0.000 1.875 131 H HN 0.191 nan 8.280 nan 0.000 0.568 132 N N 0.644 119.335 118.700 -0.016 0.000 2.594 132 N HA 0.059 4.799 4.740 0.000 0.000 0.280 132 N C -0.299 175.200 175.510 -0.018 0.000 1.156 132 N CA -0.251 52.746 53.050 -0.088 0.000 0.831 132 N CB 1.486 39.897 38.487 -0.128 0.000 1.379 132 N HN 0.541 nan 8.380 nan 0.000 0.536 133 D N 1.270 121.712 120.400 0.071 0.000 2.149 133 D HA -0.228 4.412 4.640 0.000 0.000 0.194 133 D C 0.306 176.587 176.300 -0.031 0.000 1.001 133 D CA 1.742 55.768 54.000 0.044 0.000 0.849 133 D CB 0.127 40.956 40.800 0.048 0.000 0.939 133 D HN 0.752 nan 8.370 nan 0.000 0.449 134 D N -0.303 120.067 120.400 -0.049 0.000 2.504 134 D HA 0.010 4.650 4.640 0.000 0.000 0.243 134 D C 0.917 177.166 176.300 -0.085 0.000 1.203 134 D CA -0.074 53.896 54.000 -0.051 0.000 0.847 134 D CB 0.470 41.248 40.800 -0.037 0.000 0.973 134 D HN 0.023 nan 8.370 nan 0.000 0.490 135 V N -0.292 119.525 119.914 -0.160 0.000 3.502 135 V HA 0.250 4.370 4.120 0.000 0.000 0.288 135 V C 0.244 176.178 176.094 -0.266 0.000 1.461 135 V CA -0.139 62.005 62.300 -0.261 0.000 1.029 135 V CB 0.060 31.595 31.823 -0.480 0.000 0.843 135 V HN 0.234 nan 8.190 nan 0.000 0.438 136 L N 0.862 121.989 121.223 -0.160 0.000 2.454 136 L HA 0.706 5.046 4.340 0.000 0.000 0.256 136 L C 0.734 177.629 176.870 0.041 0.000 1.136 136 L CA -0.036 54.787 54.840 -0.028 0.000 0.804 136 L CB 0.709 42.766 42.059 -0.003 0.000 1.181 136 L HN 0.171 nan 8.230 nan 0.000 0.469 137 A N 0.430 123.304 122.820 0.091 0.000 2.332 137 A HA 0.134 4.454 4.320 0.000 0.000 0.258 137 A C 0.347 177.992 177.584 0.103 0.000 1.087 137 A CA -0.438 51.641 52.037 0.069 0.000 0.802 137 A CB 0.122 19.148 19.000 0.042 0.000 1.042 137 A HN 0.854 nan 8.150 nan 0.000 0.489 138 D N 0.676 121.128 120.400 0.087 0.000 2.856 138 D HA -0.103 4.538 4.640 0.000 0.000 0.242 138 D C 0.888 177.345 176.300 0.262 0.000 1.226 138 D CA -0.079 54.000 54.000 0.132 0.000 0.855 138 D CB -0.545 40.304 40.800 0.082 0.000 1.065 138 D HN 0.823 nan 8.370 nan 0.000 0.462 139 W N 0.158 121.450 121.300 -0.014 0.000 0.900 139 W HA -0.465 4.195 4.660 0.000 0.000 0.229 139 W C 1.062 177.555 176.519 -0.044 0.000 1.073 139 W CA 1.524 58.859 57.345 -0.016 0.000 1.115 139 W CB -1.094 28.373 29.460 0.011 0.000 1.738 139 W HN 0.197 nan 8.180 nan 0.000 0.519 140 Q N 0.321 120.127 119.800 0.009 0.000 2.050 140 Q HA -0.211 4.130 4.340 0.000 0.000 0.202 140 Q C 2.034 177.938 176.000 -0.160 0.000 0.980 140 Q CA 2.279 57.993 55.803 -0.148 0.000 0.840 140 Q CB -0.817 27.905 28.738 -0.026 0.000 0.898 140 Q HN 0.603 nan 8.270 nan 0.000 0.424 141 R N 0.082 120.521 120.500 -0.101 0.000 2.152 141 R HA -0.088 4.252 4.340 0.000 0.000 0.232 141 R C 1.854 178.022 176.300 -0.220 0.000 1.117 141 R CA 1.517 57.516 56.100 -0.168 0.000 0.981 141 R CB 0.064 30.198 30.300 -0.276 0.000 0.870 141 R HN 0.189 nan 8.270 nan 0.000 0.451 142 T N 0.188 114.595 114.554 -0.245 0.000 2.821 142 T HA -0.042 4.308 4.350 0.000 0.000 0.267 142 T C 1.681 175.816 174.700 -0.941 0.000 1.046 142 T CA 1.070 62.955 62.100 -0.357 0.000 1.139 142 T CB -0.088 68.703 68.868 -0.127 0.000 0.871 142 T HN 0.340 nan 8.240 nan 0.000 0.454 143 R N 0.280 120.153 120.500 -1.046 0.000 2.148 143 R HA 0.122 4.462 4.340 0.000 0.000 0.227 143 R C 1.724 177.623 176.300 -0.668 0.000 1.103 143 R CA 0.902 56.229 56.100 -1.288 0.000 0.983 143 R CB 0.002 29.912 30.300 -0.650 0.000 0.874 143 R HN 0.497 nan 8.270 nan 0.000 0.451 144 G N -1.224 107.397 108.800 -0.298 0.000 2.143 144 G HA2 -0.210 3.750 3.960 0.000 0.000 0.175 144 G HA3 -0.210 3.750 3.960 0.000 0.000 0.175 144 G C 0.700 175.575 174.900 -0.040 0.000 1.004 144 G CA 0.088 45.153 45.100 -0.059 0.000 0.671 144 G HN 0.380 nan 8.290 nan 0.000 0.512 145 A N 0.865 123.695 122.820 0.017 0.000 1.902 145 A HA 0.006 4.326 4.320 0.000 0.000 0.217 145 A C 2.119 179.729 177.584 0.044 0.000 1.181 145 A CA 2.301 54.344 52.037 0.009 0.000 0.623 145 A CB -0.792 18.206 19.000 -0.004 0.000 0.818 145 A HN 1.297 nan 8.150 nan 0.000 0.443 146 H N -0.665 118.379 119.070 -0.043 0.000 2.457 146 H HA -0.071 4.485 4.556 0.000 0.000 0.297 146 H C 1.861 177.206 175.328 0.027 0.000 1.092 146 H CA 1.534 57.573 56.048 -0.016 0.000 1.309 146 H CB -0.817 28.925 29.762 -0.034 0.000 1.382 146 H HN 0.514 nan 8.280 nan 0.000 0.535 147 I N 0.567 120.817 120.570 -0.534 0.000 2.400 147 I HA -0.035 4.135 4.170 0.000 0.000 0.248 147 I C 2.612 178.659 176.117 -0.117 0.000 1.109 147 I CA 0.910 62.029 61.300 -0.302 0.000 1.425 147 I CB -0.329 37.465 38.000 -0.343 0.000 1.094 147 I HN 0.286 nan 8.210 nan 0.000 0.425 148 A N 0.584 123.325 122.820 -0.133 0.000 1.865 148 A HA -0.260 4.060 4.320 0.000 0.000 0.217 148 A C 2.126 179.667 177.584 -0.072 0.000 1.191 148 A CA 1.930 53.895 52.037 -0.120 0.000 0.623 148 A CB -0.776 18.165 19.000 -0.097 0.000 0.826 148 A HN 0.521 nan 8.150 nan 0.000 0.444 149 E N -1.718 118.469 120.200 -0.022 0.000 2.160 149 E HA -0.224 4.126 4.350 0.000 0.000 0.195 149 E C 1.842 178.478 176.600 0.060 0.000 0.991 149 E CA 1.391 57.799 56.400 0.013 0.000 0.810 149 E CB -0.291 29.431 29.700 0.038 0.000 0.742 149 E HN 0.762 nan 8.360 nan 0.000 0.466 150 Y N 1.846 122.100 120.300 -0.077 0.000 2.333 150 Y HA -0.182 4.368 4.550 0.000 0.000 0.290 150 Y C 1.804 177.660 175.900 -0.072 0.000 1.144 150 Y CA 1.288 59.350 58.100 -0.063 0.000 1.228 150 Y CB -0.029 38.391 38.460 -0.068 0.000 0.985 150 Y HN -0.037 nan 8.280 nan 0.000 0.542 151 D N -0.472 119.820 120.400 -0.181 0.000 2.347 151 D HA -0.110 4.530 4.640 0.000 0.000 0.213 151 D C 1.377 177.561 176.300 -0.193 0.000 0.985 151 D CA 0.443 54.278 54.000 -0.274 0.000 0.879 151 D CB 0.238 40.879 40.800 -0.265 0.000 0.919 151 D HN 0.369 nan 8.370 nan 0.000 0.526 152 E N 0.457 120.582 120.200 -0.124 0.000 2.150 152 E HA -0.068 4.282 4.350 0.000 0.000 0.193 152 E C 0.950 177.498 176.600 -0.085 0.000 0.985 152 E CA 0.748 57.095 56.400 -0.088 0.000 0.814 152 E CB 0.010 29.681 29.700 -0.048 0.000 0.752 152 E HN 0.362 nan 8.360 nan 0.000 0.466 153 Q N 0.374 120.116 119.800 -0.096 0.000 2.414 153 Q HA 0.071 4.411 4.340 0.000 0.000 0.286 153 Q C 0.638 176.550 176.000 -0.147 0.000 0.941 153 Q CA -0.453 55.299 55.803 -0.086 0.000 0.951 153 Q CB 0.127 28.842 28.738 -0.038 0.000 1.188 153 Q HN 0.174 nan 8.270 nan 0.000 0.418 154 L N 1.276 122.411 121.223 -0.146 0.000 1.902 154 L HA -0.259 4.081 4.340 0.000 0.000 0.244 154 L C 1.476 178.278 176.870 -0.114 0.000 1.047 154 L CA 2.657 57.407 54.840 -0.151 0.000 1.218 154 L CB -0.223 41.761 42.059 -0.125 0.000 1.076 154 L HN 0.646 nan 8.230 nan 0.000 0.558 155 E N -2.166 117.983 120.200 -0.085 0.000 4.280 155 E HA -0.233 4.117 4.350 0.000 0.000 0.363 155 E C -0.417 176.147 176.600 -0.059 0.000 0.588 155 E CA 1.131 57.494 56.400 -0.062 0.000 1.520 155 E CB -0.968 28.700 29.700 -0.053 0.000 1.861 155 E HN 0.713 nan 8.360 nan 0.000 0.402 156 E N 0.233 120.388 120.200 -0.075 0.000 2.343 156 E HA 0.309 4.659 4.350 0.000 0.000 0.286 156 E C -2.824 173.729 176.600 -0.079 0.000 0.915 156 E CA -1.749 54.614 56.400 -0.062 0.000 0.784 156 E CB 1.944 31.616 29.700 -0.048 0.000 1.251 156 E HN -0.060 nan 8.360 nan 0.000 0.407 157 P HA -0.103 nan 4.420 nan 0.000 0.260 157 P C 0.399 177.684 177.300 -0.025 0.000 1.172 157 P CA -0.001 63.065 63.100 -0.057 0.000 0.760 157 P CB 0.474 32.162 31.700 -0.020 0.000 0.773 158 L N 4.647 125.833 121.223 -0.061 0.000 2.191 158 L HA -0.057 4.283 4.340 0.000 0.000 0.212 158 L C 0.222 177.290 176.870 0.330 0.000 1.103 158 L CA 1.711 56.569 54.840 0.031 0.000 0.769 158 L CB -0.696 41.316 42.059 -0.079 0.000 0.908 158 L HN 0.254 nan 8.230 nan 0.000 0.438 159 Y N -0.183 120.104 120.300 -0.022 0.000 2.353 159 Y HA 0.335 4.885 4.550 0.000 0.000 0.340 159 Y C 0.620 176.526 175.900 0.011 0.000 0.972 159 Y CA -1.644 56.467 58.100 0.019 0.000 1.157 159 Y CB 0.848 39.339 38.460 0.052 0.000 1.157 159 Y HN -0.098 nan 8.280 nan 0.000 0.495 160 S N 3.475 119.238 115.700 0.107 0.000 2.519 160 S HA 0.362 4.832 4.470 0.000 0.000 0.320 160 S C 1.242 175.877 174.600 0.057 0.000 1.179 160 S CA 0.752 58.986 58.200 0.057 0.000 1.173 160 S CB -0.951 62.262 63.200 0.022 0.000 1.224 160 S HN 1.118 nan 8.310 nan 0.000 0.542 161 G N 5.326 114.167 108.800 0.068 0.000 5.452 161 G HA2 -0.412 3.549 3.960 0.000 0.000 0.310 161 G HA3 -0.412 3.549 3.960 0.000 0.000 0.310 161 G C 0.363 175.330 174.900 0.112 0.000 1.392 161 G CA 0.586 45.725 45.100 0.065 0.000 0.942 161 G HN 0.788 nan 8.290 nan 0.000 0.776 162 D N 0.056 120.522 120.400 0.109 0.000 3.488 162 D HA -0.078 4.562 4.640 0.000 0.000 0.167 162 D C 0.839 177.310 176.300 0.285 0.000 1.091 162 D CA 2.857 56.961 54.000 0.173 0.000 0.905 162 D CB -0.710 40.228 40.800 0.231 0.000 0.481 162 D HN 1.382 nan 8.370 nan 0.000 0.457 163 F N -0.294 119.718 119.950 0.103 0.000 2.556 163 F HA 0.476 5.003 4.527 0.000 0.000 0.327 163 F C -0.236 175.610 175.800 0.078 0.000 1.059 163 F CA -0.736 57.300 58.000 0.062 0.000 0.953 163 F CB 1.565 40.583 39.000 0.029 0.000 1.227 163 F HN 0.680 nan 8.300 nan 0.000 0.478 164 D N 1.213 121.422 120.400 -0.320 0.000 10.615 164 D HA -0.211 4.429 4.640 0.000 0.000 0.361 164 D C -0.151 175.971 176.300 -0.297 0.000 3.007 164 D CA 1.113 54.849 54.000 -0.439 0.000 2.426 164 D CB -0.863 39.449 40.800 -0.814 0.000 1.099 164 D HN 1.037 nan 8.370 nan 0.000 1.009 165 A N -0.043 122.616 122.820 -0.268 0.000 2.026 165 A HA 0.642 4.962 4.320 0.000 0.000 0.201 165 A C 1.965 179.388 177.584 -0.268 0.000 1.318 165 A CA 1.075 52.988 52.037 -0.206 0.000 0.857 165 A CB -0.236 18.680 19.000 -0.140 0.000 0.939 165 A HN 1.400 nan 8.150 nan 0.000 0.476 166 A N 0.100 122.753 122.820 -0.279 0.000 2.345 166 A HA 0.429 4.750 4.320 0.000 0.000 0.225 166 A C -0.184 177.205 177.584 -0.325 0.000 1.243 166 A CA 0.296 52.176 52.037 -0.262 0.000 0.875 166 A CB -0.317 18.571 19.000 -0.186 0.000 0.929 166 A HN 0.437 nan 8.150 nan 0.000 0.502 167 D N -1.588 118.522 120.400 -0.483 0.000 10.226 167 D HA -0.176 4.464 4.640 0.000 0.000 0.359 167 D C -0.589 175.513 176.300 -0.330 0.000 2.990 167 D CA 1.183 54.854 54.000 -0.549 0.000 2.347 167 D CB -0.396 40.094 40.800 -0.517 0.000 1.140 167 D HN 0.292 nan 8.370 nan 0.000 1.059 168 L N 0.565 121.692 121.223 -0.160 0.000 2.518 168 L HA 0.234 4.574 4.340 0.000 0.000 0.262 168 L C -1.960 175.010 176.870 0.166 0.000 0.982 168 L CA -1.482 53.370 54.840 0.019 0.000 0.873 168 L CB 2.338 44.434 42.059 0.062 0.000 1.198 168 L HN 0.102 nan 8.230 nan 0.000 0.427 169 P HA -0.012 nan 4.420 nan 0.000 0.241 169 P C 0.746 178.172 177.300 0.211 0.000 1.191 169 P CA 0.616 63.788 63.100 0.119 0.000 0.771 169 P CB 0.521 32.220 31.700 -0.001 0.000 0.929 170 E N -1.919 118.384 120.200 0.171 0.000 2.112 170 E HA -0.148 4.202 4.350 0.000 0.000 0.190 170 E C 1.831 178.584 176.600 0.254 0.000 0.979 170 E CA 0.831 57.328 56.400 0.162 0.000 0.814 170 E CB -0.922 28.834 29.700 0.092 0.000 0.762 170 E HN 0.463 nan 8.360 nan 0.000 0.460 171 H N -1.157 118.022 119.070 0.182 0.000 2.421 171 H HA -0.163 4.393 4.556 0.000 0.000 0.298 171 H C 1.789 177.323 175.328 0.344 0.000 1.087 171 H CA 0.932 57.102 56.048 0.203 0.000 1.330 171 H CB 0.003 29.871 29.762 0.176 0.000 1.388 171 H HN 0.212 nan 8.280 nan 0.000 0.526 172 F N 1.969 122.115 119.950 0.328 0.000 2.075 172 F HA -0.236 4.291 4.527 0.000 0.000 0.297 172 F C 2.014 177.909 175.800 0.159 0.000 1.113 172 F CA 1.914 60.081 58.000 0.278 0.000 1.218 172 F CB -0.528 38.534 39.000 0.103 0.000 0.984 172 F HN 0.198 nan 8.300 nan 0.000 0.472 173 D N 0.420 120.808 120.400 -0.020 0.000 2.104 173 D HA -0.213 4.427 4.640 0.000 0.000 0.194 173 D C 2.036 178.305 176.300 -0.051 0.000 0.994 173 D CA 1.897 55.815 54.000 -0.137 0.000 0.830 173 D CB -0.554 40.260 40.800 0.023 0.000 0.959 173 D HN 0.533 nan 8.370 nan 0.000 0.452 174 E N 0.394 120.643 120.200 0.081 0.000 2.097 174 E HA -0.196 4.154 4.350 0.000 0.000 0.196 174 E C 2.166 178.833 176.600 0.112 0.000 1.000 174 E CA 0.575 57.044 56.400 0.115 0.000 0.804 174 E CB -0.101 29.709 29.700 0.183 0.000 0.740 174 E HN 0.115 nan 8.360 nan 0.000 0.454 175 L N 1.229 122.540 121.223 0.146 0.000 2.023 175 L HA -0.127 4.213 4.340 0.000 0.000 0.205 175 L C 2.534 179.383 176.870 -0.035 0.000 1.073 175 L CA 1.759 56.671 54.840 0.120 0.000 0.745 175 L CB -0.453 41.737 42.059 0.220 0.000 0.900 175 L HN -0.057 nan 8.230 nan 0.000 0.435 176 R N -0.364 120.016 120.500 -0.200 0.000 2.096 176 R HA -0.287 4.054 4.340 0.000 0.000 0.240 176 R C 2.205 178.464 176.300 -0.068 0.000 1.139 176 R CA 2.023 58.011 56.100 -0.187 0.000 0.952 176 R CB -0.464 29.622 30.300 -0.358 0.000 0.854 176 R HN 0.479 nan 8.270 nan 0.000 0.436 177 E N 0.073 120.243 120.200 -0.050 0.000 2.070 177 E HA -0.183 4.167 4.350 0.000 0.000 0.197 177 E C 1.702 178.312 176.600 0.017 0.000 1.004 177 E CA 2.671 59.071 56.400 0.000 0.000 0.805 177 E CB -0.511 29.199 29.700 0.017 0.000 0.744 177 E HN 0.433 nan 8.360 nan 0.000 0.451 178 T N 0.993 115.566 114.554 0.033 0.000 2.652 178 T HA -0.141 4.209 4.350 0.000 0.000 0.267 178 T C 1.831 176.550 174.700 0.031 0.000 1.039 178 T CA 1.639 63.773 62.100 0.057 0.000 1.153 178 T CB -0.380 68.553 68.868 0.108 0.000 0.863 178 T HN 0.163 nan 8.240 nan 0.000 0.428 179 L N 0.542 121.753 121.223 -0.020 0.000 2.265 179 L HA 0.025 4.365 4.340 0.000 0.000 0.215 179 L C 1.485 178.333 176.870 -0.037 0.000 1.117 179 L CA 0.754 55.548 54.840 -0.077 0.000 0.782 179 L CB -0.615 41.360 42.059 -0.140 0.000 0.914 179 L HN 0.264 nan 8.230 nan 0.000 0.441 180 L N 1.343 122.560 121.223 -0.010 0.000 2.862 180 L HA 0.126 4.467 4.340 0.000 0.000 0.240 180 L C -0.593 176.282 176.870 0.009 0.000 1.283 180 L CA -0.045 54.795 54.840 0.000 0.000 1.117 180 L CB -0.819 41.246 42.059 0.010 0.000 1.444 180 L HN 0.345 nan 8.230 nan 0.000 0.456 181 D N -1.936 118.472 120.400 0.013 0.000 2.234 181 D HA 0.187 4.827 4.640 0.000 0.000 0.164 181 D C 0.175 176.495 176.300 0.034 0.000 1.026 181 D CA 0.182 54.196 54.000 0.022 0.000 0.924 181 D CB 0.157 40.971 40.800 0.023 0.000 3.628 181 D HN 0.154 nan 8.370 nan 0.000 0.486 182 G N 3.494 112.314 108.800 0.033 0.000 2.565 182 G HA2 -0.153 3.807 3.960 0.000 0.000 0.295 182 G HA3 -0.153 3.807 3.960 0.000 0.000 0.295 182 G C -0.078 174.861 174.900 0.064 0.000 1.165 182 G CA 1.883 47.009 45.100 0.043 0.000 0.977 182 G HN 2.011 nan 8.290 nan 0.000 0.546 183 D N -0.287 120.163 120.400 0.083 0.000 10.575 183 D HA -0.167 4.473 4.640 0.000 0.000 0.337 183 D C 0.248 176.626 176.300 0.129 0.000 2.878 183 D CA 0.990 55.066 54.000 0.126 0.000 2.474 183 D CB -0.509 40.425 40.800 0.223 0.000 1.058 183 D HN 1.029 nan 8.370 nan 0.000 0.869 184 I N 1.310 121.949 120.570 0.115 0.000 2.938 184 I HA -0.028 4.142 4.170 0.000 0.000 0.285 184 I C 1.712 177.920 176.117 0.152 0.000 1.182 184 I CA 0.484 61.837 61.300 0.087 0.000 1.388 184 I CB -0.515 37.498 38.000 0.022 0.000 1.390 184 I HN 0.793 nan 8.210 nan 0.000 0.600 185 E N 1.721 121.984 120.200 0.103 0.000 2.586 185 E HA -0.215 4.135 4.350 0.000 0.000 0.259 185 E C -0.882 175.788 176.600 0.117 0.000 1.107 185 E CA 0.300 56.769 56.400 0.114 0.000 0.754 185 E CB -0.831 28.959 29.700 0.151 0.000 1.335 185 E HN 0.415 nan 8.360 nan 0.000 0.411 186 L N 0.000 121.274 121.223 0.085 0.000 2.949 186 L HA 0.000 4.340 4.340 0.000 0.000 0.249 186 L CA 0.000 54.866 54.840 0.043 0.000 0.813 186 L CB 0.000 42.078 42.059 0.032 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502