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 1kc8_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 0.000 177.358 177.584 -0.377 0.000 1.274 1 A CA 0.000 51.760 52.037 -0.462 0.000 0.836 1 A CB 0.000 18.593 19.000 -0.678 0.000 0.831 2 T N 0.213 114.457 114.554 -0.516 0.000 2.851 2 T HA 0.430 4.780 4.350 0.000 0.000 0.262 2 T C 0.981 175.647 174.700 -0.056 0.000 1.043 2 T CA 1.645 63.624 62.100 -0.202 0.000 1.140 2 T CB -0.021 68.793 68.868 -0.090 0.000 0.872 2 T HN 1.383 nan 8.240 nan 0.000 0.446 3 G N 0.088 108.897 108.800 0.016 0.000 2.606 3 G HA2 0.460 4.420 3.960 0.000 0.000 0.300 3 G HA3 0.460 4.420 3.960 0.000 0.000 0.300 3 G C -2.449 172.500 174.900 0.081 0.000 1.360 3 G CA -0.859 44.269 45.100 0.047 0.000 0.783 3 G HN -0.204 nan 8.290 nan 0.000 0.484 4 P HA 0.011 nan 4.420 nan 0.000 0.220 4 P C 1.582 178.920 177.300 0.063 0.000 1.148 4 P CA 0.715 63.846 63.100 0.051 0.000 0.803 4 P CB 0.296 32.014 31.700 0.031 0.000 0.782 5 R N -2.128 118.415 120.500 0.072 0.000 2.276 5 R HA 0.039 4.379 4.340 0.000 0.000 0.196 5 R C 0.520 176.861 176.300 0.068 0.000 0.961 5 R CA -0.263 55.869 56.100 0.054 0.000 1.024 5 R CB -0.335 29.989 30.300 0.039 0.000 0.940 5 R HN 0.127 nan 8.270 nan 0.000 0.480 6 Y N 1.551 121.849 120.300 -0.004 0.000 2.683 6 Y HA -0.067 4.483 4.550 0.000 0.000 0.340 6 Y C -0.214 175.682 175.900 -0.006 0.000 1.245 6 Y CA 0.387 58.484 58.100 -0.004 0.000 1.485 6 Y CB 0.538 38.996 38.460 -0.003 0.000 1.328 6 Y HN -0.234 nan 8.280 nan 0.000 0.603 7 K N 4.729 124.753 120.400 -0.626 0.000 2.389 7 K HA 0.438 4.758 4.320 0.000 0.000 0.261 7 K C -2.018 174.403 176.600 -0.299 0.000 1.014 7 K CA -0.491 55.588 56.287 -0.346 0.000 0.920 7 K CB 0.549 32.877 32.500 -0.287 0.000 1.149 7 K HN 0.429 nan 8.250 nan 0.000 0.444 8 V N 7.356 127.266 119.914 -0.006 0.000 2.406 8 V HA 0.326 4.446 4.120 0.000 0.000 0.272 8 V C -1.850 174.251 176.094 0.012 0.000 1.043 8 V CA -1.737 60.618 62.300 0.092 0.000 0.915 8 V CB 0.765 32.676 31.823 0.147 0.000 0.988 8 V HN 0.809 nan 8.190 nan 0.000 0.466 9 P HA 0.100 nan 4.420 nan 0.000 0.270 9 P C 0.150 177.437 177.300 -0.022 0.000 1.227 9 P CA -0.103 62.987 63.100 -0.017 0.000 0.788 9 P CB 0.375 32.083 31.700 0.013 0.000 0.926 10 M N 1.282 120.838 119.600 -0.072 0.000 2.252 10 M HA 0.022 4.502 4.480 0.000 0.000 0.333 10 M C 2.008 178.312 176.300 0.007 0.000 1.111 10 M CA 0.410 55.657 55.300 -0.088 0.000 1.140 10 M CB 0.215 32.649 32.600 -0.278 0.000 1.538 10 M HN 0.397 nan 8.290 nan 0.000 0.448 11 R N 1.593 122.109 120.500 0.027 0.000 2.112 11 R HA -0.177 4.163 4.340 0.000 0.000 0.242 11 R C 1.717 178.076 176.300 0.098 0.000 1.137 11 R CA 2.024 58.159 56.100 0.058 0.000 0.944 11 R CB -0.054 30.278 30.300 0.052 0.000 0.857 11 R HN 0.596 nan 8.270 nan 0.000 0.435 12 R N -0.264 120.337 120.500 0.168 0.000 2.357 12 R HA -0.110 4.230 4.340 0.000 0.000 0.202 12 R C 2.020 178.454 176.300 0.225 0.000 1.047 12 R CA 0.738 56.960 56.100 0.202 0.000 1.034 12 R CB -0.068 30.377 30.300 0.242 0.000 0.875 12 R HN 0.095 nan 8.270 nan 0.000 0.473 13 R N 0.904 121.534 120.500 0.217 0.000 2.128 13 R HA 0.077 4.417 4.340 0.000 0.000 0.211 13 R C 1.836 178.197 176.300 0.101 0.000 1.067 13 R CA 0.913 57.119 56.100 0.176 0.000 1.010 13 R CB 0.050 30.435 30.300 0.142 0.000 0.922 13 R HN -0.003 nan 8.270 nan 0.000 0.457 14 R N 0.709 121.258 120.500 0.081 0.000 2.070 14 R HA -0.086 4.255 4.340 0.000 0.000 0.233 14 R C 1.740 178.073 176.300 0.056 0.000 1.137 14 R CA 1.984 58.121 56.100 0.062 0.000 0.945 14 R CB -0.352 29.981 30.300 0.055 0.000 0.845 14 R HN 0.375 nan 8.270 nan 0.000 0.430 15 E N 0.525 120.759 120.200 0.057 0.000 2.510 15 E HA -0.028 4.323 4.350 0.000 0.000 0.202 15 E C 0.434 177.059 176.600 0.041 0.000 1.072 15 E CA 0.432 56.859 56.400 0.045 0.000 0.883 15 E CB 0.003 29.729 29.700 0.043 0.000 0.818 15 E HN 0.402 nan 8.360 nan 0.000 0.548 16 A N 1.283 124.133 122.820 0.051 0.000 2.745 16 A HA -0.310 4.010 4.320 0.000 0.000 0.296 16 A C 1.163 178.763 177.584 0.026 0.000 1.500 16 A CA 1.398 53.460 52.037 0.042 0.000 0.766 16 A CB -1.702 17.317 19.000 0.032 0.000 1.030 16 A HN 0.426 nan 8.150 nan 0.000 0.489 17 R N -1.346 119.169 120.500 0.025 0.000 2.225 17 R HA 0.128 4.468 4.340 0.000 0.000 0.194 17 R C 0.092 176.366 176.300 -0.043 0.000 0.949 17 R CA 1.010 57.108 56.100 -0.004 0.000 1.088 17 R CB 0.351 30.653 30.300 0.002 0.000 1.106 17 R HN 0.462 nan 8.270 nan 0.000 0.566 18 T N 1.218 115.736 114.554 -0.061 0.000 2.797 18 T HA 0.115 4.465 4.350 0.000 0.000 0.279 18 T C -1.061 173.539 174.700 -0.168 0.000 0.991 18 T CA -0.606 61.364 62.100 -0.217 0.000 0.979 18 T CB 2.105 70.660 68.868 -0.520 0.000 0.943 18 T HN -0.033 nan 8.240 nan 0.000 0.444 19 D N 2.274 122.576 120.400 -0.163 0.000 2.456 19 D HA 0.124 4.764 4.640 0.000 0.000 0.219 19 D C 0.236 176.491 176.300 -0.075 0.000 1.126 19 D CA -0.419 53.562 54.000 -0.033 0.000 0.890 19 D CB 0.382 41.180 40.800 -0.003 0.000 1.025 19 D HN 0.498 nan 8.370 nan 0.000 0.511 20 Y N 1.961 122.277 120.300 0.027 0.000 2.274 20 Y HA -0.169 4.381 4.550 0.000 0.000 0.290 20 Y C 2.385 178.256 175.900 -0.048 0.000 1.145 20 Y CA 1.088 59.173 58.100 -0.024 0.000 1.203 20 Y CB -0.044 38.374 38.460 -0.069 0.000 0.984 20 Y HN 0.619 nan 8.280 nan 0.000 0.533 21 H N -0.640 118.508 119.070 0.130 0.000 2.395 21 H HA -0.160 4.396 4.556 0.000 0.000 0.299 21 H C 2.102 177.453 175.328 0.039 0.000 1.070 21 H CA 1.686 57.780 56.048 0.076 0.000 1.356 21 H CB -0.019 29.777 29.762 0.056 0.000 1.401 21 H HN 0.452 nan 8.280 nan 0.000 0.524 22 Q N 1.029 120.908 119.800 0.131 0.000 2.123 22 Q HA -0.127 4.213 4.340 0.000 0.000 0.199 22 Q C 2.439 178.449 176.000 0.017 0.000 0.966 22 Q CA 0.835 56.673 55.803 0.058 0.000 0.845 22 Q CB 0.188 28.941 28.738 0.025 0.000 0.907 22 Q HN 0.234 nan 8.270 nan 0.000 0.439 23 R N 0.049 120.536 120.500 -0.022 0.000 2.091 23 R HA -0.192 4.148 4.340 0.000 0.000 0.238 23 R C 2.282 178.578 176.300 -0.007 0.000 1.136 23 R CA 1.448 57.516 56.100 -0.054 0.000 0.959 23 R CB -0.379 29.829 30.300 -0.153 0.000 0.856 23 R HN 0.325 nan 8.270 nan 0.000 0.437 24 L N 0.926 122.161 121.223 0.019 0.000 2.017 24 L HA -0.105 4.236 4.340 0.000 0.000 0.208 24 L C 2.132 179.016 176.870 0.023 0.000 1.073 24 L CA 1.832 56.685 54.840 0.023 0.000 0.745 24 L CB -0.492 41.576 42.059 0.014 0.000 0.894 24 L HN 0.078 nan 8.230 nan 0.000 0.432 25 R N -1.284 119.237 120.500 0.034 0.000 2.096 25 R HA -0.146 4.194 4.340 0.000 0.000 0.235 25 R C 2.089 178.401 176.300 0.020 0.000 1.127 25 R CA 1.283 57.402 56.100 0.032 0.000 0.968 25 R CB -0.470 29.856 30.300 0.043 0.000 0.861 25 R HN 0.259 nan 8.270 nan 0.000 0.440 26 L N 0.421 121.652 121.223 0.014 0.000 2.017 26 L HA -0.113 4.227 4.340 0.000 0.000 0.208 26 L C 1.886 178.759 176.870 0.005 0.000 1.073 26 L CA 1.666 56.510 54.840 0.006 0.000 0.745 26 L CB -0.727 41.328 42.059 -0.006 0.000 0.894 26 L HN 0.230 nan 8.230 nan 0.000 0.432 27 L N -0.832 120.393 121.223 0.003 0.000 2.549 27 L HA -0.173 4.167 4.340 0.000 0.000 0.230 27 L C 2.353 179.227 176.870 0.007 0.000 1.162 27 L CA 0.452 55.294 54.840 0.004 0.000 0.834 27 L CB -0.522 41.541 42.059 0.006 0.000 0.947 27 L HN 0.268 nan 8.230 nan 0.000 0.452 28 K N 0.195 120.601 120.400 0.010 0.000 2.097 28 K HA -0.129 4.191 4.320 0.000 0.000 0.206 28 K C 2.347 178.952 176.600 0.008 0.000 1.049 28 K CA 1.636 57.929 56.287 0.010 0.000 0.933 28 K CB -0.289 32.218 32.500 0.013 0.000 0.717 28 K HN 0.431 nan 8.250 nan 0.000 0.442 29 S N -0.005 115.700 115.700 0.008 0.000 2.419 29 S HA -0.099 4.371 4.470 0.000 0.000 0.235 29 S C 1.647 176.250 174.600 0.004 0.000 1.019 29 S CA 1.323 59.527 58.200 0.006 0.000 0.982 29 S CB -0.562 62.643 63.200 0.007 0.000 0.789 29 S HN 0.466 nan 8.310 nan 0.000 0.490 30 G N 0.836 109.639 108.800 0.004 0.000 2.155 30 G HA2 -0.273 3.687 3.960 0.000 0.000 0.257 30 G HA3 -0.273 3.687 3.960 0.000 0.000 0.257 30 G C -0.031 174.870 174.900 0.002 0.000 0.983 30 G CA 0.633 45.735 45.100 0.003 0.000 0.676 30 G HN 0.663 nan 8.290 nan 0.000 0.528 31 K N 0.107 120.509 120.400 0.002 0.000 2.211 31 K HA 0.569 4.889 4.320 0.000 0.000 0.237 31 K C -2.529 174.071 176.600 -0.000 0.000 1.002 31 K CA -2.157 54.131 56.287 0.001 0.000 0.885 31 K CB 1.327 33.829 32.500 0.004 0.000 1.136 31 K HN -0.039 nan 8.250 nan 0.000 0.448 32 P HA 0.150 nan 4.420 nan 0.000 0.274 32 P C -0.962 176.334 177.300 -0.006 0.000 1.231 32 P CA -0.218 62.878 63.100 -0.005 0.000 0.790 32 P CB 0.623 32.318 31.700 -0.007 0.000 0.951 33 R N 1.302 121.796 120.500 -0.010 0.000 2.428 33 R HA 0.448 4.788 4.340 0.000 0.000 0.294 33 R C -0.628 175.663 176.300 -0.015 0.000 1.000 33 R CA -0.965 55.129 56.100 -0.011 0.000 0.960 33 R CB 0.709 30.999 30.300 -0.017 0.000 1.076 33 R HN 0.336 nan 8.270 nan 0.000 0.475 34 L N 4.366 125.581 121.223 -0.013 0.000 2.314 34 L HA 0.229 4.570 4.340 0.000 0.000 0.275 34 L C -0.911 175.944 176.870 -0.025 0.000 1.068 34 L CA -0.335 54.493 54.840 -0.020 0.000 0.894 34 L CB 1.164 43.214 42.059 -0.015 0.000 1.275 34 L HN 0.299 nan 8.230 nan 0.000 0.432 35 V N 5.186 125.081 119.914 -0.031 0.000 2.415 35 V HA 0.413 4.533 4.120 0.000 0.000 0.267 35 V C 0.870 176.937 176.094 -0.045 0.000 1.042 35 V CA 0.045 62.322 62.300 -0.038 0.000 1.000 35 V CB 0.312 32.113 31.823 -0.036 0.000 1.015 35 V HN 0.870 nan 8.190 nan 0.000 0.478 36 A N 7.644 130.433 122.820 -0.052 0.000 2.253 36 A HA 0.802 5.123 4.320 0.000 0.000 0.316 36 A C -0.016 177.527 177.584 -0.068 0.000 1.327 36 A CA -0.669 51.331 52.037 -0.063 0.000 0.917 36 A CB 0.347 19.306 19.000 -0.068 0.000 1.162 36 A HN 0.650 nan 8.150 nan 0.000 0.535 37 R N 1.639 122.099 120.500 -0.067 0.000 2.854 37 R HA 0.656 4.996 4.340 0.000 0.000 0.271 37 R C -0.738 175.523 176.300 -0.065 0.000 0.994 37 R CA -0.502 55.561 56.100 -0.061 0.000 0.945 37 R CB 2.007 32.279 30.300 -0.047 0.000 1.194 37 R HN 0.816 nan 8.270 nan 0.000 0.476 38 K N -0.191 120.179 120.400 -0.050 0.000 2.395 38 K HA 0.624 4.944 4.320 0.000 0.000 0.245 38 K C -0.590 176.000 176.600 -0.016 0.000 1.017 38 K CA -0.721 55.542 56.287 -0.040 0.000 0.852 38 K CB 2.380 34.857 32.500 -0.038 0.000 1.311 38 K HN 0.471 nan 8.250 nan 0.000 0.452 39 S N -0.597 115.103 115.700 0.000 0.000 2.651 39 S HA 0.245 4.715 4.470 0.000 0.000 0.279 39 S C 0.060 174.664 174.600 0.007 0.000 1.148 39 S CA -0.700 57.514 58.200 0.024 0.000 0.837 39 S CB 1.143 64.389 63.200 0.077 0.000 1.138 39 S HN 0.648 nan 8.310 nan 0.000 0.478 40 N N 1.395 120.098 118.700 0.004 0.000 2.149 40 N HA -0.029 4.711 4.740 0.000 0.000 0.188 40 N C 1.000 176.482 175.510 -0.045 0.000 1.019 40 N CA 1.346 54.388 53.050 -0.013 0.000 0.857 40 N CB -0.121 38.361 38.487 -0.007 0.000 0.997 40 N HN 0.537 nan 8.380 nan 0.000 0.426 41 K N -1.202 119.148 120.400 -0.083 0.000 2.370 41 K HA 0.126 4.446 4.320 0.000 0.000 0.194 41 K C 0.194 176.560 176.600 -0.389 0.000 1.070 41 K CA 0.246 56.388 56.287 -0.241 0.000 0.998 41 K CB 0.645 32.946 32.500 -0.331 0.000 0.911 41 K HN 0.208 nan 8.250 nan 0.000 0.533 42 H N -0.902 118.173 119.070 0.008 0.000 2.869 42 H HA 0.456 5.012 4.556 0.000 0.000 0.342 42 H C -1.055 174.192 175.328 -0.136 0.000 1.250 42 H CA -0.817 55.197 56.048 -0.056 0.000 1.217 42 H CB 2.013 31.749 29.762 -0.043 0.000 1.917 42 H HN -0.323 nan 8.280 nan 0.000 0.586 43 V N 1.340 121.202 119.914 -0.086 0.000 2.655 43 V HA 0.257 4.377 4.120 0.000 0.000 0.301 43 V C -0.382 175.552 176.094 -0.267 0.000 1.082 43 V CA -0.634 61.582 62.300 -0.140 0.000 0.899 43 V CB 2.572 34.349 31.823 -0.077 0.000 1.014 43 V HN 0.624 nan 8.190 nan 0.000 0.429 44 R N 3.969 124.333 120.500 -0.226 0.000 2.604 44 R HA 0.891 5.231 4.340 0.000 0.000 0.287 44 R C -0.676 175.561 176.300 -0.106 0.000 0.970 44 R CA -0.168 55.815 56.100 -0.195 0.000 0.946 44 R CB 1.920 32.137 30.300 -0.139 0.000 1.127 44 R HN 0.813 nan 8.270 nan 0.000 0.473 45 A N 3.974 126.745 122.820 -0.081 0.000 2.411 45 A HA 0.377 4.697 4.320 0.000 0.000 0.285 45 A C -1.338 176.219 177.584 -0.046 0.000 1.129 45 A CA -0.696 51.302 52.037 -0.065 0.000 0.736 45 A CB 1.405 20.357 19.000 -0.079 0.000 1.186 45 A HN 0.762 nan 8.150 nan 0.000 0.445 46 Q N 1.239 121.016 119.800 -0.038 0.000 2.348 46 Q HA 0.623 4.964 4.340 0.000 0.000 0.271 46 Q C -1.153 174.830 176.000 -0.028 0.000 1.067 46 Q CA -0.675 55.111 55.803 -0.027 0.000 0.839 46 Q CB 2.791 31.517 28.738 -0.019 0.000 1.354 46 Q HN 0.681 nan 8.270 nan 0.000 0.447 47 L N 2.677 123.886 121.223 -0.024 0.000 2.313 47 L HA 0.438 4.778 4.340 0.000 0.000 0.273 47 L C -1.009 175.852 176.870 -0.016 0.000 1.028 47 L CA -0.664 54.163 54.840 -0.021 0.000 0.871 47 L CB 1.125 43.171 42.059 -0.022 0.000 1.242 47 L HN 0.374 nan 8.230 nan 0.000 0.434 48 V N 1.879 121.783 119.914 -0.016 0.000 2.539 48 V HA 0.473 4.593 4.120 0.000 0.000 0.292 48 V C 0.366 176.454 176.094 -0.011 0.000 1.045 48 V CA -0.337 61.955 62.300 -0.014 0.000 0.945 48 V CB 1.863 33.675 31.823 -0.017 0.000 0.993 48 V HN 0.636 nan 8.190 nan 0.000 0.464 49 T N 3.334 117.883 114.554 -0.008 0.000 2.930 49 T HA 0.627 4.977 4.350 0.000 0.000 0.290 49 T C -0.868 173.829 174.700 -0.004 0.000 1.052 49 T CA -0.505 61.592 62.100 -0.006 0.000 1.017 49 T CB 1.347 70.213 68.868 -0.004 0.000 1.137 49 T HN 0.375 nan 8.240 nan 0.000 0.511 50 L N 2.555 123.777 121.223 -0.002 0.000 2.397 50 L HA 0.685 5.025 4.340 0.000 0.000 0.271 50 L C 0.653 177.524 176.870 0.003 0.000 1.148 50 L CA 0.597 55.438 54.840 0.001 0.000 0.825 50 L CB 0.777 42.838 42.059 0.003 0.000 1.117 50 L HN 0.807 nan 8.230 nan 0.000 0.456 51 G N 3.330 112.133 108.800 0.005 0.000 2.619 51 G HA2 0.549 4.509 3.960 0.000 0.000 0.296 51 G HA3 0.549 4.509 3.960 0.000 0.000 0.296 51 G C -2.287 172.618 174.900 0.007 0.000 1.334 51 G CA -0.827 44.276 45.100 0.005 0.000 0.934 51 G HN 0.493 nan 8.290 nan 0.000 0.476 52 P HA -0.064 nan 4.420 nan 0.000 0.216 52 P C 0.956 178.261 177.300 0.008 0.000 1.150 52 P CA 1.027 64.131 63.100 0.006 0.000 0.837 52 P CB 0.349 32.052 31.700 0.004 0.000 0.786 53 N N -1.373 117.332 118.700 0.008 0.000 2.200 53 N HA 0.285 5.026 4.740 0.000 0.000 0.224 53 N C 0.781 176.299 175.510 0.013 0.000 1.179 53 N CA 0.609 53.665 53.050 0.010 0.000 0.877 53 N CB 1.573 40.065 38.487 0.008 0.000 1.072 53 N HN 0.153 nan 8.380 nan 0.000 0.519 54 G N 0.185 108.994 108.800 0.014 0.000 2.369 54 G HA2 -0.085 3.876 3.960 0.000 0.000 0.295 54 G HA3 -0.085 3.876 3.960 0.000 0.000 0.295 54 G C -1.920 172.985 174.900 0.010 0.000 1.298 54 G CA -0.855 44.254 45.100 0.015 0.000 0.940 54 G HN -0.067 nan 8.290 nan 0.000 0.536 55 D N 0.450 120.853 120.400 0.006 0.000 2.368 55 D HA 0.412 5.052 4.640 0.000 0.000 0.240 55 D C -0.530 175.770 176.300 -0.000 0.000 1.169 55 D CA 0.469 54.470 54.000 0.000 0.000 0.906 55 D CB 0.926 41.722 40.800 -0.006 0.000 1.187 55 D HN 0.287 nan 8.370 nan 0.000 0.435 56 D N 0.402 120.801 120.400 -0.002 0.000 2.502 56 D HA 0.207 4.848 4.640 0.000 0.000 0.249 56 D C -0.576 175.721 176.300 -0.005 0.000 1.092 56 D CA -0.309 53.690 54.000 -0.002 0.000 0.839 56 D CB 1.666 42.465 40.800 -0.002 0.000 1.264 56 D HN 0.016 nan 8.370 nan 0.000 0.511 57 T N 2.742 117.293 114.554 -0.005 0.000 2.733 57 T HA 0.174 4.524 4.350 0.000 0.000 0.294 57 T C 1.352 176.048 174.700 -0.006 0.000 0.956 57 T CA -0.352 61.744 62.100 -0.006 0.000 0.987 57 T CB 0.860 69.725 68.868 -0.005 0.000 0.920 57 T HN 0.092 nan 8.240 nan 0.000 0.470 58 L N 2.604 123.823 121.223 -0.007 0.000 2.477 58 L HA 0.528 4.868 4.340 0.000 0.000 0.220 58 L C 1.066 177.932 176.870 -0.008 0.000 1.106 58 L CA 0.376 55.212 54.840 -0.007 0.000 0.851 58 L CB -0.249 41.806 42.059 -0.007 0.000 0.994 58 L HN 0.760 nan 8.230 nan 0.000 0.462 59 A N -1.355 121.459 122.820 -0.010 0.000 2.582 59 A HA 0.718 5.038 4.320 0.000 0.000 0.297 59 A C -0.588 176.987 177.584 -0.014 0.000 1.059 59 A CA -0.003 52.026 52.037 -0.012 0.000 0.705 59 A CB 1.094 20.084 19.000 -0.017 0.000 1.279 59 A HN -0.005 nan 8.150 nan 0.000 0.404 60 S N 0.179 115.872 115.700 -0.011 0.000 2.607 60 S HA 0.983 5.453 4.470 0.000 0.000 0.273 60 S C -0.658 173.938 174.600 -0.007 0.000 1.148 60 S CA -0.153 58.041 58.200 -0.010 0.000 0.833 60 S CB 1.662 64.864 63.200 0.003 0.000 1.130 60 S HN 2.551 nan 8.310 nan 0.000 0.470 61 A N 1.378 124.193 122.820 -0.010 0.000 2.488 61 A HA 0.722 5.042 4.320 0.000 0.000 0.295 61 A C -1.431 176.160 177.584 0.013 0.000 1.045 61 A CA -0.516 51.517 52.037 -0.007 0.000 0.703 61 A CB 1.255 20.220 19.000 -0.058 0.000 1.271 61 A HN 0.960 nan 8.150 nan 0.000 0.400 62 H N 1.918 120.953 119.070 -0.059 0.000 2.495 62 H HA 0.403 4.959 4.556 0.000 0.000 0.348 62 H C 1.288 176.571 175.328 -0.076 0.000 1.113 62 H CA 0.342 56.344 56.048 -0.077 0.000 1.195 62 H CB 2.327 32.026 29.762 -0.105 0.000 1.521 62 H HN 0.798 nan 8.280 nan 0.000 0.509 63 S N 2.304 117.923 115.700 -0.134 0.000 2.440 63 S HA -0.218 4.252 4.470 0.000 0.000 0.238 63 S C 1.946 176.660 174.600 0.190 0.000 1.010 63 S CA 1.428 59.637 58.200 0.014 0.000 0.972 63 S CB -0.295 62.934 63.200 0.048 0.000 0.774 63 S HN 0.630 nan 8.310 nan 0.000 0.501 64 S N 3.218 119.101 115.700 0.305 0.000 2.345 64 S HA -0.154 4.316 4.470 0.000 0.000 0.219 64 S C 1.478 176.150 174.600 0.121 0.000 1.031 64 S CA 0.926 59.207 58.200 0.135 0.000 0.984 64 S CB -0.983 62.071 63.200 -0.243 0.000 0.874 64 S HN 0.782 nan 8.310 nan 0.000 0.451 65 D N 1.034 121.490 120.400 0.094 0.000 2.396 65 D HA 0.030 4.670 4.640 0.000 0.000 0.255 65 D C 1.329 177.753 176.300 0.208 0.000 1.224 65 D CA -0.050 54.019 54.000 0.114 0.000 0.894 65 D CB 0.052 40.908 40.800 0.093 0.000 0.939 65 D HN 0.355 nan 8.370 nan 0.000 0.506 66 L N 0.938 122.265 121.223 0.173 0.000 2.168 66 L HA 0.195 4.535 4.340 0.000 0.000 0.203 66 L C 2.477 179.533 176.870 0.309 0.000 1.078 66 L CA 1.090 56.017 54.840 0.144 0.000 0.780 66 L CB -0.644 41.343 42.059 -0.120 0.000 0.939 66 L HN 0.100 nan 8.230 nan 0.000 0.451 67 A N -0.719 122.289 122.820 0.313 0.000 1.940 67 A HA -0.299 4.021 4.320 0.000 0.000 0.219 67 A C 2.193 179.902 177.584 0.208 0.000 1.176 67 A CA 1.786 54.008 52.037 0.308 0.000 0.631 67 A CB -0.788 18.341 19.000 0.216 0.000 0.814 67 A HN 0.581 nan 8.150 nan 0.000 0.446 68 E N -1.839 118.447 120.200 0.143 0.000 2.444 68 E HA -0.229 4.121 4.350 0.000 0.000 0.204 68 E C 0.394 176.846 176.600 -0.247 0.000 1.049 68 E CA 1.216 57.582 56.400 -0.057 0.000 0.872 68 E CB -0.153 29.483 29.700 -0.107 0.000 0.791 68 E HN 0.823 nan 8.360 nan 0.000 0.548 69 Y N -1.795 118.563 120.300 0.096 0.000 2.527 69 Y HA 0.339 4.889 4.550 0.000 0.000 0.247 69 Y C 1.081 177.069 175.900 0.146 0.000 1.138 69 Y CA 0.186 58.344 58.100 0.097 0.000 1.228 69 Y CB 1.855 40.358 38.460 0.071 0.000 1.252 69 Y HN 0.106 nan 8.280 nan 0.000 0.531 70 G N -0.996 107.977 108.800 0.288 0.000 2.145 70 G HA2 -0.220 3.740 3.960 0.000 0.000 0.145 70 G HA3 -0.220 3.740 3.960 0.000 0.000 0.145 70 G C -0.343 174.819 174.900 0.437 0.000 1.017 70 G CA -0.699 44.579 45.100 0.297 0.000 0.682 70 G HN 0.299 nan 8.290 nan 0.000 0.504 71 W N 1.161 122.533 121.300 0.121 0.000 2.322 71 W HA 0.603 5.263 4.660 0.000 0.000 0.307 71 W C 0.398 176.906 176.519 -0.020 0.000 1.220 71 W CA -0.173 57.162 57.345 -0.017 0.000 1.210 71 W CB 1.055 30.494 29.460 -0.035 0.000 1.223 71 W HN 0.258 nan 8.180 nan 0.000 0.511 72 E N 3.754 123.640 120.200 -0.525 0.000 2.693 72 E HA 0.289 4.639 4.350 0.000 0.000 0.214 72 E C -0.223 175.716 176.600 -1.100 0.000 0.990 72 E CA -0.034 56.073 56.400 -0.488 0.000 1.047 72 E CB 0.483 30.072 29.700 -0.184 0.000 1.039 72 E HN 0.375 nan 8.360 nan 0.000 0.475 73 A N 0.909 122.786 122.820 -1.572 0.000 2.347 73 A HA 0.722 5.042 4.320 0.000 0.000 0.301 73 A C -2.623 174.674 177.584 -0.480 0.000 1.163 73 A CA -1.528 49.745 52.037 -1.274 0.000 0.860 73 A CB 0.566 18.762 19.000 -1.341 0.000 1.367 73 A HN 0.000 nan 8.150 nan 0.000 0.461 74 P HA 0.135 nan 4.420 nan 0.000 0.270 74 P C 0.525 177.955 177.300 0.216 0.000 1.227 74 P CA 0.655 63.707 63.100 -0.080 0.000 0.788 74 P CB 0.435 32.023 31.700 -0.187 0.000 0.926 75 T N -3.864 110.776 114.554 0.143 0.000 3.091 75 T HA 0.292 4.642 4.350 0.000 0.000 0.277 75 T C 1.028 175.772 174.700 0.074 0.000 0.996 75 T CA -0.053 62.165 62.100 0.197 0.000 0.897 75 T CB -0.422 68.606 68.868 0.266 0.000 1.109 75 T HN 0.416 nan 8.240 nan 0.000 0.534 76 G N 2.121 110.939 108.800 0.030 0.000 4.098 76 G HA2 0.448 4.408 3.960 0.000 0.000 0.300 76 G HA3 0.448 4.408 3.960 0.000 0.000 0.300 76 G C -0.267 174.666 174.900 0.056 0.000 1.187 76 G CA -0.800 44.306 45.100 0.011 0.000 0.964 76 G HN 0.626 nan 8.290 nan 0.000 0.559 77 N N -1.632 117.128 118.700 0.100 0.000 2.701 77 N HA 0.437 5.177 4.740 0.000 0.000 0.290 77 N C 1.288 176.869 175.510 0.118 0.000 1.338 77 N CA -1.084 52.044 53.050 0.131 0.000 0.799 77 N CB 0.748 39.343 38.487 0.180 0.000 1.491 77 N HN -0.254 nan 8.380 nan 0.000 0.540 78 M N -0.791 118.891 119.600 0.136 0.000 2.065 78 M HA -0.031 4.449 4.480 0.000 0.000 0.259 78 M C -0.886 175.443 176.300 0.048 0.000 1.069 78 M CA 1.919 57.268 55.300 0.081 0.000 1.110 78 M CB -2.293 30.335 32.600 0.047 0.000 1.328 78 M HN 0.493 nan 8.290 nan 0.000 0.405 79 P HA -0.092 nan 4.420 nan 0.000 0.216 79 P C 1.902 179.261 177.300 0.099 0.000 1.150 79 P CA 1.424 64.477 63.100 -0.078 0.000 0.837 79 P CB -0.063 31.620 31.700 -0.028 0.000 0.786 80 S N -0.842 114.892 115.700 0.057 0.000 2.353 80 S HA -0.219 4.251 4.470 0.000 0.000 0.222 80 S C 1.989 176.553 174.600 -0.060 0.000 1.035 80 S CA 1.600 59.738 58.200 -0.104 0.000 1.025 80 S CB -1.154 62.067 63.200 0.035 0.000 0.902 80 S HN 0.073 nan 8.310 nan 0.000 0.440 81 A N 0.368 123.201 122.820 0.022 0.000 1.873 81 A HA -0.168 4.152 4.320 0.000 0.000 0.218 81 A C 2.026 179.646 177.584 0.060 0.000 1.193 81 A CA 2.092 54.143 52.037 0.023 0.000 0.629 81 A CB -1.481 17.544 19.000 0.042 0.000 0.826 81 A HN 0.787 nan 8.150 nan 0.000 0.447 82 Y N 0.566 120.886 120.300 0.033 0.000 2.081 82 Y HA -0.258 4.292 4.550 0.000 0.000 0.280 82 Y C 2.069 177.995 175.900 0.044 0.000 1.163 82 Y CA 2.189 60.346 58.100 0.095 0.000 1.135 82 Y CB -0.363 38.240 38.460 0.237 0.000 0.970 82 Y HN 0.242 nan 8.280 nan 0.000 0.498 83 L N -0.660 120.753 121.223 0.317 0.000 2.012 83 L HA -0.291 4.049 4.340 0.000 0.000 0.210 83 L C 2.396 179.184 176.870 -0.137 0.000 1.073 83 L CA 2.011 56.885 54.840 0.056 0.000 0.748 83 L CB -1.169 40.797 42.059 -0.155 0.000 0.891 83 L HN 0.244 nan 8.230 nan 0.000 0.431 84 T N -0.272 114.195 114.554 -0.146 0.000 2.759 84 T HA -0.156 4.194 4.350 0.000 0.000 0.269 84 T C 1.838 176.448 174.700 -0.150 0.000 1.042 84 T CA 1.366 63.377 62.100 -0.149 0.000 1.140 84 T CB -0.628 68.162 68.868 -0.130 0.000 0.864 84 T HN 0.601 nan 8.240 nan 0.000 0.455 85 G N 1.414 110.112 108.800 -0.169 0.000 2.421 85 G HA2 -0.139 3.821 3.960 0.000 0.000 0.216 85 G HA3 -0.139 3.821 3.960 0.000 0.000 0.216 85 G C 1.510 176.270 174.900 -0.234 0.000 1.171 85 G CA 0.791 45.773 45.100 -0.197 0.000 0.775 85 G HN 0.434 nan 8.290 nan 0.000 0.543 86 L N 0.163 121.197 121.223 -0.315 0.000 2.046 86 L HA 0.053 4.393 4.340 0.000 0.000 0.208 86 L C 2.502 179.261 176.870 -0.185 0.000 1.077 86 L CA 1.552 56.233 54.840 -0.265 0.000 0.747 86 L CB -0.598 41.312 42.059 -0.248 0.000 0.896 86 L HN 0.192 nan 8.230 nan 0.000 0.432 87 L N 0.130 121.237 121.223 -0.193 0.000 1.994 87 L HA -0.097 4.243 4.340 0.000 0.000 0.208 87 L C 2.530 179.316 176.870 -0.139 0.000 1.071 87 L CA 2.273 56.994 54.840 -0.199 0.000 0.745 87 L CB -1.337 40.579 42.059 -0.239 0.000 0.892 87 L HN 0.290 nan 8.230 nan 0.000 0.431 88 A N -0.640 122.109 122.820 -0.118 0.000 1.933 88 A HA -0.054 4.266 4.320 0.000 0.000 0.218 88 A C 2.336 179.871 177.584 -0.081 0.000 1.175 88 A CA 1.499 53.486 52.037 -0.083 0.000 0.628 88 A CB -1.584 17.372 19.000 -0.075 0.000 0.814 88 A HN 0.561 nan 8.150 nan 0.000 0.444 89 G N 0.043 108.781 108.800 -0.103 0.000 2.440 89 G HA2 -0.201 3.760 3.960 0.000 0.000 0.218 89 G HA3 -0.201 3.760 3.960 0.000 0.000 0.218 89 G C 1.554 176.410 174.900 -0.074 0.000 1.154 89 G CA 1.134 46.179 45.100 -0.092 0.000 0.767 89 G HN 0.448 nan 8.290 nan 0.000 0.552 90 L N -0.366 120.808 121.223 -0.082 0.000 1.994 90 L HA -0.044 4.296 4.340 0.000 0.000 0.208 90 L C 3.142 179.985 176.870 -0.045 0.000 1.071 90 L CA 1.216 56.018 54.840 -0.064 0.000 0.745 90 L CB -0.445 41.568 42.059 -0.077 0.000 0.892 90 L HN 0.116 nan 8.230 nan 0.000 0.431 91 R N 0.038 120.510 120.500 -0.047 0.000 2.127 91 R HA -0.172 4.168 4.340 0.000 0.000 0.238 91 R C 2.417 178.703 176.300 -0.023 0.000 1.134 91 R CA 1.282 57.367 56.100 -0.026 0.000 0.975 91 R CB -0.542 29.745 30.300 -0.022 0.000 0.865 91 R HN 0.407 nan 8.270 nan 0.000 0.447 92 A N 1.006 123.807 122.820 -0.032 0.000 1.858 92 A HA -0.202 4.118 4.320 0.000 0.000 0.216 92 A C 2.064 179.635 177.584 -0.022 0.000 1.190 92 A CA 1.123 53.143 52.037 -0.027 0.000 0.617 92 A CB -0.385 18.594 19.000 -0.035 0.000 0.827 92 A HN 0.206 nan 8.150 nan 0.000 0.443 93 Q N -0.513 119.272 119.800 -0.026 0.000 2.077 93 Q HA -0.213 4.127 4.340 0.000 0.000 0.206 93 Q C 1.978 177.969 176.000 -0.014 0.000 0.989 93 Q CA 1.619 57.410 55.803 -0.021 0.000 0.853 93 Q CB -0.454 28.270 28.738 -0.023 0.000 0.907 93 Q HN 0.622 nan 8.270 nan 0.000 0.418 94 E N 0.357 120.550 120.200 -0.013 0.000 2.130 94 E HA -0.149 4.201 4.350 0.000 0.000 0.196 94 E C 1.671 178.268 176.600 -0.005 0.000 0.998 94 E CA 1.180 57.576 56.400 -0.006 0.000 0.806 94 E CB -0.197 29.501 29.700 -0.003 0.000 0.738 94 E HN 0.348 nan 8.360 nan 0.000 0.459 95 A N -0.424 122.392 122.820 -0.007 0.000 2.239 95 A HA 0.194 4.514 4.320 0.000 0.000 0.209 95 A C 1.653 179.234 177.584 -0.006 0.000 1.171 95 A CA 1.248 53.282 52.037 -0.006 0.000 0.768 95 A CB -0.268 18.727 19.000 -0.007 0.000 0.790 95 A HN 0.299 nan 8.150 nan 0.000 0.478 96 G N -1.883 106.913 108.800 -0.007 0.000 2.141 96 G HA2 -0.185 3.775 3.960 0.000 0.000 0.242 96 G HA3 -0.185 3.775 3.960 0.000 0.000 0.242 96 G C 0.102 174.998 174.900 -0.007 0.000 0.982 96 G CA 0.079 45.175 45.100 -0.006 0.000 0.662 96 G HN 0.776 nan 8.290 nan 0.000 0.527 97 V N 0.721 120.629 119.914 -0.010 0.000 2.461 97 V HA 0.389 4.509 4.120 0.000 0.000 0.275 97 V C 1.136 177.222 176.094 -0.012 0.000 1.047 97 V CA 0.362 62.656 62.300 -0.011 0.000 0.955 97 V CB 1.485 33.300 31.823 -0.013 0.000 0.988 97 V HN 0.437 nan 8.190 nan 0.000 0.471 98 E N 2.948 123.142 120.200 -0.009 0.000 2.399 98 E HA 0.135 4.485 4.350 0.000 0.000 0.205 98 E C 0.239 176.835 176.600 -0.007 0.000 0.906 98 E CA 0.161 56.556 56.400 -0.009 0.000 0.998 98 E CB 0.912 30.608 29.700 -0.006 0.000 1.002 98 E HN 0.920 nan 8.360 nan 0.000 0.501 99 E N 0.162 120.359 120.200 -0.005 0.000 2.408 99 E HA 0.763 5.113 4.350 0.000 0.000 0.275 99 E C -1.211 175.388 176.600 -0.000 0.000 0.935 99 E CA -1.107 55.293 56.400 -0.000 0.000 0.775 99 E CB 2.426 32.129 29.700 0.005 0.000 1.277 99 E HN -0.001 nan 8.360 nan 0.000 0.455 100 A N 0.849 123.671 122.820 0.004 0.000 2.581 100 A HA 0.642 4.962 4.320 0.000 0.000 0.290 100 A C -1.533 176.059 177.584 0.015 0.000 1.119 100 A CA -0.680 51.360 52.037 0.004 0.000 0.670 100 A CB 1.590 20.587 19.000 -0.004 0.000 1.280 100 A HN 0.363 nan 8.150 nan 0.000 0.425 101 V N 0.517 120.440 119.914 0.014 0.000 2.680 101 V HA 0.529 4.649 4.120 0.000 0.000 0.309 101 V C -0.555 175.554 176.094 0.025 0.000 1.052 101 V CA -0.612 61.703 62.300 0.025 0.000 0.908 101 V CB 1.599 33.434 31.823 0.020 0.000 1.001 101 V HN 0.902 nan 8.190 nan 0.000 0.431 102 L N 3.700 124.950 121.223 0.045 0.000 2.369 102 L HA 0.427 4.767 4.340 0.000 0.000 0.279 102 L C -0.187 176.698 176.870 0.026 0.000 1.108 102 L CA 0.615 55.482 54.840 0.046 0.000 0.852 102 L CB 0.359 42.478 42.059 0.099 0.000 1.169 102 L HN 0.737 nan 8.230 nan 0.000 0.452 103 D N 5.249 125.647 120.400 -0.002 0.000 2.349 103 D HA 0.191 4.831 4.640 0.000 0.000 0.232 103 D C 0.532 176.808 176.300 -0.040 0.000 1.071 103 D CA -0.326 53.662 54.000 -0.020 0.000 0.832 103 D CB 0.973 41.755 40.800 -0.030 0.000 1.086 103 D HN 0.638 nan 8.370 nan 0.000 0.504 104 I N 1.288 121.826 120.570 -0.053 0.000 3.914 104 I HA 0.433 4.603 4.170 0.000 0.000 0.333 104 I C 1.087 177.156 176.117 -0.080 0.000 1.449 104 I CA -0.344 60.903 61.300 -0.088 0.000 1.135 104 I CB 0.152 38.066 38.000 -0.144 0.000 1.073 104 I HN 0.443 nan 8.210 nan 0.000 0.401 105 G N 2.877 111.638 108.800 -0.065 0.000 2.652 105 G HA2 -0.346 3.614 3.960 0.000 0.000 0.318 105 G HA3 -0.346 3.614 3.960 0.000 0.000 0.318 105 G C 0.422 175.289 174.900 -0.056 0.000 1.295 105 G CA 0.715 45.776 45.100 -0.064 0.000 0.999 105 G HN 0.412 nan 8.290 nan 0.000 0.548 106 L N 1.401 122.593 121.223 -0.050 0.000 2.612 106 L HA 0.195 4.535 4.340 0.000 0.000 0.230 106 L C 1.252 178.095 176.870 -0.045 0.000 1.140 106 L CA -0.085 54.732 54.840 -0.039 0.000 0.896 106 L CB -0.718 41.325 42.059 -0.027 0.000 1.065 106 L HN 0.336 nan 8.230 nan 0.000 0.447 107 N N -0.787 117.874 118.700 -0.065 0.000 2.381 107 N HA 0.148 4.889 4.740 0.000 0.000 0.254 107 N C -0.167 175.288 175.510 -0.090 0.000 1.264 107 N CA -0.028 52.972 53.050 -0.082 0.000 0.942 107 N CB 0.707 39.126 38.487 -0.114 0.000 1.190 107 N HN -0.057 nan 8.380 nan 0.000 0.495 108 S N 0.886 116.529 115.700 -0.096 0.000 2.508 108 S HA 0.285 4.755 4.470 0.000 0.000 0.284 108 S C -2.157 172.363 174.600 -0.134 0.000 1.192 108 S CA -1.044 57.107 58.200 -0.081 0.000 1.070 108 S CB 1.490 64.663 63.200 -0.046 0.000 1.004 108 S HN 0.420 nan 8.310 nan 0.000 0.493 109 P HA 0.075 nan 4.420 nan 0.000 0.286 109 P C -0.387 176.997 177.300 0.139 0.000 1.577 109 P CA 0.087 63.171 63.100 -0.027 0.000 0.805 109 P CB -0.853 30.926 31.700 0.132 0.000 1.706 110 T N 2.274 116.845 114.554 0.029 0.000 2.888 110 T HA 0.127 4.477 4.350 0.000 0.000 0.301 110 T C -2.216 172.639 174.700 0.259 0.000 1.001 110 T CA -0.850 61.313 62.100 0.105 0.000 1.147 110 T CB -0.151 68.733 68.868 0.026 0.000 0.931 110 T HN 0.024 nan 8.240 nan 0.000 0.541 111 P HA 0.205 nan 4.420 nan 0.000 0.268 111 P C 0.987 178.395 177.300 0.181 0.000 1.205 111 P CA 0.605 63.837 63.100 0.220 0.000 0.771 111 P CB 0.339 32.094 31.700 0.091 0.000 0.858 112 G N 1.552 110.475 108.800 0.205 0.000 2.166 112 G HA2 -0.255 3.705 3.960 0.000 0.000 0.260 112 G HA3 -0.255 3.705 3.960 0.000 0.000 0.260 112 G C 0.437 175.408 174.900 0.119 0.000 0.986 112 G CA 0.110 45.285 45.100 0.125 0.000 0.683 112 G HN 0.556 nan 8.290 nan 0.000 0.527 113 S N -0.649 115.162 115.700 0.185 0.000 2.600 113 S HA 0.352 4.822 4.470 0.000 0.000 0.265 113 S C 1.620 176.240 174.600 0.032 0.000 1.325 113 S CA 0.144 58.364 58.200 0.034 0.000 1.002 113 S CB 1.191 64.326 63.200 -0.107 0.000 0.921 113 S HN 0.426 nan 8.310 nan 0.000 0.554 114 K N 0.866 121.257 120.400 -0.015 0.000 2.147 114 K HA -0.113 4.207 4.320 0.000 0.000 0.205 114 K C 2.000 178.590 176.600 -0.016 0.000 1.049 114 K CA 1.374 57.663 56.287 0.004 0.000 0.936 114 K CB -0.544 31.952 32.500 -0.006 0.000 0.722 114 K HN 0.593 nan 8.250 nan 0.000 0.446 115 V N -1.439 118.407 119.914 -0.114 0.000 2.490 115 V HA -0.206 3.914 4.120 0.000 0.000 0.250 115 V C 1.900 177.963 176.094 -0.052 0.000 1.061 115 V CA 1.463 63.672 62.300 -0.152 0.000 1.064 115 V CB -0.959 30.688 31.823 -0.294 0.000 0.670 115 V HN 0.159 nan 8.190 nan 0.000 0.461 116 F N 1.010 120.964 119.950 0.006 0.000 2.293 116 F HA 0.183 4.710 4.527 0.000 0.000 0.297 116 F C 2.744 178.561 175.800 0.028 0.000 1.089 116 F CA 0.726 58.734 58.000 0.015 0.000 1.377 116 F CB -0.291 38.723 39.000 0.023 0.000 1.051 116 F HN 0.243 nan 8.300 nan 0.000 0.511 117 A N 0.893 123.850 122.820 0.230 0.000 1.877 117 A HA -0.162 4.158 4.320 0.000 0.000 0.216 117 A C 2.102 179.757 177.584 0.119 0.000 1.186 117 A CA 1.359 53.525 52.037 0.215 0.000 0.620 117 A CB -1.009 18.105 19.000 0.191 0.000 0.822 117 A HN 0.373 nan 8.150 nan 0.000 0.443 118 I N -0.419 120.182 120.570 0.052 0.000 2.248 118 I HA -0.343 3.827 4.170 0.000 0.000 0.248 118 I C 2.822 178.905 176.117 -0.057 0.000 1.107 118 I CA 1.994 63.273 61.300 -0.034 0.000 1.373 118 I CB -0.399 37.577 38.000 -0.039 0.000 1.055 118 I HN 0.584 nan 8.210 nan 0.000 0.418 119 Q N 1.022 120.837 119.800 0.024 0.000 2.119 119 Q HA -0.256 4.084 4.340 0.000 0.000 0.201 119 Q C 2.137 178.102 176.000 -0.059 0.000 0.972 119 Q CA 1.602 57.415 55.803 0.017 0.000 0.847 119 Q CB -0.011 28.809 28.738 0.138 0.000 0.903 119 Q HN 0.485 nan 8.270 nan 0.000 0.433 120 E N -0.802 119.384 120.200 -0.023 0.000 2.072 120 E HA -0.153 4.197 4.350 0.000 0.000 0.191 120 E C 1.842 178.322 176.600 -0.200 0.000 0.985 120 E CA 1.019 57.396 56.400 -0.040 0.000 0.801 120 E CB -0.236 29.569 29.700 0.174 0.000 0.750 120 E HN 0.554 nan 8.360 nan 0.000 0.452 121 G N 0.821 109.323 108.800 -0.496 0.000 2.421 121 G HA2 -0.286 3.674 3.960 0.000 0.000 0.216 121 G HA3 -0.286 3.674 3.960 0.000 0.000 0.216 121 G C 1.656 176.302 174.900 -0.423 0.000 1.171 121 G CA 1.033 45.579 45.100 -0.925 0.000 0.775 121 G HN 0.401 nan 8.290 nan 0.000 0.543 122 A N 0.689 123.346 122.820 -0.272 0.000 1.940 122 A HA -0.006 4.314 4.320 0.000 0.000 0.219 122 A C 2.417 179.915 177.584 -0.142 0.000 1.176 122 A CA 1.409 53.343 52.037 -0.172 0.000 0.631 122 A CB -0.359 18.570 19.000 -0.118 0.000 0.814 122 A HN 0.411 nan 8.150 nan 0.000 0.446 123 I N -0.215 120.263 120.570 -0.154 0.000 2.179 123 I HA -0.232 3.938 4.170 0.000 0.000 0.242 123 I C 1.814 177.862 176.117 -0.115 0.000 1.088 123 I CA 1.552 62.767 61.300 -0.142 0.000 1.357 123 I CB -0.545 37.318 38.000 -0.228 0.000 1.051 123 I HN 0.248 nan 8.210 nan 0.000 0.409 124 D N 1.195 121.525 120.400 -0.118 0.000 2.178 124 D HA -0.137 4.503 4.640 0.000 0.000 0.201 124 D C 2.194 178.457 176.300 -0.062 0.000 0.980 124 D CA 1.402 55.363 54.000 -0.066 0.000 0.842 124 D CB -0.100 40.704 40.800 0.006 0.000 0.948 124 D HN 0.351 nan 8.370 nan 0.000 0.472 125 A N -0.123 122.641 122.820 -0.094 0.000 2.070 125 A HA 0.145 4.465 4.320 0.000 0.000 0.220 125 A C 1.934 179.485 177.584 -0.056 0.000 1.159 125 A CA 2.016 54.006 52.037 -0.078 0.000 0.656 125 A CB -0.169 18.771 19.000 -0.101 0.000 0.800 125 A HN 0.350 nan 8.150 nan 0.000 0.453 126 G N -3.091 105.676 108.800 -0.056 0.000 2.260 126 G HA2 -0.073 3.887 3.960 0.000 0.000 0.179 126 G HA3 -0.073 3.887 3.960 0.000 0.000 0.179 126 G C -0.127 174.751 174.900 -0.036 0.000 1.002 126 G CA -0.055 45.021 45.100 -0.040 0.000 0.677 126 G HN 0.336 nan 8.290 nan 0.000 0.486 127 L N 2.409 123.605 121.223 -0.046 0.000 2.416 127 L HA 0.405 4.745 4.340 0.000 0.000 0.272 127 L C 0.079 176.934 176.870 -0.024 0.000 1.161 127 L CA -0.206 54.613 54.840 -0.035 0.000 0.845 127 L CB 0.907 42.940 42.059 -0.045 0.000 1.119 127 L HN 0.142 nan 8.230 nan 0.000 0.464 128 D N 5.410 125.807 120.400 -0.005 0.000 2.380 128 D HA 0.305 4.945 4.640 0.000 0.000 0.230 128 D C -0.595 175.725 176.300 0.035 0.000 1.154 128 D CA 0.026 54.037 54.000 0.018 0.000 0.859 128 D CB 0.395 41.205 40.800 0.016 0.000 1.045 128 D HN 0.302 nan 8.370 nan 0.000 0.495 129 I N 4.015 124.627 120.570 0.071 0.000 2.466 129 I HA 0.226 4.396 4.170 0.000 0.000 0.289 129 I C -2.346 173.892 176.117 0.201 0.000 1.026 129 I CA -2.312 59.045 61.300 0.095 0.000 1.078 129 I CB 2.424 40.456 38.000 0.054 0.000 1.249 129 I HN -0.007 nan 8.210 nan 0.000 0.429 130 P HA 0.050 nan 4.420 nan 0.000 0.261 130 P C -0.998 176.359 177.300 0.094 0.000 1.203 130 P CA 0.639 63.770 63.100 0.051 0.000 0.767 130 P CB 0.079 31.791 31.700 0.020 0.000 0.785 131 H N 1.713 120.767 119.070 -0.026 0.000 3.038 131 H HA 0.539 5.095 4.556 0.000 0.000 0.289 131 H C -1.369 173.913 175.328 -0.077 0.000 1.510 131 H CA -0.891 55.127 56.048 -0.050 0.000 1.227 131 H CB 1.437 31.168 29.762 -0.052 0.000 1.880 131 H HN 0.168 nan 8.280 nan 0.000 0.594 132 N N 0.552 119.241 118.700 -0.018 0.000 2.571 132 N HA 0.061 4.801 4.740 0.000 0.000 0.286 132 N C -0.325 175.169 175.510 -0.028 0.000 1.138 132 N CA -0.258 52.736 53.050 -0.092 0.000 0.859 132 N CB 1.581 39.991 38.487 -0.128 0.000 1.414 132 N HN 0.529 nan 8.380 nan 0.000 0.529 133 D N 1.215 121.650 120.400 0.058 0.000 2.149 133 D HA -0.217 4.423 4.640 0.000 0.000 0.194 133 D C 0.307 176.587 176.300 -0.032 0.000 1.001 133 D CA 1.685 55.709 54.000 0.040 0.000 0.849 133 D CB 0.140 40.968 40.800 0.047 0.000 0.939 133 D HN 0.747 nan 8.370 nan 0.000 0.449 134 D N -0.383 119.986 120.400 -0.051 0.000 2.519 134 D HA 0.017 4.657 4.640 0.000 0.000 0.238 134 D C 0.869 177.118 176.300 -0.085 0.000 1.192 134 D CA -0.101 53.868 54.000 -0.052 0.000 0.835 134 D CB 0.485 41.264 40.800 -0.035 0.000 0.975 134 D HN 0.006 nan 8.370 nan 0.000 0.490 135 V N -0.196 119.619 119.914 -0.163 0.000 3.432 135 V HA 0.259 4.379 4.120 0.000 0.000 0.298 135 V C 0.050 175.986 176.094 -0.263 0.000 1.464 135 V CA -0.169 61.978 62.300 -0.256 0.000 1.046 135 V CB 0.028 31.562 31.823 -0.481 0.000 0.887 135 V HN 0.243 nan 8.190 nan 0.000 0.441 136 L N 1.047 122.176 121.223 -0.157 0.000 2.399 136 L HA 0.733 5.073 4.340 0.000 0.000 0.265 136 L C 0.764 177.655 176.870 0.036 0.000 1.089 136 L CA -0.170 54.650 54.840 -0.034 0.000 0.802 136 L CB 0.979 43.034 42.059 -0.007 0.000 1.180 136 L HN 0.164 nan 8.230 nan 0.000 0.454 137 A N 0.748 123.618 122.820 0.082 0.000 2.406 137 A HA 0.084 4.405 4.320 0.000 0.000 0.243 137 A C 0.432 178.071 177.584 0.092 0.000 1.082 137 A CA -0.331 51.741 52.037 0.059 0.000 0.786 137 A CB 0.050 19.068 19.000 0.031 0.000 1.029 137 A HN 0.870 nan 8.150 nan 0.000 0.495 138 D N 0.638 121.084 120.400 0.076 0.000 3.008 138 D HA -0.083 4.557 4.640 0.000 0.000 0.242 138 D C 0.898 177.344 176.300 0.244 0.000 1.222 138 D CA -0.137 53.937 54.000 0.124 0.000 0.883 138 D CB -0.542 40.304 40.800 0.076 0.000 1.110 138 D HN 0.816 nan 8.370 nan 0.000 0.455 139 W N 0.305 121.589 121.300 -0.026 0.000 1.226 139 W HA -0.468 4.192 4.660 0.000 0.000 0.259 139 W C 1.119 177.600 176.519 -0.063 0.000 1.438 139 W CA 1.566 58.891 57.345 -0.034 0.000 1.835 139 W CB -1.128 28.330 29.460 -0.002 0.000 1.355 139 W HN 0.202 nan 8.180 nan 0.000 0.457 140 Q N 0.295 120.058 119.800 -0.062 0.000 2.061 140 Q HA -0.233 4.107 4.340 0.000 0.000 0.204 140 Q C 2.021 177.904 176.000 -0.195 0.000 0.984 140 Q CA 2.387 58.076 55.803 -0.190 0.000 0.846 140 Q CB -0.824 27.885 28.738 -0.049 0.000 0.902 140 Q HN 0.611 nan 8.270 nan 0.000 0.421 141 R N -0.029 120.397 120.500 -0.124 0.000 2.115 141 R HA -0.083 4.258 4.340 0.000 0.000 0.230 141 R C 1.950 178.120 176.300 -0.217 0.000 1.111 141 R CA 1.528 57.534 56.100 -0.156 0.000 0.976 141 R CB 0.047 30.189 30.300 -0.264 0.000 0.870 141 R HN 0.198 nan 8.270 nan 0.000 0.445 142 T N 0.329 114.720 114.554 -0.272 0.000 2.821 142 T HA -0.067 4.283 4.350 0.000 0.000 0.267 142 T C 1.706 175.843 174.700 -0.938 0.000 1.046 142 T CA 1.155 63.024 62.100 -0.386 0.000 1.139 142 T CB -0.117 68.623 68.868 -0.213 0.000 0.871 142 T HN 0.343 nan 8.240 nan 0.000 0.454 143 R N 0.309 120.152 120.500 -1.095 0.000 2.115 143 R HA 0.083 4.423 4.340 0.000 0.000 0.230 143 R C 1.790 177.658 176.300 -0.720 0.000 1.111 143 R CA 0.984 56.272 56.100 -1.353 0.000 0.976 143 R CB -0.076 29.787 30.300 -0.729 0.000 0.870 143 R HN 0.518 nan 8.270 nan 0.000 0.445 144 G N -1.359 107.244 108.800 -0.328 0.000 2.148 144 G HA2 -0.207 3.753 3.960 0.000 0.000 0.157 144 G HA3 -0.207 3.753 3.960 0.000 0.000 0.157 144 G C 0.719 175.577 174.900 -0.071 0.000 1.012 144 G CA 0.108 45.153 45.100 -0.091 0.000 0.677 144 G HN 0.386 nan 8.290 nan 0.000 0.506 145 A N 0.896 123.705 122.820 -0.019 0.000 1.902 145 A HA -0.025 4.295 4.320 0.000 0.000 0.217 145 A C 2.117 179.712 177.584 0.019 0.000 1.181 145 A CA 2.349 54.376 52.037 -0.016 0.000 0.623 145 A CB -0.810 18.176 19.000 -0.023 0.000 0.818 145 A HN 1.306 nan 8.150 nan 0.000 0.443 146 H N -0.728 118.309 119.070 -0.055 0.000 2.422 146 H HA -0.071 4.485 4.556 0.000 0.000 0.298 146 H C 1.894 177.230 175.328 0.013 0.000 1.098 146 H CA 1.565 57.595 56.048 -0.030 0.000 1.315 146 H CB -0.801 28.932 29.762 -0.048 0.000 1.382 146 H HN 0.512 nan 8.280 nan 0.000 0.523 147 I N 0.630 120.877 120.570 -0.539 0.000 2.480 147 I HA -0.029 4.141 4.170 0.000 0.000 0.251 147 I C 2.613 178.660 176.117 -0.117 0.000 1.124 147 I CA 0.897 62.019 61.300 -0.297 0.000 1.444 147 I CB -0.332 37.466 38.000 -0.337 0.000 1.098 147 I HN 0.288 nan 8.210 nan 0.000 0.428 148 A N 0.543 123.281 122.820 -0.136 0.000 1.877 148 A HA -0.248 4.072 4.320 0.000 0.000 0.216 148 A C 2.129 179.670 177.584 -0.072 0.000 1.186 148 A CA 1.845 53.809 52.037 -0.122 0.000 0.620 148 A CB -0.719 18.220 19.000 -0.101 0.000 0.822 148 A HN 0.516 nan 8.150 nan 0.000 0.443 149 E N -1.712 118.474 120.200 -0.023 0.000 2.153 149 E HA -0.211 4.139 4.350 0.000 0.000 0.194 149 E C 1.821 178.461 176.600 0.067 0.000 0.988 149 E CA 1.298 57.706 56.400 0.013 0.000 0.811 149 E CB -0.268 29.451 29.700 0.032 0.000 0.746 149 E HN 0.760 nan 8.360 nan 0.000 0.466 150 Y N 1.847 122.100 120.300 -0.079 0.000 2.293 150 Y HA -0.171 4.379 4.550 0.000 0.000 0.291 150 Y C 1.808 177.663 175.900 -0.076 0.000 1.137 150 Y CA 1.216 59.277 58.100 -0.065 0.000 1.202 150 Y CB -0.034 38.384 38.460 -0.069 0.000 0.990 150 Y HN -0.036 nan 8.280 nan 0.000 0.537 151 D N -0.453 119.859 120.400 -0.147 0.000 2.347 151 D HA -0.118 4.522 4.640 0.000 0.000 0.213 151 D C 1.397 177.592 176.300 -0.176 0.000 0.985 151 D CA 0.476 54.324 54.000 -0.252 0.000 0.879 151 D CB 0.244 40.888 40.800 -0.261 0.000 0.919 151 D HN 0.355 nan 8.370 nan 0.000 0.526 152 E N 0.529 120.664 120.200 -0.108 0.000 2.150 152 E HA -0.087 4.263 4.350 0.000 0.000 0.193 152 E C 1.008 177.563 176.600 -0.075 0.000 0.985 152 E CA 0.785 57.138 56.400 -0.078 0.000 0.814 152 E CB -0.024 29.651 29.700 -0.042 0.000 0.752 152 E HN 0.371 nan 8.360 nan 0.000 0.466 153 Q N 0.321 120.074 119.800 -0.079 0.000 2.292 153 Q HA 0.063 4.403 4.340 0.000 0.000 0.247 153 Q C 0.641 176.562 176.000 -0.132 0.000 0.911 153 Q CA -0.472 55.288 55.803 -0.071 0.000 0.948 153 Q CB 0.093 28.819 28.738 -0.020 0.000 1.093 153 Q HN 0.177 nan 8.270 nan 0.000 0.428 154 L N 1.248 122.389 121.223 -0.136 0.000 1.995 154 L HA -0.268 4.072 4.340 0.000 0.000 0.241 154 L C 1.469 178.272 176.870 -0.111 0.000 1.004 154 L CA 2.658 57.411 54.840 -0.145 0.000 1.347 154 L CB -0.196 41.790 42.059 -0.122 0.000 1.174 154 L HN 0.635 nan 8.230 nan 0.000 0.570 155 E N -2.315 117.834 120.200 -0.085 0.000 4.380 155 E HA -0.221 4.129 4.350 0.000 0.000 0.319 155 E C -0.408 176.155 176.600 -0.062 0.000 0.642 155 E CA 1.083 57.446 56.400 -0.063 0.000 1.849 155 E CB -0.970 28.697 29.700 -0.054 0.000 1.830 155 E HN 0.708 nan 8.360 nan 0.000 0.473 156 E N 0.361 120.514 120.200 -0.078 0.000 2.343 156 E HA 0.327 4.677 4.350 0.000 0.000 0.286 156 E C -2.823 173.726 176.600 -0.086 0.000 0.915 156 E CA -1.804 54.556 56.400 -0.067 0.000 0.784 156 E CB 1.993 31.661 29.700 -0.053 0.000 1.251 156 E HN -0.059 nan 8.360 nan 0.000 0.407 157 P HA -0.109 nan 4.420 nan 0.000 0.260 157 P C 0.351 177.624 177.300 -0.046 0.000 1.172 157 P CA 0.015 63.073 63.100 -0.070 0.000 0.760 157 P CB 0.483 32.163 31.700 -0.033 0.000 0.773 158 L N 4.542 125.712 121.223 -0.089 0.000 2.201 158 L HA -0.024 4.316 4.340 0.000 0.000 0.212 158 L C 0.168 177.208 176.870 0.283 0.000 1.105 158 L CA 1.656 56.487 54.840 -0.014 0.000 0.775 158 L CB -0.649 41.329 42.059 -0.136 0.000 0.913 158 L HN 0.246 nan 8.230 nan 0.000 0.440 159 Y N -0.251 120.027 120.300 -0.038 0.000 2.331 159 Y HA 0.352 4.902 4.550 0.000 0.000 0.338 159 Y C 0.566 176.466 175.900 0.000 0.000 0.976 159 Y CA -1.719 56.384 58.100 0.005 0.000 1.137 159 Y CB 0.995 39.476 38.460 0.035 0.000 1.172 159 Y HN -0.118 nan 8.280 nan 0.000 0.478 160 S N 3.358 119.124 115.700 0.111 0.000 2.503 160 S HA 0.378 4.848 4.470 0.000 0.000 0.317 160 S C 1.216 175.851 174.600 0.058 0.000 1.162 160 S CA 0.697 58.931 58.200 0.057 0.000 1.124 160 S CB -0.887 62.326 63.200 0.022 0.000 1.207 160 S HN 1.112 nan 8.310 nan 0.000 0.538 161 G N 5.459 114.299 108.800 0.066 0.000 5.431 161 G HA2 -0.421 3.540 3.960 0.000 0.000 0.322 161 G HA3 -0.421 3.540 3.960 0.000 0.000 0.322 161 G C 0.369 175.336 174.900 0.111 0.000 1.370 161 G CA 0.656 45.794 45.100 0.063 0.000 0.963 161 G HN 0.800 nan 8.290 nan 0.000 0.797 162 D N -0.044 120.422 120.400 0.110 0.000 3.488 162 D HA -0.072 4.568 4.640 0.000 0.000 0.167 162 D C 0.793 177.266 176.300 0.289 0.000 1.091 162 D CA 2.835 56.942 54.000 0.179 0.000 0.905 162 D CB -0.734 40.209 40.800 0.239 0.000 0.481 162 D HN 1.417 nan 8.370 nan 0.000 0.457 163 F N -0.306 119.707 119.950 0.105 0.000 2.561 163 F HA 0.482 5.009 4.527 0.000 0.000 0.321 163 F C -0.347 175.499 175.800 0.077 0.000 1.065 163 F CA -0.687 57.352 58.000 0.064 0.000 0.934 163 F CB 1.664 40.685 39.000 0.035 0.000 1.215 163 F HN 0.689 nan 8.300 nan 0.000 0.471 164 D N 1.366 121.564 120.400 -0.337 0.000 10.615 164 D HA -0.197 4.443 4.640 0.000 0.000 0.361 164 D C -0.195 175.912 176.300 -0.321 0.000 3.007 164 D CA 1.069 54.798 54.000 -0.452 0.000 2.426 164 D CB -0.902 39.404 40.800 -0.824 0.000 1.099 164 D HN 1.054 nan 8.370 nan 0.000 1.009 165 A N -0.076 122.575 122.820 -0.282 0.000 2.026 165 A HA 0.650 4.970 4.320 0.000 0.000 0.201 165 A C 1.911 179.328 177.584 -0.279 0.000 1.318 165 A CA 1.027 52.931 52.037 -0.221 0.000 0.857 165 A CB -0.164 18.747 19.000 -0.147 0.000 0.939 165 A HN 1.427 nan 8.150 nan 0.000 0.476 166 A N 0.262 122.912 122.820 -0.284 0.000 2.423 166 A HA 0.444 4.764 4.320 0.000 0.000 0.246 166 A C -0.266 177.122 177.584 -0.326 0.000 1.278 166 A CA 0.196 52.075 52.037 -0.263 0.000 0.903 166 A CB -0.333 18.556 19.000 -0.184 0.000 0.997 166 A HN 0.418 nan 8.150 nan 0.000 0.510 167 D N -1.427 118.681 120.400 -0.487 0.000 10.804 167 D HA -0.180 4.460 4.640 0.000 0.000 0.364 167 D C -0.584 175.530 176.300 -0.310 0.000 3.053 167 D CA 1.220 54.895 54.000 -0.541 0.000 2.493 167 D CB -0.303 40.188 40.800 -0.515 0.000 1.114 167 D HN 0.308 nan 8.370 nan 0.000 0.990 168 L N 0.656 121.794 121.223 -0.142 0.000 2.504 168 L HA 0.251 4.591 4.340 0.000 0.000 0.265 168 L C -1.950 175.021 176.870 0.169 0.000 0.975 168 L CA -1.520 53.340 54.840 0.032 0.000 0.864 168 L CB 2.405 44.518 42.059 0.090 0.000 1.212 168 L HN 0.108 nan 8.230 nan 0.000 0.416 169 P HA 0.023 nan 4.420 nan 0.000 0.241 169 P C 0.708 178.138 177.300 0.217 0.000 1.191 169 P CA 0.503 63.671 63.100 0.114 0.000 0.771 169 P CB 0.550 32.243 31.700 -0.011 0.000 0.929 170 E N -1.808 118.502 120.200 0.184 0.000 2.112 170 E HA -0.142 4.208 4.350 0.000 0.000 0.190 170 E C 1.817 178.582 176.600 0.274 0.000 0.979 170 E CA 0.826 57.333 56.400 0.179 0.000 0.814 170 E CB -0.905 28.858 29.700 0.105 0.000 0.762 170 E HN 0.454 nan 8.360 nan 0.000 0.460 171 H N -1.208 117.982 119.070 0.199 0.000 2.456 171 H HA -0.160 4.396 4.556 0.000 0.000 0.296 171 H C 1.753 177.299 175.328 0.364 0.000 1.079 171 H CA 0.898 57.080 56.048 0.222 0.000 1.322 171 H CB 0.019 29.896 29.762 0.192 0.000 1.388 171 H HN 0.213 nan 8.280 nan 0.000 0.538 172 F N 1.766 121.927 119.950 0.352 0.000 2.075 172 F HA -0.206 4.322 4.527 0.000 0.000 0.297 172 F C 1.990 177.897 175.800 0.179 0.000 1.113 172 F CA 1.765 59.942 58.000 0.296 0.000 1.218 172 F CB -0.424 38.650 39.000 0.124 0.000 0.984 172 F HN 0.177 nan 8.300 nan 0.000 0.472 173 D N 0.475 120.900 120.400 0.042 0.000 2.104 173 D HA -0.205 4.435 4.640 0.000 0.000 0.194 173 D C 2.040 178.328 176.300 -0.020 0.000 0.994 173 D CA 1.850 55.803 54.000 -0.077 0.000 0.830 173 D CB -0.534 40.307 40.800 0.069 0.000 0.959 173 D HN 0.529 nan 8.370 nan 0.000 0.452 174 E N 0.381 120.643 120.200 0.103 0.000 2.097 174 E HA -0.191 4.159 4.350 0.000 0.000 0.196 174 E C 2.159 178.833 176.600 0.122 0.000 1.000 174 E CA 0.532 57.009 56.400 0.127 0.000 0.804 174 E CB -0.093 29.719 29.700 0.187 0.000 0.740 174 E HN 0.115 nan 8.360 nan 0.000 0.454 175 L N 1.290 122.607 121.223 0.156 0.000 2.023 175 L HA -0.124 4.216 4.340 0.000 0.000 0.205 175 L C 2.515 179.361 176.870 -0.040 0.000 1.073 175 L CA 1.737 56.648 54.840 0.118 0.000 0.745 175 L CB -0.433 41.746 42.059 0.199 0.000 0.900 175 L HN -0.063 nan 8.230 nan 0.000 0.435 176 R N -0.419 119.960 120.500 -0.201 0.000 2.083 176 R HA -0.269 4.071 4.340 0.000 0.000 0.237 176 R C 2.212 178.473 176.300 -0.064 0.000 1.137 176 R CA 1.888 57.876 56.100 -0.186 0.000 0.951 176 R CB -0.407 29.688 30.300 -0.342 0.000 0.851 176 R HN 0.476 nan 8.270 nan 0.000 0.434 177 E N 0.164 120.339 120.200 -0.042 0.000 2.070 177 E HA -0.180 4.170 4.350 0.000 0.000 0.197 177 E C 1.654 178.267 176.600 0.021 0.000 1.004 177 E CA 2.649 59.054 56.400 0.007 0.000 0.805 177 E CB -0.495 29.221 29.700 0.026 0.000 0.744 177 E HN 0.410 nan 8.360 nan 0.000 0.451 178 T N 1.136 115.712 114.554 0.036 0.000 2.622 178 T HA -0.159 4.191 4.350 0.000 0.000 0.266 178 T C 1.863 176.586 174.700 0.037 0.000 1.047 178 T CA 1.722 63.858 62.100 0.061 0.000 1.159 178 T CB -0.463 68.472 68.868 0.112 0.000 0.863 178 T HN 0.163 nan 8.240 nan 0.000 0.422 179 L N 0.550 121.765 121.223 -0.013 0.000 2.261 179 L HA -0.027 4.313 4.340 0.000 0.000 0.216 179 L C 1.590 178.438 176.870 -0.037 0.000 1.114 179 L CA 0.853 55.651 54.840 -0.070 0.000 0.777 179 L CB -0.669 41.307 42.059 -0.138 0.000 0.910 179 L HN 0.279 nan 8.230 nan 0.000 0.440 180 L N 1.105 122.321 121.223 -0.011 0.000 2.777 180 L HA 0.110 4.450 4.340 0.000 0.000 0.244 180 L C -0.539 176.336 176.870 0.008 0.000 1.235 180 L CA -0.043 54.796 54.840 -0.002 0.000 1.062 180 L CB -0.819 41.245 42.059 0.008 0.000 1.340 180 L HN 0.347 nan 8.230 nan 0.000 0.439 181 D N -2.016 118.392 120.400 0.014 0.000 2.419 181 D HA 0.199 4.839 4.640 0.000 0.000 0.194 181 D C 0.205 176.526 176.300 0.035 0.000 1.096 181 D CA 0.187 54.200 54.000 0.022 0.000 0.821 181 D CB 0.275 41.089 40.800 0.023 0.000 3.027 181 D HN 0.132 nan 8.370 nan 0.000 0.479 182 G N 3.454 112.273 108.800 0.033 0.000 2.596 182 G HA2 -0.178 3.782 3.960 0.000 0.000 0.304 182 G HA3 -0.178 3.782 3.960 0.000 0.000 0.304 182 G C -0.058 174.880 174.900 0.063 0.000 1.189 182 G CA 1.935 47.059 45.100 0.042 0.000 0.986 182 G HN 2.008 nan 8.290 nan 0.000 0.548 183 D N -0.308 120.140 120.400 0.079 0.000 10.496 183 D HA -0.168 4.472 4.640 0.000 0.000 0.332 183 D C 0.284 176.657 176.300 0.122 0.000 2.867 183 D CA 0.974 55.045 54.000 0.118 0.000 2.479 183 D CB -0.503 40.425 40.800 0.213 0.000 1.069 183 D HN 1.012 nan 8.370 nan 0.000 0.863 184 I N 1.329 121.960 120.570 0.102 0.000 2.938 184 I HA -0.042 4.128 4.170 0.000 0.000 0.285 184 I C 1.744 177.949 176.117 0.146 0.000 1.182 184 I CA 0.512 61.860 61.300 0.078 0.000 1.388 184 I CB -0.600 37.409 38.000 0.014 0.000 1.390 184 I HN 0.801 nan 8.210 nan 0.000 0.600 185 E N 1.508 121.768 120.200 0.101 0.000 2.586 185 E HA -0.219 4.132 4.350 0.000 0.000 0.259 185 E C -0.870 175.796 176.600 0.111 0.000 1.107 185 E CA 0.310 56.777 56.400 0.113 0.000 0.754 185 E CB -0.850 28.943 29.700 0.154 0.000 1.335 185 E HN 0.411 nan 8.360 nan 0.000 0.411 186 L N 0.000 121.271 121.223 0.080 0.000 2.949 186 L HA 0.000 4.340 4.340 0.000 0.000 0.249 186 L CA 0.000 54.863 54.840 0.038 0.000 0.813 186 L CB 0.000 42.075 42.059 0.028 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502