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 1kqs_1_M DATA FIRST_RESID 1 DATA SEQUENCE ATGPRYKVPM RRRREARTDY HQRLRLLKSG KPRLVARKSN KHVRAQLVTL DATA SEQUENCE GPNGDDTLAS AHSSDLAEYG WEAPTGNMPS AYLTGLLAGL RAQEAGVEEA DATA SEQUENCE VLDIGLNSPT PGSKVFAIQE GAIDAGLDIP HNDDVLADWQ RTRGAHIAEY DATA SEQUENCE DEQLEEPLYS GDFDAADLPE HFDELRETLL DGDIEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.368 177.584 -0.361 0.000 1.274 1 A CA 0.000 51.787 52.037 -0.417 0.000 0.836 1 A CB 0.000 18.627 19.000 -0.622 0.000 0.831 2 T N 0.319 114.558 114.554 -0.525 0.000 2.770 2 T HA 0.404 4.754 4.350 0.000 0.000 0.263 2 T C 1.016 175.678 174.700 -0.064 0.000 1.039 2 T CA 1.735 63.705 62.100 -0.217 0.000 1.142 2 T CB -0.189 68.603 68.868 -0.126 0.000 0.868 2 T HN 1.352 nan 8.240 nan 0.000 0.435 3 G N -0.083 108.726 108.800 0.016 0.000 2.663 3 G HA2 0.480 4.440 3.960 0.000 0.000 0.299 3 G HA3 0.480 4.440 3.960 0.000 0.000 0.299 3 G C -2.403 172.545 174.900 0.081 0.000 1.372 3 G CA -0.902 44.226 45.100 0.047 0.000 0.781 3 G HN -0.177 nan 8.290 nan 0.000 0.491 4 P HA -0.001 nan 4.420 nan 0.000 0.220 4 P C 1.577 178.913 177.300 0.061 0.000 1.148 4 P CA 0.701 63.831 63.100 0.050 0.000 0.803 4 P CB 0.297 32.015 31.700 0.030 0.000 0.782 5 R N -2.073 118.469 120.500 0.070 0.000 2.297 5 R HA 0.030 4.370 4.340 0.000 0.000 0.197 5 R C 0.466 176.806 176.300 0.068 0.000 0.943 5 R CA -0.245 55.888 56.100 0.054 0.000 1.038 5 R CB -0.340 29.984 30.300 0.040 0.000 0.957 5 R HN 0.131 nan 8.270 nan 0.000 0.484 6 Y N 1.409 121.706 120.300 -0.004 0.000 2.480 6 Y HA -0.004 4.546 4.550 0.000 0.000 0.338 6 Y C -0.272 175.624 175.900 -0.007 0.000 1.220 6 Y CA 0.237 58.334 58.100 -0.005 0.000 1.430 6 Y CB 0.607 39.065 38.460 -0.004 0.000 1.311 6 Y HN -0.239 nan 8.280 nan 0.000 0.575 7 K N 4.584 124.619 120.400 -0.609 0.000 2.389 7 K HA 0.446 4.766 4.320 0.000 0.000 0.261 7 K C -2.039 174.377 176.600 -0.307 0.000 1.014 7 K CA -0.495 55.586 56.287 -0.344 0.000 0.920 7 K CB 0.579 32.904 32.500 -0.292 0.000 1.149 7 K HN 0.432 nan 8.250 nan 0.000 0.444 8 V N 7.236 127.140 119.914 -0.017 0.000 2.406 8 V HA 0.335 4.455 4.120 0.000 0.000 0.272 8 V C -1.825 174.270 176.094 0.002 0.000 1.043 8 V CA -1.711 60.636 62.300 0.079 0.000 0.915 8 V CB 0.826 32.729 31.823 0.133 0.000 0.988 8 V HN 0.808 nan 8.190 nan 0.000 0.466 9 P HA 0.103 nan 4.420 nan 0.000 0.270 9 P C 0.120 177.399 177.300 -0.034 0.000 1.227 9 P CA -0.104 62.981 63.100 -0.026 0.000 0.788 9 P CB 0.368 32.070 31.700 0.005 0.000 0.926 10 M N 1.214 120.761 119.600 -0.088 0.000 2.252 10 M HA 0.035 4.515 4.480 0.000 0.000 0.333 10 M C 1.993 178.286 176.300 -0.013 0.000 1.111 10 M CA 0.374 55.608 55.300 -0.110 0.000 1.140 10 M CB 0.249 32.660 32.600 -0.314 0.000 1.538 10 M HN 0.393 nan 8.290 nan 0.000 0.448 11 R N 1.741 122.249 120.500 0.012 0.000 2.112 11 R HA -0.180 4.160 4.340 0.000 0.000 0.242 11 R C 1.731 178.082 176.300 0.086 0.000 1.137 11 R CA 2.030 58.158 56.100 0.046 0.000 0.944 11 R CB -0.045 30.282 30.300 0.044 0.000 0.857 11 R HN 0.603 nan 8.270 nan 0.000 0.435 12 R N -0.266 120.323 120.500 0.149 0.000 2.341 12 R HA -0.120 4.221 4.340 0.000 0.000 0.213 12 R C 2.089 178.515 176.300 0.210 0.000 1.082 12 R CA 0.843 57.057 56.100 0.190 0.000 1.017 12 R CB -0.099 30.347 30.300 0.243 0.000 0.860 12 R HN 0.112 nan 8.270 nan 0.000 0.473 13 R N 1.021 121.640 120.500 0.198 0.000 2.128 13 R HA 0.057 4.397 4.340 0.000 0.000 0.211 13 R C 1.886 178.241 176.300 0.091 0.000 1.067 13 R CA 0.995 57.190 56.100 0.159 0.000 1.010 13 R CB 0.023 30.392 30.300 0.115 0.000 0.922 13 R HN 0.016 nan 8.270 nan 0.000 0.457 14 R N 0.720 121.263 120.500 0.071 0.000 2.080 14 R HA -0.094 4.246 4.340 0.000 0.000 0.236 14 R C 1.855 178.187 176.300 0.052 0.000 1.137 14 R CA 1.959 58.093 56.100 0.056 0.000 0.943 14 R CB -0.423 29.906 30.300 0.050 0.000 0.846 14 R HN 0.374 nan 8.270 nan 0.000 0.431 15 E N 0.558 120.791 120.200 0.054 0.000 2.455 15 E HA -0.070 4.280 4.350 0.000 0.000 0.202 15 E C 0.500 177.124 176.600 0.040 0.000 1.045 15 E CA 0.481 56.907 56.400 0.044 0.000 0.872 15 E CB -0.058 29.668 29.700 0.043 0.000 0.792 15 E HN 0.422 nan 8.360 nan 0.000 0.542 16 A N 1.162 124.012 122.820 0.050 0.000 2.745 16 A HA -0.309 4.011 4.320 0.000 0.000 0.296 16 A C 1.159 178.760 177.584 0.028 0.000 1.500 16 A CA 1.428 53.490 52.037 0.042 0.000 0.766 16 A CB -1.711 17.308 19.000 0.033 0.000 1.030 16 A HN 0.416 nan 8.150 nan 0.000 0.489 17 R N -1.323 119.194 120.500 0.029 0.000 2.225 17 R HA 0.126 4.466 4.340 0.000 0.000 0.194 17 R C 0.082 176.363 176.300 -0.032 0.000 0.949 17 R CA 1.015 57.116 56.100 0.002 0.000 1.088 17 R CB 0.316 30.619 30.300 0.005 0.000 1.106 17 R HN 0.463 nan 8.270 nan 0.000 0.566 18 T N 1.323 115.851 114.554 -0.043 0.000 2.797 18 T HA 0.115 4.465 4.350 0.000 0.000 0.279 18 T C -1.022 173.594 174.700 -0.141 0.000 0.991 18 T CA -0.596 61.396 62.100 -0.179 0.000 0.979 18 T CB 2.078 70.686 68.868 -0.433 0.000 0.943 18 T HN -0.037 nan 8.240 nan 0.000 0.444 19 D N 2.226 122.541 120.400 -0.142 0.000 2.456 19 D HA 0.124 4.764 4.640 0.000 0.000 0.219 19 D C 0.184 176.434 176.300 -0.082 0.000 1.126 19 D CA -0.390 53.593 54.000 -0.028 0.000 0.890 19 D CB 0.402 41.201 40.800 -0.001 0.000 1.025 19 D HN 0.517 nan 8.370 nan 0.000 0.511 20 Y N 1.969 122.271 120.300 0.004 0.000 2.352 20 Y HA -0.139 4.411 4.550 0.000 0.000 0.292 20 Y C 2.359 178.204 175.900 -0.092 0.000 1.136 20 Y CA 0.908 58.975 58.100 -0.054 0.000 1.227 20 Y CB 0.057 38.460 38.460 -0.096 0.000 0.991 20 Y HN 0.607 nan 8.280 nan 0.000 0.545 21 H N -0.507 118.637 119.070 0.125 0.000 2.363 21 H HA -0.158 4.398 4.556 0.000 0.000 0.301 21 H C 2.100 177.450 175.328 0.036 0.000 1.074 21 H CA 1.716 57.808 56.048 0.072 0.000 1.354 21 H CB -0.087 29.706 29.762 0.052 0.000 1.397 21 H HN 0.431 nan 8.280 nan 0.000 0.516 22 Q N 1.047 120.924 119.800 0.127 0.000 2.119 22 Q HA -0.138 4.203 4.340 0.000 0.000 0.201 22 Q C 2.434 178.442 176.000 0.013 0.000 0.972 22 Q CA 0.994 56.832 55.803 0.057 0.000 0.847 22 Q CB 0.154 28.908 28.738 0.028 0.000 0.903 22 Q HN 0.233 nan 8.270 nan 0.000 0.433 23 R N 0.015 120.499 120.500 -0.027 0.000 2.105 23 R HA -0.179 4.162 4.340 0.000 0.000 0.239 23 R C 2.259 178.549 176.300 -0.018 0.000 1.135 23 R CA 1.327 57.390 56.100 -0.062 0.000 0.967 23 R CB -0.325 29.876 30.300 -0.164 0.000 0.861 23 R HN 0.341 nan 8.270 nan 0.000 0.442 24 L N 0.858 122.086 121.223 0.008 0.000 2.056 24 L HA -0.066 4.274 4.340 0.000 0.000 0.207 24 L C 2.081 178.964 176.870 0.022 0.000 1.078 24 L CA 1.792 56.642 54.840 0.017 0.000 0.749 24 L CB -0.451 41.617 42.059 0.015 0.000 0.901 24 L HN 0.059 nan 8.230 nan 0.000 0.433 25 R N -1.255 119.265 120.500 0.033 0.000 2.096 25 R HA -0.128 4.212 4.340 0.000 0.000 0.235 25 R C 2.083 178.394 176.300 0.019 0.000 1.127 25 R CA 1.225 57.344 56.100 0.031 0.000 0.968 25 R CB -0.481 29.844 30.300 0.041 0.000 0.861 25 R HN 0.258 nan 8.270 nan 0.000 0.440 26 L N 0.462 121.692 121.223 0.011 0.000 1.994 26 L HA -0.119 4.221 4.340 0.000 0.000 0.208 26 L C 1.868 178.740 176.870 0.002 0.000 1.071 26 L CA 1.689 56.531 54.840 0.004 0.000 0.745 26 L CB -0.678 41.376 42.059 -0.009 0.000 0.892 26 L HN 0.215 nan 8.230 nan 0.000 0.431 27 L N -0.835 120.388 121.223 0.000 0.000 2.450 27 L HA -0.189 4.151 4.340 0.000 0.000 0.224 27 L C 2.399 179.273 176.870 0.005 0.000 1.149 27 L CA 0.530 55.371 54.840 0.001 0.000 0.816 27 L CB -0.568 41.492 42.059 0.002 0.000 0.932 27 L HN 0.273 nan 8.230 nan 0.000 0.449 28 K N 0.207 120.612 120.400 0.008 0.000 2.097 28 K HA -0.146 4.174 4.320 0.000 0.000 0.206 28 K C 2.345 178.949 176.600 0.007 0.000 1.049 28 K CA 1.687 57.979 56.287 0.009 0.000 0.933 28 K CB -0.391 32.117 32.500 0.013 0.000 0.717 28 K HN 0.438 nan 8.250 nan 0.000 0.442 29 S N 0.114 115.818 115.700 0.007 0.000 2.419 29 S HA -0.115 4.355 4.470 0.000 0.000 0.235 29 S C 1.606 176.208 174.600 0.004 0.000 1.019 29 S CA 1.363 59.567 58.200 0.006 0.000 0.982 29 S CB -0.647 62.557 63.200 0.007 0.000 0.789 29 S HN 0.478 nan 8.310 nan 0.000 0.490 30 G N 0.837 109.639 108.800 0.003 0.000 2.160 30 G HA2 -0.269 3.691 3.960 0.000 0.000 0.251 30 G HA3 -0.269 3.691 3.960 0.000 0.000 0.251 30 G C -0.056 174.845 174.900 0.001 0.000 1.008 30 G CA 0.647 45.748 45.100 0.002 0.000 0.724 30 G HN 0.676 nan 8.290 nan 0.000 0.514 31 K N -0.149 120.252 120.400 0.001 0.000 2.258 31 K HA 0.589 4.909 4.320 0.000 0.000 0.236 31 K C -2.542 174.056 176.600 -0.002 0.000 1.008 31 K CA -2.200 54.088 56.287 0.000 0.000 0.869 31 K CB 1.434 33.936 32.500 0.003 0.000 1.171 31 K HN -0.040 nan 8.250 nan 0.000 0.447 32 P HA 0.169 nan 4.420 nan 0.000 0.274 32 P C -1.003 176.292 177.300 -0.008 0.000 1.231 32 P CA -0.268 62.828 63.100 -0.007 0.000 0.790 32 P CB 0.621 32.315 31.700 -0.009 0.000 0.951 33 R N 1.238 121.731 120.500 -0.012 0.000 2.428 33 R HA 0.441 4.781 4.340 0.000 0.000 0.294 33 R C -0.588 175.701 176.300 -0.018 0.000 1.000 33 R CA -0.959 55.133 56.100 -0.014 0.000 0.960 33 R CB 0.716 31.004 30.300 -0.020 0.000 1.076 33 R HN 0.338 nan 8.270 nan 0.000 0.475 34 L N 4.431 125.645 121.223 -0.017 0.000 2.353 34 L HA 0.224 4.564 4.340 0.000 0.000 0.269 34 L C -0.889 175.963 176.870 -0.030 0.000 1.085 34 L CA -0.343 54.482 54.840 -0.024 0.000 0.938 34 L CB 1.045 43.092 42.059 -0.020 0.000 1.312 34 L HN 0.295 nan 8.230 nan 0.000 0.429 35 V N 4.761 124.654 119.914 -0.035 0.000 2.425 35 V HA 0.377 4.497 4.120 0.000 0.000 0.276 35 V C 0.904 176.968 176.094 -0.050 0.000 1.017 35 V CA 0.201 62.476 62.300 -0.042 0.000 1.062 35 V CB 0.223 32.022 31.823 -0.040 0.000 0.997 35 V HN 0.862 nan 8.190 nan 0.000 0.476 36 A N 7.638 130.423 122.820 -0.058 0.000 2.277 36 A HA 0.799 5.119 4.320 0.000 0.000 0.318 36 A C -0.058 177.481 177.584 -0.074 0.000 1.339 36 A CA -0.730 51.265 52.037 -0.069 0.000 0.875 36 A CB 0.392 19.347 19.000 -0.076 0.000 1.158 36 A HN 0.658 nan 8.150 nan 0.000 0.514 37 R N 1.565 122.021 120.500 -0.072 0.000 2.854 37 R HA 0.675 5.016 4.340 0.000 0.000 0.271 37 R C -0.702 175.557 176.300 -0.070 0.000 0.996 37 R CA -0.499 55.561 56.100 -0.066 0.000 0.961 37 R CB 1.951 32.219 30.300 -0.053 0.000 1.182 37 R HN 0.799 nan 8.270 nan 0.000 0.479 38 K N -0.229 120.139 120.400 -0.054 0.000 2.433 38 K HA 0.621 4.941 4.320 0.000 0.000 0.252 38 K C -0.641 175.948 176.600 -0.019 0.000 1.015 38 K CA -0.737 55.524 56.287 -0.043 0.000 0.860 38 K CB 2.332 34.809 32.500 -0.039 0.000 1.359 38 K HN 0.477 nan 8.250 nan 0.000 0.452 39 S N -0.620 115.080 115.700 -0.001 0.000 2.607 39 S HA 0.234 4.704 4.470 0.000 0.000 0.273 39 S C 0.020 174.626 174.600 0.010 0.000 1.148 39 S CA -0.715 57.499 58.200 0.024 0.000 0.833 39 S CB 1.137 64.383 63.200 0.077 0.000 1.130 39 S HN 0.660 nan 8.310 nan 0.000 0.470 40 N N 1.650 120.355 118.700 0.008 0.000 2.149 40 N HA -0.060 4.680 4.740 0.000 0.000 0.188 40 N C 1.001 176.487 175.510 -0.040 0.000 1.019 40 N CA 1.401 54.446 53.050 -0.009 0.000 0.857 40 N CB -0.134 38.351 38.487 -0.004 0.000 0.997 40 N HN 0.555 nan 8.380 nan 0.000 0.426 41 K N -1.129 119.228 120.400 -0.072 0.000 2.348 41 K HA 0.125 4.445 4.320 0.000 0.000 0.194 41 K C 0.266 176.632 176.600 -0.391 0.000 1.052 41 K CA 0.264 56.414 56.287 -0.228 0.000 1.004 41 K CB 0.618 32.941 32.500 -0.295 0.000 0.873 41 K HN 0.225 nan 8.250 nan 0.000 0.523 42 H N -0.899 118.181 119.070 0.016 0.000 2.927 42 H HA 0.462 5.018 4.556 0.000 0.000 0.316 42 H C -1.036 174.217 175.328 -0.125 0.000 1.403 42 H CA -0.814 55.212 56.048 -0.038 0.000 1.288 42 H CB 2.014 31.773 29.762 -0.005 0.000 1.944 42 H HN -0.327 nan 8.280 nan 0.000 0.629 43 V N 1.295 121.165 119.914 -0.074 0.000 2.655 43 V HA 0.248 4.368 4.120 0.000 0.000 0.301 43 V C -0.399 175.531 176.094 -0.274 0.000 1.082 43 V CA -0.637 61.579 62.300 -0.139 0.000 0.899 43 V CB 2.623 34.402 31.823 -0.073 0.000 1.014 43 V HN 0.620 nan 8.190 nan 0.000 0.429 44 R N 3.836 124.191 120.500 -0.241 0.000 2.604 44 R HA 0.897 5.237 4.340 0.000 0.000 0.287 44 R C -0.668 175.563 176.300 -0.115 0.000 0.970 44 R CA -0.128 55.845 56.100 -0.213 0.000 0.946 44 R CB 1.943 32.144 30.300 -0.166 0.000 1.127 44 R HN 0.836 nan 8.270 nan 0.000 0.473 45 A N 3.881 126.649 122.820 -0.087 0.000 2.446 45 A HA 0.364 4.684 4.320 0.000 0.000 0.282 45 A C -1.353 176.201 177.584 -0.050 0.000 1.102 45 A CA -0.710 51.285 52.037 -0.070 0.000 0.737 45 A CB 1.371 20.322 19.000 -0.082 0.000 1.212 45 A HN 0.756 nan 8.150 nan 0.000 0.434 46 Q N 1.173 120.948 119.800 -0.042 0.000 2.348 46 Q HA 0.652 4.992 4.340 0.000 0.000 0.271 46 Q C -1.106 174.875 176.000 -0.031 0.000 1.067 46 Q CA -0.691 55.094 55.803 -0.031 0.000 0.839 46 Q CB 2.718 31.442 28.738 -0.023 0.000 1.354 46 Q HN 0.675 nan 8.270 nan 0.000 0.447 47 L N 2.560 123.767 121.223 -0.026 0.000 2.337 47 L HA 0.437 4.777 4.340 0.000 0.000 0.269 47 L C -1.043 175.816 176.870 -0.019 0.000 1.018 47 L CA -0.658 54.167 54.840 -0.024 0.000 0.876 47 L CB 1.233 43.278 42.059 -0.024 0.000 1.236 47 L HN 0.384 nan 8.230 nan 0.000 0.436 48 V N 1.831 121.734 119.914 -0.019 0.000 2.617 48 V HA 0.500 4.620 4.120 0.000 0.000 0.298 48 V C 0.365 176.451 176.094 -0.014 0.000 1.048 48 V CA -0.314 61.977 62.300 -0.016 0.000 0.964 48 V CB 1.880 33.691 31.823 -0.020 0.000 1.004 48 V HN 0.642 nan 8.190 nan 0.000 0.466 49 T N 2.964 117.512 114.554 -0.010 0.000 2.930 49 T HA 0.633 4.983 4.350 0.000 0.000 0.290 49 T C -0.984 173.712 174.700 -0.006 0.000 1.052 49 T CA -0.498 61.598 62.100 -0.008 0.000 1.017 49 T CB 1.392 70.256 68.868 -0.006 0.000 1.137 49 T HN 0.352 nan 8.240 nan 0.000 0.511 50 L N 2.154 123.375 121.223 -0.004 0.000 2.371 50 L HA 0.738 5.078 4.340 0.000 0.000 0.272 50 L C 0.635 177.505 176.870 0.000 0.000 1.124 50 L CA 0.496 55.335 54.840 -0.001 0.000 0.816 50 L CB 0.913 42.972 42.059 0.001 0.000 1.129 50 L HN 0.823 nan 8.230 nan 0.000 0.448 51 G N 2.999 111.801 108.800 0.003 0.000 2.672 51 G HA2 0.543 4.503 3.960 0.000 0.000 0.292 51 G HA3 0.543 4.503 3.960 0.000 0.000 0.292 51 G C -2.324 172.579 174.900 0.005 0.000 1.375 51 G CA -0.764 44.338 45.100 0.003 0.000 0.890 51 G HN 0.475 nan 8.290 nan 0.000 0.476 52 P HA -0.077 nan 4.420 nan 0.000 0.216 52 P C 0.914 178.219 177.300 0.007 0.000 1.150 52 P CA 1.094 64.197 63.100 0.005 0.000 0.843 52 P CB 0.320 32.022 31.700 0.004 0.000 0.787 53 N N -1.340 117.365 118.700 0.007 0.000 2.200 53 N HA 0.300 5.040 4.740 0.000 0.000 0.224 53 N C 0.750 176.267 175.510 0.011 0.000 1.179 53 N CA 0.576 53.632 53.050 0.009 0.000 0.877 53 N CB 1.612 40.103 38.487 0.007 0.000 1.072 53 N HN 0.162 nan 8.380 nan 0.000 0.519 54 G N 0.301 109.108 108.800 0.011 0.000 2.369 54 G HA2 -0.092 3.868 3.960 0.000 0.000 0.307 54 G HA3 -0.092 3.868 3.960 0.000 0.000 0.307 54 G C -1.936 172.968 174.900 0.007 0.000 1.327 54 G CA -0.864 44.243 45.100 0.012 0.000 0.963 54 G HN -0.060 nan 8.290 nan 0.000 0.590 55 D N 0.436 120.838 120.400 0.003 0.000 2.368 55 D HA 0.412 5.052 4.640 0.000 0.000 0.240 55 D C -0.521 175.777 176.300 -0.003 0.000 1.169 55 D CA 0.463 54.461 54.000 -0.003 0.000 0.906 55 D CB 0.978 41.773 40.800 -0.010 0.000 1.187 55 D HN 0.282 nan 8.370 nan 0.000 0.435 56 D N 0.533 120.931 120.400 -0.004 0.000 2.492 56 D HA 0.191 4.831 4.640 0.000 0.000 0.248 56 D C -0.564 175.732 176.300 -0.006 0.000 1.101 56 D CA -0.304 53.694 54.000 -0.004 0.000 0.840 56 D CB 1.563 42.362 40.800 -0.003 0.000 1.209 56 D HN 0.019 nan 8.370 nan 0.000 0.524 57 T N 2.920 117.470 114.554 -0.006 0.000 2.728 57 T HA 0.157 4.507 4.350 0.000 0.000 0.296 57 T C 1.412 176.108 174.700 -0.007 0.000 0.940 57 T CA -0.348 61.748 62.100 -0.008 0.000 1.013 57 T CB 0.876 69.740 68.868 -0.007 0.000 0.912 57 T HN 0.101 nan 8.240 nan 0.000 0.484 58 L N 2.623 123.841 121.223 -0.009 0.000 2.477 58 L HA 0.517 4.857 4.340 0.000 0.000 0.220 58 L C 1.093 177.958 176.870 -0.009 0.000 1.106 58 L CA 0.397 55.232 54.840 -0.008 0.000 0.851 58 L CB -0.295 41.759 42.059 -0.008 0.000 0.994 58 L HN 0.753 nan 8.230 nan 0.000 0.462 59 A N -1.379 121.434 122.820 -0.012 0.000 2.577 59 A HA 0.724 5.044 4.320 0.000 0.000 0.297 59 A C -0.510 177.064 177.584 -0.017 0.000 1.060 59 A CA 0.019 52.048 52.037 -0.014 0.000 0.697 59 A CB 1.104 20.093 19.000 -0.019 0.000 1.281 59 A HN 0.009 nan 8.150 nan 0.000 0.402 60 S N 0.102 115.794 115.700 -0.013 0.000 2.671 60 S HA 1.003 5.473 4.470 0.000 0.000 0.277 60 S C -0.611 173.982 174.600 -0.012 0.000 1.165 60 S CA -0.220 57.972 58.200 -0.013 0.000 0.822 60 S CB 1.620 64.821 63.200 0.000 0.000 1.150 60 S HN 2.589 nan 8.310 nan 0.000 0.479 61 A N 1.022 123.836 122.820 -0.011 0.000 2.532 61 A HA 0.678 4.998 4.320 0.000 0.000 0.296 61 A C -1.507 176.085 177.584 0.013 0.000 1.058 61 A CA -0.511 51.521 52.037 -0.008 0.000 0.729 61 A CB 1.085 20.049 19.000 -0.059 0.000 1.285 61 A HN 0.961 nan 8.150 nan 0.000 0.396 62 H N 1.907 120.943 119.070 -0.058 0.000 2.524 62 H HA 0.446 5.002 4.556 0.000 0.000 0.353 62 H C 1.322 176.611 175.328 -0.065 0.000 1.136 62 H CA 0.334 56.339 56.048 -0.071 0.000 1.193 62 H CB 2.315 32.017 29.762 -0.101 0.000 1.558 62 H HN 0.801 nan 8.280 nan 0.000 0.515 63 S N 2.187 117.848 115.700 -0.065 0.000 2.440 63 S HA -0.212 4.258 4.470 0.000 0.000 0.238 63 S C 1.952 176.702 174.600 0.249 0.000 1.010 63 S CA 1.341 59.586 58.200 0.074 0.000 0.972 63 S CB -0.301 62.964 63.200 0.108 0.000 0.774 63 S HN 0.627 nan 8.310 nan 0.000 0.501 64 S N 3.243 119.159 115.700 0.360 0.000 2.345 64 S HA -0.153 4.317 4.470 0.000 0.000 0.219 64 S C 1.460 176.133 174.600 0.120 0.000 1.031 64 S CA 0.921 59.206 58.200 0.142 0.000 0.984 64 S CB -0.969 62.050 63.200 -0.301 0.000 0.874 64 S HN 0.773 nan 8.310 nan 0.000 0.451 65 D N 1.040 121.492 120.400 0.088 0.000 2.395 65 D HA 0.037 4.677 4.640 0.000 0.000 0.250 65 D C 1.298 177.720 176.300 0.204 0.000 1.203 65 D CA -0.071 53.997 54.000 0.112 0.000 0.872 65 D CB 0.085 40.939 40.800 0.090 0.000 0.941 65 D HN 0.353 nan 8.370 nan 0.000 0.504 66 L N 0.966 122.293 121.223 0.172 0.000 2.168 66 L HA 0.204 4.544 4.340 0.000 0.000 0.203 66 L C 2.472 179.527 176.870 0.308 0.000 1.078 66 L CA 1.108 56.031 54.840 0.138 0.000 0.780 66 L CB -0.677 41.303 42.059 -0.131 0.000 0.939 66 L HN 0.104 nan 8.230 nan 0.000 0.451 67 A N -0.733 122.279 122.820 0.320 0.000 1.986 67 A HA -0.300 4.020 4.320 0.000 0.000 0.220 67 A C 2.203 179.914 177.584 0.212 0.000 1.171 67 A CA 1.808 54.033 52.037 0.313 0.000 0.640 67 A CB -0.779 18.352 19.000 0.218 0.000 0.811 67 A HN 0.589 nan 8.150 nan 0.000 0.451 68 E N -1.748 118.545 120.200 0.156 0.000 2.394 68 E HA -0.225 4.125 4.350 0.000 0.000 0.202 68 E C 0.359 176.828 176.600 -0.219 0.000 1.029 68 E CA 1.194 57.573 56.400 -0.036 0.000 0.855 68 E CB -0.146 29.509 29.700 -0.075 0.000 0.770 68 E HN 0.819 nan 8.360 nan 0.000 0.527 69 Y N -1.597 118.760 120.300 0.094 0.000 2.612 69 Y HA 0.344 4.894 4.550 0.000 0.000 0.250 69 Y C 1.066 177.055 175.900 0.148 0.000 1.175 69 Y CA 0.193 58.350 58.100 0.096 0.000 1.205 69 Y CB 1.682 40.183 38.460 0.069 0.000 1.201 69 Y HN 0.111 nan 8.280 nan 0.000 0.532 70 G N -1.032 107.937 108.800 0.282 0.000 2.143 70 G HA2 -0.234 3.726 3.960 0.000 0.000 0.175 70 G HA3 -0.234 3.726 3.960 0.000 0.000 0.175 70 G C -0.226 174.933 174.900 0.433 0.000 1.004 70 G CA -0.638 44.639 45.100 0.295 0.000 0.671 70 G HN 0.349 nan 8.290 nan 0.000 0.512 71 W N 1.190 122.559 121.300 0.115 0.000 2.311 71 W HA 0.580 5.240 4.660 0.000 0.000 0.310 71 W C 0.467 176.966 176.519 -0.033 0.000 1.274 71 W CA -0.065 57.263 57.345 -0.029 0.000 1.215 71 W CB 0.928 30.363 29.460 -0.041 0.000 1.227 71 W HN 0.271 nan 8.180 nan 0.000 0.523 72 E N 3.892 123.767 120.200 -0.541 0.000 2.693 72 E HA 0.296 4.646 4.350 0.000 0.000 0.214 72 E C -0.278 175.623 176.600 -1.165 0.000 0.990 72 E CA -0.039 56.050 56.400 -0.518 0.000 1.047 72 E CB 0.429 30.012 29.700 -0.194 0.000 1.039 72 E HN 0.376 nan 8.360 nan 0.000 0.475 73 A N 0.891 122.746 122.820 -1.608 0.000 2.347 73 A HA 0.726 5.046 4.320 0.000 0.000 0.301 73 A C -2.629 174.634 177.584 -0.536 0.000 1.163 73 A CA -1.530 49.717 52.037 -1.317 0.000 0.860 73 A CB 0.602 18.788 19.000 -1.356 0.000 1.367 73 A HN 0.012 nan 8.150 nan 0.000 0.461 74 P HA 0.143 nan 4.420 nan 0.000 0.271 74 P C 0.468 177.884 177.300 0.193 0.000 1.238 74 P CA 0.672 63.712 63.100 -0.100 0.000 0.794 74 P CB 0.411 31.995 31.700 -0.193 0.000 0.959 75 T N -4.112 110.512 114.554 0.117 0.000 3.231 75 T HA 0.328 4.678 4.350 0.000 0.000 0.292 75 T C 0.937 175.675 174.700 0.063 0.000 1.001 75 T CA -0.134 62.078 62.100 0.186 0.000 0.920 75 T CB -0.478 68.533 68.868 0.239 0.000 1.140 75 T HN 0.420 nan 8.240 nan 0.000 0.525 76 G N 1.995 110.810 108.800 0.025 0.000 4.222 76 G HA2 0.446 4.406 3.960 0.000 0.000 0.301 76 G HA3 0.446 4.406 3.960 0.000 0.000 0.301 76 G C -0.232 174.701 174.900 0.055 0.000 1.171 76 G CA -0.784 44.321 45.100 0.009 0.000 0.937 76 G HN 0.614 nan 8.290 nan 0.000 0.557 77 N N -1.547 117.213 118.700 0.100 0.000 2.966 77 N HA 0.449 5.189 4.740 0.000 0.000 0.314 77 N C 1.311 176.894 175.510 0.121 0.000 1.397 77 N CA -1.064 52.064 53.050 0.130 0.000 0.776 77 N CB 0.685 39.277 38.487 0.175 0.000 1.576 77 N HN -0.255 nan 8.380 nan 0.000 0.592 78 M N -0.808 118.877 119.600 0.142 0.000 2.065 78 M HA -0.009 4.471 4.480 0.000 0.000 0.259 78 M C -0.893 175.446 176.300 0.065 0.000 1.069 78 M CA 1.818 57.173 55.300 0.093 0.000 1.110 78 M CB -2.285 30.355 32.600 0.066 0.000 1.328 78 M HN 0.475 nan 8.290 nan 0.000 0.405 79 P HA -0.084 nan 4.420 nan 0.000 0.216 79 P C 1.892 179.271 177.300 0.131 0.000 1.150 79 P CA 1.362 64.435 63.100 -0.045 0.000 0.837 79 P CB -0.043 31.652 31.700 -0.008 0.000 0.786 80 S N -0.964 114.781 115.700 0.076 0.000 2.348 80 S HA -0.183 4.287 4.470 0.000 0.000 0.221 80 S C 1.957 176.529 174.600 -0.047 0.000 1.033 80 S CA 1.450 59.597 58.200 -0.088 0.000 1.010 80 S CB -1.103 62.126 63.200 0.048 0.000 0.891 80 S HN 0.064 nan 8.310 nan 0.000 0.442 81 A N 0.590 123.430 122.820 0.033 0.000 1.849 81 A HA -0.173 4.147 4.320 0.000 0.000 0.217 81 A C 1.974 179.593 177.584 0.059 0.000 1.202 81 A CA 2.100 54.154 52.037 0.028 0.000 0.629 81 A CB -1.574 17.454 19.000 0.046 0.000 0.834 81 A HN 0.752 nan 8.150 nan 0.000 0.447 82 Y N 0.588 120.912 120.300 0.041 0.000 2.040 82 Y HA -0.303 4.247 4.550 0.000 0.000 0.275 82 Y C 2.098 178.025 175.900 0.045 0.000 1.171 82 Y CA 2.311 60.472 58.100 0.102 0.000 1.123 82 Y CB -0.418 38.191 38.460 0.248 0.000 0.963 82 Y HN 0.254 nan 8.280 nan 0.000 0.493 83 L N -0.756 120.653 121.223 0.310 0.000 2.012 83 L HA -0.299 4.041 4.340 0.000 0.000 0.210 83 L C 2.391 179.181 176.870 -0.134 0.000 1.073 83 L CA 2.046 56.916 54.840 0.051 0.000 0.748 83 L CB -1.136 40.822 42.059 -0.169 0.000 0.891 83 L HN 0.264 nan 8.230 nan 0.000 0.431 84 T N -0.350 114.118 114.554 -0.142 0.000 2.759 84 T HA -0.144 4.206 4.350 0.000 0.000 0.269 84 T C 1.837 176.448 174.700 -0.147 0.000 1.042 84 T CA 1.308 63.320 62.100 -0.146 0.000 1.140 84 T CB -0.606 68.188 68.868 -0.124 0.000 0.864 84 T HN 0.596 nan 8.240 nan 0.000 0.455 85 G N 1.396 110.097 108.800 -0.164 0.000 2.421 85 G HA2 -0.137 3.823 3.960 0.000 0.000 0.216 85 G HA3 -0.137 3.823 3.960 0.000 0.000 0.216 85 G C 1.507 176.270 174.900 -0.229 0.000 1.171 85 G CA 0.763 45.747 45.100 -0.194 0.000 0.775 85 G HN 0.436 nan 8.290 nan 0.000 0.543 86 L N 0.105 121.149 121.223 -0.298 0.000 2.056 86 L HA 0.104 4.444 4.340 0.000 0.000 0.207 86 L C 2.491 179.254 176.870 -0.178 0.000 1.078 86 L CA 1.452 56.142 54.840 -0.249 0.000 0.749 86 L CB -0.563 41.365 42.059 -0.218 0.000 0.901 86 L HN 0.189 nan 8.230 nan 0.000 0.433 87 L N 0.226 121.336 121.223 -0.190 0.000 1.970 87 L HA -0.109 4.231 4.340 0.000 0.000 0.212 87 L C 2.552 179.338 176.870 -0.141 0.000 1.071 87 L CA 2.306 57.024 54.840 -0.203 0.000 0.751 87 L CB -1.362 40.549 42.059 -0.247 0.000 0.889 87 L HN 0.282 nan 8.230 nan 0.000 0.432 88 A N -0.511 122.237 122.820 -0.120 0.000 1.908 88 A HA -0.113 4.207 4.320 0.000 0.000 0.218 88 A C 2.353 179.887 177.584 -0.083 0.000 1.181 88 A CA 1.721 53.707 52.037 -0.086 0.000 0.627 88 A CB -1.687 17.265 19.000 -0.079 0.000 0.818 88 A HN 0.584 nan 8.150 nan 0.000 0.445 89 G N -0.075 108.663 108.800 -0.103 0.000 2.440 89 G HA2 -0.209 3.751 3.960 0.000 0.000 0.218 89 G HA3 -0.209 3.751 3.960 0.000 0.000 0.218 89 G C 1.558 176.414 174.900 -0.074 0.000 1.154 89 G CA 1.173 46.217 45.100 -0.093 0.000 0.767 89 G HN 0.459 nan 8.290 nan 0.000 0.552 90 L N -0.431 120.743 121.223 -0.081 0.000 2.005 90 L HA -0.021 4.320 4.340 0.000 0.000 0.207 90 L C 3.131 179.974 176.870 -0.045 0.000 1.072 90 L CA 1.179 55.982 54.840 -0.062 0.000 0.744 90 L CB -0.465 41.549 42.059 -0.074 0.000 0.895 90 L HN 0.101 nan 8.230 nan 0.000 0.433 91 R N 0.136 120.608 120.500 -0.046 0.000 2.117 91 R HA -0.192 4.148 4.340 0.000 0.000 0.243 91 R C 2.432 178.717 176.300 -0.023 0.000 1.143 91 R CA 1.365 57.450 56.100 -0.026 0.000 0.968 91 R CB -0.616 29.671 30.300 -0.022 0.000 0.863 91 R HN 0.414 nan 8.270 nan 0.000 0.444 92 A N 1.041 123.842 122.820 -0.032 0.000 1.851 92 A HA -0.234 4.086 4.320 0.000 0.000 0.216 92 A C 2.071 179.642 177.584 -0.023 0.000 1.195 92 A CA 1.284 53.304 52.037 -0.028 0.000 0.622 92 A CB -0.477 18.501 19.000 -0.036 0.000 0.831 92 A HN 0.224 nan 8.150 nan 0.000 0.444 93 Q N -0.574 119.210 119.800 -0.026 0.000 2.096 93 Q HA -0.221 4.119 4.340 0.000 0.000 0.208 93 Q C 1.981 177.972 176.000 -0.014 0.000 0.993 93 Q CA 1.722 57.513 55.803 -0.021 0.000 0.862 93 Q CB -0.483 28.240 28.738 -0.024 0.000 0.915 93 Q HN 0.644 nan 8.270 nan 0.000 0.416 94 E N 0.156 120.349 120.200 -0.012 0.000 2.171 94 E HA -0.138 4.212 4.350 0.000 0.000 0.197 94 E C 1.624 178.221 176.600 -0.005 0.000 0.997 94 E CA 1.109 57.505 56.400 -0.006 0.000 0.810 94 E CB -0.165 29.534 29.700 -0.002 0.000 0.738 94 E HN 0.346 nan 8.360 nan 0.000 0.467 95 A N -0.386 122.429 122.820 -0.007 0.000 2.235 95 A HA 0.224 4.544 4.320 0.000 0.000 0.208 95 A C 1.643 179.223 177.584 -0.006 0.000 1.172 95 A CA 1.155 53.188 52.037 -0.006 0.000 0.786 95 A CB -0.222 18.774 19.000 -0.008 0.000 0.804 95 A HN 0.281 nan 8.150 nan 0.000 0.479 96 G N -1.757 107.039 108.800 -0.007 0.000 2.141 96 G HA2 -0.186 3.774 3.960 0.000 0.000 0.242 96 G HA3 -0.186 3.774 3.960 0.000 0.000 0.242 96 G C 0.103 174.998 174.900 -0.008 0.000 0.982 96 G CA 0.109 45.205 45.100 -0.007 0.000 0.662 96 G HN 0.767 nan 8.290 nan 0.000 0.527 97 V N 0.615 120.523 119.914 -0.010 0.000 2.498 97 V HA 0.415 4.535 4.120 0.000 0.000 0.279 97 V C 1.091 177.177 176.094 -0.013 0.000 1.048 97 V CA 0.332 62.625 62.300 -0.012 0.000 0.967 97 V CB 1.498 33.313 31.823 -0.014 0.000 0.988 97 V HN 0.442 nan 8.190 nan 0.000 0.473 98 E N 2.937 123.131 120.200 -0.010 0.000 2.399 98 E HA 0.145 4.495 4.350 0.000 0.000 0.205 98 E C 0.201 176.796 176.600 -0.008 0.000 0.906 98 E CA 0.110 56.504 56.400 -0.010 0.000 0.998 98 E CB 0.985 30.680 29.700 -0.007 0.000 1.002 98 E HN 0.916 nan 8.360 nan 0.000 0.501 99 E N 0.299 120.496 120.200 -0.006 0.000 2.390 99 E HA 0.760 5.110 4.350 0.000 0.000 0.277 99 E C -1.278 175.321 176.600 -0.002 0.000 0.939 99 E CA -1.119 55.280 56.400 -0.002 0.000 0.769 99 E CB 2.434 32.136 29.700 0.004 0.000 1.251 99 E HN 0.002 nan 8.360 nan 0.000 0.450 100 A N 1.052 123.873 122.820 0.002 0.000 2.599 100 A HA 0.623 4.943 4.320 0.000 0.000 0.290 100 A C -1.509 176.083 177.584 0.013 0.000 1.101 100 A CA -0.695 51.343 52.037 0.002 0.000 0.674 100 A CB 1.647 20.642 19.000 -0.007 0.000 1.277 100 A HN 0.366 nan 8.150 nan 0.000 0.419 101 V N 0.702 120.623 119.914 0.012 0.000 2.628 101 V HA 0.519 4.639 4.120 0.000 0.000 0.306 101 V C -0.464 175.643 176.094 0.022 0.000 1.045 101 V CA -0.642 61.672 62.300 0.023 0.000 0.905 101 V CB 1.588 33.423 31.823 0.019 0.000 0.997 101 V HN 0.885 nan 8.190 nan 0.000 0.436 102 L N 3.760 125.008 121.223 0.041 0.000 2.369 102 L HA 0.391 4.731 4.340 0.000 0.000 0.279 102 L C -0.107 176.776 176.870 0.020 0.000 1.108 102 L CA 0.610 55.473 54.840 0.040 0.000 0.852 102 L CB 0.251 42.364 42.059 0.091 0.000 1.169 102 L HN 0.713 nan 8.230 nan 0.000 0.452 103 D N 5.480 125.876 120.400 -0.007 0.000 2.373 103 D HA 0.174 4.814 4.640 0.000 0.000 0.227 103 D C 0.606 176.879 176.300 -0.045 0.000 1.091 103 D CA -0.293 53.693 54.000 -0.025 0.000 0.840 103 D CB 0.940 41.720 40.800 -0.034 0.000 1.060 103 D HN 0.665 nan 8.370 nan 0.000 0.502 104 I N 1.332 121.868 120.570 -0.057 0.000 3.914 104 I HA 0.398 4.568 4.170 0.000 0.000 0.333 104 I C 1.067 177.135 176.117 -0.081 0.000 1.449 104 I CA -0.415 60.830 61.300 -0.093 0.000 1.135 104 I CB 0.107 38.016 38.000 -0.152 0.000 1.073 104 I HN 0.432 nan 8.210 nan 0.000 0.401 105 G N 2.858 111.619 108.800 -0.065 0.000 2.627 105 G HA2 -0.349 3.611 3.960 0.000 0.000 0.312 105 G HA3 -0.349 3.611 3.960 0.000 0.000 0.312 105 G C 0.438 175.305 174.900 -0.054 0.000 1.299 105 G CA 0.731 45.794 45.100 -0.062 0.000 0.989 105 G HN 0.431 nan 8.290 nan 0.000 0.547 106 L N 1.416 122.610 121.223 -0.047 0.000 2.627 106 L HA 0.168 4.508 4.340 0.000 0.000 0.233 106 L C 1.320 178.165 176.870 -0.042 0.000 1.144 106 L CA -0.046 54.773 54.840 -0.035 0.000 0.892 106 L CB -0.784 41.260 42.059 -0.024 0.000 1.039 106 L HN 0.341 nan 8.230 nan 0.000 0.442 107 N N -0.888 117.775 118.700 -0.062 0.000 2.381 107 N HA 0.145 4.885 4.740 0.000 0.000 0.254 107 N C -0.145 175.315 175.510 -0.084 0.000 1.264 107 N CA -0.080 52.922 53.050 -0.079 0.000 0.942 107 N CB 0.672 39.091 38.487 -0.113 0.000 1.190 107 N HN -0.050 nan 8.380 nan 0.000 0.495 108 S N 0.796 116.443 115.700 -0.089 0.000 2.508 108 S HA 0.277 4.747 4.470 0.000 0.000 0.284 108 S C -2.115 172.412 174.600 -0.121 0.000 1.192 108 S CA -1.029 57.127 58.200 -0.072 0.000 1.070 108 S CB 1.504 64.680 63.200 -0.040 0.000 1.004 108 S HN 0.424 nan 8.310 nan 0.000 0.493 109 P HA 0.081 nan 4.420 nan 0.000 0.285 109 P C -0.380 177.025 177.300 0.175 0.000 1.521 109 P CA 0.097 63.199 63.100 0.004 0.000 0.792 109 P CB -0.752 31.034 31.700 0.143 0.000 1.613 110 T N 2.387 116.975 114.554 0.057 0.000 2.902 110 T HA 0.112 4.463 4.350 0.000 0.000 0.301 110 T C -2.217 172.653 174.700 0.283 0.000 1.012 110 T CA -0.815 61.361 62.100 0.125 0.000 1.151 110 T CB -0.195 68.697 68.868 0.039 0.000 0.946 110 T HN 0.023 nan 8.240 nan 0.000 0.542 111 P HA 0.170 nan 4.420 nan 0.000 0.266 111 P C 1.016 178.429 177.300 0.188 0.000 1.195 111 P CA 0.675 63.905 63.100 0.217 0.000 0.768 111 P CB 0.273 32.023 31.700 0.084 0.000 0.838 112 G N 1.590 110.518 108.800 0.213 0.000 2.166 112 G HA2 -0.263 3.697 3.960 0.000 0.000 0.260 112 G HA3 -0.263 3.697 3.960 0.000 0.000 0.260 112 G C 0.447 175.423 174.900 0.126 0.000 0.986 112 G CA 0.177 45.358 45.100 0.135 0.000 0.683 112 G HN 0.563 nan 8.290 nan 0.000 0.527 113 S N -0.641 115.173 115.700 0.189 0.000 2.600 113 S HA 0.344 4.814 4.470 0.000 0.000 0.265 113 S C 1.624 176.242 174.600 0.029 0.000 1.325 113 S CA 0.166 58.390 58.200 0.039 0.000 1.002 113 S CB 1.160 64.306 63.200 -0.089 0.000 0.921 113 S HN 0.429 nan 8.310 nan 0.000 0.554 114 K N 0.831 121.220 120.400 -0.017 0.000 2.147 114 K HA -0.117 4.203 4.320 0.000 0.000 0.205 114 K C 2.012 178.596 176.600 -0.026 0.000 1.049 114 K CA 1.400 57.686 56.287 -0.001 0.000 0.936 114 K CB -0.570 31.925 32.500 -0.009 0.000 0.722 114 K HN 0.592 nan 8.250 nan 0.000 0.446 115 V N -1.414 118.425 119.914 -0.125 0.000 2.407 115 V HA -0.209 3.911 4.120 0.000 0.000 0.248 115 V C 1.931 177.978 176.094 -0.079 0.000 1.055 115 V CA 1.460 63.661 62.300 -0.166 0.000 1.049 115 V CB -0.988 30.652 31.823 -0.305 0.000 0.662 115 V HN 0.153 nan 8.190 nan 0.000 0.455 116 F N 1.087 121.041 119.950 0.006 0.000 2.259 116 F HA 0.137 4.664 4.527 0.000 0.000 0.298 116 F C 2.751 178.568 175.800 0.027 0.000 1.088 116 F CA 0.826 58.835 58.000 0.015 0.000 1.358 116 F CB -0.328 38.687 39.000 0.026 0.000 1.040 116 F HN 0.245 nan 8.300 nan 0.000 0.505 117 A N 0.939 123.893 122.820 0.223 0.000 1.877 117 A HA -0.170 4.151 4.320 0.000 0.000 0.216 117 A C 2.107 179.754 177.584 0.105 0.000 1.186 117 A CA 1.456 53.617 52.037 0.206 0.000 0.620 117 A CB -1.037 18.073 19.000 0.182 0.000 0.822 117 A HN 0.367 nan 8.150 nan 0.000 0.443 118 I N -0.379 120.215 120.570 0.039 0.000 2.194 118 I HA -0.349 3.822 4.170 0.000 0.000 0.246 118 I C 2.837 178.913 176.117 -0.068 0.000 1.093 118 I CA 2.020 63.293 61.300 -0.045 0.000 1.355 118 I CB -0.442 37.529 38.000 -0.049 0.000 1.046 118 I HN 0.590 nan 8.210 nan 0.000 0.413 119 Q N 1.101 120.908 119.800 0.011 0.000 2.119 119 Q HA -0.260 4.080 4.340 0.000 0.000 0.201 119 Q C 2.134 178.095 176.000 -0.066 0.000 0.972 119 Q CA 1.648 57.455 55.803 0.006 0.000 0.847 119 Q CB -0.034 28.779 28.738 0.126 0.000 0.903 119 Q HN 0.492 nan 8.270 nan 0.000 0.433 120 E N -0.765 119.417 120.200 -0.030 0.000 2.077 120 E HA -0.160 4.190 4.350 0.000 0.000 0.193 120 E C 1.845 178.303 176.600 -0.236 0.000 0.989 120 E CA 1.038 57.406 56.400 -0.053 0.000 0.800 120 E CB -0.249 29.549 29.700 0.164 0.000 0.746 120 E HN 0.566 nan 8.360 nan 0.000 0.452 121 G N 0.800 109.276 108.800 -0.540 0.000 2.421 121 G HA2 -0.289 3.671 3.960 0.000 0.000 0.216 121 G HA3 -0.289 3.671 3.960 0.000 0.000 0.216 121 G C 1.648 176.296 174.900 -0.421 0.000 1.171 121 G CA 1.049 45.590 45.100 -0.932 0.000 0.775 121 G HN 0.404 nan 8.290 nan 0.000 0.543 122 A N 0.899 123.555 122.820 -0.273 0.000 1.883 122 A HA -0.045 4.275 4.320 0.000 0.000 0.217 122 A C 2.426 179.922 177.584 -0.148 0.000 1.186 122 A CA 1.533 53.467 52.037 -0.173 0.000 0.624 122 A CB -0.429 18.498 19.000 -0.121 0.000 0.822 122 A HN 0.403 nan 8.150 nan 0.000 0.444 123 I N -0.133 120.341 120.570 -0.160 0.000 2.163 123 I HA -0.270 3.900 4.170 0.000 0.000 0.243 123 I C 1.900 177.943 176.117 -0.123 0.000 1.085 123 I CA 1.682 62.890 61.300 -0.152 0.000 1.347 123 I CB -0.619 37.236 38.000 -0.242 0.000 1.044 123 I HN 0.266 nan 8.210 nan 0.000 0.408 124 D N 1.150 121.476 120.400 -0.123 0.000 2.178 124 D HA -0.143 4.497 4.640 0.000 0.000 0.201 124 D C 2.218 178.481 176.300 -0.062 0.000 0.980 124 D CA 1.476 55.435 54.000 -0.069 0.000 0.842 124 D CB -0.122 40.680 40.800 0.003 0.000 0.948 124 D HN 0.368 nan 8.370 nan 0.000 0.472 125 A N -0.129 122.636 122.820 -0.091 0.000 2.076 125 A HA 0.113 4.433 4.320 0.000 0.000 0.220 125 A C 1.933 179.484 177.584 -0.055 0.000 1.160 125 A CA 2.084 54.076 52.037 -0.075 0.000 0.653 125 A CB -0.212 18.730 19.000 -0.097 0.000 0.801 125 A HN 0.359 nan 8.150 nan 0.000 0.455 126 G N -3.125 105.641 108.800 -0.057 0.000 2.260 126 G HA2 -0.081 3.879 3.960 0.000 0.000 0.179 126 G HA3 -0.081 3.879 3.960 0.000 0.000 0.179 126 G C -0.099 174.778 174.900 -0.039 0.000 1.002 126 G CA -0.037 45.038 45.100 -0.041 0.000 0.677 126 G HN 0.380 nan 8.290 nan 0.000 0.486 127 L N 2.441 123.634 121.223 -0.049 0.000 2.416 127 L HA 0.412 4.752 4.340 0.000 0.000 0.272 127 L C 0.045 176.896 176.870 -0.031 0.000 1.161 127 L CA -0.196 54.620 54.840 -0.040 0.000 0.845 127 L CB 0.884 42.913 42.059 -0.048 0.000 1.119 127 L HN 0.142 nan 8.230 nan 0.000 0.464 128 D N 5.554 125.947 120.400 -0.011 0.000 2.365 128 D HA 0.314 4.954 4.640 0.000 0.000 0.237 128 D C -0.600 175.716 176.300 0.027 0.000 1.190 128 D CA 0.055 54.062 54.000 0.011 0.000 0.867 128 D CB 0.415 41.222 40.800 0.013 0.000 1.050 128 D HN 0.307 nan 8.370 nan 0.000 0.491 129 I N 3.957 124.560 120.570 0.056 0.000 2.533 129 I HA 0.225 4.395 4.170 0.000 0.000 0.290 129 I C -2.369 173.866 176.117 0.197 0.000 1.056 129 I CA -2.301 59.050 61.300 0.084 0.000 1.057 129 I CB 2.474 40.500 38.000 0.043 0.000 1.240 129 I HN -0.006 nan 8.210 nan 0.000 0.423 130 P HA 0.073 nan 4.420 nan 0.000 0.265 130 P C -1.027 176.340 177.300 0.113 0.000 1.222 130 P CA 0.558 63.702 63.100 0.072 0.000 0.767 130 P CB 0.086 31.802 31.700 0.028 0.000 0.801 131 H N 1.736 120.793 119.070 -0.022 0.000 3.038 131 H HA 0.543 5.099 4.556 0.000 0.000 0.289 131 H C -1.324 173.961 175.328 -0.071 0.000 1.510 131 H CA -0.902 55.121 56.048 -0.043 0.000 1.227 131 H CB 1.415 31.151 29.762 -0.044 0.000 1.880 131 H HN 0.166 nan 8.280 nan 0.000 0.594 132 N N 0.545 119.212 118.700 -0.055 0.000 2.558 132 N HA 0.060 4.800 4.740 0.000 0.000 0.285 132 N C -0.326 175.155 175.510 -0.048 0.000 1.112 132 N CA -0.262 52.712 53.050 -0.127 0.000 0.857 132 N CB 1.542 39.942 38.487 -0.145 0.000 1.376 132 N HN 0.520 nan 8.380 nan 0.000 0.526 133 D N 1.241 121.660 120.400 0.032 0.000 2.172 133 D HA -0.218 4.423 4.640 0.000 0.000 0.196 133 D C 0.308 176.589 176.300 -0.032 0.000 0.999 133 D CA 1.674 55.698 54.000 0.040 0.000 0.856 133 D CB 0.151 40.977 40.800 0.044 0.000 0.934 133 D HN 0.748 nan 8.370 nan 0.000 0.453 134 D N -0.392 119.973 120.400 -0.057 0.000 2.519 134 D HA 0.018 4.658 4.640 0.000 0.000 0.238 134 D C 0.895 177.139 176.300 -0.094 0.000 1.192 134 D CA -0.109 53.856 54.000 -0.057 0.000 0.835 134 D CB 0.516 41.291 40.800 -0.041 0.000 0.975 134 D HN 0.004 nan 8.370 nan 0.000 0.490 135 V N -0.226 119.582 119.914 -0.176 0.000 3.502 135 V HA 0.263 4.383 4.120 0.000 0.000 0.288 135 V C 0.111 176.038 176.094 -0.278 0.000 1.461 135 V CA -0.146 61.984 62.300 -0.283 0.000 1.029 135 V CB 0.025 31.521 31.823 -0.545 0.000 0.843 135 V HN 0.239 nan 8.190 nan 0.000 0.438 136 L N 1.082 122.207 121.223 -0.163 0.000 2.399 136 L HA 0.723 5.063 4.340 0.000 0.000 0.265 136 L C 0.787 177.682 176.870 0.042 0.000 1.089 136 L CA -0.100 54.724 54.840 -0.026 0.000 0.802 136 L CB 0.841 42.905 42.059 0.008 0.000 1.180 136 L HN 0.161 nan 8.230 nan 0.000 0.454 137 A N 0.759 123.634 122.820 0.091 0.000 2.386 137 A HA 0.086 4.406 4.320 0.000 0.000 0.246 137 A C 0.412 178.056 177.584 0.100 0.000 1.089 137 A CA -0.307 51.770 52.037 0.068 0.000 0.790 137 A CB 0.047 19.073 19.000 0.044 0.000 1.042 137 A HN 0.874 nan 8.150 nan 0.000 0.497 138 D N 0.502 120.951 120.400 0.081 0.000 3.038 138 D HA -0.074 4.566 4.640 0.000 0.000 0.243 138 D C 0.891 177.339 176.300 0.246 0.000 1.245 138 D CA -0.174 53.902 54.000 0.127 0.000 0.871 138 D CB -0.527 40.319 40.800 0.078 0.000 1.089 138 D HN 0.819 nan 8.370 nan 0.000 0.464 139 W N 0.301 121.590 121.300 -0.018 0.000 0.900 139 W HA -0.467 4.193 4.660 0.000 0.000 0.229 139 W C 1.083 177.566 176.519 -0.060 0.000 1.073 139 W CA 1.585 58.913 57.345 -0.027 0.000 1.115 139 W CB -1.086 28.375 29.460 0.002 0.000 1.738 139 W HN 0.210 nan 8.180 nan 0.000 0.519 140 Q N 0.281 120.049 119.800 -0.052 0.000 2.061 140 Q HA -0.219 4.121 4.340 0.000 0.000 0.204 140 Q C 2.039 177.922 176.000 -0.195 0.000 0.984 140 Q CA 2.334 58.023 55.803 -0.189 0.000 0.846 140 Q CB -0.813 27.894 28.738 -0.050 0.000 0.902 140 Q HN 0.602 nan 8.270 nan 0.000 0.421 141 R N -0.025 120.403 120.500 -0.120 0.000 2.115 141 R HA -0.084 4.256 4.340 0.000 0.000 0.230 141 R C 1.946 178.125 176.300 -0.202 0.000 1.111 141 R CA 1.514 57.526 56.100 -0.147 0.000 0.976 141 R CB 0.048 30.188 30.300 -0.267 0.000 0.870 141 R HN 0.191 nan 8.270 nan 0.000 0.445 142 T N 0.360 114.758 114.554 -0.259 0.000 2.821 142 T HA -0.076 4.274 4.350 0.000 0.000 0.267 142 T C 1.713 175.858 174.700 -0.924 0.000 1.046 142 T CA 1.211 63.093 62.100 -0.365 0.000 1.139 142 T CB -0.115 68.648 68.868 -0.174 0.000 0.871 142 T HN 0.349 nan 8.240 nan 0.000 0.454 143 R N 0.299 120.143 120.500 -1.093 0.000 2.120 143 R HA 0.077 4.417 4.340 0.000 0.000 0.234 143 R C 1.771 177.630 176.300 -0.735 0.000 1.123 143 R CA 1.045 56.315 56.100 -1.383 0.000 0.975 143 R CB -0.081 29.769 30.300 -0.749 0.000 0.866 143 R HN 0.514 nan 8.270 nan 0.000 0.446 144 G N -1.443 107.163 108.800 -0.324 0.000 2.145 144 G HA2 -0.183 3.777 3.960 0.000 0.000 0.145 144 G HA3 -0.183 3.777 3.960 0.000 0.000 0.145 144 G C 0.674 175.525 174.900 -0.082 0.000 1.017 144 G CA 0.080 45.120 45.100 -0.101 0.000 0.682 144 G HN 0.384 nan 8.290 nan 0.000 0.504 145 A N 0.841 123.648 122.820 -0.022 0.000 1.902 145 A HA -0.001 4.319 4.320 0.000 0.000 0.217 145 A C 2.107 179.704 177.584 0.022 0.000 1.181 145 A CA 2.303 54.330 52.037 -0.018 0.000 0.623 145 A CB -0.780 18.206 19.000 -0.025 0.000 0.818 145 A HN 1.273 nan 8.150 nan 0.000 0.443 146 H N -0.747 118.288 119.070 -0.058 0.000 2.457 146 H HA -0.047 4.509 4.556 0.000 0.000 0.297 146 H C 1.867 177.199 175.328 0.006 0.000 1.092 146 H CA 1.509 57.537 56.048 -0.033 0.000 1.309 146 H CB -0.760 28.973 29.762 -0.050 0.000 1.382 146 H HN 0.510 nan 8.280 nan 0.000 0.535 147 I N 0.567 120.817 120.570 -0.532 0.000 2.585 147 I HA -0.015 4.155 4.170 0.000 0.000 0.254 147 I C 2.560 178.607 176.117 -0.116 0.000 1.129 147 I CA 0.851 61.967 61.300 -0.306 0.000 1.455 147 I CB -0.309 37.483 38.000 -0.347 0.000 1.111 147 I HN 0.284 nan 8.210 nan 0.000 0.433 148 A N 0.644 123.384 122.820 -0.132 0.000 1.858 148 A HA -0.240 4.080 4.320 0.000 0.000 0.216 148 A C 2.112 179.656 177.584 -0.067 0.000 1.190 148 A CA 1.801 53.767 52.037 -0.118 0.000 0.617 148 A CB -0.730 18.210 19.000 -0.099 0.000 0.827 148 A HN 0.507 nan 8.150 nan 0.000 0.443 149 E N -1.669 118.518 120.200 -0.021 0.000 2.160 149 E HA -0.223 4.127 4.350 0.000 0.000 0.195 149 E C 1.804 178.446 176.600 0.070 0.000 0.991 149 E CA 1.364 57.773 56.400 0.015 0.000 0.810 149 E CB -0.278 29.442 29.700 0.032 0.000 0.742 149 E HN 0.762 nan 8.360 nan 0.000 0.466 150 Y N 1.756 122.011 120.300 -0.076 0.000 2.352 150 Y HA -0.162 4.388 4.550 0.000 0.000 0.292 150 Y C 1.795 177.651 175.900 -0.073 0.000 1.136 150 Y CA 1.195 59.258 58.100 -0.061 0.000 1.227 150 Y CB 0.016 38.439 38.460 -0.063 0.000 0.991 150 Y HN -0.048 nan 8.280 nan 0.000 0.545 151 D N -0.437 119.884 120.400 -0.131 0.000 2.347 151 D HA -0.110 4.530 4.640 0.000 0.000 0.213 151 D C 1.397 177.594 176.300 -0.171 0.000 0.985 151 D CA 0.439 54.294 54.000 -0.241 0.000 0.879 151 D CB 0.252 40.901 40.800 -0.252 0.000 0.919 151 D HN 0.355 nan 8.370 nan 0.000 0.526 152 E N 0.528 120.665 120.200 -0.105 0.000 2.150 152 E HA -0.084 4.266 4.350 0.000 0.000 0.193 152 E C 0.993 177.548 176.600 -0.075 0.000 0.985 152 E CA 0.794 57.148 56.400 -0.077 0.000 0.814 152 E CB -0.028 29.648 29.700 -0.040 0.000 0.752 152 E HN 0.370 nan 8.360 nan 0.000 0.466 153 Q N 0.348 120.100 119.800 -0.080 0.000 2.292 153 Q HA 0.066 4.406 4.340 0.000 0.000 0.247 153 Q C 0.636 176.554 176.000 -0.136 0.000 0.911 153 Q CA -0.468 55.290 55.803 -0.075 0.000 0.948 153 Q CB 0.086 28.807 28.738 -0.027 0.000 1.093 153 Q HN 0.173 nan 8.270 nan 0.000 0.428 154 L N 1.244 122.384 121.223 -0.137 0.000 1.995 154 L HA -0.267 4.073 4.340 0.000 0.000 0.241 154 L C 1.477 178.279 176.870 -0.113 0.000 1.004 154 L CA 2.659 57.411 54.840 -0.146 0.000 1.347 154 L CB -0.191 41.795 42.059 -0.121 0.000 1.174 154 L HN 0.639 nan 8.230 nan 0.000 0.570 155 E N -2.367 117.782 120.200 -0.086 0.000 4.380 155 E HA -0.216 4.134 4.350 0.000 0.000 0.319 155 E C -0.411 176.151 176.600 -0.062 0.000 0.642 155 E CA 1.063 57.425 56.400 -0.064 0.000 1.849 155 E CB -0.988 28.679 29.700 -0.056 0.000 1.830 155 E HN 0.708 nan 8.360 nan 0.000 0.473 156 E N 0.440 120.592 120.200 -0.079 0.000 2.343 156 E HA 0.339 4.689 4.350 0.000 0.000 0.286 156 E C -2.824 173.724 176.600 -0.086 0.000 0.915 156 E CA -1.848 54.512 56.400 -0.067 0.000 0.784 156 E CB 2.035 31.702 29.700 -0.054 0.000 1.251 156 E HN -0.057 nan 8.360 nan 0.000 0.407 157 P HA -0.104 nan 4.420 nan 0.000 0.260 157 P C 0.348 177.622 177.300 -0.043 0.000 1.172 157 P CA -0.013 63.046 63.100 -0.068 0.000 0.760 157 P CB 0.481 32.163 31.700 -0.030 0.000 0.773 158 L N 4.450 125.621 121.223 -0.085 0.000 2.275 158 L HA -0.016 4.324 4.340 0.000 0.000 0.215 158 L C 0.099 177.145 176.870 0.294 0.000 1.119 158 L CA 1.642 56.478 54.840 -0.007 0.000 0.790 158 L CB -0.656 41.328 42.059 -0.125 0.000 0.919 158 L HN 0.246 nan 8.230 nan 0.000 0.443 159 Y N -0.317 119.965 120.300 -0.031 0.000 2.342 159 Y HA 0.359 4.909 4.550 0.000 0.000 0.338 159 Y C 0.530 176.433 175.900 0.004 0.000 0.965 159 Y CA -1.775 56.330 58.100 0.009 0.000 1.159 159 Y CB 1.029 39.515 38.460 0.043 0.000 1.157 159 Y HN -0.130 nan 8.280 nan 0.000 0.486 160 S N 3.347 119.117 115.700 0.118 0.000 2.519 160 S HA 0.368 4.839 4.470 0.000 0.000 0.320 160 S C 1.229 175.866 174.600 0.061 0.000 1.179 160 S CA 0.777 59.014 58.200 0.061 0.000 1.173 160 S CB -0.862 62.353 63.200 0.024 0.000 1.224 160 S HN 1.117 nan 8.310 nan 0.000 0.542 161 G N 5.471 114.312 108.800 0.069 0.000 5.206 161 G HA2 -0.422 3.538 3.960 0.000 0.000 0.328 161 G HA3 -0.422 3.538 3.960 0.000 0.000 0.328 161 G C 0.363 175.332 174.900 0.114 0.000 1.382 161 G CA 0.666 45.805 45.100 0.066 0.000 0.994 161 G HN 0.813 nan 8.290 nan 0.000 0.800 162 D N -0.064 120.402 120.400 0.111 0.000 3.488 162 D HA -0.073 4.567 4.640 0.000 0.000 0.167 162 D C 0.798 177.272 176.300 0.291 0.000 1.091 162 D CA 2.823 56.929 54.000 0.175 0.000 0.905 162 D CB -0.750 40.189 40.800 0.232 0.000 0.481 162 D HN 1.408 nan 8.370 nan 0.000 0.457 163 F N -0.327 119.685 119.950 0.104 0.000 2.561 163 F HA 0.484 5.011 4.527 0.000 0.000 0.321 163 F C -0.301 175.544 175.800 0.074 0.000 1.065 163 F CA -0.692 57.346 58.000 0.063 0.000 0.934 163 F CB 1.667 40.687 39.000 0.034 0.000 1.215 163 F HN 0.694 nan 8.300 nan 0.000 0.471 164 D N 1.314 121.531 120.400 -0.305 0.000 10.615 164 D HA -0.198 4.442 4.640 0.000 0.000 0.361 164 D C -0.217 175.899 176.300 -0.306 0.000 3.007 164 D CA 1.062 54.800 54.000 -0.438 0.000 2.426 164 D CB -0.877 39.430 40.800 -0.821 0.000 1.099 164 D HN 1.048 nan 8.370 nan 0.000 1.009 165 A N 0.056 122.712 122.820 -0.274 0.000 2.026 165 A HA 0.648 4.969 4.320 0.000 0.000 0.201 165 A C 1.958 179.377 177.584 -0.275 0.000 1.318 165 A CA 1.062 52.970 52.037 -0.216 0.000 0.857 165 A CB -0.234 18.680 19.000 -0.144 0.000 0.939 165 A HN 1.430 nan 8.150 nan 0.000 0.476 166 A N 0.152 122.805 122.820 -0.279 0.000 2.379 166 A HA 0.436 4.756 4.320 0.000 0.000 0.236 166 A C -0.233 177.157 177.584 -0.322 0.000 1.272 166 A CA 0.253 52.134 52.037 -0.260 0.000 0.886 166 A CB -0.335 18.556 19.000 -0.183 0.000 0.962 166 A HN 0.428 nan 8.150 nan 0.000 0.504 167 D N -1.600 118.513 120.400 -0.478 0.000 10.869 167 D HA -0.173 4.467 4.640 0.000 0.000 0.365 167 D C -0.615 175.491 176.300 -0.322 0.000 3.075 167 D CA 1.197 54.876 54.000 -0.536 0.000 2.532 167 D CB -0.339 40.163 40.800 -0.496 0.000 1.131 167 D HN 0.297 nan 8.370 nan 0.000 0.972 168 L N 0.790 121.913 121.223 -0.167 0.000 2.471 168 L HA 0.247 4.587 4.340 0.000 0.000 0.263 168 L C -1.910 175.056 176.870 0.160 0.000 0.985 168 L CA -1.513 53.334 54.840 0.012 0.000 0.868 168 L CB 2.320 44.411 42.059 0.053 0.000 1.203 168 L HN 0.106 nan 8.230 nan 0.000 0.429 169 P HA -0.006 nan 4.420 nan 0.000 0.241 169 P C 0.725 178.155 177.300 0.217 0.000 1.191 169 P CA 0.578 63.745 63.100 0.112 0.000 0.771 169 P CB 0.519 32.211 31.700 -0.015 0.000 0.929 170 E N -1.809 118.499 120.200 0.181 0.000 2.112 170 E HA -0.153 4.197 4.350 0.000 0.000 0.190 170 E C 1.826 178.593 176.600 0.278 0.000 0.979 170 E CA 0.858 57.365 56.400 0.178 0.000 0.814 170 E CB -0.949 28.812 29.700 0.102 0.000 0.762 170 E HN 0.456 nan 8.360 nan 0.000 0.460 171 H N -1.215 117.978 119.070 0.204 0.000 2.457 171 H HA -0.174 4.382 4.556 0.000 0.000 0.297 171 H C 1.751 177.309 175.328 0.383 0.000 1.092 171 H CA 0.931 57.123 56.048 0.240 0.000 1.309 171 H CB 0.004 29.899 29.762 0.221 0.000 1.382 171 H HN 0.212 nan 8.280 nan 0.000 0.535 172 F N 1.721 121.890 119.950 0.365 0.000 2.084 172 F HA -0.203 4.324 4.527 0.000 0.000 0.296 172 F C 1.987 177.892 175.800 0.175 0.000 1.111 172 F CA 1.758 59.933 58.000 0.292 0.000 1.224 172 F CB -0.399 38.672 39.000 0.118 0.000 0.991 172 F HN 0.182 nan 8.300 nan 0.000 0.471 173 D N 0.439 120.867 120.400 0.046 0.000 2.097 173 D HA -0.201 4.439 4.640 0.000 0.000 0.195 173 D C 2.029 178.321 176.300 -0.014 0.000 0.989 173 D CA 1.814 55.772 54.000 -0.070 0.000 0.827 173 D CB -0.529 40.313 40.800 0.071 0.000 0.966 173 D HN 0.525 nan 8.370 nan 0.000 0.456 174 E N 0.380 120.643 120.200 0.106 0.000 2.097 174 E HA -0.185 4.165 4.350 0.000 0.000 0.196 174 E C 2.142 178.817 176.600 0.126 0.000 1.000 174 E CA 0.510 56.988 56.400 0.129 0.000 0.804 174 E CB -0.072 29.740 29.700 0.187 0.000 0.740 174 E HN 0.109 nan 8.360 nan 0.000 0.454 175 L N 1.270 122.588 121.223 0.158 0.000 2.023 175 L HA -0.118 4.222 4.340 0.000 0.000 0.205 175 L C 2.503 179.349 176.870 -0.039 0.000 1.073 175 L CA 1.734 56.644 54.840 0.117 0.000 0.745 175 L CB -0.442 41.731 42.059 0.189 0.000 0.900 175 L HN -0.067 nan 8.230 nan 0.000 0.435 176 R N -0.383 119.998 120.500 -0.198 0.000 2.096 176 R HA -0.271 4.069 4.340 0.000 0.000 0.240 176 R C 2.209 178.472 176.300 -0.062 0.000 1.139 176 R CA 1.920 57.910 56.100 -0.184 0.000 0.952 176 R CB -0.431 29.662 30.300 -0.346 0.000 0.854 176 R HN 0.468 nan 8.270 nan 0.000 0.436 177 E N 0.115 120.292 120.200 -0.039 0.000 2.070 177 E HA -0.178 4.172 4.350 0.000 0.000 0.197 177 E C 1.655 178.270 176.600 0.025 0.000 1.004 177 E CA 2.611 59.017 56.400 0.010 0.000 0.805 177 E CB -0.465 29.252 29.700 0.029 0.000 0.744 177 E HN 0.426 nan 8.360 nan 0.000 0.451 178 T N 1.028 115.606 114.554 0.040 0.000 2.652 178 T HA -0.140 4.210 4.350 0.000 0.000 0.267 178 T C 1.846 176.574 174.700 0.046 0.000 1.039 178 T CA 1.629 63.769 62.100 0.067 0.000 1.153 178 T CB -0.412 68.527 68.868 0.117 0.000 0.863 178 T HN 0.159 nan 8.240 nan 0.000 0.428 179 L N 0.545 121.766 121.223 -0.003 0.000 2.261 179 L HA -0.008 4.333 4.340 0.000 0.000 0.216 179 L C 1.518 178.371 176.870 -0.029 0.000 1.114 179 L CA 0.824 55.630 54.840 -0.058 0.000 0.777 179 L CB -0.630 41.350 42.059 -0.131 0.000 0.910 179 L HN 0.273 nan 8.230 nan 0.000 0.440 180 L N 1.128 122.347 121.223 -0.005 0.000 2.777 180 L HA 0.120 4.460 4.340 0.000 0.000 0.244 180 L C -0.553 176.323 176.870 0.011 0.000 1.235 180 L CA -0.051 54.791 54.840 0.002 0.000 1.062 180 L CB -0.772 41.293 42.059 0.011 0.000 1.340 180 L HN 0.333 nan 8.230 nan 0.000 0.439 181 D N -1.980 118.430 120.400 0.018 0.000 2.419 181 D HA 0.202 4.842 4.640 0.000 0.000 0.194 181 D C 0.207 176.529 176.300 0.038 0.000 1.096 181 D CA 0.168 54.183 54.000 0.025 0.000 0.821 181 D CB 0.309 41.124 40.800 0.026 0.000 3.027 181 D HN 0.134 nan 8.370 nan 0.000 0.479 182 G N 3.440 112.260 108.800 0.035 0.000 2.596 182 G HA2 -0.175 3.785 3.960 0.000 0.000 0.304 182 G HA3 -0.175 3.785 3.960 0.000 0.000 0.304 182 G C -0.064 174.875 174.900 0.066 0.000 1.189 182 G CA 1.916 47.042 45.100 0.043 0.000 0.986 182 G HN 2.004 nan 8.290 nan 0.000 0.548 183 D N -0.447 120.000 120.400 0.079 0.000 10.496 183 D HA -0.167 4.473 4.640 0.000 0.000 0.332 183 D C 0.269 176.640 176.300 0.118 0.000 2.867 183 D CA 0.942 55.011 54.000 0.115 0.000 2.479 183 D CB -0.539 40.387 40.800 0.210 0.000 1.069 183 D HN 1.024 nan 8.370 nan 0.000 0.863 184 I N 1.343 121.968 120.570 0.091 0.000 2.938 184 I HA -0.045 4.125 4.170 0.000 0.000 0.285 184 I C 1.741 177.941 176.117 0.140 0.000 1.182 184 I CA 0.530 61.872 61.300 0.071 0.000 1.388 184 I CB -0.626 37.379 38.000 0.007 0.000 1.390 184 I HN 0.801 nan 8.210 nan 0.000 0.600 185 E N 1.522 121.781 120.200 0.099 0.000 2.586 185 E HA -0.218 4.132 4.350 0.000 0.000 0.259 185 E C -0.891 175.777 176.600 0.114 0.000 1.107 185 E CA 0.292 56.760 56.400 0.113 0.000 0.754 185 E CB -0.869 28.924 29.700 0.155 0.000 1.335 185 E HN 0.409 nan 8.360 nan 0.000 0.411 186 L N 0.000 121.273 121.223 0.083 0.000 2.949 186 L HA 0.000 4.340 4.340 0.000 0.000 0.249 186 L CA 0.000 54.865 54.840 0.041 0.000 0.813 186 L CB 0.000 42.080 42.059 0.034 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502