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 3d9p_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEAVKTFNSE LYSLNDYKPP ISKAKMTQIT KAAIKAIKFY KHVVQSVEKF DATA SEQUENCE IQKCKPEYKV PGLYVIDSIV RQSRHQFGQE KDVFAPRFSN NIISTFQNLY DATA SEQUENCE RCPGDDKSKI VTVLNLWQKN NVFKSEIIQP LLDMAAALEH H 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.170 176.300 -0.216 0.000 1.140 1 M CA 0.000 55.121 55.300 -0.299 0.000 0.988 1 M CB 0.000 32.448 32.600 -0.254 0.000 1.302 2 E N 2.299 122.421 120.200 -0.130 0.000 2.082 2 E HA -0.219 4.127 4.350 -0.007 0.000 0.215 2 E C 1.662 178.263 176.600 0.001 0.000 1.048 2 E CA 3.318 59.694 56.400 -0.040 0.000 0.869 2 E CB -0.045 29.656 29.700 0.001 0.000 0.773 2 E HN 0.521 nan 8.360 nan 0.000 0.466 3 A N -0.015 122.824 122.820 0.033 0.000 1.898 3 A HA -0.079 4.237 4.320 -0.007 0.000 0.216 3 A C 2.630 180.289 177.584 0.124 0.000 1.181 3 A CA 1.695 53.810 52.037 0.130 0.000 0.620 3 A CB -0.673 18.494 19.000 0.279 0.000 0.819 3 A HN 0.236 nan 8.150 nan 0.000 0.442 4 V N 0.044 119.948 119.914 -0.016 0.000 2.358 4 V HA -0.232 3.884 4.120 -0.007 0.000 0.246 4 V C 2.419 178.574 176.094 0.102 0.000 1.047 4 V CA 2.232 64.556 62.300 0.041 0.000 1.035 4 V CB -0.608 31.108 31.823 -0.178 0.000 0.658 4 V HN 0.529 nan 8.190 nan 0.000 0.452 5 K N -0.187 120.218 120.400 0.009 0.000 2.097 5 K HA -0.151 4.165 4.320 -0.007 0.000 0.206 5 K C 2.190 178.813 176.600 0.039 0.000 1.049 5 K CA 1.891 58.184 56.287 0.010 0.000 0.933 5 K CB -0.402 32.083 32.500 -0.026 0.000 0.717 5 K HN 0.473 nan 8.250 nan 0.000 0.442 6 T N 0.975 115.571 114.554 0.069 0.000 2.821 6 T HA -0.139 4.207 4.350 -0.007 0.000 0.267 6 T C 1.440 176.205 174.700 0.108 0.000 1.046 6 T CA 1.039 63.186 62.100 0.079 0.000 1.139 6 T CB -0.302 68.622 68.868 0.093 0.000 0.871 6 T HN 0.183 nan 8.240 nan 0.000 0.454 7 F N 3.201 123.180 119.950 0.049 0.000 2.102 7 F HA -0.128 4.395 4.527 -0.008 0.000 0.298 7 F C 2.001 177.832 175.800 0.053 0.000 1.105 7 F CA 1.127 59.163 58.000 0.060 0.000 1.239 7 F CB -0.579 38.476 39.000 0.091 0.000 0.991 7 F HN 0.017 nan 8.300 nan 0.000 0.474 8 N N 0.292 118.945 118.700 -0.078 0.000 2.094 8 N HA -0.192 4.544 4.740 -0.007 0.000 0.191 8 N C 2.126 177.550 175.510 -0.144 0.000 1.023 8 N CA 1.639 54.607 53.050 -0.137 0.000 0.857 8 N CB -0.927 37.568 38.487 0.014 0.000 1.013 8 N HN 0.271 nan 8.380 nan 0.000 0.426 9 S N 0.890 116.540 115.700 -0.083 0.000 2.359 9 S HA -0.115 4.351 4.470 -0.007 0.000 0.224 9 S C 1.684 176.247 174.600 -0.062 0.000 1.035 9 S CA 1.012 59.188 58.200 -0.041 0.000 1.018 9 S CB -0.115 63.075 63.200 -0.016 0.000 0.876 9 S HN 0.343 nan 8.310 nan 0.000 0.448 10 E N 0.711 120.827 120.200 -0.140 0.000 2.077 10 E HA -0.098 4.248 4.350 -0.007 0.000 0.193 10 E C 2.148 178.598 176.600 -0.251 0.000 0.989 10 E CA 0.626 56.937 56.400 -0.148 0.000 0.800 10 E CB -0.552 29.074 29.700 -0.122 0.000 0.746 10 E HN 0.338 nan 8.360 nan 0.000 0.452 11 L N 0.266 121.196 121.223 -0.489 0.000 1.989 11 L HA -0.205 4.131 4.340 -0.007 0.000 0.211 11 L C 2.360 178.994 176.870 -0.393 0.000 1.071 11 L CA 1.754 56.255 54.840 -0.565 0.000 0.749 11 L CB -0.965 40.635 42.059 -0.765 0.000 0.890 11 L HN 0.096 nan 8.230 nan 0.000 0.431 12 Y N 0.060 120.202 120.300 -0.264 0.000 2.333 12 Y HA -0.228 4.318 4.550 -0.006 0.000 0.290 12 Y C 2.742 178.595 175.900 -0.078 0.000 1.144 12 Y CA 1.530 59.578 58.100 -0.088 0.000 1.228 12 Y CB -0.243 38.195 38.460 -0.036 0.000 0.985 12 Y HN 0.511 nan 8.280 nan 0.000 0.542 13 S N -0.524 115.185 115.700 0.014 0.000 2.507 13 S HA -0.174 4.292 4.470 -0.007 0.000 0.235 13 S C 1.851 176.484 174.600 0.055 0.000 0.988 13 S CA 1.019 59.249 58.200 0.050 0.000 0.944 13 S CB -0.923 62.347 63.200 0.117 0.000 0.762 13 S HN 0.565 nan 8.310 nan 0.000 0.526 14 L N 1.654 122.831 121.223 -0.078 0.000 2.081 14 L HA -0.148 4.188 4.340 -0.007 0.000 0.212 14 L C 2.378 179.114 176.870 -0.224 0.000 1.080 14 L CA 1.274 56.079 54.840 -0.058 0.000 0.754 14 L CB -0.854 41.077 42.059 -0.213 0.000 0.893 14 L HN 0.386 nan 8.230 nan 0.000 0.433 15 N N 0.003 118.408 118.700 -0.493 0.000 2.519 15 N HA -0.159 4.577 4.740 -0.007 0.000 0.186 15 N C 0.826 176.221 175.510 -0.190 0.000 1.062 15 N CA 1.067 53.788 53.050 -0.547 0.000 0.910 15 N CB -0.150 37.938 38.487 -0.665 0.000 0.958 15 N HN 0.454 nan 8.380 nan 0.000 0.445 16 D N -0.773 119.517 120.400 -0.184 0.000 2.349 16 D HA 0.035 4.671 4.640 -0.007 0.000 0.214 16 D C -0.336 175.652 176.300 -0.520 0.000 1.063 16 D CA 0.285 54.087 54.000 -0.329 0.000 0.847 16 D CB 0.294 40.830 40.800 -0.439 0.000 0.933 16 D HN 0.211 nan 8.370 nan 0.000 0.513 17 Y N 0.573 120.929 120.300 0.092 0.000 2.462 17 Y HA 0.281 4.829 4.550 -0.004 0.000 0.346 17 Y C 0.396 176.405 175.900 0.182 0.000 0.976 17 Y CA -1.113 57.055 58.100 0.114 0.000 1.044 17 Y CB 1.725 40.239 38.460 0.090 0.000 1.230 17 Y HN -0.424 nan 8.280 nan 0.000 0.455 18 K N 4.281 124.827 120.400 0.244 0.000 2.258 18 K HA 0.399 4.715 4.320 -0.007 0.000 0.284 18 K C -2.664 173.996 176.600 0.099 0.000 1.051 18 K CA -1.707 54.651 56.287 0.118 0.000 0.923 18 K CB 0.609 33.144 32.500 0.059 0.000 1.046 18 K HN 0.312 nan 8.250 nan 0.000 0.474 19 P HA 0.058 nan 4.420 nan 0.000 0.269 19 P C -2.462 174.840 177.300 0.004 0.000 1.215 19 P CA -0.905 62.198 63.100 0.006 0.000 0.780 19 P CB -0.072 31.569 31.700 -0.098 0.000 0.898 20 P HA 0.150 nan 4.420 nan 0.000 0.271 20 P C -0.388 176.950 177.300 0.064 0.000 1.216 20 P CA 0.043 63.177 63.100 0.056 0.000 0.771 20 P CB 0.433 32.166 31.700 0.054 0.000 0.864 21 I N 1.937 122.562 120.570 0.091 0.000 2.496 21 I HA 0.012 4.178 4.170 -0.007 0.000 0.285 21 I C 1.527 177.641 176.117 -0.005 0.000 1.080 21 I CA -0.081 61.248 61.300 0.048 0.000 1.404 21 I CB 0.210 38.260 38.000 0.083 0.000 1.403 21 I HN 0.461 nan 8.210 nan 0.000 0.539 22 S N 5.903 121.557 115.700 -0.077 0.000 2.579 22 S HA 0.117 4.583 4.470 -0.007 0.000 0.275 22 S C 1.110 175.661 174.600 -0.081 0.000 1.345 22 S CA -0.391 57.758 58.200 -0.084 0.000 1.031 22 S CB 1.149 64.276 63.200 -0.121 0.000 0.892 22 S HN 0.599 nan 8.310 nan 0.000 0.529 23 K N 1.624 121.982 120.400 -0.070 0.000 2.044 23 K HA -0.193 4.123 4.320 -0.007 0.000 0.210 23 K C 2.482 179.042 176.600 -0.067 0.000 1.049 23 K CA 1.628 57.875 56.287 -0.067 0.000 0.927 23 K CB -0.819 31.645 32.500 -0.061 0.000 0.713 23 K HN 0.802 nan 8.250 nan 0.000 0.443 24 A N 1.618 124.394 122.820 -0.073 0.000 1.883 24 A HA -0.255 4.061 4.320 -0.007 0.000 0.217 24 A C 2.031 179.562 177.584 -0.089 0.000 1.186 24 A CA 2.094 54.088 52.037 -0.071 0.000 0.624 24 A CB -0.431 18.527 19.000 -0.069 0.000 0.822 24 A HN 0.167 nan 8.150 nan 0.000 0.444 25 K N -0.916 119.397 120.400 -0.144 0.000 2.057 25 K HA -0.075 4.241 4.320 -0.007 0.000 0.206 25 K C 1.842 178.384 176.600 -0.096 0.000 1.050 25 K CA 1.940 58.124 56.287 -0.172 0.000 0.935 25 K CB -0.475 31.821 32.500 -0.340 0.000 0.715 25 K HN 0.285 nan 8.250 nan 0.000 0.439 26 M N 0.630 120.187 119.600 -0.072 0.000 2.117 26 M HA -0.112 4.364 4.480 -0.007 0.000 0.262 26 M C 1.720 178.011 176.300 -0.015 0.000 1.065 26 M CA 1.887 57.168 55.300 -0.031 0.000 1.114 26 M CB -0.763 31.824 32.600 -0.022 0.000 1.361 26 M HN 0.241 nan 8.290 nan 0.000 0.408 27 T N 0.102 114.641 114.554 -0.025 0.000 2.720 27 T HA -0.212 4.134 4.350 -0.007 0.000 0.268 27 T C 1.765 176.471 174.700 0.009 0.000 1.037 27 T CA 1.745 63.839 62.100 -0.010 0.000 1.144 27 T CB -0.249 68.606 68.868 -0.020 0.000 0.864 27 T HN 0.523 nan 8.240 nan 0.000 0.444 28 Q N 0.109 119.908 119.800 -0.001 0.000 2.061 28 Q HA -0.050 4.286 4.340 -0.007 0.000 0.204 28 Q C 2.407 178.433 176.000 0.044 0.000 0.984 28 Q CA 1.324 57.136 55.803 0.016 0.000 0.846 28 Q CB -0.386 28.350 28.738 -0.003 0.000 0.902 28 Q HN 0.531 nan 8.270 nan 0.000 0.421 29 I N 0.167 120.754 120.570 0.029 0.000 2.179 29 I HA -0.275 3.891 4.170 -0.007 0.000 0.242 29 I C 2.264 178.491 176.117 0.184 0.000 1.088 29 I CA 1.247 62.587 61.300 0.067 0.000 1.357 29 I CB -0.414 37.584 38.000 -0.003 0.000 1.051 29 I HN 0.202 nan 8.210 nan 0.000 0.409 30 T N 0.602 115.222 114.554 0.110 0.000 2.708 30 T HA -0.192 4.154 4.350 -0.007 0.000 0.266 30 T C 1.906 176.660 174.700 0.090 0.000 1.037 30 T CA 1.358 63.510 62.100 0.086 0.000 1.146 30 T CB -0.184 68.708 68.868 0.040 0.000 0.865 30 T HN 0.281 nan 8.240 nan 0.000 0.435 31 K N 1.087 121.540 120.400 0.088 0.000 2.103 31 K HA 0.003 4.319 4.320 -0.007 0.000 0.207 31 K C 2.634 179.315 176.600 0.135 0.000 1.048 31 K CA 1.192 57.535 56.287 0.094 0.000 0.930 31 K CB -0.291 32.252 32.500 0.071 0.000 0.716 31 K HN 0.288 nan 8.250 nan 0.000 0.444 32 A N 1.393 124.321 122.820 0.181 0.000 1.902 32 A HA -0.125 4.191 4.320 -0.007 0.000 0.217 32 A C 2.355 180.106 177.584 0.279 0.000 1.181 32 A CA 1.856 54.047 52.037 0.257 0.000 0.623 32 A CB -0.681 18.504 19.000 0.310 0.000 0.818 32 A HN 0.339 nan 8.150 nan 0.000 0.443 33 A N -0.068 122.885 122.820 0.221 0.000 1.898 33 A HA -0.028 4.288 4.320 -0.007 0.000 0.216 33 A C 2.004 179.612 177.584 0.039 0.000 1.181 33 A CA 1.535 53.487 52.037 -0.142 0.000 0.620 33 A CB -0.445 18.344 19.000 -0.351 0.000 0.819 33 A HN 0.410 nan 8.150 nan 0.000 0.442 34 I N -0.088 120.546 120.570 0.107 0.000 2.252 34 I HA -0.193 3.973 4.170 -0.007 0.000 0.245 34 I C 2.157 178.425 176.117 0.252 0.000 1.102 34 I CA 1.532 62.979 61.300 0.246 0.000 1.385 34 I CB -1.192 36.955 38.000 0.245 0.000 1.064 34 I HN 0.357 nan 8.210 nan 0.000 0.414 35 K N 0.920 121.437 120.400 0.194 0.000 2.209 35 K HA -0.048 4.268 4.320 -0.007 0.000 0.204 35 K C 1.617 178.328 176.600 0.185 0.000 1.048 35 K CA 1.264 57.656 56.287 0.176 0.000 0.940 35 K CB -0.104 32.487 32.500 0.152 0.000 0.729 35 K HN 0.258 nan 8.250 nan 0.000 0.451 36 A N 0.845 123.789 122.820 0.207 0.000 2.411 36 A HA 0.097 4.413 4.320 -0.007 0.000 0.251 36 A C 1.526 179.247 177.584 0.229 0.000 1.317 36 A CA -0.105 52.088 52.037 0.260 0.000 0.904 36 A CB -0.559 18.592 19.000 0.251 0.000 0.993 36 A HN 0.264 nan 8.150 nan 0.000 0.504 37 I N -0.504 120.164 120.570 0.164 0.000 2.335 37 I HA -0.256 3.910 4.170 -0.007 0.000 0.251 37 I C 2.300 178.388 176.117 -0.049 0.000 1.129 37 I CA 1.638 62.983 61.300 0.075 0.000 1.402 37 I CB 0.020 37.995 38.000 -0.042 0.000 1.069 37 I HN 0.437 nan 8.210 nan 0.000 0.424 38 K N 0.501 120.792 120.400 -0.181 0.000 2.218 38 K HA -0.191 4.125 4.320 -0.007 0.000 0.205 38 K C 0.452 176.755 176.600 -0.494 0.000 1.046 38 K CA 1.461 57.483 56.287 -0.442 0.000 0.933 38 K CB -0.099 31.933 32.500 -0.781 0.000 0.728 38 K HN 0.331 nan 8.250 nan 0.000 0.454 39 F N 0.744 120.725 119.950 0.051 0.000 2.963 39 F HA 0.161 4.684 4.527 -0.007 0.000 0.321 39 F C 0.734 176.535 175.800 0.001 0.000 1.234 39 F CA -1.170 56.855 58.000 0.041 0.000 1.296 39 F CB -0.262 38.738 39.000 0.000 0.000 0.981 39 F HN 0.031 nan 8.300 nan 0.000 0.507 40 Y N -0.331 119.936 120.300 -0.055 0.000 2.274 40 Y HA -0.131 4.415 4.550 -0.007 0.000 0.290 40 Y C 1.794 177.591 175.900 -0.172 0.000 1.145 40 Y CA 0.937 58.884 58.100 -0.255 0.000 1.203 40 Y CB -0.769 37.163 38.460 -0.881 0.000 0.984 40 Y HN 0.024 nan 8.280 nan 0.000 0.533 41 K N -0.172 119.699 120.400 -0.882 0.000 2.057 41 K HA -0.167 4.149 4.320 -0.007 0.000 0.207 41 K C 1.735 178.132 176.600 -0.339 0.000 1.049 41 K CA 1.961 57.852 56.287 -0.659 0.000 0.931 41 K CB -0.401 31.659 32.500 -0.735 0.000 0.714 41 K HN 0.516 nan 8.250 nan 0.000 0.440 42 H N -0.116 118.875 119.070 -0.132 0.000 2.389 42 H HA -0.058 4.494 4.556 -0.007 0.000 0.299 42 H C 2.054 177.403 175.328 0.035 0.000 1.081 42 H CA 1.115 57.150 56.048 -0.022 0.000 1.345 42 H CB -0.095 29.671 29.762 0.007 0.000 1.393 42 H HN -0.103 nan 8.280 nan 0.000 0.520 43 V N 0.011 119.999 119.914 0.123 0.000 2.295 43 V HA -0.245 3.871 4.120 -0.007 0.000 0.246 43 V C 2.344 178.488 176.094 0.083 0.000 1.049 43 V CA 1.592 63.882 62.300 -0.016 0.000 1.024 43 V CB -0.555 31.167 31.823 -0.170 0.000 0.648 43 V HN 0.267 nan 8.190 nan 0.000 0.447 44 V N -0.303 119.592 119.914 -0.032 0.000 2.287 44 V HA -0.363 3.753 4.120 -0.007 0.000 0.248 44 V C 2.446 178.561 176.094 0.035 0.000 1.053 44 V CA 2.479 64.640 62.300 -0.232 0.000 1.027 44 V CB -0.715 30.794 31.823 -0.524 0.000 0.646 44 V HN 0.635 nan 8.190 nan 0.000 0.447 45 Q N -0.104 119.708 119.800 0.021 0.000 2.061 45 Q HA -0.233 4.103 4.340 -0.007 0.000 0.204 45 Q C 2.388 178.493 176.000 0.175 0.000 0.984 45 Q CA 2.391 58.237 55.803 0.072 0.000 0.846 45 Q CB -0.151 28.590 28.738 0.004 0.000 0.902 45 Q HN 0.653 nan 8.270 nan 0.000 0.421 46 S N -0.238 115.608 115.700 0.243 0.000 2.368 46 S HA -0.129 4.337 4.470 -0.007 0.000 0.225 46 S C 1.988 176.808 174.600 0.367 0.000 1.030 46 S CA 1.301 59.692 58.200 0.318 0.000 0.999 46 S CB -0.264 63.190 63.200 0.424 0.000 0.844 46 S HN 0.266 nan 8.310 nan 0.000 0.459 47 V N 1.981 122.158 119.914 0.439 0.000 2.343 47 V HA -0.206 3.910 4.120 -0.007 0.000 0.247 47 V C 2.332 178.662 176.094 0.395 0.000 1.051 47 V CA 1.762 64.329 62.300 0.445 0.000 1.036 47 V CB -0.699 31.478 31.823 0.590 0.000 0.654 47 V HN 0.499 nan 8.190 nan 0.000 0.451 48 E N -0.151 120.263 120.200 0.357 0.000 2.072 48 E HA -0.242 4.104 4.350 -0.007 0.000 0.191 48 E C 2.323 179.045 176.600 0.204 0.000 0.985 48 E CA 1.181 57.741 56.400 0.267 0.000 0.801 48 E CB -0.177 29.663 29.700 0.233 0.000 0.750 48 E HN 0.488 nan 8.360 nan 0.000 0.452 49 K N 0.578 121.101 120.400 0.204 0.000 2.057 49 K HA -0.185 4.131 4.320 -0.007 0.000 0.207 49 K C 2.054 178.756 176.600 0.170 0.000 1.049 49 K CA 1.083 57.467 56.287 0.161 0.000 0.931 49 K CB -0.193 32.399 32.500 0.154 0.000 0.714 49 K HN 0.066 nan 8.250 nan 0.000 0.440 50 F N 1.721 121.728 119.950 0.095 0.000 2.095 50 F HA -0.188 4.335 4.527 -0.006 0.000 0.298 50 F C 1.905 177.723 175.800 0.031 0.000 1.104 50 F CA 1.510 59.545 58.000 0.058 0.000 1.232 50 F CB -0.175 38.855 39.000 0.051 0.000 0.987 50 F HN -0.037 nan 8.300 nan 0.000 0.475 51 I N 0.137 120.844 120.570 0.229 0.000 2.286 51 I HA -0.316 3.850 4.170 -0.007 0.000 0.248 51 I C 2.584 178.675 176.117 -0.043 0.000 1.115 51 I CA 1.574 62.920 61.300 0.077 0.000 1.392 51 I CB -0.591 37.470 38.000 0.102 0.000 1.065 51 I HN 0.354 nan 8.210 nan 0.000 0.418 52 Q N 1.171 120.969 119.800 -0.003 0.000 2.079 52 Q HA -0.212 4.124 4.340 -0.007 0.000 0.200 52 Q C 1.892 177.855 176.000 -0.061 0.000 0.974 52 Q CA 1.527 57.321 55.803 -0.015 0.000 0.840 52 Q CB 0.179 28.932 28.738 0.024 0.000 0.898 52 Q HN 0.473 nan 8.270 nan 0.000 0.430 53 K N -0.162 120.175 120.400 -0.105 0.000 2.334 53 K HA 0.083 4.399 4.320 -0.007 0.000 0.195 53 K C 1.176 177.647 176.600 -0.216 0.000 1.045 53 K CA 0.281 56.494 56.287 -0.123 0.000 1.004 53 K CB 0.408 32.863 32.500 -0.075 0.000 0.837 53 K HN 0.362 nan 8.250 nan 0.000 0.510 54 C N 2.081 121.139 119.300 -0.403 0.000 2.705 54 C HA 0.224 4.680 4.460 -0.007 0.000 0.382 54 C C 0.500 175.373 174.990 -0.195 0.000 1.322 54 C CA -1.497 57.227 59.018 -0.490 0.000 2.290 54 C CB 0.044 27.214 27.740 -0.951 0.000 2.650 54 C HN 0.241 nan 8.230 nan 0.000 0.695 55 K N 2.391 122.753 120.400 -0.063 0.000 2.440 55 K HA 0.111 4.427 4.320 -0.007 0.000 0.270 55 K C -1.534 175.052 176.600 -0.024 0.000 0.980 55 K CA -0.530 55.760 56.287 0.005 0.000 0.953 55 K CB 0.025 32.580 32.500 0.091 0.000 0.925 55 K HN 0.475 nan 8.250 nan 0.000 0.497 56 P HA -0.278 nan 4.420 nan 0.000 0.216 56 P C 0.981 178.215 177.300 -0.110 0.000 1.150 56 P CA 1.513 64.570 63.100 -0.072 0.000 0.843 56 P CB 0.033 31.695 31.700 -0.063 0.000 0.787 57 E N -1.408 118.687 120.200 -0.176 0.000 2.265 57 E HA -0.211 4.135 4.350 -0.007 0.000 0.196 57 E C 0.761 177.139 176.600 -0.369 0.000 0.996 57 E CA 1.124 57.341 56.400 -0.305 0.000 0.832 57 E CB -0.828 28.613 29.700 -0.433 0.000 0.756 57 E HN 0.314 nan 8.360 nan 0.000 0.491 58 Y N 0.599 120.866 120.300 -0.056 0.000 2.457 58 Y HA 0.213 4.758 4.550 -0.008 0.000 0.263 58 Y C 1.751 177.649 175.900 -0.003 0.000 1.164 58 Y CA -0.266 57.837 58.100 0.005 0.000 1.274 58 Y CB 0.455 38.950 38.460 0.059 0.000 1.097 58 Y HN -0.100 nan 8.280 nan 0.000 0.523 59 K N 0.078 120.479 120.400 0.002 0.000 1.985 59 K HA -0.110 4.206 4.320 -0.007 0.000 0.210 59 K C 2.084 178.592 176.600 -0.154 0.000 1.047 59 K CA 1.224 57.466 56.287 -0.075 0.000 0.932 59 K CB -0.915 31.505 32.500 -0.134 0.000 0.716 59 K HN 0.178 nan 8.250 nan 0.000 0.439 60 V N 1.909 121.679 119.914 -0.239 0.000 2.287 60 V HA -0.185 3.931 4.120 -0.007 0.000 0.248 60 V C -0.934 174.826 176.094 -0.557 0.000 1.053 60 V CA 1.877 63.901 62.300 -0.460 0.000 1.027 60 V CB -1.282 30.247 31.823 -0.490 0.000 0.646 60 V HN 0.185 nan 8.190 nan 0.000 0.447 61 P HA -0.151 nan 4.420 nan 0.000 0.216 61 P C 1.693 179.005 177.300 0.020 0.000 1.150 61 P CA 1.917 64.992 63.100 -0.042 0.000 0.843 61 P CB -0.338 31.463 31.700 0.168 0.000 0.787 62 G N -0.060 108.790 108.800 0.084 0.000 2.418 62 G HA2 -0.252 3.704 3.960 -0.007 0.000 0.217 62 G HA3 -0.252 3.704 3.960 -0.007 0.000 0.217 62 G C 1.441 176.338 174.900 -0.005 0.000 1.158 62 G CA 0.598 45.762 45.100 0.106 0.000 0.771 62 G HN 0.251 nan 8.290 nan 0.000 0.545 63 L N -0.602 120.546 121.223 -0.126 0.000 2.093 63 L HA 0.043 4.379 4.340 -0.007 0.000 0.208 63 L C 2.497 179.406 176.870 0.065 0.000 1.085 63 L CA 1.345 56.097 54.840 -0.146 0.000 0.755 63 L CB -0.651 41.203 42.059 -0.342 0.000 0.904 63 L HN 0.234 nan 8.230 nan 0.000 0.435 64 Y N -0.728 119.552 120.300 -0.033 0.000 2.224 64 Y HA -0.146 4.402 4.550 -0.003 0.000 0.289 64 Y C 2.686 178.596 175.900 0.016 0.000 1.146 64 Y CA 0.994 59.093 58.100 -0.002 0.000 1.182 64 Y CB -1.282 37.171 38.460 -0.012 0.000 0.983 64 Y HN 0.027 nan 8.280 nan 0.000 0.524 65 V N 0.272 120.278 119.914 0.153 0.000 2.287 65 V HA -0.323 3.793 4.120 -0.007 0.000 0.248 65 V C 2.350 178.481 176.094 0.061 0.000 1.053 65 V CA 1.890 64.242 62.300 0.088 0.000 1.027 65 V CB -0.764 31.084 31.823 0.042 0.000 0.646 65 V HN 0.308 nan 8.190 nan 0.000 0.447 66 I N 0.328 120.893 120.570 -0.009 0.000 2.142 66 I HA -0.272 3.894 4.170 -0.007 0.000 0.240 66 I C 2.403 178.550 176.117 0.050 0.000 1.078 66 I CA 2.261 63.424 61.300 -0.229 0.000 1.343 66 I CB -0.552 37.239 38.000 -0.348 0.000 1.046 66 I HN 0.392 nan 8.210 nan 0.000 0.405 67 D N 0.325 120.916 120.400 0.319 0.000 2.104 67 D HA -0.232 4.404 4.640 -0.007 0.000 0.194 67 D C 2.281 178.715 176.300 0.223 0.000 0.994 67 D CA 1.846 56.123 54.000 0.462 0.000 0.830 67 D CB 0.016 41.099 40.800 0.472 0.000 0.959 67 D HN 0.124 nan 8.370 nan 0.000 0.452 68 S N -1.217 114.565 115.700 0.137 0.000 2.356 68 S HA -0.085 4.381 4.470 -0.007 0.000 0.223 68 S C 2.110 176.733 174.600 0.037 0.000 1.032 68 S CA 0.987 59.228 58.200 0.068 0.000 1.005 68 S CB -0.407 62.822 63.200 0.048 0.000 0.867 68 S HN 0.334 nan 8.310 nan 0.000 0.449 69 I N 0.852 121.428 120.570 0.009 0.000 2.142 69 I HA -0.148 4.018 4.170 -0.007 0.000 0.240 69 I C 2.286 178.363 176.117 -0.067 0.000 1.078 69 I CA 1.055 62.295 61.300 -0.100 0.000 1.343 69 I CB -0.441 37.440 38.000 -0.199 0.000 1.046 69 I HN 0.189 nan 8.210 nan 0.000 0.405 70 V N 0.851 120.777 119.914 0.020 0.000 2.295 70 V HA -0.275 3.841 4.120 -0.007 0.000 0.246 70 V C 2.571 178.689 176.094 0.040 0.000 1.049 70 V CA 1.889 64.219 62.300 0.050 0.000 1.024 70 V CB -0.717 31.088 31.823 -0.030 0.000 0.648 70 V HN 0.369 nan 8.190 nan 0.000 0.447 71 R N -0.475 120.057 120.500 0.053 0.000 2.075 71 R HA -0.186 4.150 4.340 -0.007 0.000 0.232 71 R C 2.378 178.728 176.300 0.082 0.000 1.126 71 R CA 1.518 57.656 56.100 0.063 0.000 0.963 71 R CB -0.347 29.998 30.300 0.076 0.000 0.858 71 R HN 0.454 nan 8.270 nan 0.000 0.435 72 Q N 0.820 120.663 119.800 0.071 0.000 2.050 72 Q HA -0.130 4.206 4.340 -0.007 0.000 0.202 72 Q C 2.081 178.176 176.000 0.158 0.000 0.980 72 Q CA 2.127 57.984 55.803 0.091 0.000 0.840 72 Q CB -0.407 28.364 28.738 0.054 0.000 0.898 72 Q HN 0.139 nan 8.270 nan 0.000 0.424 73 S N -0.577 115.242 115.700 0.197 0.000 2.356 73 S HA -0.168 4.298 4.470 -0.007 0.000 0.223 73 S C 1.917 176.708 174.600 0.318 0.000 1.032 73 S CA 1.398 59.830 58.200 0.387 0.000 1.005 73 S CB -0.166 63.301 63.200 0.445 0.000 0.867 73 S HN 0.486 nan 8.310 nan 0.000 0.449 74 R N -0.640 119.966 120.500 0.178 0.000 2.091 74 R HA -0.126 4.210 4.340 -0.007 0.000 0.238 74 R C 2.412 178.770 176.300 0.097 0.000 1.136 74 R CA 1.816 57.980 56.100 0.108 0.000 0.959 74 R CB -0.628 29.699 30.300 0.045 0.000 0.856 74 R HN 0.628 nan 8.270 nan 0.000 0.437 75 H N 0.413 119.493 119.070 0.017 0.000 2.321 75 H HA -0.118 4.435 4.556 -0.004 0.000 0.300 75 H C 2.137 177.420 175.328 -0.075 0.000 1.087 75 H CA 2.032 58.066 56.048 -0.023 0.000 1.319 75 H CB 0.102 29.848 29.762 -0.026 0.000 1.379 75 H HN 0.169 nan 8.280 nan 0.000 0.501 76 Q N -1.298 118.418 119.800 -0.139 0.000 2.137 76 Q HA -0.036 4.300 4.340 -0.007 0.000 0.198 76 Q C 0.842 176.474 176.000 -0.613 0.000 0.960 76 Q CA 1.414 56.950 55.803 -0.444 0.000 0.847 76 Q CB 0.170 28.580 28.738 -0.547 0.000 0.915 76 Q HN 0.504 nan 8.270 nan 0.000 0.448 77 F N -0.914 119.010 119.950 -0.044 0.000 2.724 77 F HA 0.416 4.940 4.527 -0.006 0.000 0.306 77 F C 0.648 176.408 175.800 -0.066 0.000 1.100 77 F CA 0.456 58.425 58.000 -0.052 0.000 1.255 77 F CB 1.417 40.394 39.000 -0.038 0.000 1.072 77 F HN 0.095 nan 8.300 nan 0.000 0.589 78 G N 0.728 109.564 108.800 0.059 0.000 2.770 78 G HA2 -0.150 3.806 3.960 -0.007 0.000 0.686 78 G HA3 -0.150 3.806 3.960 -0.007 0.000 0.686 78 G C 0.050 174.966 174.900 0.027 0.000 1.180 78 G CA -0.665 44.444 45.100 0.016 0.000 0.767 78 G HN 0.140 nan 8.290 nan 0.000 0.646 79 Q N 0.035 119.835 119.800 0.001 0.000 2.124 79 Q HA -0.115 4.221 4.340 -0.007 0.000 0.202 79 Q C 2.235 178.214 176.000 -0.035 0.000 0.977 79 Q CA 1.684 57.479 55.803 -0.014 0.000 0.850 79 Q CB 0.139 28.866 28.738 -0.019 0.000 0.901 79 Q HN 0.776 nan 8.270 nan 0.000 0.429 80 E N 0.085 120.266 120.200 -0.031 0.000 2.371 80 E HA -0.108 4.238 4.350 -0.007 0.000 0.194 80 E C 1.152 177.719 176.600 -0.056 0.000 1.012 80 E CA 0.424 56.797 56.400 -0.045 0.000 0.860 80 E CB 0.405 30.084 29.700 -0.035 0.000 0.811 80 E HN 0.035 nan 8.360 nan 0.000 0.502 81 K N 0.841 121.217 120.400 -0.041 0.000 2.352 81 K HA 0.021 4.337 4.320 -0.007 0.000 0.194 81 K C 0.015 176.547 176.600 -0.113 0.000 1.038 81 K CA 0.084 56.334 56.287 -0.062 0.000 1.023 81 K CB -0.235 32.261 32.500 -0.007 0.000 0.840 81 K HN 0.086 nan 8.250 nan 0.000 0.519 82 D N 1.232 121.592 120.400 -0.066 0.000 2.531 82 D HA -0.069 4.567 4.640 -0.007 0.000 0.239 82 D C 1.218 177.387 176.300 -0.219 0.000 1.144 82 D CA 0.078 54.031 54.000 -0.080 0.000 0.869 82 D CB 1.024 41.823 40.800 -0.002 0.000 1.160 82 D HN -0.064 nan 8.370 nan 0.000 0.484 83 V N 1.855 121.522 119.914 -0.411 0.000 3.235 83 V HA 0.065 4.181 4.120 -0.007 0.000 0.259 83 V C 1.686 177.462 176.094 -0.530 0.000 1.133 83 V CA 0.587 62.484 62.300 -0.671 0.000 1.128 83 V CB -0.937 30.079 31.823 -1.345 0.000 0.757 83 V HN 0.455 nan 8.190 nan 0.000 0.469 84 F N 1.888 121.730 119.950 -0.182 0.000 2.149 84 F HA 0.302 4.826 4.527 -0.005 0.000 0.294 84 F C 2.752 178.619 175.800 0.111 0.000 1.095 84 F CA 1.622 59.617 58.000 -0.008 0.000 1.276 84 F CB -0.930 38.148 39.000 0.130 0.000 1.023 84 F HN 0.207 nan 8.300 nan 0.000 0.480 85 A N 0.585 123.486 122.820 0.135 0.000 1.883 85 A HA -0.132 4.184 4.320 -0.007 0.000 0.217 85 A C -0.233 177.366 177.584 0.025 0.000 1.186 85 A CA 1.767 53.720 52.037 -0.141 0.000 0.624 85 A CB -2.071 16.491 19.000 -0.730 0.000 0.822 85 A HN 0.225 nan 8.150 nan 0.000 0.444 86 P HA -0.133 nan 4.420 nan 0.000 0.217 86 P C 1.600 178.953 177.300 0.089 0.000 1.150 86 P CA 1.413 64.528 63.100 0.025 0.000 0.832 86 P CB -0.049 31.624 31.700 -0.044 0.000 0.787 87 R N -0.718 119.823 120.500 0.068 0.000 2.066 87 R HA -0.028 4.308 4.340 -0.007 0.000 0.232 87 R C 1.977 178.333 176.300 0.093 0.000 1.131 87 R CA 1.473 57.607 56.100 0.056 0.000 0.955 87 R CB -1.629 28.693 30.300 0.036 0.000 0.851 87 R HN 0.039 nan 8.270 nan 0.000 0.432 88 F N 0.702 120.796 119.950 0.240 0.000 2.269 88 F HA -0.163 4.360 4.527 -0.006 0.000 0.301 88 F C 2.517 178.478 175.800 0.268 0.000 1.082 88 F CA 1.634 59.804 58.000 0.282 0.000 1.360 88 F CB -0.610 38.613 39.000 0.372 0.000 1.041 88 F HN 0.205 nan 8.300 nan 0.000 0.512 89 S N -0.129 115.844 115.700 0.456 0.000 2.423 89 S HA -0.167 4.299 4.470 -0.007 0.000 0.231 89 S C 1.911 176.636 174.600 0.208 0.000 1.014 89 S CA 1.120 59.522 58.200 0.336 0.000 0.965 89 S CB -0.548 62.850 63.200 0.331 0.000 0.785 89 S HN 0.304 nan 8.310 nan 0.000 0.495 90 N N 3.404 122.208 118.700 0.173 0.000 2.036 90 N HA -0.050 4.686 4.740 -0.007 0.000 0.195 90 N C 0.546 176.127 175.510 0.117 0.000 1.037 90 N CA 1.491 54.610 53.050 0.115 0.000 0.855 90 N CB -0.658 37.875 38.487 0.077 0.000 1.033 90 N HN 0.503 nan 8.380 nan 0.000 0.423 91 N N 0.303 119.091 118.700 0.147 0.000 2.380 91 N HA 0.156 4.892 4.740 -0.007 0.000 0.255 91 N C 0.974 176.597 175.510 0.187 0.000 1.158 91 N CA -0.099 53.037 53.050 0.144 0.000 0.878 91 N CB 0.400 38.966 38.487 0.132 0.000 1.138 91 N HN 0.271 nan 8.380 nan 0.000 0.509 92 I N 0.328 121.016 120.570 0.198 0.000 2.493 92 I HA -0.153 4.013 4.170 -0.007 0.000 0.254 92 I C 1.500 177.768 176.117 0.251 0.000 1.160 92 I CA 0.763 62.210 61.300 0.246 0.000 1.445 92 I CB 0.262 38.354 38.000 0.154 0.000 1.086 92 I HN 0.017 nan 8.210 nan 0.000 0.433 93 I N 0.202 120.871 120.570 0.165 0.000 2.142 93 I HA -0.255 3.911 4.170 -0.007 0.000 0.240 93 I C 2.619 178.848 176.117 0.186 0.000 1.078 93 I CA 1.368 62.763 61.300 0.158 0.000 1.343 93 I CB -1.417 36.647 38.000 0.106 0.000 1.046 93 I HN 0.192 nan 8.210 nan 0.000 0.405 94 S N 0.638 116.429 115.700 0.152 0.000 2.365 94 S HA -0.190 4.276 4.470 -0.007 0.000 0.225 94 S C 2.027 176.709 174.600 0.137 0.000 1.039 94 S CA 2.094 60.371 58.200 0.129 0.000 1.033 94 S CB -0.518 62.746 63.200 0.108 0.000 0.887 94 S HN 0.507 nan 8.310 nan 0.000 0.447 95 T N 1.677 116.335 114.554 0.173 0.000 2.684 95 T HA -0.063 4.283 4.350 -0.007 0.000 0.267 95 T C 1.436 176.137 174.700 0.002 0.000 1.036 95 T CA 1.369 63.541 62.100 0.120 0.000 1.148 95 T CB -0.487 68.502 68.868 0.201 0.000 0.863 95 T HN 0.314 nan 8.240 nan 0.000 0.436 96 F N 1.589 121.529 119.950 -0.016 0.000 2.259 96 F HA 0.001 4.524 4.527 -0.007 0.000 0.298 96 F C 2.681 178.469 175.800 -0.020 0.000 1.088 96 F CA 0.662 58.586 58.000 -0.126 0.000 1.358 96 F CB -0.621 38.317 39.000 -0.105 0.000 1.040 96 F HN 0.169 nan 8.300 nan 0.000 0.505 97 Q N 0.069 120.015 119.800 0.244 0.000 2.112 97 Q HA -0.243 4.093 4.340 -0.007 0.000 0.206 97 Q C 1.916 177.982 176.000 0.110 0.000 0.987 97 Q CA 1.720 57.646 55.803 0.204 0.000 0.858 97 Q CB -0.329 28.494 28.738 0.142 0.000 0.905 97 Q HN 0.394 nan 8.270 nan 0.000 0.420 98 N N 0.371 119.091 118.700 0.034 0.000 2.171 98 N HA -0.080 4.656 4.740 -0.007 0.000 0.184 98 N C 1.869 177.329 175.510 -0.083 0.000 1.021 98 N CA 0.877 53.917 53.050 -0.016 0.000 0.854 98 N CB -0.246 38.230 38.487 -0.019 0.000 0.994 98 N HN 0.203 nan 8.380 nan 0.000 0.426 99 L N -0.087 121.007 121.223 -0.214 0.000 2.079 99 L HA -0.171 4.165 4.340 -0.007 0.000 0.210 99 L C 1.636 178.353 176.870 -0.256 0.000 1.081 99 L CA 1.105 55.732 54.840 -0.356 0.000 0.752 99 L CB -0.497 41.118 42.059 -0.741 0.000 0.896 99 L HN 0.150 nan 8.230 nan 0.000 0.433 100 Y N 0.004 120.268 120.300 -0.061 0.000 2.632 100 Y HA -0.066 4.480 4.550 -0.007 0.000 0.301 100 Y C 2.075 177.957 175.900 -0.031 0.000 1.172 100 Y CA 0.380 58.465 58.100 -0.024 0.000 1.328 100 Y CB -0.591 37.885 38.460 0.026 0.000 1.016 100 Y HN 0.100 nan 8.280 nan 0.000 0.529 101 R N -0.217 120.326 120.500 0.072 0.000 2.319 101 R HA 0.059 4.395 4.340 -0.007 0.000 0.204 101 R C 0.843 177.139 176.300 -0.006 0.000 0.954 101 R CA 0.248 56.364 56.100 0.026 0.000 1.066 101 R CB -0.822 29.480 30.300 0.002 0.000 0.991 101 R HN 0.318 nan 8.270 nan 0.000 0.486 102 C N 0.126 119.418 119.300 -0.015 0.000 2.705 102 C HA 0.337 4.793 4.460 -0.007 0.000 0.365 102 C C -1.948 173.027 174.990 -0.025 0.000 1.353 102 C CA -2.223 56.769 59.018 -0.044 0.000 2.339 102 C CB 0.105 27.803 27.740 -0.070 0.000 2.576 102 C HN 0.102 nan 8.230 nan 0.000 0.716 103 P HA 0.204 nan 4.420 nan 0.000 0.267 103 P C 1.102 178.391 177.300 -0.018 0.000 1.200 103 P CA 0.961 64.041 63.100 -0.034 0.000 0.772 103 P CB 0.196 31.867 31.700 -0.049 0.000 0.855 104 G N 2.609 111.402 108.800 -0.012 0.000 2.513 104 G HA2 -0.304 3.652 3.960 -0.007 0.000 0.219 104 G HA3 -0.304 3.652 3.960 -0.007 0.000 0.219 104 G C 0.888 175.784 174.900 -0.007 0.000 1.160 104 G CA 1.192 46.289 45.100 -0.005 0.000 0.767 104 G HN 0.633 nan 8.290 nan 0.000 0.571 105 D N 0.186 120.577 120.400 -0.015 0.000 2.371 105 D HA 0.017 4.653 4.640 -0.007 0.000 0.221 105 D C 1.103 177.393 176.300 -0.017 0.000 0.986 105 D CA 0.710 54.700 54.000 -0.016 0.000 0.899 105 D CB -0.242 40.547 40.800 -0.019 0.000 0.902 105 D HN 0.200 nan 8.370 nan 0.000 0.530 106 D N 0.081 120.467 120.400 -0.024 0.000 2.354 106 D HA 0.040 4.676 4.640 -0.007 0.000 0.209 106 D C 1.649 177.937 176.300 -0.019 0.000 1.015 106 D CA 0.265 54.241 54.000 -0.040 0.000 0.867 106 D CB 0.159 40.915 40.800 -0.073 0.000 0.933 106 D HN 0.179 nan 8.370 nan 0.000 0.520 107 K N 0.389 120.803 120.400 0.023 0.000 2.063 107 K HA -0.133 4.183 4.320 -0.007 0.000 0.208 107 K C 2.106 178.751 176.600 0.074 0.000 1.048 107 K CA 1.391 57.732 56.287 0.090 0.000 0.928 107 K CB -0.084 32.476 32.500 0.101 0.000 0.713 107 K HN 0.135 nan 8.250 nan 0.000 0.442 108 S N 1.344 117.064 115.700 0.032 0.000 2.400 108 S HA -0.186 4.280 4.470 -0.007 0.000 0.232 108 S C 1.726 176.338 174.600 0.019 0.000 1.025 108 S CA 1.276 59.490 58.200 0.023 0.000 0.993 108 S CB -0.182 63.023 63.200 0.009 0.000 0.808 108 S HN 0.251 nan 8.310 nan 0.000 0.478 109 K N 0.799 121.203 120.400 0.006 0.000 2.148 109 K HA 0.122 4.438 4.320 -0.007 0.000 0.204 109 K C 2.051 178.637 176.600 -0.023 0.000 1.050 109 K CA 1.514 57.804 56.287 0.006 0.000 0.942 109 K CB -0.394 32.091 32.500 -0.025 0.000 0.724 109 K HN 0.453 nan 8.250 nan 0.000 0.446 110 I N 0.523 121.063 120.570 -0.050 0.000 2.202 110 I HA -0.249 3.917 4.170 -0.007 0.000 0.242 110 I C 2.146 178.256 176.117 -0.012 0.000 1.091 110 I CA 0.959 62.214 61.300 -0.074 0.000 1.368 110 I CB -0.259 37.689 38.000 -0.086 0.000 1.058 110 I HN -0.084 nan 8.210 nan 0.000 0.410 111 V N 0.590 120.534 119.914 0.051 0.000 2.343 111 V HA -0.286 3.829 4.120 -0.007 0.000 0.247 111 V C 2.518 178.602 176.094 -0.016 0.000 1.051 111 V CA 2.436 64.760 62.300 0.040 0.000 1.036 111 V CB -1.063 30.794 31.823 0.055 0.000 0.654 111 V HN 0.473 nan 8.190 nan 0.000 0.451 112 T N 0.178 114.723 114.554 -0.015 0.000 2.684 112 T HA -0.193 4.153 4.350 -0.007 0.000 0.267 112 T C 1.950 176.604 174.700 -0.076 0.000 1.036 112 T CA 1.809 63.896 62.100 -0.022 0.000 1.148 112 T CB -0.302 68.569 68.868 0.005 0.000 0.863 112 T HN 0.305 nan 8.240 nan 0.000 0.436 113 V N 1.453 121.281 119.914 -0.143 0.000 2.295 113 V HA -0.132 3.984 4.120 -0.007 0.000 0.246 113 V C 2.518 178.266 176.094 -0.576 0.000 1.049 113 V CA 1.499 63.575 62.300 -0.374 0.000 1.024 113 V CB -0.744 30.797 31.823 -0.470 0.000 0.648 113 V HN 0.430 nan 8.190 nan 0.000 0.447 114 L N 0.180 121.160 121.223 -0.405 0.000 2.042 114 L HA -0.206 4.130 4.340 -0.007 0.000 0.210 114 L C 2.497 179.350 176.870 -0.028 0.000 1.076 114 L CA 1.633 56.333 54.840 -0.233 0.000 0.749 114 L CB -0.748 41.235 42.059 -0.126 0.000 0.893 114 L HN 0.383 nan 8.230 nan 0.000 0.432 115 N N 0.002 118.688 118.700 -0.024 0.000 2.166 115 N HA -0.128 4.608 4.740 -0.007 0.000 0.186 115 N C 1.931 177.483 175.510 0.070 0.000 1.019 115 N CA 1.145 54.213 53.050 0.031 0.000 0.856 115 N CB -0.289 38.208 38.487 0.018 0.000 0.993 115 N HN 0.266 nan 8.380 nan 0.000 0.426 116 L N -0.869 120.384 121.223 0.050 0.000 2.046 116 L HA -0.142 4.194 4.340 -0.007 0.000 0.208 116 L C 2.140 179.178 176.870 0.280 0.000 1.077 116 L CA 0.846 55.756 54.840 0.116 0.000 0.747 116 L CB -0.336 41.768 42.059 0.074 0.000 0.896 116 L HN 0.230 nan 8.230 nan 0.000 0.432 117 W N 0.340 121.709 121.300 0.114 0.000 2.358 117 W HA -0.186 4.469 4.660 -0.008 0.000 0.303 117 W C 2.698 179.302 176.519 0.141 0.000 1.208 117 W CA 1.000 58.447 57.345 0.171 0.000 1.274 117 W CB -0.895 28.706 29.460 0.235 0.000 1.138 117 W HN 0.283 nan 8.180 nan 0.000 0.515 118 Q N 0.559 120.560 119.800 0.334 0.000 2.016 118 Q HA -0.210 4.126 4.340 -0.007 0.000 0.200 118 Q C 2.402 178.494 176.000 0.152 0.000 0.978 118 Q CA 1.998 57.924 55.803 0.205 0.000 0.833 118 Q CB -0.358 28.465 28.738 0.142 0.000 0.895 118 Q HN 0.114 nan 8.270 nan 0.000 0.427 119 K N -0.076 120.406 120.400 0.136 0.000 2.063 119 K HA -0.158 4.158 4.320 -0.007 0.000 0.208 119 K C 0.896 177.556 176.600 0.100 0.000 1.048 119 K CA 1.533 57.880 56.287 0.100 0.000 0.928 119 K CB 0.047 32.598 32.500 0.086 0.000 0.713 119 K HN 0.233 nan 8.250 nan 0.000 0.442 120 N N 1.473 120.251 118.700 0.130 0.000 2.268 120 N HA 0.003 4.739 4.740 -0.007 0.000 0.204 120 N C -0.657 174.908 175.510 0.091 0.000 1.124 120 N CA 0.145 53.260 53.050 0.108 0.000 0.838 120 N CB 0.227 38.788 38.487 0.124 0.000 0.994 120 N HN 0.202 nan 8.380 nan 0.000 0.489 121 N N 0.008 118.769 118.700 0.102 0.000 2.721 121 N HA -0.147 4.589 4.740 -0.007 0.000 0.249 121 N C 0.942 176.464 175.510 0.021 0.000 1.072 121 N CA 0.314 53.406 53.050 0.070 0.000 0.710 121 N CB -1.434 37.078 38.487 0.041 0.000 0.993 121 N HN 0.080 nan 8.380 nan 0.000 0.547 122 V N -1.453 118.485 119.914 0.039 0.000 2.358 122 V HA -0.059 4.056 4.120 -0.007 0.000 0.246 122 V C 1.017 176.881 176.094 -0.383 0.000 1.047 122 V CA 1.778 63.987 62.300 -0.151 0.000 1.035 122 V CB -0.227 31.513 31.823 -0.139 0.000 0.658 122 V HN 0.252 nan 8.190 nan 0.000 0.452 123 F N -0.901 118.971 119.950 -0.129 0.000 2.598 123 F HA 0.503 5.025 4.527 -0.008 0.000 0.327 123 F C 0.403 176.199 175.800 -0.006 0.000 1.057 123 F CA -1.396 56.545 58.000 -0.097 0.000 0.957 123 F CB 1.167 40.095 39.000 -0.122 0.000 1.278 123 F HN -0.226 nan 8.300 nan 0.000 0.484 124 K N 0.132 120.650 120.400 0.196 0.000 2.326 124 K HA 0.136 4.452 4.320 -0.007 0.000 0.275 124 K C 0.892 177.570 176.600 0.130 0.000 1.018 124 K CA -0.077 56.284 56.287 0.123 0.000 0.962 124 K CB 1.033 33.586 32.500 0.088 0.000 0.953 124 K HN 0.630 nan 8.250 nan 0.000 0.475 125 S N 1.798 117.556 115.700 0.097 0.000 2.370 125 S HA -0.211 4.255 4.470 -0.007 0.000 0.226 125 S C 1.790 176.429 174.600 0.064 0.000 1.033 125 S CA 1.570 59.821 58.200 0.083 0.000 1.011 125 S CB -0.096 63.143 63.200 0.065 0.000 0.852 125 S HN 0.730 nan 8.310 nan 0.000 0.457 126 E N -0.034 120.201 120.200 0.057 0.000 2.130 126 E HA -0.175 4.171 4.350 -0.007 0.000 0.196 126 E C 1.720 178.346 176.600 0.044 0.000 0.998 126 E CA 1.450 57.878 56.400 0.046 0.000 0.806 126 E CB -0.083 29.643 29.700 0.044 0.000 0.738 126 E HN 0.471 nan 8.360 nan 0.000 0.459 127 I N 0.696 121.303 120.570 0.061 0.000 2.406 127 I HA -0.155 4.011 4.170 -0.007 0.000 0.249 127 I C 2.359 178.471 176.117 -0.007 0.000 1.122 127 I CA 0.831 62.158 61.300 0.046 0.000 1.431 127 I CB -0.775 37.286 38.000 0.101 0.000 1.087 127 I HN 0.214 nan 8.210 nan 0.000 0.424 128 I N 0.162 120.745 120.570 0.021 0.000 2.353 128 I HA -0.260 3.906 4.170 -0.007 0.000 0.248 128 I C 2.567 178.667 176.117 -0.027 0.000 1.119 128 I CA 0.756 62.049 61.300 -0.011 0.000 1.417 128 I CB -0.238 37.812 38.000 0.083 0.000 1.078 128 I HN 0.178 nan 8.210 nan 0.000 0.421 129 Q N 1.431 121.234 119.800 0.006 0.000 2.061 129 Q HA -0.162 4.174 4.340 -0.007 0.000 0.204 129 Q C -0.623 175.376 176.000 -0.000 0.000 0.984 129 Q CA 2.201 58.009 55.803 0.009 0.000 0.846 129 Q CB -1.310 27.440 28.738 0.020 0.000 0.902 129 Q HN 0.269 nan 8.270 nan 0.000 0.421 130 P HA -0.111 nan 4.420 nan 0.000 0.218 130 P C 0.853 178.154 177.300 0.000 0.000 1.149 130 P CA 1.060 64.162 63.100 0.004 0.000 0.817 130 P CB -0.090 31.615 31.700 0.009 0.000 0.785 131 L N -1.635 119.555 121.223 -0.056 0.000 2.046 131 L HA -0.154 4.182 4.340 -0.007 0.000 0.208 131 L C 2.426 179.323 176.870 0.045 0.000 1.077 131 L CA 1.334 56.124 54.840 -0.083 0.000 0.747 131 L CB -1.028 40.751 42.059 -0.466 0.000 0.896 131 L HN -0.025 nan 8.230 nan 0.000 0.432 132 L N -0.480 120.746 121.223 0.006 0.000 2.056 132 L HA -0.198 4.138 4.340 -0.007 0.000 0.207 132 L C 2.296 179.176 176.870 0.017 0.000 1.078 132 L CA 0.995 55.855 54.840 0.033 0.000 0.749 132 L CB -0.606 41.465 42.059 0.018 0.000 0.901 132 L HN 0.240 nan 8.230 nan 0.000 0.433 133 D N -0.095 120.313 120.400 0.013 0.000 2.133 133 D HA -0.236 4.400 4.640 -0.007 0.000 0.195 133 D C 2.285 178.578 176.300 -0.012 0.000 0.997 133 D CA 1.469 55.475 54.000 0.011 0.000 0.840 133 D CB -0.164 40.646 40.800 0.017 0.000 0.947 133 D HN 0.289 nan 8.370 nan 0.000 0.452 134 M N 0.374 119.960 119.600 -0.023 0.000 2.108 134 M HA -0.168 4.308 4.480 -0.007 0.000 0.261 134 M C 2.286 178.372 176.300 -0.357 0.000 1.066 134 M CA 1.477 56.711 55.300 -0.109 0.000 1.107 134 M CB -0.161 32.448 32.600 0.014 0.000 1.356 134 M HN 0.007 nan 8.290 nan 0.000 0.406 135 A N 0.357 122.950 122.820 -0.377 0.000 1.865 135 A HA -0.116 4.200 4.320 -0.007 0.000 0.217 135 A C 2.350 179.810 177.584 -0.208 0.000 1.191 135 A CA 2.079 53.863 52.037 -0.421 0.000 0.623 135 A CB -1.065 17.885 19.000 -0.082 0.000 0.826 135 A HN 0.512 nan 8.150 nan 0.000 0.444 136 A N -0.286 122.478 122.820 -0.093 0.000 1.933 136 A HA 0.150 4.466 4.320 -0.007 0.000 0.218 136 A C 2.501 180.113 177.584 0.047 0.000 1.175 136 A CA 2.170 54.188 52.037 -0.031 0.000 0.628 136 A CB -1.003 18.020 19.000 0.038 0.000 0.814 136 A HN 1.089 nan 8.150 nan 0.000 0.444 137 A N -0.259 122.597 122.820 0.060 0.000 1.902 137 A HA -0.036 4.280 4.320 -0.007 0.000 0.217 137 A C 2.144 179.865 177.584 0.229 0.000 1.181 137 A CA 1.476 53.610 52.037 0.162 0.000 0.623 137 A CB -0.601 18.485 19.000 0.143 0.000 0.818 137 A HN 0.472 nan 8.150 nan 0.000 0.443 138 L N -0.931 120.326 121.223 0.056 0.000 2.131 138 L HA -0.195 4.141 4.340 -0.007 0.000 0.210 138 L C 2.501 179.379 176.870 0.013 0.000 1.092 138 L CA 1.518 56.376 54.840 0.030 0.000 0.759 138 L CB -0.478 41.508 42.059 -0.121 0.000 0.903 138 L HN 0.445 nan 8.230 nan 0.000 0.435 139 E N -0.885 119.272 120.200 -0.072 0.000 2.150 139 E HA -0.198 4.148 4.350 -0.007 0.000 0.193 139 E C 1.969 178.458 176.600 -0.186 0.000 0.985 139 E CA 1.051 57.360 56.400 -0.151 0.000 0.814 139 E CB 0.006 29.567 29.700 -0.231 0.000 0.752 139 E HN 0.577 nan 8.360 nan 0.000 0.466 140 H N -1.445 117.591 119.070 -0.057 0.000 2.436 140 H HA 0.060 4.612 4.556 -0.006 0.000 0.294 140 H C 0.536 175.784 175.328 -0.133 0.000 1.048 140 H CA 0.510 56.488 56.048 -0.116 0.000 1.353 140 H CB 0.152 29.800 29.762 -0.190 0.000 1.414 140 H HN 0.125 nan 8.280 nan 0.000 0.536 141 H N 0.000 119.117 119.070 0.078 0.000 2.539 141 H HA 0.000 4.552 4.556 -0.007 0.000 0.296 141 H CA 0.000 56.070 56.048 0.036 0.000 1.023 141 H CB 0.000 29.771 29.762 0.016 0.000 1.292 141 H HN 0.000 nan 8.280 nan 0.000 0.496