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 3o4o_1_A DATA FIRST_RESID 1 DATA SEQUENCE APVRSLNCTL RDSQQKSLVM SGPYELKALH LQGQDMEQQV VFSMSFVQGE DATA SEQUENCE ESNDKIPVAL GLKEKNLYLS CVLKDDKPTL QLESVDPKNY PKKKMEKRFV DATA SEQUENCE FNKIEINNKL EFESAQFPNW YISTSQAENM PVFLGGTKGG QDITDFTMQF DATA SEQUENCE VS 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 0.000 177.587 177.584 0.006 0.000 1.274 1 A CA 0.000 52.041 52.037 0.007 0.000 0.836 1 A CB 0.000 19.008 19.000 0.013 0.000 0.831 2 P HA 0.415 nan 4.420 nan 0.000 0.206 2 P C -0.028 177.280 177.300 0.013 0.000 1.198 2 P CA 1.364 64.465 63.100 0.000 0.000 0.902 2 P CB -0.194 31.504 31.700 -0.003 0.000 0.740 3 V N -2.858 117.067 119.914 0.019 0.000 2.686 3 V HA 0.516 4.635 4.120 -0.001 0.000 0.306 3 V C -0.484 175.617 176.094 0.011 0.000 1.065 3 V CA -1.166 61.153 62.300 0.031 0.000 0.894 3 V CB 2.236 34.078 31.823 0.032 0.000 1.004 3 V HN -0.003 nan 8.190 nan 0.000 0.424 4 R N 3.360 123.878 120.500 0.031 0.000 2.387 4 R HA 0.355 4.695 4.340 -0.001 0.000 0.321 4 R C 0.673 176.875 176.300 -0.163 0.000 1.174 4 R CA 0.350 56.447 56.100 -0.005 0.000 1.002 4 R CB 0.455 30.809 30.300 0.089 0.000 1.028 4 R HN 1.046 nan 8.270 nan 0.000 0.482 5 S N 3.159 118.768 115.700 -0.151 0.000 2.719 5 S HA 0.626 5.096 4.470 -0.001 0.000 0.285 5 S C -0.301 174.183 174.600 -0.194 0.000 1.137 5 S CA -0.916 57.153 58.200 -0.219 0.000 1.012 5 S CB 1.734 64.882 63.200 -0.088 0.000 1.134 5 S HN 0.416 nan 8.310 nan 0.000 0.544 6 L N 1.102 122.220 121.223 -0.176 0.000 2.592 6 L HA 0.498 4.837 4.340 -0.001 0.000 0.258 6 L C -2.239 174.588 176.870 -0.073 0.000 0.926 6 L CA -0.501 54.242 54.840 -0.161 0.000 0.885 6 L CB 1.709 43.604 42.059 -0.273 0.000 1.380 6 L HN 0.889 nan 8.230 nan 0.000 0.415 7 N N 3.426 122.099 118.700 -0.046 0.000 2.499 7 N HA 0.726 5.466 4.740 -0.001 0.000 0.281 7 N C -0.185 175.395 175.510 0.117 0.000 1.098 7 N CA -0.164 52.902 53.050 0.027 0.000 0.979 7 N CB 1.297 39.787 38.487 0.005 0.000 1.121 7 N HN 0.831 nan 8.380 nan 0.000 0.466 8 C N -1.375 118.036 119.300 0.186 0.000 3.295 8 C HA 0.843 5.303 4.460 -0.001 0.000 0.341 8 C C -0.850 174.281 174.990 0.235 0.000 1.418 8 C CA -1.074 58.103 59.018 0.265 0.000 1.240 8 C CB 1.181 29.164 27.740 0.406 0.000 1.562 8 C HN 0.801 nan 8.230 nan 0.000 0.457 9 T N 0.348 115.016 114.554 0.189 0.000 2.840 9 T HA 0.658 5.008 4.350 -0.001 0.000 0.287 9 T C -0.651 174.125 174.700 0.127 0.000 0.991 9 T CA -0.504 61.702 62.100 0.177 0.000 0.964 9 T CB 0.802 69.722 68.868 0.087 0.000 0.954 9 T HN 0.831 nan 8.240 nan 0.000 0.438 10 L N 3.290 124.589 121.223 0.126 0.000 2.399 10 L HA 0.734 5.073 4.340 -0.001 0.000 0.266 10 L C 0.658 177.530 176.870 0.004 0.000 1.114 10 L CA -0.996 53.843 54.840 -0.001 0.000 0.804 10 L CB 0.901 42.826 42.059 -0.223 0.000 1.146 10 L HN 0.811 nan 8.230 nan 0.000 0.451 11 R N 0.204 120.727 120.500 0.039 0.000 2.566 11 R HA 0.362 4.702 4.340 -0.001 0.000 0.271 11 R C -1.504 174.905 176.300 0.180 0.000 1.071 11 R CA -0.863 55.276 56.100 0.066 0.000 0.915 11 R CB 1.819 32.148 30.300 0.047 0.000 1.228 11 R HN 0.652 nan 8.270 nan 0.000 0.449 12 D N 2.201 122.741 120.400 0.234 0.000 2.398 12 D HA 0.113 4.753 4.640 -0.001 0.000 0.264 12 D C 0.294 176.656 176.300 0.104 0.000 1.263 12 D CA -0.366 53.837 54.000 0.339 0.000 1.037 12 D CB 0.378 41.388 40.800 0.350 0.000 1.101 12 D HN 0.469 nan 8.370 nan 0.000 0.551 13 S N -1.323 114.379 115.700 0.003 0.000 2.402 13 S HA -0.139 4.331 4.470 -0.001 0.000 0.229 13 S C 1.323 175.926 174.600 0.005 0.000 1.021 13 S CA 0.889 59.069 58.200 -0.033 0.000 0.974 13 S CB -0.314 62.828 63.200 -0.096 0.000 0.800 13 S HN 0.510 nan 8.310 nan 0.000 0.484 14 Q N 0.486 120.301 119.800 0.026 0.000 2.242 14 Q HA 0.225 4.565 4.340 -0.001 0.000 0.246 14 Q C -0.135 175.935 176.000 0.116 0.000 0.883 14 Q CA -0.194 55.650 55.803 0.068 0.000 0.984 14 Q CB 0.258 29.042 28.738 0.077 0.000 1.096 14 Q HN 0.254 nan 8.270 nan 0.000 0.452 15 Q N -1.533 118.314 119.800 0.079 0.000 2.282 15 Q HA -0.211 4.128 4.340 -0.001 0.000 0.182 15 Q C -0.527 175.494 176.000 0.036 0.000 0.609 15 Q CA 1.209 57.067 55.803 0.091 0.000 1.397 15 Q CB -1.308 27.520 28.738 0.150 0.000 1.458 15 Q HN 0.425 nan 8.270 nan 0.000 0.852 16 K N 1.607 121.948 120.400 -0.099 0.000 2.489 16 K HA 0.234 4.554 4.320 -0.001 0.000 0.278 16 K C 0.494 177.039 176.600 -0.092 0.000 1.000 16 K CA 0.266 56.394 56.287 -0.265 0.000 1.012 16 K CB 0.486 32.794 32.500 -0.320 0.000 0.903 16 K HN 0.079 nan 8.250 nan 0.000 0.485 17 S N 1.785 117.434 115.700 -0.084 0.000 2.661 17 S HA 0.315 4.784 4.470 -0.001 0.000 0.265 17 S C -0.398 174.176 174.600 -0.044 0.000 1.225 17 S CA -0.673 57.505 58.200 -0.036 0.000 0.986 17 S CB 0.527 63.716 63.200 -0.019 0.000 1.008 17 S HN 0.294 nan 8.310 nan 0.000 0.565 18 L N 2.318 123.522 121.223 -0.032 0.000 2.462 18 L HA 0.513 4.852 4.340 -0.001 0.000 0.255 18 L C -0.713 176.122 176.870 -0.058 0.000 1.076 18 L CA -0.264 54.555 54.840 -0.035 0.000 0.920 18 L CB 0.688 42.752 42.059 0.008 0.000 1.214 18 L HN 0.460 nan 8.230 nan 0.000 0.472 19 V N 4.627 124.503 119.914 -0.063 0.000 2.547 19 V HA 0.535 4.655 4.120 -0.001 0.000 0.299 19 V C 0.322 176.365 176.094 -0.085 0.000 1.040 19 V CA -0.658 61.595 62.300 -0.078 0.000 0.913 19 V CB 2.110 33.900 31.823 -0.055 0.000 0.992 19 V HN 0.745 nan 8.190 nan 0.000 0.449 20 M N 4.939 124.476 119.600 -0.106 0.000 2.247 20 M HA 0.435 4.915 4.480 -0.001 0.000 0.326 20 M C -0.438 175.821 176.300 -0.069 0.000 1.134 20 M CA 0.392 55.631 55.300 -0.102 0.000 1.136 20 M CB 1.474 33.999 32.600 -0.125 0.000 1.454 20 M HN 0.727 nan 8.290 nan 0.000 0.467 21 S N 2.707 118.368 115.700 -0.064 0.000 2.730 21 S HA 0.406 4.876 4.470 -0.001 0.000 0.150 21 S C -0.253 174.351 174.600 0.007 0.000 1.139 21 S CA -0.453 57.732 58.200 -0.025 0.000 1.155 21 S CB 0.748 63.934 63.200 -0.023 0.000 1.682 21 S HN 1.033 nan 8.310 nan 0.000 0.452 22 G N 2.209 111.037 108.800 0.048 0.000 3.064 22 G HA2 0.350 4.310 3.960 -0.001 0.000 0.151 22 G HA3 0.350 4.310 3.960 -0.001 0.000 0.151 22 G C -2.228 172.777 174.900 0.175 0.000 1.489 22 G CA -0.376 44.844 45.100 0.200 0.000 1.066 22 G HN 0.357 nan 8.290 nan 0.000 0.740 23 P HA 0.191 nan 4.420 nan 0.000 0.258 23 P C 0.197 177.546 177.300 0.082 0.000 1.559 23 P CA -0.102 63.025 63.100 0.046 0.000 0.855 23 P CB -0.695 31.009 31.700 0.007 0.000 1.594 24 Y N -1.119 119.172 120.300 -0.015 0.000 2.490 24 Y HA 0.375 4.924 4.550 -0.000 0.000 0.281 24 Y C 0.189 176.091 175.900 0.004 0.000 1.174 24 Y CA -0.376 57.721 58.100 -0.005 0.000 1.295 24 Y CB 0.196 38.656 38.460 -0.000 0.000 1.062 24 Y HN -0.060 nan 8.280 nan 0.000 0.522 25 E N 0.407 120.354 120.200 -0.421 0.000 2.416 25 E HA 0.494 4.844 4.350 -0.001 0.000 0.280 25 E C -1.791 174.676 176.600 -0.222 0.000 1.055 25 E CA -0.837 55.306 56.400 -0.428 0.000 0.825 25 E CB 2.074 31.320 29.700 -0.757 0.000 1.312 25 E HN 0.079 nan 8.360 nan 0.000 0.452 26 L N 1.191 122.325 121.223 -0.148 0.000 2.323 26 L HA 0.644 4.984 4.340 -0.001 0.000 0.265 26 L C -0.658 176.172 176.870 -0.068 0.000 1.012 26 L CA -0.787 53.996 54.840 -0.094 0.000 0.820 26 L CB 2.027 44.050 42.059 -0.061 0.000 1.334 26 L HN 0.373 nan 8.230 nan 0.000 0.427 27 K N 0.717 121.085 120.400 -0.053 0.000 2.482 27 K HA 0.775 5.095 4.320 -0.001 0.000 0.257 27 K C -1.349 175.234 176.600 -0.029 0.000 0.969 27 K CA -0.745 55.525 56.287 -0.029 0.000 0.842 27 K CB 2.608 35.090 32.500 -0.029 0.000 1.359 27 K HN 0.607 nan 8.250 nan 0.000 0.441 28 A N 3.209 126.018 122.820 -0.017 0.000 2.409 28 A HA 0.584 4.903 4.320 -0.001 0.000 0.300 28 A C -0.817 176.724 177.584 -0.071 0.000 1.273 28 A CA -0.686 51.328 52.037 -0.038 0.000 0.774 28 A CB 0.027 19.020 19.000 -0.012 0.000 1.144 28 A HN 0.662 nan 8.150 nan 0.000 0.472 29 L N -0.848 120.316 121.223 -0.100 0.000 2.403 29 L HA 0.708 5.048 4.340 -0.001 0.000 0.253 29 L C -1.055 175.713 176.870 -0.171 0.000 1.045 29 L CA -1.136 53.629 54.840 -0.125 0.000 0.845 29 L CB 1.309 43.354 42.059 -0.023 0.000 1.447 29 L HN 0.572 nan 8.230 nan 0.000 0.411 30 H N 1.392 120.473 119.070 0.019 0.000 2.800 30 H HA 0.482 5.038 4.556 -0.001 0.000 0.291 30 H C -0.594 174.740 175.328 0.010 0.000 1.076 30 H CA -0.001 56.056 56.048 0.015 0.000 1.452 30 H CB 0.921 30.692 29.762 0.015 0.000 1.461 30 H HN 0.319 nan 8.280 nan 0.000 0.488 31 L N 4.051 125.335 121.223 0.102 0.000 2.265 31 L HA 0.147 4.487 4.340 -0.001 0.000 0.288 31 L C 0.568 177.475 176.870 0.061 0.000 1.058 31 L CA -0.714 54.162 54.840 0.061 0.000 0.809 31 L CB 0.738 42.815 42.059 0.029 0.000 1.179 31 L HN 0.553 nan 8.230 nan 0.000 0.429 32 Q N 1.634 121.462 119.800 0.046 0.000 2.624 32 Q HA -0.042 4.297 4.340 -0.001 0.000 0.256 32 Q C 1.265 177.279 176.000 0.024 0.000 1.119 32 Q CA 0.733 56.555 55.803 0.031 0.000 0.995 32 Q CB 0.615 29.366 28.738 0.022 0.000 1.318 32 Q HN 0.891 nan 8.270 nan 0.000 0.534 33 G N 0.717 109.527 108.800 0.018 0.000 2.459 33 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.217 33 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.217 33 G C 0.957 175.863 174.900 0.011 0.000 1.183 33 G CA 0.602 45.710 45.100 0.014 0.000 0.776 33 G HN 0.589 nan 8.290 nan 0.000 0.552 34 Q N -0.167 119.638 119.800 0.009 0.000 2.431 34 Q HA 0.037 4.376 4.340 -0.001 0.000 0.210 34 Q C 0.467 176.471 176.000 0.005 0.000 0.958 34 Q CA 0.258 56.064 55.803 0.006 0.000 0.957 34 Q CB 0.313 29.054 28.738 0.005 0.000 1.007 34 Q HN 0.308 nan 8.270 nan 0.000 0.511 35 D N -1.178 119.226 120.400 0.007 0.000 2.527 35 D HA 0.105 4.745 4.640 -0.001 0.000 0.224 35 D C 1.188 177.489 176.300 0.002 0.000 1.217 35 D CA -0.022 53.981 54.000 0.005 0.000 0.819 35 D CB 0.526 41.331 40.800 0.008 0.000 1.061 35 D HN 0.086 nan 8.370 nan 0.000 0.515 36 M N 0.082 119.685 119.600 0.005 0.000 2.080 36 M HA -0.114 4.366 4.480 -0.001 0.000 0.260 36 M C 1.265 177.562 176.300 -0.005 0.000 1.068 36 M CA 1.286 56.589 55.300 0.004 0.000 1.109 36 M CB -0.335 32.271 32.600 0.009 0.000 1.342 36 M HN -0.076 nan 8.290 nan 0.000 0.405 37 E N 0.455 120.650 120.200 -0.008 0.000 2.335 37 E HA -0.086 4.264 4.350 -0.001 0.000 0.191 37 E C 1.265 177.848 176.600 -0.028 0.000 1.150 37 E CA 0.288 56.678 56.400 -0.017 0.000 1.001 37 E CB -0.252 29.439 29.700 -0.015 0.000 1.127 37 E HN 0.311 nan 8.360 nan 0.000 0.462 38 Q N 0.018 119.801 119.800 -0.027 0.000 2.302 38 Q HA 0.009 4.349 4.340 -0.001 0.000 0.202 38 Q C 0.068 176.035 176.000 -0.056 0.000 0.936 38 Q CA 0.230 56.011 55.803 -0.037 0.000 0.886 38 Q CB 0.165 28.888 28.738 -0.026 0.000 0.986 38 Q HN 0.446 nan 8.270 nan 0.000 0.487 39 Q N 0.759 120.529 119.800 -0.051 0.000 2.300 39 Q HA 0.134 4.474 4.340 -0.001 0.000 0.280 39 Q C 0.054 175.985 176.000 -0.114 0.000 1.033 39 Q CA -0.128 55.635 55.803 -0.067 0.000 0.903 39 Q CB 0.463 29.179 28.738 -0.037 0.000 1.195 39 Q HN 0.110 nan 8.270 nan 0.000 0.386 40 V N 1.466 121.270 119.914 -0.184 0.000 2.901 40 V HA 0.171 4.290 4.120 -0.001 0.000 0.307 40 V C 0.069 175.950 176.094 -0.355 0.000 1.084 40 V CA -0.576 61.528 62.300 -0.327 0.000 1.184 40 V CB 1.124 32.630 31.823 -0.528 0.000 0.941 40 V HN 0.661 nan 8.190 nan 0.000 0.493 41 V N 5.826 125.525 119.914 -0.359 0.000 2.513 41 V HA 0.614 4.734 4.120 -0.001 0.000 0.299 41 V C -0.457 175.413 176.094 -0.372 0.000 1.035 41 V CA -0.627 61.524 62.300 -0.247 0.000 0.889 41 V CB 1.492 33.248 31.823 -0.111 0.000 0.988 41 V HN 0.807 nan 8.190 nan 0.000 0.440 42 F N 3.331 123.227 119.950 -0.090 0.000 2.422 42 F HA 0.453 4.980 4.527 -0.000 0.000 0.333 42 F C 0.861 176.598 175.800 -0.105 0.000 1.095 42 F CA -0.166 57.758 58.000 -0.125 0.000 1.038 42 F CB 2.012 40.932 39.000 -0.134 0.000 1.156 42 F HN 0.343 nan 8.300 nan 0.000 0.483 43 S N 4.475 120.203 115.700 0.047 0.000 2.464 43 S HA 0.314 4.784 4.470 -0.001 0.000 0.313 43 S C -0.264 174.353 174.600 0.029 0.000 1.078 43 S CA -0.593 57.611 58.200 0.007 0.000 1.096 43 S CB 0.076 63.253 63.200 -0.037 0.000 1.032 43 S HN 0.591 nan 8.310 nan 0.000 0.498 44 M N 4.580 124.185 119.600 0.008 0.000 2.188 44 M HA 0.453 4.933 4.480 -0.001 0.000 0.357 44 M C -0.552 175.632 176.300 -0.193 0.000 1.204 44 M CA -0.032 55.244 55.300 -0.039 0.000 1.095 44 M CB 0.494 33.094 32.600 -0.001 0.000 1.604 44 M HN 0.508 nan 8.290 nan 0.000 0.464 45 S N 3.891 119.490 115.700 -0.168 0.000 2.541 45 S HA 0.640 5.110 4.470 -0.001 0.000 0.280 45 S C -1.069 173.415 174.600 -0.193 0.000 1.112 45 S CA -0.902 57.114 58.200 -0.308 0.000 0.925 45 S CB 0.973 64.137 63.200 -0.060 0.000 1.067 45 S HN 0.565 nan 8.310 nan 0.000 0.479 46 F N 1.911 121.922 119.950 0.101 0.000 2.444 46 F HA 0.388 4.915 4.527 -0.001 0.000 0.360 46 F C 1.207 177.053 175.800 0.076 0.000 1.106 46 F CA -1.146 56.909 58.000 0.093 0.000 1.170 46 F CB 0.548 39.593 39.000 0.075 0.000 1.113 46 F HN 0.425 nan 8.300 nan 0.000 0.521 47 V N 1.427 121.488 119.914 0.246 0.000 2.825 47 V HA -0.066 4.054 4.120 -0.001 0.000 0.246 47 V C 0.924 177.087 176.094 0.115 0.000 1.068 47 V CA 0.581 62.968 62.300 0.144 0.000 1.088 47 V CB -0.747 31.145 31.823 0.114 0.000 0.733 47 V HN 0.918 nan 8.190 nan 0.000 0.468 48 Q N -0.367 119.511 119.800 0.131 0.000 2.454 48 Q HA -0.198 4.142 4.340 -0.001 0.000 0.307 48 Q C 1.027 177.058 176.000 0.052 0.000 1.430 48 Q CA 0.447 56.299 55.803 0.082 0.000 0.786 48 Q CB -1.354 27.425 28.738 0.067 0.000 1.115 48 Q HN 0.618 nan 8.270 nan 0.000 0.389 49 G N 0.130 108.962 108.800 0.053 0.000 2.430 49 G HA2 -0.041 3.919 3.960 -0.001 0.000 0.216 49 G HA3 -0.041 3.919 3.960 -0.001 0.000 0.216 49 G C 0.278 175.191 174.900 0.021 0.000 1.146 49 G CA 0.650 45.766 45.100 0.027 0.000 0.793 49 G HN 0.291 nan 8.290 nan 0.000 0.537 50 E N -0.090 120.128 120.200 0.030 0.000 2.397 50 E HA 0.261 4.611 4.350 -0.001 0.000 0.293 50 E C -1.572 175.043 176.600 0.026 0.000 0.930 50 E CA -0.481 55.934 56.400 0.024 0.000 0.793 50 E CB 1.819 31.533 29.700 0.023 0.000 1.259 50 E HN 0.001 nan 8.360 nan 0.000 0.406 51 E N 0.741 120.951 120.200 0.017 0.000 2.313 51 E HA 0.587 4.936 4.350 -0.001 0.000 0.276 51 E C -0.749 175.859 176.600 0.013 0.000 1.031 51 E CA 0.013 56.420 56.400 0.012 0.000 0.857 51 E CB 1.253 30.956 29.700 0.006 0.000 1.040 51 E HN 0.284 nan 8.360 nan 0.000 0.408 52 S N 1.808 117.514 115.700 0.010 0.000 2.606 52 S HA 0.134 4.604 4.470 -0.001 0.000 0.290 52 S C -0.276 174.327 174.600 0.005 0.000 1.103 52 S CA -0.745 57.462 58.200 0.011 0.000 0.870 52 S CB 0.146 63.358 63.200 0.021 0.000 1.077 52 S HN 0.480 nan 8.310 nan 0.000 0.448 53 N N 2.637 121.338 118.700 0.002 0.000 2.309 53 N HA -0.054 4.686 4.740 -0.001 0.000 0.182 53 N C 0.814 176.323 175.510 -0.000 0.000 1.018 53 N CA 1.344 54.392 53.050 -0.003 0.000 0.876 53 N CB -0.056 38.429 38.487 -0.003 0.000 0.972 53 N HN 0.502 nan 8.380 nan 0.000 0.434 54 D N 0.795 121.200 120.400 0.008 0.000 2.106 54 D HA -0.002 4.638 4.640 -0.001 0.000 0.203 54 D C 0.149 176.463 176.300 0.022 0.000 0.977 54 D CA 1.122 55.130 54.000 0.013 0.000 0.844 54 D CB -0.016 40.797 40.800 0.022 0.000 1.002 54 D HN 0.283 nan 8.370 nan 0.000 0.461 55 K N 0.831 121.251 120.400 0.035 0.000 2.227 55 K HA 0.474 4.794 4.320 -0.001 0.000 0.280 55 K C -0.237 176.392 176.600 0.049 0.000 1.041 55 K CA -0.193 56.127 56.287 0.055 0.000 0.905 55 K CB 2.141 34.682 32.500 0.068 0.000 1.068 55 K HN -0.018 nan 8.250 nan 0.000 0.470 56 I N 5.237 125.846 120.570 0.064 0.000 2.359 56 I HA 0.202 4.372 4.170 -0.001 0.000 0.284 56 I C -2.298 173.904 176.117 0.143 0.000 1.018 56 I CA -2.678 58.658 61.300 0.059 0.000 1.173 56 I CB 1.528 39.534 38.000 0.011 0.000 1.326 56 I HN 0.252 nan 8.210 nan 0.000 0.462 57 P HA 0.040 nan 4.420 nan 0.000 0.267 57 P C -0.877 176.588 177.300 0.276 0.000 1.209 57 P CA 0.072 63.282 63.100 0.184 0.000 0.763 57 P CB 0.523 32.298 31.700 0.125 0.000 0.816 58 V N 0.746 120.857 119.914 0.327 0.000 2.668 58 V HA 0.856 4.975 4.120 -0.001 0.000 0.304 58 V C -0.742 175.537 176.094 0.309 0.000 1.071 58 V CA -1.391 61.129 62.300 0.366 0.000 0.894 58 V CB 1.765 33.858 31.823 0.451 0.000 1.008 58 V HN 0.505 nan 8.190 nan 0.000 0.425 59 A N 6.381 129.350 122.820 0.248 0.000 2.292 59 A HA 0.941 5.260 4.320 -0.001 0.000 0.319 59 A C -0.363 177.362 177.584 0.235 0.000 1.206 59 A CA -0.651 51.548 52.037 0.270 0.000 0.835 59 A CB 0.968 20.124 19.000 0.259 0.000 1.164 59 A HN 1.997 nan 8.150 nan 0.000 0.505 60 L N 0.883 122.230 121.223 0.207 0.000 2.386 60 L HA 1.021 5.360 4.340 -0.001 0.000 0.271 60 L C -0.140 176.770 176.870 0.068 0.000 0.993 60 L CA -0.588 54.305 54.840 0.088 0.000 0.819 60 L CB 2.155 44.129 42.059 -0.142 0.000 1.294 60 L HN 0.731 nan 8.230 nan 0.000 0.414 61 G N 2.575 111.270 108.800 -0.175 0.000 2.672 61 G HA2 0.627 4.587 3.960 -0.001 0.000 0.292 61 G HA3 0.627 4.587 3.960 -0.001 0.000 0.292 61 G C -1.194 173.403 174.900 -0.503 0.000 1.375 61 G CA -1.153 43.517 45.100 -0.717 0.000 0.890 61 G HN 0.654 nan 8.290 nan 0.000 0.476 62 L N 0.826 121.748 121.223 -0.502 0.000 2.367 62 L HA 0.340 4.679 4.340 -0.001 0.000 0.275 62 L C 0.785 177.459 176.870 -0.326 0.000 1.129 62 L CA -0.710 53.879 54.840 -0.419 0.000 0.839 62 L CB 0.871 42.690 42.059 -0.400 0.000 1.133 62 L HN 0.673 nan 8.230 nan 0.000 0.453 63 K N 2.163 122.418 120.400 -0.242 0.000 2.107 63 K HA 0.197 4.517 4.320 -0.001 0.000 0.251 63 K C 0.617 177.146 176.600 -0.119 0.000 1.012 63 K CA -0.033 56.166 56.287 -0.146 0.000 0.920 63 K CB 0.632 33.073 32.500 -0.098 0.000 1.033 63 K HN 0.698 nan 8.250 nan 0.000 0.478 64 E N -1.064 119.093 120.200 -0.071 0.000 2.971 64 E HA -0.366 3.984 4.350 -0.001 0.000 0.271 64 E C -1.237 175.327 176.600 -0.059 0.000 1.053 64 E CA 1.665 58.033 56.400 -0.053 0.000 0.817 64 E CB -1.359 28.308 29.700 -0.054 0.000 1.410 64 E HN 0.652 nan 8.360 nan 0.000 0.445 65 K N -1.085 119.269 120.400 -0.077 0.000 2.522 65 K HA 0.435 4.755 4.320 -0.001 0.000 0.275 65 K C -0.244 176.319 176.600 -0.062 0.000 1.006 65 K CA -0.595 55.645 56.287 -0.078 0.000 0.890 65 K CB 0.861 33.288 32.500 -0.121 0.000 1.475 65 K HN -0.066 nan 8.250 nan 0.000 0.441 66 N N 0.530 119.211 118.700 -0.032 0.000 2.230 66 N HA 0.092 4.832 4.740 -0.001 0.000 0.202 66 N C -0.513 175.025 175.510 0.047 0.000 1.119 66 N CA 0.161 53.233 53.050 0.037 0.000 0.851 66 N CB 0.331 38.845 38.487 0.044 0.000 0.990 66 N HN 0.249 nan 8.380 nan 0.000 0.497 67 L N 1.060 122.234 121.223 -0.082 0.000 2.397 67 L HA 0.250 4.590 4.340 -0.001 0.000 0.271 67 L C -0.445 176.281 176.870 -0.240 0.000 1.148 67 L CA 0.069 54.852 54.840 -0.096 0.000 0.825 67 L CB -0.251 41.732 42.059 -0.128 0.000 1.117 67 L HN 0.075 nan 8.230 nan 0.000 0.456 68 Y N 2.267 122.465 120.300 -0.170 0.000 2.396 68 Y HA 0.405 4.955 4.550 -0.001 0.000 0.332 68 Y C 0.117 175.841 175.900 -0.292 0.000 1.034 68 Y CA -0.916 57.074 58.100 -0.184 0.000 1.057 68 Y CB 1.676 40.026 38.460 -0.184 0.000 1.220 68 Y HN 0.381 nan 8.280 nan 0.000 0.440 69 L N 1.530 122.725 121.223 -0.048 0.000 2.395 69 L HA 0.912 5.252 4.340 -0.001 0.000 0.269 69 L C -0.110 176.718 176.870 -0.070 0.000 1.133 69 L CA -0.517 54.289 54.840 -0.056 0.000 0.812 69 L CB 1.212 43.283 42.059 0.019 0.000 1.125 69 L HN 0.610 nan 8.230 nan 0.000 0.452 70 S N 0.390 116.021 115.700 -0.115 0.000 2.550 70 S HA 0.639 5.109 4.470 -0.001 0.000 0.270 70 S C -0.537 174.043 174.600 -0.033 0.000 1.145 70 S CA -0.996 57.103 58.200 -0.168 0.000 0.852 70 S CB 1.067 63.989 63.200 -0.463 0.000 1.119 70 S HN 0.936 nan 8.310 nan 0.000 0.465 71 C N 1.476 120.724 119.300 -0.087 0.000 2.388 71 C HA 0.960 5.419 4.460 -0.001 0.000 0.362 71 C C 0.405 175.389 174.990 -0.009 0.000 1.266 71 C CA -0.733 58.276 59.018 -0.015 0.000 2.028 71 C CB -0.083 27.602 27.740 -0.092 0.000 2.440 71 C HN 1.018 nan 8.230 nan 0.000 0.547 72 V N 3.272 123.297 119.914 0.186 0.000 3.120 72 V HA 0.581 4.701 4.120 -0.001 0.000 0.303 72 V C -1.405 174.816 176.094 0.212 0.000 1.238 72 V CA -0.683 61.745 62.300 0.213 0.000 1.008 72 V CB 2.149 34.037 31.823 0.108 0.000 1.064 72 V HN 0.800 nan 8.190 nan 0.000 0.434 73 L N 4.707 126.017 121.223 0.145 0.000 2.312 73 L HA 0.526 4.865 4.340 -0.001 0.000 0.287 73 L C 0.144 177.004 176.870 -0.016 0.000 1.091 73 L CA -0.061 54.761 54.840 -0.031 0.000 0.846 73 L CB 0.137 42.136 42.059 -0.101 0.000 1.219 73 L HN 0.353 nan 8.230 nan 0.000 0.439 74 K N 3.141 123.530 120.400 -0.019 0.000 2.127 74 K HA 0.229 4.549 4.320 -0.001 0.000 0.261 74 K C -0.499 176.086 176.600 -0.026 0.000 1.129 74 K CA 0.004 56.288 56.287 -0.006 0.000 0.993 74 K CB -0.438 32.071 32.500 0.014 0.000 1.410 74 K HN 0.424 nan 8.250 nan 0.000 0.380 75 D N 2.814 123.198 120.400 -0.027 0.000 2.767 75 D HA -0.160 4.480 4.640 -0.001 0.000 0.239 75 D C -0.862 175.403 176.300 -0.058 0.000 1.103 75 D CA 0.875 54.856 54.000 -0.032 0.000 0.710 75 D CB -1.107 39.682 40.800 -0.018 0.000 1.084 75 D HN 0.657 nan 8.370 nan 0.000 0.435 76 D N -1.353 118.995 120.400 -0.088 0.000 2.945 76 D HA -0.235 4.405 4.640 -0.001 0.000 0.225 76 D C 0.246 176.425 176.300 -0.202 0.000 1.158 76 D CA 1.599 55.519 54.000 -0.134 0.000 0.805 76 D CB -0.743 40.006 40.800 -0.084 0.000 1.098 76 D HN 0.628 nan 8.370 nan 0.000 0.426 77 K N 0.195 120.457 120.400 -0.230 0.000 2.541 77 K HA 0.427 4.746 4.320 -0.001 0.000 0.250 77 K C -2.907 173.445 176.600 -0.412 0.000 0.950 77 K CA -1.916 54.182 56.287 -0.314 0.000 0.805 77 K CB 2.058 34.487 32.500 -0.118 0.000 1.166 77 K HN -0.334 nan 8.250 nan 0.000 0.430 78 P HA -0.028 nan 4.420 nan 0.000 0.261 78 P C -1.255 175.978 177.300 -0.112 0.000 1.173 78 P CA 0.300 63.037 63.100 -0.604 0.000 0.760 78 P CB 0.605 31.618 31.700 -1.145 0.000 0.783 79 T N 3.369 117.971 114.554 0.080 0.000 2.916 79 T HA 0.387 4.736 4.350 -0.001 0.000 0.298 79 T C -0.686 174.119 174.700 0.174 0.000 1.031 79 T CA -0.584 61.593 62.100 0.129 0.000 0.993 79 T CB 1.032 69.948 68.868 0.079 0.000 1.045 79 T HN 0.097 nan 8.240 nan 0.000 0.454 80 L N 4.059 125.398 121.223 0.195 0.000 2.305 80 L HA 0.569 4.909 4.340 -0.001 0.000 0.281 80 L C -0.060 176.871 176.870 0.101 0.000 1.085 80 L CA 0.357 55.297 54.840 0.168 0.000 0.813 80 L CB 0.540 42.706 42.059 0.178 0.000 1.157 80 L HN 0.846 nan 8.230 nan 0.000 0.436 81 Q N 3.822 123.659 119.800 0.062 0.000 2.416 81 Q HA 0.631 4.971 4.340 -0.001 0.000 0.281 81 Q C -1.835 174.149 176.000 -0.028 0.000 1.067 81 Q CA -0.892 54.925 55.803 0.023 0.000 0.809 81 Q CB 1.556 30.311 28.738 0.029 0.000 1.418 81 Q HN 0.554 nan 8.270 nan 0.000 0.411 82 L N 1.983 123.187 121.223 -0.032 0.000 2.264 82 L HA 0.422 4.762 4.340 -0.001 0.000 0.287 82 L C -0.251 176.577 176.870 -0.071 0.000 1.039 82 L CA -0.236 54.565 54.840 -0.066 0.000 0.829 82 L CB 1.044 43.074 42.059 -0.048 0.000 1.211 82 L HN 0.609 nan 8.230 nan 0.000 0.427 83 E N 1.820 121.932 120.200 -0.148 0.000 2.197 83 E HA 0.265 4.615 4.350 -0.001 0.000 0.281 83 E C -0.470 176.093 176.600 -0.061 0.000 0.995 83 E CA -0.307 56.033 56.400 -0.100 0.000 0.808 83 E CB 2.065 31.692 29.700 -0.122 0.000 1.093 83 E HN 0.490 nan 8.360 nan 0.000 0.394 84 S N 1.653 117.351 115.700 -0.003 0.000 2.624 84 S HA 0.421 4.890 4.470 -0.001 0.000 0.263 84 S C -0.321 174.284 174.600 0.008 0.000 1.287 84 S CA -0.617 57.589 58.200 0.011 0.000 0.990 84 S CB 0.717 63.926 63.200 0.016 0.000 0.950 84 S HN 0.374 nan 8.310 nan 0.000 0.561 85 V N 0.003 119.898 119.914 -0.031 0.000 3.188 85 V HA 0.569 4.688 4.120 -0.001 0.000 0.305 85 V C -1.337 174.758 176.094 0.000 0.000 1.232 85 V CA -1.227 60.990 62.300 -0.138 0.000 1.043 85 V CB 1.578 32.950 31.823 -0.751 0.000 1.068 85 V HN 0.643 nan 8.190 nan 0.000 0.439 86 D N 3.225 123.720 120.400 0.159 0.000 2.363 86 D HA 0.349 4.989 4.640 -0.001 0.000 0.263 86 D C -1.732 174.728 176.300 0.266 0.000 1.258 86 D CA -1.475 52.649 54.000 0.208 0.000 0.907 86 D CB 1.842 42.770 40.800 0.214 0.000 1.107 86 D HN 0.460 nan 8.370 nan 0.000 0.495 87 P HA -0.125 nan 4.420 nan 0.000 0.222 87 P C 0.860 178.245 177.300 0.142 0.000 1.147 87 P CA 1.080 64.273 63.100 0.154 0.000 0.790 87 P CB 0.365 32.122 31.700 0.095 0.000 0.780 88 K N -0.463 120.005 120.400 0.114 0.000 2.002 88 K HA -0.112 4.208 4.320 -0.001 0.000 0.209 88 K C 1.730 178.348 176.600 0.031 0.000 1.048 88 K CA 1.479 57.802 56.287 0.060 0.000 0.930 88 K CB -0.590 31.933 32.500 0.038 0.000 0.714 88 K HN 0.139 nan 8.250 nan 0.000 0.438 89 N N 0.112 118.820 118.700 0.013 0.000 2.135 89 N HA -0.077 4.663 4.740 -0.001 0.000 0.186 89 N C 0.442 175.791 175.510 -0.268 0.000 1.027 89 N CA 1.162 54.088 53.050 -0.206 0.000 0.849 89 N CB -0.401 37.813 38.487 -0.455 0.000 1.002 89 N HN 0.129 nan 8.380 nan 0.000 0.425 90 Y N 0.824 121.091 120.300 -0.055 0.000 2.326 90 Y HA 0.410 4.959 4.550 -0.001 0.000 0.324 90 Y C -1.714 174.182 175.900 -0.007 0.000 1.291 90 Y CA -2.382 55.671 58.100 -0.078 0.000 1.348 90 Y CB -0.462 37.882 38.460 -0.193 0.000 1.294 90 Y HN -0.064 nan 8.280 nan 0.000 0.525 91 P HA 0.266 nan 4.420 nan 0.000 0.274 91 P C -1.252 176.056 177.300 0.012 0.000 1.237 91 P CA -0.733 62.450 63.100 0.139 0.000 0.793 91 P CB 0.628 32.417 31.700 0.148 0.000 0.977 92 K N -0.509 119.878 120.400 -0.022 0.000 2.551 92 K HA 0.463 4.782 4.320 -0.001 0.000 0.269 92 K C -0.890 175.685 176.600 -0.041 0.000 0.949 92 K CA -1.121 55.111 56.287 -0.091 0.000 0.849 92 K CB 1.793 34.139 32.500 -0.255 0.000 1.411 92 K HN 0.185 nan 8.250 nan 0.000 0.432 93 K N 1.109 121.488 120.400 -0.035 0.000 2.118 93 K HA 0.187 4.506 4.320 -0.001 0.000 0.240 93 K C -0.483 176.097 176.600 -0.033 0.000 1.035 93 K CA -0.850 55.434 56.287 -0.005 0.000 0.899 93 K CB 0.082 32.587 32.500 0.008 0.000 1.085 93 K HN 0.597 nan 8.250 nan 0.000 0.498 94 K N -0.355 120.037 120.400 -0.014 0.000 2.975 94 K HA -0.207 4.112 4.320 -0.001 0.000 0.257 94 K C -0.103 176.458 176.600 -0.065 0.000 1.005 94 K CA 0.728 56.995 56.287 -0.034 0.000 0.738 94 K CB -1.894 30.579 32.500 -0.045 0.000 1.236 94 K HN 0.707 nan 8.250 nan 0.000 0.483 95 M N 0.683 120.252 119.600 -0.051 0.000 2.250 95 M HA -0.020 4.460 4.480 -0.001 0.000 0.325 95 M C 0.623 176.845 176.300 -0.131 0.000 1.084 95 M CA 0.309 55.557 55.300 -0.086 0.000 1.161 95 M CB 0.422 33.023 32.600 0.001 0.000 1.481 95 M HN 0.255 nan 8.290 nan 0.000 0.449 96 E N 3.074 123.117 120.200 -0.262 0.000 2.708 96 E HA -0.161 4.188 4.350 -0.001 0.000 0.260 96 E C 0.440 176.930 176.600 -0.184 0.000 0.937 96 E CA 0.362 56.580 56.400 -0.303 0.000 0.953 96 E CB 0.564 29.915 29.700 -0.582 0.000 0.915 96 E HN 0.634 nan 8.360 nan 0.000 0.487 97 K N 5.226 125.547 120.400 -0.131 0.000 2.574 97 K HA -0.114 4.206 4.320 -0.001 0.000 0.193 97 K C 1.333 177.848 176.600 -0.141 0.000 1.035 97 K CA 0.582 56.799 56.287 -0.117 0.000 0.982 97 K CB 0.166 32.597 32.500 -0.115 0.000 0.795 97 K HN 0.408 nan 8.250 nan 0.000 0.491 98 R N 0.045 120.516 120.500 -0.047 0.000 2.115 98 R HA -0.004 4.335 4.340 -0.001 0.000 0.230 98 R C 1.341 177.722 176.300 0.135 0.000 1.111 98 R CA 1.350 57.471 56.100 0.036 0.000 0.976 98 R CB -0.145 30.304 30.300 0.248 0.000 0.870 98 R HN 0.339 nan 8.270 nan 0.000 0.445 99 F N 0.038 119.866 119.950 -0.204 0.000 2.765 99 F HA 0.121 4.648 4.527 -0.001 0.000 0.302 99 F C 0.585 176.260 175.800 -0.208 0.000 1.111 99 F CA -0.636 57.277 58.000 -0.144 0.000 1.359 99 F CB 0.686 39.661 39.000 -0.042 0.000 1.097 99 F HN -0.255 nan 8.300 nan 0.000 0.577 100 V N 1.182 121.010 119.914 -0.143 0.000 2.509 100 V HA 0.249 4.369 4.120 -0.001 0.000 0.284 100 V C -0.420 175.408 176.094 -0.443 0.000 1.047 100 V CA -0.408 61.800 62.300 -0.153 0.000 0.952 100 V CB 1.268 33.049 31.823 -0.071 0.000 0.988 100 V HN -0.024 nan 8.190 nan 0.000 0.469 101 F N 2.375 122.382 119.950 0.095 0.000 2.603 101 F HA 0.570 5.097 4.527 -0.001 0.000 0.317 101 F C -0.144 175.764 175.800 0.179 0.000 1.066 101 F CA -1.010 57.065 58.000 0.124 0.000 0.941 101 F CB 2.147 41.223 39.000 0.127 0.000 1.291 101 F HN 0.566 nan 8.300 nan 0.000 0.472 102 N N 0.671 119.614 118.700 0.405 0.000 2.524 102 N HA 0.236 4.976 4.740 -0.001 0.000 0.261 102 N C -1.546 174.143 175.510 0.298 0.000 0.998 102 N CA -1.118 52.110 53.050 0.296 0.000 0.915 102 N CB 1.153 39.748 38.487 0.179 0.000 1.187 102 N HN 0.581 nan 8.380 nan 0.000 0.507 103 K N 1.729 122.306 120.400 0.296 0.000 2.379 103 K HA 0.254 4.574 4.320 -0.001 0.000 0.284 103 K C -0.556 176.043 176.600 -0.002 0.000 1.044 103 K CA -0.195 56.137 56.287 0.075 0.000 0.974 103 K CB 0.456 32.990 32.500 0.056 0.000 0.962 103 K HN 0.550 nan 8.250 nan 0.000 0.474 104 I N 3.255 123.786 120.570 -0.065 0.000 2.282 104 I HA 0.116 4.286 4.170 -0.001 0.000 0.290 104 I C -0.008 176.042 176.117 -0.112 0.000 1.090 104 I CA -0.330 60.944 61.300 -0.044 0.000 1.231 104 I CB 0.531 38.533 38.000 0.003 0.000 1.434 104 I HN 0.734 nan 8.210 nan 0.000 0.487 105 E N 6.710 126.859 120.200 -0.085 0.000 2.175 105 E HA 0.520 4.870 4.350 -0.001 0.000 0.278 105 E C -1.061 175.499 176.600 -0.065 0.000 0.969 105 E CA -0.614 55.731 56.400 -0.092 0.000 0.796 105 E CB 1.636 31.298 29.700 -0.064 0.000 1.104 105 E HN 0.418 nan 8.360 nan 0.000 0.395 106 I N 4.590 125.115 120.570 -0.074 0.000 2.500 106 I HA 0.147 4.317 4.170 -0.001 0.000 0.286 106 I C -0.093 175.989 176.117 -0.058 0.000 1.063 106 I CA -0.407 60.858 61.300 -0.059 0.000 1.062 106 I CB 1.532 39.496 38.000 -0.061 0.000 1.223 106 I HN 0.821 nan 8.210 nan 0.000 0.435 107 N N 5.280 123.953 118.700 -0.045 0.000 2.696 107 N HA -0.222 4.518 4.740 -0.001 0.000 0.256 107 N C 0.264 175.744 175.510 -0.050 0.000 1.031 107 N CA 0.718 53.743 53.050 -0.042 0.000 0.730 107 N CB -0.291 38.171 38.487 -0.041 0.000 0.894 107 N HN 0.797 nan 8.380 nan 0.000 0.544 108 N N -1.487 117.182 118.700 -0.052 0.000 2.857 108 N HA -0.203 4.537 4.740 -0.001 0.000 0.242 108 N C -0.925 174.542 175.510 -0.071 0.000 0.983 108 N CA 1.530 54.542 53.050 -0.063 0.000 0.934 108 N CB -0.439 38.011 38.487 -0.061 0.000 1.115 108 N HN 0.590 nan 8.380 nan 0.000 0.593 109 K N 0.388 120.741 120.400 -0.078 0.000 2.235 109 K HA 0.542 4.861 4.320 -0.001 0.000 0.266 109 K C -0.359 176.162 176.600 -0.130 0.000 0.980 109 K CA -0.696 55.534 56.287 -0.095 0.000 0.849 109 K CB 1.416 33.856 32.500 -0.100 0.000 1.098 109 K HN 0.132 nan 8.250 nan 0.000 0.445 110 L N -0.170 120.955 121.223 -0.162 0.000 2.408 110 L HA 0.573 4.913 4.340 -0.001 0.000 0.268 110 L C -0.418 176.221 176.870 -0.385 0.000 0.986 110 L CA -0.826 53.852 54.840 -0.270 0.000 0.820 110 L CB 1.673 43.554 42.059 -0.296 0.000 1.303 110 L HN 0.444 nan 8.230 nan 0.000 0.411 111 E N 1.782 121.747 120.200 -0.392 0.000 2.239 111 E HA 0.640 4.990 4.350 -0.001 0.000 0.261 111 E C -1.535 174.810 176.600 -0.426 0.000 1.016 111 E CA -0.543 55.666 56.400 -0.319 0.000 0.882 111 E CB 1.827 31.408 29.700 -0.198 0.000 1.190 111 E HN 0.531 nan 8.360 nan 0.000 0.415 112 F N 0.949 121.036 119.950 0.228 0.000 2.646 112 F HA 0.208 4.735 4.527 -0.000 0.000 0.364 112 F C 0.248 176.241 175.800 0.321 0.000 1.137 112 F CA -0.651 57.466 58.000 0.195 0.000 1.085 112 F CB 1.382 40.347 39.000 -0.057 0.000 1.331 112 F HN 0.321 nan 8.300 nan 0.000 0.472 113 E N 1.441 121.897 120.200 0.427 0.000 2.373 113 E HA 0.226 4.576 4.350 -0.001 0.000 0.263 113 E C -0.291 176.490 176.600 0.301 0.000 1.073 113 E CA -0.259 56.176 56.400 0.059 0.000 0.894 113 E CB 1.274 30.921 29.700 -0.089 0.000 1.008 113 E HN 0.445 nan 8.360 nan 0.000 0.420 114 S N 1.965 117.775 115.700 0.184 0.000 2.513 114 S HA 0.339 4.809 4.470 -0.001 0.000 0.276 114 S C 0.683 175.265 174.600 -0.030 0.000 1.254 114 S CA 0.082 58.361 58.200 0.132 0.000 1.053 114 S CB 1.319 64.596 63.200 0.127 0.000 0.958 114 S HN 0.594 nan 8.310 nan 0.000 0.491 115 A N 4.197 126.925 122.820 -0.153 0.000 1.873 115 A HA -0.041 4.278 4.320 -0.001 0.000 0.215 115 A C 2.069 179.553 177.584 -0.167 0.000 1.186 115 A CA 1.632 53.597 52.037 -0.120 0.000 0.616 115 A CB -1.120 17.801 19.000 -0.132 0.000 0.823 115 A HN 0.826 nan 8.150 nan 0.000 0.442 116 Q N -0.463 119.125 119.800 -0.353 0.000 2.030 116 Q HA -0.073 4.267 4.340 -0.001 0.000 0.204 116 Q C -0.318 175.479 176.000 -0.338 0.000 0.986 116 Q CA 1.490 56.996 55.803 -0.495 0.000 0.843 116 Q CB -0.288 27.879 28.738 -0.952 0.000 0.904 116 Q HN 0.628 nan 8.270 nan 0.000 0.420 117 F N 0.807 120.733 119.950 -0.040 0.000 2.359 117 F HA 0.454 4.981 4.527 -0.001 0.000 0.369 117 F C -2.058 173.818 175.800 0.126 0.000 1.084 117 F CA -3.005 54.995 58.000 0.001 0.000 1.096 117 F CB 1.381 40.266 39.000 -0.190 0.000 1.335 117 F HN -0.066 nan 8.300 nan 0.000 0.457 118 P HA 0.070 nan 4.420 nan 0.000 0.269 118 P C -0.246 177.184 177.300 0.217 0.000 1.215 118 P CA 0.243 63.440 63.100 0.161 0.000 0.780 118 P CB 0.426 32.201 31.700 0.125 0.000 0.898 119 N N -1.921 116.779 118.700 -0.001 0.000 2.782 119 N HA -0.189 4.550 4.740 -0.001 0.000 0.251 119 N C -1.451 173.956 175.510 -0.172 0.000 1.101 119 N CA 1.161 54.185 53.050 -0.043 0.000 0.764 119 N CB -2.044 36.469 38.487 0.043 0.000 1.122 119 N HN 0.467 nan 8.380 nan 0.000 0.561 120 W N 0.204 121.371 121.300 -0.222 0.000 2.781 120 W HA 0.579 5.239 4.660 0.000 0.000 0.333 120 W C -0.578 175.856 176.519 -0.142 0.000 1.047 120 W CA -0.504 56.832 57.345 -0.015 0.000 1.236 120 W CB 0.902 30.469 29.460 0.179 0.000 1.394 120 W HN -0.086 nan 8.180 nan 0.000 0.466 121 Y N 2.872 123.379 120.300 0.346 0.000 2.485 121 Y HA 0.509 5.059 4.550 -0.001 0.000 0.345 121 Y C 0.576 176.598 175.900 0.203 0.000 0.998 121 Y CA -1.450 56.801 58.100 0.250 0.000 1.059 121 Y CB 1.282 39.808 38.460 0.110 0.000 1.234 121 Y HN 0.090 nan 8.280 nan 0.000 0.461 122 I N 2.896 123.654 120.570 0.313 0.000 2.742 122 I HA 0.001 4.170 4.170 -0.001 0.000 0.287 122 I C -0.031 176.181 176.117 0.157 0.000 1.186 122 I CA 1.116 62.505 61.300 0.147 0.000 1.417 122 I CB -0.036 37.976 38.000 0.021 0.000 1.377 122 I HN 0.598 nan 8.210 nan 0.000 0.556 123 S N 3.473 119.089 115.700 -0.140 0.000 2.697 123 S HA 0.731 5.201 4.470 -0.001 0.000 0.289 123 S C -0.368 173.869 174.600 -0.605 0.000 1.149 123 S CA -0.743 57.251 58.200 -0.343 0.000 0.850 123 S CB 2.360 65.275 63.200 -0.476 0.000 1.151 123 S HN 0.731 nan 8.310 nan 0.000 0.491 124 T N -0.385 113.941 114.554 -0.379 0.000 2.923 124 T HA 0.636 4.986 4.350 -0.001 0.000 0.311 124 T C -0.276 174.472 174.700 0.080 0.000 1.183 124 T CA -0.400 61.621 62.100 -0.132 0.000 1.020 124 T CB 1.289 70.199 68.868 0.069 0.000 1.165 124 T HN 0.811 nan 8.240 nan 0.000 0.482 125 S N 2.693 118.557 115.700 0.273 0.000 2.634 125 S HA 0.299 4.769 4.470 -0.001 0.000 0.261 125 S C 1.038 175.708 174.600 0.117 0.000 1.271 125 S CA -0.431 57.908 58.200 0.231 0.000 0.985 125 S CB 0.712 64.051 63.200 0.231 0.000 0.968 125 S HN 0.857 nan 8.310 nan 0.000 0.568 126 Q N 0.032 119.886 119.800 0.090 0.000 2.354 126 Q HA 0.228 4.568 4.340 -0.001 0.000 0.203 126 Q C 1.127 177.169 176.000 0.071 0.000 0.933 126 Q CA 0.441 56.283 55.803 0.066 0.000 0.901 126 Q CB -0.170 28.600 28.738 0.053 0.000 1.007 126 Q HN 0.835 nan 8.270 nan 0.000 0.495 127 A N 1.500 124.364 122.820 0.073 0.000 2.455 127 A HA -0.100 4.220 4.320 -0.001 0.000 0.244 127 A C 0.920 178.543 177.584 0.066 0.000 1.099 127 A CA 0.185 52.263 52.037 0.068 0.000 0.786 127 A CB 0.361 19.398 19.000 0.061 0.000 1.051 127 A HN 0.202 nan 8.150 nan 0.000 0.508 128 E N 0.222 120.461 120.200 0.065 0.000 2.022 128 E HA -0.103 4.246 4.350 -0.001 0.000 0.190 128 E C 1.262 177.881 176.600 0.033 0.000 0.973 128 E CA 1.120 57.553 56.400 0.055 0.000 0.816 128 E CB -0.212 29.544 29.700 0.093 0.000 0.781 128 E HN 0.747 nan 8.360 nan 0.000 0.456 129 N N 0.110 118.833 118.700 0.038 0.000 2.457 129 N HA -0.017 4.722 4.740 -0.001 0.000 0.180 129 N C 0.115 175.645 175.510 0.033 0.000 1.050 129 N CA 0.359 53.426 53.050 0.028 0.000 0.906 129 N CB -0.002 38.502 38.487 0.028 0.000 0.968 129 N HN 0.084 nan 8.380 nan 0.000 0.445 130 M N 1.719 121.350 119.600 0.051 0.000 2.235 130 M HA 0.032 4.511 4.480 -0.001 0.000 0.336 130 M C -1.998 174.359 176.300 0.096 0.000 1.146 130 M CA -1.736 53.607 55.300 0.071 0.000 1.018 130 M CB -0.989 31.668 32.600 0.095 0.000 1.694 130 M HN 0.001 nan 8.290 nan 0.000 0.451 131 P HA 0.198 nan 4.420 nan 0.000 0.274 131 P C -0.392 177.041 177.300 0.222 0.000 1.246 131 P CA -0.500 62.660 63.100 0.100 0.000 0.795 131 P CB 0.572 32.303 31.700 0.053 0.000 1.006 132 V N 2.610 122.592 119.914 0.112 0.000 2.715 132 V HA 0.205 4.324 4.120 -0.001 0.000 0.299 132 V C 0.398 176.593 176.094 0.168 0.000 1.054 132 V CA 0.782 63.115 62.300 0.055 0.000 1.077 132 V CB -0.867 30.931 31.823 -0.043 0.000 0.972 132 V HN 0.592 nan 8.190 nan 0.000 0.484 133 F N 3.364 123.366 119.950 0.085 0.000 2.668 133 F HA 0.602 5.128 4.527 -0.001 0.000 0.309 133 F C -1.190 174.718 175.800 0.180 0.000 1.117 133 F CA -1.504 56.563 58.000 0.112 0.000 0.951 133 F CB 1.060 40.126 39.000 0.109 0.000 1.323 133 F HN 0.242 nan 8.300 nan 0.000 0.451 134 L N 2.318 123.801 121.223 0.434 0.000 2.453 134 L HA 0.629 4.969 4.340 -0.001 0.000 0.272 134 L C 0.142 177.431 176.870 0.698 0.000 1.182 134 L CA 0.707 55.829 54.840 0.470 0.000 0.858 134 L CB 0.435 42.767 42.059 0.455 0.000 1.120 134 L HN 1.015 nan 8.230 nan 0.000 0.474 135 G N 2.154 111.316 108.800 0.603 0.000 2.591 135 G HA2 0.496 4.456 3.960 -0.001 0.000 0.306 135 G HA3 0.496 4.456 3.960 -0.001 0.000 0.306 135 G C 0.380 175.422 174.900 0.237 0.000 1.334 135 G CA -0.025 45.398 45.100 0.540 0.000 0.981 135 G HN 0.776 nan 8.290 nan 0.000 0.491 136 G N -0.328 108.277 108.800 -0.325 0.000 2.662 136 G HA2 0.233 4.192 3.960 -0.001 0.000 0.212 136 G HA3 0.233 4.192 3.960 -0.001 0.000 0.212 136 G C 0.650 175.265 174.900 -0.475 0.000 1.141 136 G CA 0.620 45.007 45.100 -1.189 0.000 0.797 136 G HN 0.720 nan 8.290 nan 0.000 0.531 137 T N 0.725 115.165 114.554 -0.191 0.000 2.767 137 T HA 0.462 4.811 4.350 -0.001 0.000 0.288 137 T C -0.557 174.101 174.700 -0.071 0.000 0.963 137 T CA -0.478 61.559 62.100 -0.106 0.000 1.019 137 T CB 0.984 69.817 68.868 -0.060 0.000 0.923 137 T HN 0.073 nan 8.240 nan 0.000 0.468 138 K N 2.797 123.135 120.400 -0.104 0.000 2.182 138 K HA 0.518 4.838 4.320 -0.001 0.000 0.262 138 K C 0.943 177.451 176.600 -0.154 0.000 0.957 138 K CA -0.034 56.138 56.287 -0.191 0.000 0.842 138 K CB 0.916 33.237 32.500 -0.298 0.000 1.099 138 K HN 0.844 nan 8.250 nan 0.000 0.438 139 G N 2.444 111.145 108.800 -0.166 0.000 2.153 139 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.252 139 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.252 139 G C 0.355 175.204 174.900 -0.085 0.000 0.994 139 G CA 0.365 45.389 45.100 -0.127 0.000 0.698 139 G HN 0.874 nan 8.290 nan 0.000 0.521 140 G N -1.168 107.590 108.800 -0.070 0.000 3.329 140 G HA2 0.448 4.407 3.960 -0.001 0.000 0.180 140 G HA3 0.448 4.407 3.960 -0.001 0.000 0.180 140 G C 0.908 175.793 174.900 -0.024 0.000 1.640 140 G CA 0.775 45.851 45.100 -0.040 0.000 1.018 140 G HN 0.377 nan 8.290 nan 0.000 0.581 141 Q N -0.291 119.509 119.800 0.001 0.000 2.245 141 Q HA 0.060 4.400 4.340 -0.001 0.000 0.201 141 Q C -0.286 175.736 176.000 0.035 0.000 0.955 141 Q CA 0.535 56.348 55.803 0.018 0.000 0.870 141 Q CB 0.251 29.007 28.738 0.031 0.000 0.945 141 Q HN 0.354 nan 8.270 nan 0.000 0.461 142 D N -0.127 120.303 120.400 0.050 0.000 2.163 142 D HA 0.262 4.902 4.640 -0.001 0.000 0.248 142 D C -0.427 175.849 176.300 -0.040 0.000 1.035 142 D CA -0.326 53.716 54.000 0.070 0.000 0.872 142 D CB 1.356 42.282 40.800 0.210 0.000 1.183 142 D HN 0.039 nan 8.370 nan 0.000 0.445 143 I N 1.539 122.063 120.570 -0.077 0.000 2.396 143 I HA 0.022 4.192 4.170 -0.001 0.000 0.289 143 I C 1.570 177.485 176.117 -0.337 0.000 1.056 143 I CA 0.012 61.199 61.300 -0.189 0.000 1.365 143 I CB 0.805 38.710 38.000 -0.158 0.000 1.407 143 I HN 0.423 nan 8.210 nan 0.000 0.509 144 T N 0.440 114.745 114.554 -0.415 0.000 3.021 144 T HA 0.074 4.423 4.350 -0.001 0.000 0.245 144 T C 0.261 174.478 174.700 -0.806 0.000 1.028 144 T CA -0.195 61.618 62.100 -0.478 0.000 1.139 144 T CB -0.220 68.409 68.868 -0.399 0.000 0.884 144 T HN 0.581 nan 8.240 nan 0.000 0.457 145 D N 1.075 121.015 120.400 -0.766 0.000 2.175 145 D HA 0.570 5.209 4.640 -0.001 0.000 0.248 145 D C -0.728 175.053 176.300 -0.865 0.000 1.047 145 D CA -0.830 52.736 54.000 -0.722 0.000 0.883 145 D CB 0.653 41.217 40.800 -0.394 0.000 1.180 145 D HN 0.320 nan 8.370 nan 0.000 0.438 146 F N -0.814 119.073 119.950 -0.105 0.000 2.740 146 F HA 0.686 5.213 4.527 0.000 0.000 0.357 146 F C 0.437 176.191 175.800 -0.078 0.000 1.141 146 F CA -1.225 56.736 58.000 -0.065 0.000 1.044 146 F CB 1.890 40.883 39.000 -0.012 0.000 1.430 146 F HN 0.221 nan 8.300 nan 0.000 0.518 147 T N 1.895 116.554 114.554 0.175 0.000 2.879 147 T HA 0.571 4.921 4.350 -0.001 0.000 0.290 147 T C -1.010 173.715 174.700 0.043 0.000 0.993 147 T CA -0.707 61.425 62.100 0.054 0.000 0.975 147 T CB 0.736 69.610 68.868 0.009 0.000 0.981 147 T HN 0.674 nan 8.240 nan 0.000 0.439 148 M N 3.802 123.396 119.600 -0.010 0.000 2.423 148 M HA 0.737 5.216 4.480 -0.001 0.000 0.335 148 M C -1.360 174.862 176.300 -0.130 0.000 1.177 148 M CA -0.434 54.848 55.300 -0.030 0.000 1.038 148 M CB 1.636 34.239 32.600 0.004 0.000 1.641 148 M HN 0.362 nan 8.290 nan 0.000 0.455 149 Q N 3.455 123.214 119.800 -0.069 0.000 2.341 149 Q HA 0.514 4.854 4.340 -0.001 0.000 0.268 149 Q C -1.485 174.535 176.000 0.033 0.000 1.013 149 Q CA -0.210 55.540 55.803 -0.089 0.000 0.798 149 Q CB 1.658 30.386 28.738 -0.017 0.000 1.253 149 Q HN 0.694 nan 8.270 nan 0.000 0.457 150 F N 0.880 120.859 119.950 0.048 0.000 2.539 150 F HA 0.287 4.814 4.527 -0.000 0.000 0.340 150 F C 0.646 176.467 175.800 0.034 0.000 1.185 150 F CA -0.382 57.645 58.000 0.046 0.000 1.333 150 F CB 0.518 39.546 39.000 0.046 0.000 1.152 150 F HN 0.275 nan 8.300 nan 0.000 0.602 151 V N 0.919 120.979 119.914 0.243 0.000 3.181 151 V HA 0.650 4.770 4.120 -0.001 0.000 0.308 151 V C -0.848 175.290 176.094 0.073 0.000 1.214 151 V CA -0.271 62.103 62.300 0.123 0.000 1.053 151 V CB 2.602 34.478 31.823 0.088 0.000 1.069 151 V HN 0.904 nan 8.190 nan 0.000 0.441 152 S N 0.000 115.727 115.700 0.045 0.000 2.498 152 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 152 S CA 0.000 58.214 58.200 0.023 0.000 1.107 152 S CB 0.000 63.215 63.200 0.025 0.000 0.593 152 S HN 0.000 nan 8.310 nan 0.000 0.517