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 1t4q_1_A DATA FIRST_RESID 1 DATA SEQUENCE APVRSLNCTL RDSQQKSLVM SGPYELKALH LQGQDMEQQV VFSMSFVQGE DATA SEQUENCE ESNDKIPVAL GLKEKNLYLS CVLKDDKPTL QLESVDPKNY PKKKMEKRFV DATA SEQUENCE WNKIEINNKL EFESAQFPNW YISTSQAENM PVFLGGTKGG QDITDFTMQF DATA SEQUENCE VSS 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 0.000 177.601 177.584 0.029 0.000 1.274 1 A CA 0.000 52.053 52.037 0.027 0.000 0.836 1 A CB 0.000 19.023 19.000 0.039 0.000 0.831 2 P HA -0.088 nan 4.420 nan 0.000 0.214 2 P C 0.510 177.830 177.300 0.034 0.000 1.172 2 P CA 1.644 64.755 63.100 0.019 0.000 0.925 2 P CB 0.187 31.892 31.700 0.007 0.000 0.793 3 V N -0.267 119.675 119.914 0.047 0.000 2.459 3 V HA 0.329 4.440 4.120 -0.015 0.000 0.295 3 V C -0.285 175.876 176.094 0.110 0.000 1.029 3 V CA -0.975 61.373 62.300 0.079 0.000 0.874 3 V CB 1.389 33.255 31.823 0.071 0.000 0.985 3 V HN -0.048 nan 8.190 nan 0.000 0.438 4 R N 4.228 124.821 120.500 0.154 0.000 2.349 4 R HA 0.670 5.001 4.340 -0.015 0.000 0.299 4 R C -0.559 175.925 176.300 0.306 0.000 1.027 4 R CA -0.261 55.946 56.100 0.179 0.000 0.958 4 R CB 1.632 32.001 30.300 0.116 0.000 1.047 4 R HN 0.794 nan 8.270 nan 0.000 0.468 5 S N 2.234 118.085 115.700 0.251 0.000 2.632 5 S HA 0.680 5.141 4.470 -0.015 0.000 0.289 5 S C -1.365 173.391 174.600 0.260 0.000 1.115 5 S CA -0.912 57.450 58.200 0.270 0.000 0.889 5 S CB 1.748 65.051 63.200 0.172 0.000 1.116 5 S HN 0.455 nan 8.310 nan 0.000 0.486 6 L N -0.395 120.986 121.223 0.264 0.000 2.466 6 L HA 0.733 5.064 4.340 -0.015 0.000 0.258 6 L C -1.216 175.754 176.870 0.166 0.000 0.973 6 L CA -0.813 54.174 54.840 0.246 0.000 0.826 6 L CB 1.108 43.390 42.059 0.372 0.000 1.372 6 L HN 0.344 nan 8.230 nan 0.000 0.409 7 N N 1.331 120.116 118.700 0.141 0.000 2.498 7 N HA 0.765 5.496 4.740 -0.015 0.000 0.287 7 N C -0.577 174.972 175.510 0.064 0.000 1.097 7 N CA -0.126 52.976 53.050 0.087 0.000 0.973 7 N CB 1.699 40.226 38.487 0.066 0.000 1.153 7 N HN 1.070 nan 8.380 nan 0.000 0.472 8 C N -1.245 118.072 119.300 0.029 0.000 3.321 8 C HA 0.801 5.252 4.460 -0.015 0.000 0.329 8 C C -0.083 174.938 174.990 0.051 0.000 1.394 8 C CA -0.979 58.021 59.018 -0.029 0.000 1.291 8 C CB 1.176 28.799 27.740 -0.194 0.000 1.606 8 C HN 0.756 nan 8.230 nan 0.000 0.463 9 T N -0.314 114.259 114.554 0.031 0.000 2.924 9 T HA 0.818 5.159 4.350 -0.015 0.000 0.291 9 T C -0.902 173.843 174.700 0.076 0.000 1.045 9 T CA -0.691 61.465 62.100 0.093 0.000 1.015 9 T CB 1.387 70.281 68.868 0.044 0.000 1.103 9 T HN 0.889 nan 8.240 nan 0.000 0.496 10 L N 0.661 121.960 121.223 0.126 0.000 2.370 10 L HA 0.726 5.057 4.340 -0.015 0.000 0.266 10 L C 0.046 177.019 176.870 0.172 0.000 1.002 10 L CA -1.073 53.824 54.840 0.094 0.000 0.818 10 L CB 2.392 44.398 42.059 -0.088 0.000 1.325 10 L HN 0.585 nan 8.230 nan 0.000 0.418 11 R N 0.746 121.383 120.500 0.228 0.000 2.621 11 R HA 0.303 4.634 4.340 -0.015 0.000 0.284 11 R C -1.448 174.966 176.300 0.191 0.000 0.998 11 R CA -0.824 55.382 56.100 0.177 0.000 0.895 11 R CB 2.505 32.859 30.300 0.089 0.000 1.195 11 R HN 0.768 nan 8.270 nan 0.000 0.450 12 D N 0.522 120.930 120.400 0.014 0.000 2.398 12 D HA -0.038 4.593 4.640 -0.015 0.000 0.247 12 D C 0.909 177.071 176.300 -0.231 0.000 1.227 12 D CA -0.340 53.429 54.000 -0.384 0.000 0.980 12 D CB 0.628 41.102 40.800 -0.542 0.000 1.106 12 D HN 0.404 nan 8.370 nan 0.000 0.493 13 S N -1.227 114.298 115.700 -0.291 0.000 2.500 13 S HA -0.180 4.281 4.470 -0.015 0.000 0.239 13 S C 1.136 175.686 174.600 -0.083 0.000 0.989 13 S CA 0.538 58.648 58.200 -0.151 0.000 0.951 13 S CB -0.364 62.741 63.200 -0.157 0.000 0.759 13 S HN 0.462 nan 8.310 nan 0.000 0.523 14 Q N 0.367 120.114 119.800 -0.087 0.000 2.220 14 Q HA 0.237 4.568 4.340 -0.015 0.000 0.205 14 Q C 0.013 176.045 176.000 0.053 0.000 0.865 14 Q CA 0.055 55.862 55.803 0.006 0.000 0.960 14 Q CB 0.002 28.750 28.738 0.017 0.000 1.097 14 Q HN 0.562 nan 8.270 nan 0.000 0.493 15 Q N -0.633 119.162 119.800 -0.008 0.000 2.503 15 Q HA -0.181 4.150 4.340 -0.015 0.000 0.267 15 Q C -0.602 175.365 176.000 -0.056 0.000 1.030 15 Q CA 0.910 56.724 55.803 0.019 0.000 1.041 15 Q CB -1.746 27.052 28.738 0.099 0.000 1.406 15 Q HN 0.396 nan 8.270 nan 0.000 0.524 16 K N 0.630 120.909 120.400 -0.202 0.000 2.174 16 K HA 0.496 4.807 4.320 -0.015 0.000 0.275 16 K C 0.303 176.853 176.600 -0.083 0.000 1.015 16 K CA -0.187 55.925 56.287 -0.293 0.000 0.933 16 K CB 1.092 33.360 32.500 -0.387 0.000 1.025 16 K HN -0.037 nan 8.250 nan 0.000 0.463 17 S N 1.827 117.498 115.700 -0.048 0.000 2.687 17 S HA 0.455 4.916 4.470 -0.015 0.000 0.283 17 S C -0.061 174.552 174.600 0.022 0.000 1.170 17 S CA -0.825 57.382 58.200 0.012 0.000 1.008 17 S CB 0.685 63.891 63.200 0.011 0.000 1.026 17 S HN 0.331 nan 8.310 nan 0.000 0.541 18 L N 2.118 123.367 121.223 0.044 0.000 2.317 18 L HA 0.767 5.098 4.340 -0.015 0.000 0.281 18 L C -0.436 176.422 176.870 -0.019 0.000 1.024 18 L CA -0.838 54.026 54.840 0.040 0.000 0.810 18 L CB 1.363 43.485 42.059 0.105 0.000 1.240 18 L HN 0.470 nan 8.230 nan 0.000 0.427 19 V N 0.068 119.967 119.914 -0.025 0.000 3.078 19 V HA 0.539 4.650 4.120 -0.015 0.000 0.311 19 V C -0.298 175.764 176.094 -0.055 0.000 1.138 19 V CA -0.986 61.281 62.300 -0.055 0.000 1.007 19 V CB 2.258 34.060 31.823 -0.036 0.000 1.045 19 V HN 0.719 nan 8.190 nan 0.000 0.432 20 M N 2.573 122.125 119.600 -0.079 0.000 2.188 20 M HA 0.282 4.753 4.480 -0.015 0.000 0.354 20 M C 1.178 177.451 176.300 -0.045 0.000 1.342 20 M CA 0.177 55.434 55.300 -0.072 0.000 1.117 20 M CB 1.539 34.076 32.600 -0.105 0.000 1.670 20 M HN 1.098 nan 8.290 nan 0.000 0.466 21 S N 2.969 118.655 115.700 -0.023 0.000 2.291 21 S HA 0.246 4.707 4.470 -0.015 0.000 0.185 21 S C 0.853 175.440 174.600 -0.023 0.000 0.996 21 S CA 0.701 58.895 58.200 -0.009 0.000 0.997 21 S CB -0.072 63.137 63.200 0.016 0.000 0.899 21 S HN 0.859 nan 8.310 nan 0.000 0.493 22 G N 0.493 109.285 108.800 -0.014 0.000 2.574 22 G HA2 0.416 4.366 3.960 -0.015 0.000 0.248 22 G HA3 0.416 4.366 3.960 -0.015 0.000 0.248 22 G C -1.861 172.982 174.900 -0.096 0.000 1.422 22 G CA -0.169 44.913 45.100 -0.031 0.000 1.051 22 G HN 0.476 nan 8.290 nan 0.000 0.560 23 P HA 0.054 nan 4.420 nan 0.000 0.231 23 P C -0.400 176.531 177.300 -0.614 0.000 1.168 23 P CA 0.948 63.793 63.100 -0.426 0.000 0.779 23 P CB 0.245 31.613 31.700 -0.553 0.000 0.844 24 Y N -0.254 120.051 120.300 0.008 0.000 2.698 24 Y HA 0.478 5.024 4.550 -0.007 0.000 0.261 24 Y C 0.407 176.326 175.900 0.031 0.000 1.104 24 Y CA -0.741 57.372 58.100 0.022 0.000 1.145 24 Y CB 0.537 39.014 38.460 0.029 0.000 1.191 24 Y HN -0.036 nan 8.280 nan 0.000 0.564 25 E N 0.583 120.841 120.200 0.098 0.000 2.372 25 E HA 0.615 4.956 4.350 -0.015 0.000 0.279 25 E C -1.828 174.801 176.600 0.048 0.000 0.946 25 E CA -0.605 55.850 56.400 0.091 0.000 0.769 25 E CB 1.747 31.500 29.700 0.087 0.000 1.230 25 E HN 0.142 nan 8.360 nan 0.000 0.442 26 L N 2.783 124.044 121.223 0.064 0.000 2.342 26 L HA 0.632 4.963 4.340 -0.015 0.000 0.271 26 L C -0.339 176.570 176.870 0.065 0.000 1.008 26 L CA -0.853 54.015 54.840 0.046 0.000 0.818 26 L CB 1.871 43.965 42.059 0.059 0.000 1.296 26 L HN 0.423 nan 8.230 nan 0.000 0.427 27 K N 1.224 121.653 120.400 0.048 0.000 2.443 27 K HA 0.833 5.144 4.320 -0.015 0.000 0.251 27 K C -1.187 175.443 176.600 0.050 0.000 0.972 27 K CA -0.773 55.549 56.287 0.058 0.000 0.833 27 K CB 2.634 35.158 32.500 0.040 0.000 1.317 27 K HN 0.635 nan 8.250 nan 0.000 0.441 28 A N 2.054 124.907 122.820 0.054 0.000 2.331 28 A HA 0.779 5.090 4.320 -0.015 0.000 0.320 28 A C -1.321 176.256 177.584 -0.012 0.000 1.138 28 A CA -0.647 51.406 52.037 0.026 0.000 0.790 28 A CB 0.284 19.308 19.000 0.040 0.000 1.206 28 A HN 0.511 nan 8.150 nan 0.000 0.470 29 L N -0.905 120.290 121.223 -0.048 0.000 2.622 29 L HA 0.551 4.882 4.340 -0.015 0.000 0.258 29 L C -0.771 176.040 176.870 -0.099 0.000 0.996 29 L CA -0.960 53.846 54.840 -0.056 0.000 0.858 29 L CB 0.533 42.599 42.059 0.012 0.000 1.449 29 L HN 0.599 nan 8.230 nan 0.000 0.411 30 H N 1.343 120.425 119.070 0.019 0.000 2.955 30 H HA 0.630 5.176 4.556 -0.017 0.000 0.290 30 H C -0.749 174.587 175.328 0.013 0.000 1.047 30 H CA 0.541 56.598 56.048 0.015 0.000 1.484 30 H CB 0.873 30.641 29.762 0.010 0.000 1.501 30 H HN 0.507 nan 8.280 nan 0.000 0.521 31 L N 2.962 124.245 121.223 0.100 0.000 2.354 31 L HA 0.464 4.795 4.340 -0.015 0.000 0.264 31 L C -0.894 176.011 176.870 0.059 0.000 1.008 31 L CA -0.487 54.391 54.840 0.062 0.000 0.819 31 L CB 2.024 44.102 42.059 0.031 0.000 1.339 31 L HN 0.730 nan 8.230 nan 0.000 0.420 32 Q N 1.369 121.195 119.800 0.043 0.000 2.472 32 Q HA 0.550 4.881 4.340 -0.015 0.000 0.281 32 Q C -0.070 175.944 176.000 0.023 0.000 0.997 32 Q CA 0.002 55.825 55.803 0.035 0.000 0.828 32 Q CB 1.950 30.710 28.738 0.036 0.000 1.443 32 Q HN 1.013 nan 8.270 nan 0.000 0.390 33 G N 1.984 110.795 108.800 0.019 0.000 2.550 33 G HA2 -0.396 3.555 3.960 -0.015 0.000 0.277 33 G HA3 -0.396 3.555 3.960 -0.015 0.000 0.277 33 G C 0.644 175.551 174.900 0.010 0.000 1.190 33 G CA 0.664 45.773 45.100 0.014 0.000 0.971 33 G HN 0.781 nan 8.290 nan 0.000 0.559 34 Q N 0.217 120.021 119.800 0.007 0.000 2.077 34 Q HA -0.154 4.177 4.340 -0.015 0.000 0.206 34 Q C 1.746 177.747 176.000 0.002 0.000 0.989 34 Q CA 2.636 58.441 55.803 0.004 0.000 0.853 34 Q CB -0.824 27.915 28.738 0.002 0.000 0.907 34 Q HN 0.714 nan 8.270 nan 0.000 0.418 35 D N 0.430 120.832 120.400 0.004 0.000 2.354 35 D HA -0.095 4.536 4.640 -0.015 0.000 0.216 35 D C 1.767 178.066 176.300 -0.001 0.000 0.970 35 D CA 0.767 54.768 54.000 0.001 0.000 0.905 35 D CB -0.212 40.592 40.800 0.006 0.000 0.903 35 D HN 0.239 nan 8.370 nan 0.000 0.508 36 M N 0.710 120.312 119.600 0.003 0.000 2.144 36 M HA -0.189 4.282 4.480 -0.015 0.000 0.260 36 M C 1.449 177.744 176.300 -0.009 0.000 1.067 36 M CA 1.401 56.703 55.300 0.003 0.000 1.095 36 M CB -0.012 32.593 32.600 0.009 0.000 1.365 36 M HN -0.264 nan 8.290 nan 0.000 0.406 37 E N -0.116 120.077 120.200 -0.012 0.000 2.401 37 E HA -0.181 4.160 4.350 -0.015 0.000 0.199 37 E C 1.806 178.386 176.600 -0.034 0.000 1.023 37 E CA 0.884 57.271 56.400 -0.021 0.000 0.859 37 E CB -0.305 29.384 29.700 -0.018 0.000 0.780 37 E HN 0.653 nan 8.360 nan 0.000 0.523 38 Q N 0.184 119.965 119.800 -0.031 0.000 2.378 38 Q HA -0.049 4.282 4.340 -0.015 0.000 0.205 38 Q C 0.552 176.517 176.000 -0.059 0.000 0.954 38 Q CA 0.167 55.945 55.803 -0.041 0.000 0.901 38 Q CB -0.059 28.661 28.738 -0.030 0.000 0.981 38 Q HN 0.459 nan 8.270 nan 0.000 0.483 39 Q N 0.642 120.410 119.800 -0.053 0.000 2.395 39 Q HA 0.141 4.472 4.340 -0.015 0.000 0.271 39 Q C -0.451 175.471 176.000 -0.129 0.000 1.026 39 Q CA -0.228 55.533 55.803 -0.071 0.000 0.900 39 Q CB 0.704 29.418 28.738 -0.039 0.000 1.266 39 Q HN -0.135 nan 8.270 nan 0.000 0.430 40 V N 3.220 123.014 119.914 -0.200 0.000 2.637 40 V HA 0.131 4.242 4.120 -0.015 0.000 0.296 40 V C 0.080 175.916 176.094 -0.430 0.000 1.046 40 V CA -0.512 61.566 62.300 -0.372 0.000 1.066 40 V CB 1.247 32.723 31.823 -0.578 0.000 0.968 40 V HN 0.653 nan 8.190 nan 0.000 0.483 41 V N 5.473 125.140 119.914 -0.411 0.000 2.398 41 V HA 0.465 4.576 4.120 -0.015 0.000 0.286 41 V C -0.339 175.519 176.094 -0.393 0.000 1.026 41 V CA -0.411 61.718 62.300 -0.286 0.000 0.868 41 V CB 1.204 32.939 31.823 -0.146 0.000 0.982 41 V HN 0.614 nan 8.190 nan 0.000 0.443 42 F N 2.109 121.975 119.950 -0.140 0.000 2.403 42 F HA 0.532 5.055 4.527 -0.008 0.000 0.326 42 F C 0.813 176.534 175.800 -0.132 0.000 1.081 42 F CA -0.292 57.606 58.000 -0.171 0.000 1.041 42 F CB 1.783 40.646 39.000 -0.230 0.000 1.234 42 F HN 0.402 nan 8.300 nan 0.000 0.503 43 S N 3.851 119.600 115.700 0.082 0.000 2.601 43 S HA 0.416 4.877 4.470 -0.015 0.000 0.312 43 S C -0.645 173.980 174.600 0.041 0.000 1.107 43 S CA -0.741 57.486 58.200 0.045 0.000 1.129 43 S CB 0.078 63.283 63.200 0.009 0.000 0.982 43 S HN 0.667 nan 8.310 nan 0.000 0.469 44 M N 4.991 124.600 119.600 0.014 0.000 2.108 44 M HA 0.405 4.876 4.480 -0.015 0.000 0.354 44 M C -0.828 175.410 176.300 -0.103 0.000 1.229 44 M CA 0.022 55.266 55.300 -0.094 0.000 1.081 44 M CB 0.540 33.033 32.600 -0.178 0.000 1.606 44 M HN 0.518 nan 8.290 nan 0.000 0.467 45 S N 4.720 120.358 115.700 -0.104 0.000 2.475 45 S HA 0.558 5.019 4.470 -0.015 0.000 0.298 45 S C -0.998 173.480 174.600 -0.204 0.000 1.119 45 S CA -0.506 57.679 58.200 -0.025 0.000 1.085 45 S CB 0.759 64.021 63.200 0.102 0.000 1.028 45 S HN 0.572 nan 8.310 nan 0.000 0.489 46 F N 2.975 122.984 119.950 0.099 0.000 2.368 46 F HA 0.350 4.868 4.527 -0.014 0.000 0.362 46 F C 0.739 176.582 175.800 0.072 0.000 1.137 46 F CA -0.745 57.309 58.000 0.090 0.000 1.161 46 F CB 0.164 39.212 39.000 0.081 0.000 1.265 46 F HN 0.332 nan 8.300 nan 0.000 0.530 47 V N 0.013 120.012 119.914 0.140 0.000 3.463 47 V HA 0.524 4.635 4.120 -0.015 0.000 0.302 47 V C 0.095 176.245 176.094 0.093 0.000 1.097 47 V CA -1.121 61.239 62.300 0.100 0.000 1.003 47 V CB 0.865 32.726 31.823 0.063 0.000 1.229 47 V HN 0.433 nan 8.190 nan 0.000 0.444 48 Q N 0.826 120.661 119.800 0.058 0.000 2.340 48 Q HA 0.679 5.010 4.340 -0.015 0.000 0.249 48 Q C 0.235 176.256 176.000 0.036 0.000 0.957 48 Q CA 0.814 56.644 55.803 0.044 0.000 0.882 48 Q CB 0.990 29.742 28.738 0.024 0.000 1.235 48 Q HN 1.398 nan 8.270 nan 0.000 0.439 49 G N 0.806 109.626 108.800 0.033 0.000 2.336 49 G HA2 -0.009 3.942 3.960 -0.015 0.000 0.300 49 G HA3 -0.009 3.942 3.960 -0.015 0.000 0.300 49 G C -1.385 173.531 174.900 0.026 0.000 1.375 49 G CA -0.876 44.237 45.100 0.021 0.000 0.885 49 G HN 0.403 nan 8.290 nan 0.000 0.599 50 E N 0.417 120.627 120.200 0.016 0.000 2.480 50 E HA 0.194 4.535 4.350 -0.015 0.000 0.258 50 E C -0.146 176.475 176.600 0.035 0.000 0.984 50 E CA 0.438 56.850 56.400 0.019 0.000 0.930 50 E CB 0.865 30.571 29.700 0.010 0.000 0.936 50 E HN 0.534 nan 8.360 nan 0.000 0.466 51 E N 2.524 122.747 120.200 0.038 0.000 2.277 51 E HA 0.443 4.784 4.350 -0.015 0.000 0.266 51 E C -1.342 175.284 176.600 0.042 0.000 0.901 51 E CA -0.624 55.807 56.400 0.051 0.000 0.782 51 E CB 1.580 31.316 29.700 0.059 0.000 1.228 51 E HN 0.382 nan 8.360 nan 0.000 0.424 52 S N 0.988 116.716 115.700 0.048 0.000 2.685 52 S HA 0.194 4.655 4.470 -0.015 0.000 0.282 52 S C 0.215 174.841 174.600 0.042 0.000 1.159 52 S CA -0.278 57.946 58.200 0.039 0.000 0.833 52 S CB 0.879 64.101 63.200 0.037 0.000 1.151 52 S HN 0.706 nan 8.310 nan 0.000 0.485 53 N N 1.173 119.894 118.700 0.034 0.000 2.381 53 N HA -0.058 4.673 4.740 -0.015 0.000 0.182 53 N C 0.556 176.088 175.510 0.037 0.000 1.025 53 N CA 1.602 54.672 53.050 0.033 0.000 0.888 53 N CB -0.142 38.359 38.487 0.025 0.000 0.965 53 N HN 0.664 nan 8.380 nan 0.000 0.438 54 D N -1.690 118.732 120.400 0.036 0.000 2.500 54 D HA 0.071 4.702 4.640 -0.015 0.000 0.217 54 D C -0.366 175.956 176.300 0.037 0.000 1.159 54 D CA -0.186 53.834 54.000 0.033 0.000 0.828 54 D CB 0.081 40.896 40.800 0.024 0.000 1.039 54 D HN 0.260 nan 8.370 nan 0.000 0.512 55 K N 1.338 121.766 120.400 0.048 0.000 2.604 55 K HA 0.359 4.670 4.320 -0.015 0.000 0.247 55 K C -1.425 175.220 176.600 0.075 0.000 0.956 55 K CA -0.590 55.730 56.287 0.055 0.000 0.896 55 K CB 1.216 33.748 32.500 0.052 0.000 1.131 55 K HN -0.150 nan 8.250 nan 0.000 0.440 56 I N 6.150 126.777 120.570 0.095 0.000 2.389 56 I HA 0.353 4.514 4.170 -0.015 0.000 0.288 56 I C -2.321 173.876 176.117 0.134 0.000 0.999 56 I CA -2.890 58.494 61.300 0.140 0.000 1.129 56 I CB 1.281 39.413 38.000 0.220 0.000 1.288 56 I HN 0.519 nan 8.210 nan 0.000 0.444 57 P HA 0.274 nan 4.420 nan 0.000 0.282 57 P C -0.623 176.729 177.300 0.087 0.000 1.262 57 P CA -0.002 63.163 63.100 0.109 0.000 0.773 57 P CB 1.555 33.304 31.700 0.081 0.000 0.879 58 V N 0.212 120.181 119.914 0.091 0.000 3.160 58 V HA 0.963 5.074 4.120 -0.015 0.000 0.310 58 V C -0.941 175.236 176.094 0.139 0.000 1.181 58 V CA -1.517 60.776 62.300 -0.013 0.000 1.047 58 V CB 1.699 33.420 31.823 -0.170 0.000 1.068 58 V HN 0.632 nan 8.190 nan 0.000 0.441 59 A N 2.125 125.004 122.820 0.098 0.000 2.350 59 A HA 0.924 5.234 4.320 -0.015 0.000 0.324 59 A C -0.925 176.768 177.584 0.182 0.000 1.118 59 A CA -0.764 51.420 52.037 0.246 0.000 0.783 59 A CB 1.370 20.486 19.000 0.193 0.000 1.236 59 A HN 1.033 nan 8.150 nan 0.000 0.457 60 L N 2.598 123.963 121.223 0.236 0.000 2.345 60 L HA 0.615 4.946 4.340 -0.015 0.000 0.274 60 L C 0.573 177.502 176.870 0.098 0.000 0.999 60 L CA -0.336 54.501 54.840 -0.005 0.000 0.849 60 L CB 1.738 43.539 42.059 -0.430 0.000 1.220 60 L HN 0.862 nan 8.230 nan 0.000 0.422 61 G N 2.580 111.341 108.800 -0.065 0.000 2.568 61 G HA2 0.694 4.645 3.960 -0.015 0.000 0.313 61 G HA3 0.694 4.645 3.960 -0.015 0.000 0.313 61 G C -1.181 173.570 174.900 -0.247 0.000 1.227 61 G CA -0.698 44.060 45.100 -0.570 0.000 0.979 61 G HN 0.173 nan 8.290 nan 0.000 0.486 62 L N 0.788 121.804 121.223 -0.345 0.000 2.326 62 L HA 0.346 4.677 4.340 -0.015 0.000 0.278 62 L C 0.966 177.691 176.870 -0.242 0.000 1.092 62 L CA -0.449 54.212 54.840 -0.298 0.000 0.810 62 L CB 1.367 43.250 42.059 -0.293 0.000 1.153 62 L HN 0.504 nan 8.230 nan 0.000 0.439 63 K N 3.223 123.505 120.400 -0.197 0.000 2.472 63 K HA -0.042 4.269 4.320 -0.015 0.000 0.280 63 K C 0.210 176.743 176.600 -0.110 0.000 1.028 63 K CA 0.488 56.702 56.287 -0.122 0.000 1.045 63 K CB 0.064 32.507 32.500 -0.094 0.000 0.902 63 K HN 0.664 nan 8.250 nan 0.000 0.478 64 E N 1.234 121.389 120.200 -0.075 0.000 2.971 64 E HA -0.266 4.075 4.350 -0.015 0.000 0.278 64 E C -1.002 175.558 176.600 -0.067 0.000 1.009 64 E CA 0.969 57.337 56.400 -0.054 0.000 0.862 64 E CB -0.671 29.002 29.700 -0.045 0.000 1.436 64 E HN 0.548 nan 8.360 nan 0.000 0.434 65 K N 0.399 120.737 120.400 -0.103 0.000 2.468 65 K HA 0.242 4.553 4.320 -0.015 0.000 0.252 65 K C -0.253 176.278 176.600 -0.115 0.000 0.932 65 K CA -0.556 55.669 56.287 -0.102 0.000 0.794 65 K CB 1.050 33.470 32.500 -0.132 0.000 1.241 65 K HN 0.192 nan 8.250 nan 0.000 0.428 66 N N 3.633 122.308 118.700 -0.042 0.000 3.254 66 N HA 0.140 4.871 4.740 -0.015 0.000 0.308 66 N C -0.945 174.575 175.510 0.016 0.000 1.281 66 N CA -0.191 52.870 53.050 0.019 0.000 1.212 66 N CB -0.034 38.491 38.487 0.064 0.000 1.478 66 N HN 0.186 nan 8.380 nan 0.000 0.548 67 L N 1.593 122.744 121.223 -0.120 0.000 2.438 67 L HA 0.473 4.804 4.340 -0.015 0.000 0.270 67 L C -1.261 175.471 176.870 -0.229 0.000 0.972 67 L CA -0.973 53.842 54.840 -0.042 0.000 0.831 67 L CB 1.309 43.343 42.059 -0.042 0.000 1.273 67 L HN 0.272 nan 8.230 nan 0.000 0.405 68 Y N 2.492 122.829 120.300 0.062 0.000 2.499 68 Y HA 0.484 5.027 4.550 -0.011 0.000 0.347 68 Y C -0.127 175.941 175.900 0.280 0.000 0.987 68 Y CA -0.774 57.398 58.100 0.120 0.000 1.044 68 Y CB 2.193 40.623 38.460 -0.050 0.000 1.245 68 Y HN 0.320 nan 8.280 nan 0.000 0.461 69 L N 2.518 124.003 121.223 0.436 0.000 2.410 69 L HA 0.328 4.659 4.340 -0.015 0.000 0.273 69 L C 0.210 177.481 176.870 0.669 0.000 1.144 69 L CA 0.259 55.359 54.840 0.433 0.000 0.863 69 L CB 0.808 42.983 42.059 0.194 0.000 1.140 69 L HN 0.590 nan 8.230 nan 0.000 0.463 70 S N 2.341 118.325 115.700 0.474 0.000 2.599 70 S HA 0.586 5.047 4.470 -0.015 0.000 0.287 70 S C -1.090 173.602 174.600 0.153 0.000 1.105 70 S CA -0.568 57.759 58.200 0.211 0.000 0.899 70 S CB 1.583 64.758 63.200 -0.041 0.000 1.100 70 S HN 0.623 nan 8.310 nan 0.000 0.482 71 C N 3.299 122.567 119.300 -0.053 0.000 2.345 71 C HA 0.868 5.319 4.460 -0.015 0.000 0.323 71 C C -0.194 174.823 174.990 0.045 0.000 1.276 71 C CA -0.540 58.495 59.018 0.028 0.000 1.543 71 C CB -0.076 27.660 27.740 -0.007 0.000 2.211 71 C HN 0.730 nan 8.230 nan 0.000 0.493 72 V N 2.163 122.102 119.914 0.042 0.000 3.114 72 V HA 0.659 4.770 4.120 -0.015 0.000 0.308 72 V C -0.830 175.215 176.094 -0.082 0.000 1.168 72 V CA -0.917 61.392 62.300 0.015 0.000 1.015 72 V CB 1.537 33.333 31.823 -0.045 0.000 1.050 72 V HN 0.681 nan 8.190 nan 0.000 0.433 73 L N 2.367 123.547 121.223 -0.072 0.000 2.331 73 L HA 0.584 4.915 4.340 -0.015 0.000 0.278 73 L C 0.108 176.900 176.870 -0.131 0.000 1.106 73 L CA 0.026 54.757 54.840 -0.182 0.000 0.824 73 L CB 1.082 43.074 42.059 -0.112 0.000 1.142 73 L HN 0.802 nan 8.230 nan 0.000 0.443 74 K N 2.874 123.183 120.400 -0.151 0.000 2.601 74 K HA 0.223 4.534 4.320 -0.015 0.000 0.249 74 K C -1.127 175.418 176.600 -0.092 0.000 0.966 74 K CA -0.545 55.684 56.287 -0.096 0.000 0.827 74 K CB 1.034 33.490 32.500 -0.074 0.000 1.178 74 K HN 0.550 nan 8.250 nan 0.000 0.437 75 D N 3.597 123.955 120.400 -0.069 0.000 2.746 75 D HA -0.163 4.467 4.640 -0.015 0.000 0.236 75 D C -0.897 175.361 176.300 -0.070 0.000 1.129 75 D CA 1.700 55.667 54.000 -0.056 0.000 0.691 75 D CB -0.722 40.053 40.800 -0.041 0.000 1.077 75 D HN 0.869 nan 8.370 nan 0.000 0.432 76 D N -1.743 118.603 120.400 -0.089 0.000 2.945 76 D HA -0.244 4.386 4.640 -0.015 0.000 0.225 76 D C 0.285 176.490 176.300 -0.159 0.000 1.158 76 D CA 1.527 55.466 54.000 -0.102 0.000 0.805 76 D CB -0.761 40.005 40.800 -0.058 0.000 1.098 76 D HN 0.593 nan 8.370 nan 0.000 0.426 77 K N 0.310 120.573 120.400 -0.228 0.000 2.501 77 K HA 0.445 4.755 4.320 -0.015 0.000 0.252 77 K C -3.019 173.236 176.600 -0.575 0.000 0.934 77 K CA -1.823 54.252 56.287 -0.353 0.000 0.797 77 K CB 2.450 34.849 32.500 -0.169 0.000 1.270 77 K HN -0.358 nan 8.250 nan 0.000 0.431 78 P HA 0.051 nan 4.420 nan 0.000 0.264 78 P C -1.274 175.678 177.300 -0.581 0.000 1.193 78 P CA 0.105 62.442 63.100 -1.272 0.000 0.763 78 P CB 0.804 31.253 31.700 -2.084 0.000 0.810 79 T N 3.219 117.588 114.554 -0.308 0.000 2.912 79 T HA 0.430 4.771 4.350 -0.015 0.000 0.299 79 T C -0.700 174.037 174.700 0.062 0.000 1.052 79 T CA -0.548 61.520 62.100 -0.055 0.000 0.996 79 T CB 1.007 69.848 68.868 -0.046 0.000 1.070 79 T HN 0.133 nan 8.240 nan 0.000 0.465 80 L N 3.683 125.006 121.223 0.166 0.000 2.350 80 L HA 0.650 4.981 4.340 -0.015 0.000 0.275 80 L C -0.232 176.741 176.870 0.171 0.000 1.099 80 L CA 0.352 55.328 54.840 0.228 0.000 0.808 80 L CB 0.612 42.824 42.059 0.255 0.000 1.149 80 L HN 0.851 nan 8.230 nan 0.000 0.442 81 Q N 3.893 123.802 119.800 0.181 0.000 2.482 81 Q HA 0.496 4.827 4.340 -0.015 0.000 0.286 81 Q C -1.976 174.140 176.000 0.192 0.000 1.007 81 Q CA -1.039 54.852 55.803 0.148 0.000 0.801 81 Q CB 1.347 30.131 28.738 0.076 0.000 1.455 81 Q HN 0.453 nan 8.270 nan 0.000 0.398 82 L N 1.895 123.243 121.223 0.208 0.000 2.264 82 L HA 0.491 4.822 4.340 -0.015 0.000 0.289 82 L C -0.300 176.735 176.870 0.275 0.000 1.044 82 L CA 0.129 55.129 54.840 0.267 0.000 0.807 82 L CB 1.071 43.304 42.059 0.290 0.000 1.192 82 L HN 0.896 nan 8.230 nan 0.000 0.425 83 E N 1.628 122.000 120.200 0.287 0.000 2.199 83 E HA 0.380 4.721 4.350 -0.015 0.000 0.269 83 E C -0.891 175.864 176.600 0.258 0.000 0.899 83 E CA -0.479 56.062 56.400 0.235 0.000 0.772 83 E CB 1.691 31.556 29.700 0.275 0.000 1.155 83 E HN 0.550 nan 8.360 nan 0.000 0.408 84 S N 1.827 117.644 115.700 0.195 0.000 2.562 84 S HA 0.413 4.874 4.470 -0.015 0.000 0.275 84 S C -0.311 174.328 174.600 0.065 0.000 1.281 84 S CA -0.727 57.570 58.200 0.161 0.000 1.045 84 S CB 1.170 64.477 63.200 0.177 0.000 0.962 84 S HN 0.443 nan 8.310 nan 0.000 0.503 85 V N -0.372 119.535 119.914 -0.012 0.000 3.102 85 V HA 0.569 4.679 4.120 -0.015 0.000 0.312 85 V C -0.500 175.577 176.094 -0.028 0.000 1.135 85 V CA -1.265 60.934 62.300 -0.168 0.000 1.022 85 V CB 1.774 33.118 31.823 -0.797 0.000 1.056 85 V HN 0.710 nan 8.190 nan 0.000 0.436 86 D N 3.563 123.997 120.400 0.056 0.000 2.412 86 D HA 0.162 4.793 4.640 -0.015 0.000 0.257 86 D C -1.292 175.110 176.300 0.169 0.000 1.217 86 D CA -1.133 52.944 54.000 0.129 0.000 0.897 86 D CB 1.887 42.785 40.800 0.165 0.000 1.132 86 D HN 0.564 nan 8.370 nan 0.000 0.493 87 P HA -0.158 nan 4.420 nan 0.000 0.223 87 P C 0.942 178.315 177.300 0.121 0.000 1.144 87 P CA 0.895 64.066 63.100 0.118 0.000 0.783 87 P CB 0.432 32.176 31.700 0.074 0.000 0.771 88 K N 0.003 120.467 120.400 0.107 0.000 2.323 88 K HA 0.082 4.393 4.320 -0.015 0.000 0.197 88 K C 1.476 178.110 176.600 0.057 0.000 1.043 88 K CA 0.619 56.950 56.287 0.073 0.000 0.997 88 K CB -0.182 32.347 32.500 0.050 0.000 0.807 88 K HN -0.076 nan 8.250 nan 0.000 0.497 89 N N -0.398 118.357 118.700 0.090 0.000 2.236 89 N HA 0.040 4.771 4.740 -0.015 0.000 0.196 89 N C -0.839 174.503 175.510 -0.281 0.000 1.114 89 N CA 0.256 53.267 53.050 -0.065 0.000 0.859 89 N CB 0.489 38.926 38.487 -0.084 0.000 0.982 89 N HN 0.076 nan 8.380 nan 0.000 0.493 90 Y N 0.764 121.037 120.300 -0.044 0.000 2.536 90 Y HA 0.467 5.009 4.550 -0.013 0.000 0.347 90 Y C -1.861 174.056 175.900 0.028 0.000 1.000 90 Y CA -1.995 56.058 58.100 -0.078 0.000 1.051 90 Y CB 1.306 39.650 38.460 -0.193 0.000 1.259 90 Y HN -0.112 nan 8.280 nan 0.000 0.468 91 P HA 0.393 nan 4.420 nan 0.000 0.279 91 P C -1.672 175.579 177.300 -0.082 0.000 1.276 91 P CA -0.705 62.449 63.100 0.091 0.000 0.801 91 P CB 1.604 33.412 31.700 0.180 0.000 1.127 92 K N -1.150 119.158 120.400 -0.153 0.000 2.532 92 K HA 0.372 4.683 4.320 -0.015 0.000 0.265 92 K C 0.485 177.036 176.600 -0.081 0.000 0.948 92 K CA -1.044 55.148 56.287 -0.158 0.000 0.842 92 K CB 1.984 34.304 32.500 -0.299 0.000 1.392 92 K HN 0.022 nan 8.250 nan 0.000 0.436 93 K N 0.387 120.761 120.400 -0.044 0.000 2.063 93 K HA -0.142 4.169 4.320 -0.015 0.000 0.208 93 K C 0.423 177.016 176.600 -0.011 0.000 1.048 93 K CA 1.493 57.777 56.287 -0.004 0.000 0.928 93 K CB -0.085 32.417 32.500 0.003 0.000 0.713 93 K HN 0.262 nan 8.250 nan 0.000 0.442 94 K N 1.549 121.924 120.400 -0.041 0.000 2.356 94 K HA 0.160 4.471 4.320 -0.015 0.000 0.243 94 K C -0.738 175.839 176.600 -0.039 0.000 1.072 94 K CA -0.008 56.261 56.287 -0.030 0.000 1.014 94 K CB 0.297 32.778 32.500 -0.032 0.000 1.523 94 K HN -0.083 nan 8.250 nan 0.000 0.455 95 M N 2.145 121.743 119.600 -0.003 0.000 2.274 95 M HA 0.228 4.699 4.480 -0.015 0.000 0.344 95 M C 0.233 176.607 176.300 0.123 0.000 1.161 95 M CA -0.665 54.668 55.300 0.055 0.000 1.126 95 M CB 0.808 33.452 32.600 0.074 0.000 1.522 95 M HN 0.385 nan 8.290 nan 0.000 0.461 96 E N 1.191 121.546 120.200 0.258 0.000 2.437 96 E HA -0.054 4.287 4.350 -0.015 0.000 0.263 96 E C 0.670 177.308 176.600 0.063 0.000 1.030 96 E CA 0.245 56.742 56.400 0.160 0.000 0.934 96 E CB 0.418 30.235 29.700 0.196 0.000 0.943 96 E HN 0.362 nan 8.360 nan 0.000 0.444 97 K N 2.619 122.978 120.400 -0.069 0.000 2.113 97 K HA -0.221 4.090 4.320 -0.015 0.000 0.208 97 K C 1.640 178.078 176.600 -0.269 0.000 1.047 97 K CA 1.856 58.048 56.287 -0.158 0.000 0.928 97 K CB -0.008 32.376 32.500 -0.193 0.000 0.716 97 K HN 0.545 nan 8.250 nan 0.000 0.446 98 R N -1.080 119.214 120.500 -0.345 0.000 2.193 98 R HA -0.096 4.235 4.340 -0.015 0.000 0.229 98 R C 1.179 177.182 176.300 -0.495 0.000 1.110 98 R CA 1.416 57.234 56.100 -0.470 0.000 0.988 98 R CB -0.483 29.504 30.300 -0.521 0.000 0.871 98 R HN 0.119 nan 8.270 nan 0.000 0.458 99 F N 0.967 120.809 119.950 -0.181 0.000 2.776 99 F HA 0.232 4.749 4.527 -0.017 0.000 0.300 99 F C 0.494 176.182 175.800 -0.187 0.000 1.116 99 F CA -0.416 57.524 58.000 -0.100 0.000 1.375 99 F CB 0.510 39.492 39.000 -0.029 0.000 1.109 99 F HN -0.230 nan 8.300 nan 0.000 0.585 100 V N -0.200 119.604 119.914 -0.182 0.000 2.465 100 V HA 0.119 4.230 4.120 -0.015 0.000 0.279 100 V C -0.776 175.046 176.094 -0.453 0.000 1.045 100 V CA -0.743 61.448 62.300 -0.182 0.000 0.938 100 V CB 0.491 32.256 31.823 -0.097 0.000 0.986 100 V HN 0.122 nan 8.190 nan 0.000 0.467 101 W N 2.472 123.810 121.300 0.064 0.000 2.702 101 W HA 0.493 5.146 4.660 -0.012 0.000 0.331 101 W C 0.019 176.593 176.519 0.093 0.000 1.049 101 W CA -0.579 56.820 57.345 0.090 0.000 1.230 101 W CB 1.100 30.639 29.460 0.131 0.000 1.408 101 W HN 0.431 nan 8.180 nan 0.000 0.492 102 N N 2.629 121.506 118.700 0.294 0.000 2.420 102 N HA 0.136 4.866 4.740 -0.015 0.000 0.249 102 N C -0.469 175.140 175.510 0.165 0.000 1.033 102 N CA -0.561 52.596 53.050 0.180 0.000 0.944 102 N CB 0.810 39.363 38.487 0.111 0.000 1.113 102 N HN 0.247 nan 8.380 nan 0.000 0.502 103 K N 4.272 124.731 120.400 0.099 0.000 2.310 103 K HA 0.259 4.570 4.320 -0.015 0.000 0.290 103 K C -0.901 175.635 176.600 -0.106 0.000 1.077 103 K CA -0.191 56.020 56.287 -0.127 0.000 0.922 103 K CB 0.353 32.825 32.500 -0.046 0.000 1.057 103 K HN 0.484 nan 8.250 nan 0.000 0.479 104 I N 4.128 124.597 120.570 -0.169 0.000 2.354 104 I HA 0.178 4.339 4.170 -0.015 0.000 0.292 104 I C -0.185 175.871 176.117 -0.101 0.000 0.989 104 I CA -0.689 60.569 61.300 -0.069 0.000 1.188 104 I CB 1.789 39.794 38.000 0.008 0.000 1.342 104 I HN 0.529 nan 8.210 nan 0.000 0.457 105 E N 6.952 127.124 120.200 -0.046 0.000 2.115 105 E HA 0.419 4.760 4.350 -0.015 0.000 0.282 105 E C -0.151 176.437 176.600 -0.021 0.000 0.987 105 E CA -0.332 56.048 56.400 -0.034 0.000 0.797 105 E CB 1.766 31.466 29.700 -0.001 0.000 1.086 105 E HN 0.547 nan 8.360 nan 0.000 0.397 106 I N 0.026 120.579 120.570 -0.029 0.000 4.787 106 I HA 0.308 4.469 4.170 -0.015 0.000 0.181 106 I C 1.671 177.779 176.117 -0.016 0.000 1.094 106 I CA -0.805 60.481 61.300 -0.024 0.000 1.670 106 I CB -0.254 37.721 38.000 -0.041 0.000 1.325 106 I HN 0.325 nan 8.210 nan 0.000 0.439 107 N N 2.365 121.052 118.700 -0.020 0.000 2.098 107 N HA -0.325 4.406 4.740 -0.015 0.000 0.185 107 N C 0.840 176.348 175.510 -0.004 0.000 0.956 107 N CA 3.324 56.366 53.050 -0.014 0.000 0.888 107 N CB -0.685 37.790 38.487 -0.020 0.000 1.053 107 N HN 0.931 nan 8.380 nan 0.000 0.751 108 N N -1.956 116.743 118.700 -0.002 0.000 2.039 108 N HA 0.134 4.865 4.740 -0.015 0.000 0.228 108 N C -0.834 174.685 175.510 0.015 0.000 1.369 108 N CA -0.395 52.662 53.050 0.012 0.000 0.806 108 N CB 0.542 39.038 38.487 0.015 0.000 1.190 108 N HN 0.033 nan 8.380 nan 0.000 0.506 109 K N 0.517 120.916 120.400 -0.001 0.000 2.267 109 K HA 0.539 4.850 4.320 -0.015 0.000 0.236 109 K C -0.497 176.092 176.600 -0.018 0.000 1.030 109 K CA -0.582 55.706 56.287 0.002 0.000 0.930 109 K CB 1.360 33.848 32.500 -0.019 0.000 1.182 109 K HN 0.044 nan 8.250 nan 0.000 0.474 110 L N 0.955 122.172 121.223 -0.011 0.000 2.370 110 L HA 0.442 4.773 4.340 -0.015 0.000 0.266 110 L C -0.194 176.594 176.870 -0.136 0.000 1.002 110 L CA -0.638 54.115 54.840 -0.144 0.000 0.818 110 L CB 2.091 44.012 42.059 -0.231 0.000 1.325 110 L HN 0.477 nan 8.230 nan 0.000 0.418 111 E N 1.712 121.736 120.200 -0.294 0.000 2.288 111 E HA 0.522 4.863 4.350 -0.015 0.000 0.268 111 E C -1.716 174.685 176.600 -0.333 0.000 0.885 111 E CA -0.642 55.689 56.400 -0.115 0.000 0.767 111 E CB 2.798 32.472 29.700 -0.043 0.000 1.220 111 E HN 0.243 nan 8.360 nan 0.000 0.427 112 F N 1.500 121.582 119.950 0.219 0.000 2.434 112 F HA 0.216 4.736 4.527 -0.012 0.000 0.355 112 F C 0.310 176.346 175.800 0.392 0.000 1.115 112 F CA -0.630 57.474 58.000 0.173 0.000 1.010 112 F CB 1.418 40.304 39.000 -0.190 0.000 1.234 112 F HN 0.313 nan 8.300 nan 0.000 0.439 113 E N 2.088 122.556 120.200 0.447 0.000 2.216 113 E HA 0.259 4.600 4.350 -0.015 0.000 0.279 113 E C -0.289 176.472 176.600 0.268 0.000 0.997 113 E CA -0.444 56.042 56.400 0.143 0.000 0.817 113 E CB 1.473 31.112 29.700 -0.103 0.000 1.096 113 E HN 0.491 nan 8.360 nan 0.000 0.393 114 S N 2.972 118.767 115.700 0.159 0.000 2.537 114 S HA 0.125 4.586 4.470 -0.015 0.000 0.286 114 S C 0.933 175.424 174.600 -0.181 0.000 1.299 114 S CA 0.344 58.438 58.200 -0.176 0.000 1.067 114 S CB 0.974 64.143 63.200 -0.052 0.000 0.864 114 S HN 0.605 nan 8.310 nan 0.000 0.494 115 A N 4.145 126.786 122.820 -0.298 0.000 1.968 115 A HA -0.033 4.278 4.320 -0.015 0.000 0.217 115 A C 2.094 179.512 177.584 -0.277 0.000 1.169 115 A CA 1.521 53.431 52.037 -0.213 0.000 0.638 115 A CB -0.783 18.097 19.000 -0.200 0.000 0.812 115 A HN 0.893 nan 8.150 nan 0.000 0.446 116 Q N -1.323 118.214 119.800 -0.438 0.000 2.083 116 Q HA -0.011 4.320 4.340 -0.015 0.000 0.198 116 Q C -0.625 174.882 176.000 -0.820 0.000 0.969 116 Q CA 1.084 56.472 55.803 -0.692 0.000 0.838 116 Q CB -0.051 28.107 28.738 -0.966 0.000 0.900 116 Q HN 0.511 nan 8.270 nan 0.000 0.436 117 F N 1.180 121.028 119.950 -0.170 0.000 2.359 117 F HA 0.432 4.950 4.527 -0.016 0.000 0.370 117 F C -2.176 173.651 175.800 0.045 0.000 1.077 117 F CA -3.129 54.804 58.000 -0.112 0.000 1.136 117 F CB 1.121 39.943 39.000 -0.297 0.000 1.387 117 F HN -0.072 nan 8.300 nan 0.000 0.468 118 P HA -0.012 nan 4.420 nan 0.000 0.263 118 P C -0.168 177.242 177.300 0.183 0.000 1.175 118 P CA 0.712 63.880 63.100 0.114 0.000 0.761 118 P CB 0.225 31.976 31.700 0.084 0.000 0.794 119 N N -1.156 117.529 118.700 -0.025 0.000 2.782 119 N HA -0.201 4.530 4.740 -0.015 0.000 0.251 119 N C -1.189 174.155 175.510 -0.276 0.000 1.101 119 N CA 0.551 53.524 53.050 -0.129 0.000 0.764 119 N CB -1.647 36.868 38.487 0.047 0.000 1.122 119 N HN 0.458 nan 8.380 nan 0.000 0.561 120 W N 0.673 121.778 121.300 -0.325 0.000 2.532 120 W HA 0.592 5.242 4.660 -0.017 0.000 0.321 120 W C -0.304 176.076 176.519 -0.232 0.000 1.037 120 W CA -0.379 56.903 57.345 -0.104 0.000 1.220 120 W CB 0.620 30.103 29.460 0.038 0.000 1.361 120 W HN -0.054 nan 8.180 nan 0.000 0.468 121 Y N 2.692 123.165 120.300 0.289 0.000 2.524 121 Y HA 0.521 5.061 4.550 -0.016 0.000 0.344 121 Y C 0.492 176.511 175.900 0.199 0.000 1.012 121 Y CA -1.493 56.767 58.100 0.267 0.000 1.068 121 Y CB 1.164 39.711 38.460 0.145 0.000 1.249 121 Y HN 0.052 nan 8.280 nan 0.000 0.468 122 I N 2.436 123.196 120.570 0.317 0.000 2.598 122 I HA 0.094 4.255 4.170 -0.015 0.000 0.284 122 I C -0.223 175.960 176.117 0.111 0.000 1.140 122 I CA 0.796 62.123 61.300 0.045 0.000 1.420 122 I CB 0.217 38.047 38.000 -0.284 0.000 1.387 122 I HN 0.582 nan 8.210 nan 0.000 0.553 123 S N 3.431 119.020 115.700 -0.186 0.000 2.627 123 S HA 0.701 5.162 4.470 -0.015 0.000 0.283 123 S C -0.299 174.028 174.600 -0.455 0.000 1.127 123 S CA -0.844 57.146 58.200 -0.350 0.000 0.863 123 S CB 2.261 65.051 63.200 -0.683 0.000 1.121 123 S HN 0.731 nan 8.310 nan 0.000 0.479 124 T N -1.771 112.662 114.554 -0.202 0.000 2.916 124 T HA 0.760 5.101 4.350 -0.015 0.000 0.292 124 T C -0.174 174.639 174.700 0.189 0.000 1.064 124 T CA -0.744 61.378 62.100 0.037 0.000 1.011 124 T CB 1.673 70.552 68.868 0.020 0.000 1.152 124 T HN 0.469 nan 8.240 nan 0.000 0.510 125 S N -0.193 115.684 115.700 0.295 0.000 2.672 125 S HA 0.229 4.690 4.470 -0.015 0.000 0.276 125 S C 1.195 175.854 174.600 0.098 0.000 1.207 125 S CA -0.628 57.708 58.200 0.227 0.000 1.002 125 S CB 0.972 64.281 63.200 0.182 0.000 0.998 125 S HN 0.726 nan 8.310 nan 0.000 0.542 126 Q N 1.007 120.852 119.800 0.075 0.000 2.172 126 Q HA 0.074 4.405 4.340 -0.015 0.000 0.200 126 Q C 1.065 177.104 176.000 0.064 0.000 0.964 126 Q CA 0.938 56.772 55.803 0.052 0.000 0.855 126 Q CB -0.650 28.113 28.738 0.043 0.000 0.918 126 Q HN 0.773 nan 8.270 nan 0.000 0.444 127 A N 1.584 124.440 122.820 0.061 0.000 2.448 127 A HA 0.089 4.400 4.320 -0.015 0.000 0.239 127 A C 0.081 177.704 177.584 0.065 0.000 1.080 127 A CA -0.214 51.858 52.037 0.058 0.000 0.779 127 A CB 0.208 19.233 19.000 0.042 0.000 1.026 127 A HN 0.089 nan 8.150 nan 0.000 0.499 128 E N 0.089 120.332 120.200 0.071 0.000 2.343 128 E HA 0.248 4.589 4.350 -0.015 0.000 0.269 128 E C 0.427 177.058 176.600 0.051 0.000 1.047 128 E CA 0.502 56.946 56.400 0.073 0.000 0.874 128 E CB 0.350 30.106 29.700 0.093 0.000 1.033 128 E HN 0.699 nan 8.360 nan 0.000 0.409 129 N N 2.051 120.776 118.700 0.042 0.000 2.721 129 N HA -0.176 4.555 4.740 -0.015 0.000 0.249 129 N C -1.139 174.397 175.510 0.042 0.000 1.072 129 N CA 0.658 53.730 53.050 0.037 0.000 0.710 129 N CB -0.500 38.006 38.487 0.032 0.000 0.993 129 N HN 0.331 nan 8.380 nan 0.000 0.547 130 M N -0.179 119.455 119.600 0.057 0.000 2.528 130 M HA 0.482 4.953 4.480 -0.015 0.000 0.318 130 M C -1.956 174.407 176.300 0.105 0.000 1.195 130 M CA -2.142 53.200 55.300 0.069 0.000 1.000 130 M CB 0.551 33.194 32.600 0.073 0.000 1.615 130 M HN -0.145 nan 8.290 nan 0.000 0.469 131 P HA 0.141 nan 4.420 nan 0.000 0.269 131 P C -0.542 176.926 177.300 0.280 0.000 1.215 131 P CA -0.394 62.799 63.100 0.156 0.000 0.780 131 P CB 0.389 32.166 31.700 0.129 0.000 0.898 132 V N 3.806 123.859 119.914 0.231 0.000 2.649 132 V HA 0.372 4.483 4.120 -0.015 0.000 0.292 132 V C 0.241 176.522 176.094 0.311 0.000 1.055 132 V CA 0.527 62.960 62.300 0.221 0.000 1.023 132 V CB -0.488 31.397 31.823 0.104 0.000 0.992 132 V HN 0.522 nan 8.190 nan 0.000 0.480 133 F N 3.372 123.393 119.950 0.118 0.000 2.726 133 F HA 0.788 5.304 4.527 -0.019 0.000 0.324 133 F C -1.250 174.669 175.800 0.197 0.000 1.140 133 F CA -1.818 56.266 58.000 0.140 0.000 0.964 133 F CB 1.361 40.438 39.000 0.128 0.000 1.399 133 F HN 0.276 nan 8.300 nan 0.000 0.491 134 L N 1.901 123.339 121.223 0.358 0.000 2.265 134 L HA 0.803 5.134 4.340 -0.015 0.000 0.289 134 L C -0.093 177.102 176.870 0.541 0.000 1.033 134 L CA -0.184 54.881 54.840 0.376 0.000 0.814 134 L CB 0.664 42.980 42.059 0.429 0.000 1.203 134 L HN 0.939 nan 8.230 nan 0.000 0.423 135 G N 2.352 111.336 108.800 0.307 0.000 2.420 135 G HA2 0.500 4.451 3.960 -0.015 0.000 0.331 135 G HA3 0.500 4.451 3.960 -0.015 0.000 0.331 135 G C 0.224 175.027 174.900 -0.161 0.000 1.168 135 G CA -0.293 44.938 45.100 0.219 0.000 0.936 135 G HN 0.790 nan 8.290 nan 0.000 0.479 136 G N -0.136 108.195 108.800 -0.782 0.000 3.609 136 G HA2 0.442 4.393 3.960 -0.015 0.000 0.280 136 G HA3 0.442 4.393 3.960 -0.015 0.000 0.280 136 G C 0.341 174.913 174.900 -0.546 0.000 1.155 136 G CA 0.442 44.713 45.100 -1.382 0.000 0.876 136 G HN 0.997 nan 8.290 nan 0.000 0.535 137 T N -2.617 111.803 114.554 -0.223 0.000 2.933 137 T HA 0.660 5.001 4.350 -0.015 0.000 0.305 137 T C -0.898 173.760 174.700 -0.070 0.000 1.092 137 T CA -0.887 61.147 62.100 -0.110 0.000 1.008 137 T CB 2.927 71.743 68.868 -0.087 0.000 1.102 137 T HN 0.016 nan 8.240 nan 0.000 0.469 138 K N 0.317 120.665 120.400 -0.087 0.000 2.281 138 K HA 0.677 4.988 4.320 -0.015 0.000 0.242 138 K C 0.922 177.463 176.600 -0.098 0.000 0.971 138 K CA -0.654 55.546 56.287 -0.145 0.000 0.834 138 K CB 1.483 33.851 32.500 -0.220 0.000 1.181 138 K HN 1.150 nan 8.250 nan 0.000 0.435 139 G N 0.636 109.374 108.800 -0.104 0.000 2.258 139 G HA2 -0.259 3.692 3.960 -0.015 0.000 0.274 139 G HA3 -0.259 3.692 3.960 -0.015 0.000 0.274 139 G C 0.334 175.204 174.900 -0.050 0.000 1.021 139 G CA 0.523 45.580 45.100 -0.073 0.000 0.798 139 G HN 0.797 nan 8.290 nan 0.000 0.507 140 G N -1.511 107.261 108.800 -0.046 0.000 2.940 140 G HA2 0.513 4.464 3.960 -0.015 0.000 0.164 140 G HA3 0.513 4.464 3.960 -0.015 0.000 0.164 140 G C 0.794 175.686 174.900 -0.013 0.000 1.326 140 G CA 0.524 45.610 45.100 -0.023 0.000 1.020 140 G HN 0.287 nan 8.290 nan 0.000 0.586 141 Q N 0.123 119.927 119.800 0.007 0.000 2.331 141 Q HA 0.173 4.504 4.340 -0.015 0.000 0.203 141 Q C 0.019 176.040 176.000 0.035 0.000 0.944 141 Q CA 0.571 56.385 55.803 0.017 0.000 0.892 141 Q CB 0.273 29.025 28.738 0.024 0.000 0.983 141 Q HN 0.397 nan 8.270 nan 0.000 0.482 142 D N -0.070 120.362 120.400 0.054 0.000 2.294 142 D HA 0.272 4.903 4.640 -0.015 0.000 0.250 142 D C -0.115 176.175 176.300 -0.017 0.000 1.058 142 D CA -0.341 53.709 54.000 0.084 0.000 0.950 142 D CB 1.380 42.305 40.800 0.208 0.000 1.158 142 D HN 0.030 nan 8.370 nan 0.000 0.453 143 I N 0.591 121.124 120.570 -0.062 0.000 2.353 143 I HA 0.119 4.280 4.170 -0.015 0.000 0.293 143 I C 1.267 177.246 176.117 -0.231 0.000 0.992 143 I CA -0.188 61.009 61.300 -0.172 0.000 1.268 143 I CB 1.332 39.197 38.000 -0.226 0.000 1.387 143 I HN 0.401 nan 8.210 nan 0.000 0.478 144 T N -1.241 113.172 114.554 -0.236 0.000 3.058 144 T HA 0.242 4.583 4.350 -0.015 0.000 0.278 144 T C 0.087 174.712 174.700 -0.124 0.000 0.974 144 T CA -0.389 61.628 62.100 -0.137 0.000 0.893 144 T CB -0.006 68.748 68.868 -0.190 0.000 1.138 144 T HN 0.327 nan 8.240 nan 0.000 0.529 145 D N 1.078 121.284 120.400 -0.323 0.000 2.168 145 D HA 0.680 5.311 4.640 -0.015 0.000 0.246 145 D C -0.895 175.139 176.300 -0.443 0.000 1.050 145 D CA -0.317 53.554 54.000 -0.215 0.000 0.857 145 D CB 1.272 41.972 40.800 -0.168 0.000 1.169 145 D HN 0.193 nan 8.370 nan 0.000 0.453 146 F N -0.453 119.485 119.950 -0.019 0.000 2.650 146 F HA 0.521 5.037 4.527 -0.019 0.000 0.320 146 F C 0.621 176.426 175.800 0.008 0.000 1.091 146 F CA -0.859 57.150 58.000 0.015 0.000 0.962 146 F CB 1.690 40.743 39.000 0.088 0.000 1.363 146 F HN 0.089 nan 8.300 nan 0.000 0.482 147 T N -0.645 114.045 114.554 0.227 0.000 2.924 147 T HA 0.716 5.057 4.350 -0.015 0.000 0.291 147 T C -0.867 173.908 174.700 0.125 0.000 1.045 147 T CA -0.793 61.385 62.100 0.131 0.000 1.015 147 T CB 2.002 70.922 68.868 0.086 0.000 1.103 147 T HN 0.768 nan 8.240 nan 0.000 0.496 148 M N 1.720 121.358 119.600 0.063 0.000 2.465 148 M HA 0.594 5.065 4.480 -0.015 0.000 0.316 148 M C -1.834 174.434 176.300 -0.053 0.000 1.121 148 M CA -0.551 54.732 55.300 -0.029 0.000 0.934 148 M CB 2.002 34.529 32.600 -0.122 0.000 1.692 148 M HN 0.665 nan 8.290 nan 0.000 0.444 149 Q N 3.413 123.170 119.800 -0.071 0.000 2.331 149 Q HA 0.524 4.855 4.340 -0.015 0.000 0.267 149 Q C -1.729 174.242 176.000 -0.048 0.000 1.006 149 Q CA -0.140 55.674 55.803 0.018 0.000 0.818 149 Q CB 1.839 30.613 28.738 0.061 0.000 1.276 149 Q HN 0.608 nan 8.270 nan 0.000 0.450 150 F N 1.375 121.366 119.950 0.068 0.000 2.412 150 F HA 0.453 4.972 4.527 -0.013 0.000 0.348 150 F C 0.448 176.279 175.800 0.052 0.000 1.102 150 F CA -0.878 57.162 58.000 0.067 0.000 1.196 150 F CB 0.830 39.868 39.000 0.064 0.000 1.144 150 F HN 0.291 nan 8.300 nan 0.000 0.541 151 V N 0.054 120.089 119.914 0.201 0.000 2.581 151 V HA 0.376 4.487 4.120 -0.015 0.000 0.303 151 V C 0.748 176.915 176.094 0.121 0.000 1.041 151 V CA -0.477 61.899 62.300 0.126 0.000 0.907 151 V CB 1.260 33.125 31.823 0.070 0.000 0.994 151 V HN 0.876 nan 8.190 nan 0.000 0.442 152 S N 2.164 117.916 115.700 0.087 0.000 2.481 152 S HA -0.186 4.275 4.470 -0.015 0.000 0.253 152 S C 1.092 175.729 174.600 0.062 0.000 0.998 152 S CA 1.204 59.444 58.200 0.067 0.000 0.972 152 S CB -0.968 62.258 63.200 0.045 0.000 0.751 152 S HN 2.508 nan 8.310 nan 0.000 0.515 153 S N 0.000 115.739 115.700 0.064 0.000 2.498 153 S HA 0.000 4.461 4.470 -0.015 0.000 0.327 153 S CA 0.000 58.233 58.200 0.055 0.000 1.107 153 S CB 0.000 63.242 63.200 0.070 0.000 0.593 153 S HN 0.000 nan 8.310 nan 0.000 0.517