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 3ike_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDFRIGQGYD VHQLVPGRPL IIGGVTIPYE RGLLGHSDAD VLLHAITDAL DATA SEQUENCE FGAAALGDIG RHFSDTDPRF KGADSRALLR ECASRVAQAG FAIRNVDSTI DATA SEQUENCE IAQAPKLAPH IDAMRANIAA DLDLPLDRVN VKAKTNEKLG YLGRGEGIEA DATA SEQUENCE QAAALVVR 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 0.000 176.210 176.300 -0.150 0.000 1.140 1 M CA 0.000 55.202 55.300 -0.163 0.000 0.988 1 M CB 0.000 32.641 32.600 0.069 0.000 1.302 2 D N 1.524 121.779 120.400 -0.242 0.000 2.558 2 D HA 0.547 5.186 4.640 -0.002 0.000 0.221 2 D C -0.795 175.462 176.300 -0.072 0.000 1.143 2 D CA -0.016 53.934 54.000 -0.085 0.000 1.010 2 D CB -0.597 40.172 40.800 -0.052 0.000 1.068 2 D HN 0.459 nan 8.370 nan 0.000 0.511 3 F N 2.275 122.275 119.950 0.083 0.000 2.375 3 F HA 0.495 5.021 4.527 -0.002 0.000 0.333 3 F C 1.108 176.951 175.800 0.072 0.000 1.104 3 F CA -0.334 57.714 58.000 0.080 0.000 1.149 3 F CB 0.955 39.984 39.000 0.047 0.000 1.190 3 F HN -0.045 nan 8.300 nan 0.000 0.533 4 R N 3.255 123.914 120.500 0.266 0.000 2.725 4 R HA 0.589 4.928 4.340 -0.002 0.000 0.277 4 R C -1.005 175.337 176.300 0.069 0.000 0.987 4 R CA -0.838 55.328 56.100 0.110 0.000 0.901 4 R CB 2.155 32.445 30.300 -0.016 0.000 1.207 4 R HN 0.787 nan 8.270 nan 0.000 0.463 5 I N -2.077 118.511 120.570 0.030 0.000 2.648 5 I HA 0.905 5.074 4.170 -0.002 0.000 0.304 5 I C -0.073 176.036 176.117 -0.014 0.000 1.009 5 I CA -0.811 60.494 61.300 0.009 0.000 1.114 5 I CB 2.461 40.466 38.000 0.008 0.000 1.293 5 I HN 0.557 nan 8.210 nan 0.000 0.449 6 G N 3.432 112.224 108.800 -0.013 0.000 2.642 6 G HA2 0.651 4.610 3.960 -0.002 0.000 0.293 6 G HA3 0.651 4.610 3.960 -0.002 0.000 0.293 6 G C -1.733 173.172 174.900 0.008 0.000 1.341 6 G CA -0.644 44.452 45.100 -0.008 0.000 0.916 6 G HN 0.872 nan 8.290 nan 0.000 0.474 7 Q N -0.987 118.826 119.800 0.023 0.000 2.416 7 Q HA 0.788 5.127 4.340 -0.002 0.000 0.281 7 Q C -0.507 175.531 176.000 0.064 0.000 1.067 7 Q CA -0.886 54.940 55.803 0.038 0.000 0.809 7 Q CB 2.026 30.785 28.738 0.036 0.000 1.418 7 Q HN 1.127 nan 8.270 nan 0.000 0.411 8 G N 0.300 109.151 108.800 0.084 0.000 2.667 8 G HA2 0.555 4.514 3.960 -0.002 0.000 0.298 8 G HA3 0.555 4.514 3.960 -0.002 0.000 0.298 8 G C -2.389 172.614 174.900 0.172 0.000 1.377 8 G CA -0.759 44.412 45.100 0.118 0.000 0.964 8 G HN 0.570 nan 8.290 nan 0.000 0.493 9 Y N 0.922 121.252 120.300 0.049 0.000 2.477 9 Y HA 0.683 5.232 4.550 -0.001 0.000 0.347 9 Y C -1.608 174.330 175.900 0.062 0.000 0.981 9 Y CA -1.007 57.122 58.100 0.048 0.000 1.033 9 Y CB 2.811 41.292 38.460 0.037 0.000 1.245 9 Y HN 0.596 nan 8.280 nan 0.000 0.455 10 D N 3.240 123.229 120.400 -0.685 0.000 2.736 10 D HA 0.529 5.168 4.640 -0.002 0.000 0.223 10 D C -2.002 173.870 176.300 -0.712 0.000 1.231 10 D CA -0.225 53.439 54.000 -0.561 0.000 0.818 10 D CB 2.612 43.355 40.800 -0.095 0.000 1.587 10 D HN 0.505 nan 8.370 nan 0.000 0.463 11 V N 3.645 123.250 119.914 -0.514 0.000 2.876 11 V HA 0.626 4.745 4.120 -0.002 0.000 0.312 11 V C -1.485 174.417 176.094 -0.321 0.000 1.085 11 V CA -0.286 61.855 62.300 -0.265 0.000 0.945 11 V CB 2.074 33.838 31.823 -0.099 0.000 1.017 11 V HN 0.692 nan 8.190 nan 0.000 0.428 12 H N 3.518 122.579 119.070 -0.016 0.000 2.930 12 H HA 0.402 4.957 4.556 -0.002 0.000 0.371 12 H C -1.036 174.303 175.328 0.017 0.000 1.169 12 H CA -0.671 55.382 56.048 0.008 0.000 1.157 12 H CB 2.221 31.989 29.762 0.010 0.000 1.789 12 H HN 0.664 nan 8.280 nan 0.000 0.547 13 Q N 1.353 121.236 119.800 0.138 0.000 2.392 13 Q HA 0.114 4.453 4.340 -0.002 0.000 0.262 13 Q C -0.417 175.647 176.000 0.107 0.000 1.003 13 Q CA -0.436 55.423 55.803 0.094 0.000 0.888 13 Q CB 1.229 30.004 28.738 0.062 0.000 1.260 13 Q HN 0.139 nan 8.270 nan 0.000 0.435 14 L N 3.746 125.027 121.223 0.098 0.000 2.257 14 L HA 0.348 4.687 4.340 -0.002 0.000 0.290 14 L C -0.788 176.133 176.870 0.084 0.000 1.044 14 L CA -0.279 54.622 54.840 0.102 0.000 0.810 14 L CB 1.061 43.196 42.059 0.127 0.000 1.193 14 L HN 0.481 nan 8.230 nan 0.000 0.425 15 V N 3.554 123.508 119.914 0.067 0.000 3.040 15 V HA 0.802 4.921 4.120 -0.002 0.000 0.312 15 V C -2.658 173.450 176.094 0.023 0.000 1.115 15 V CA -2.363 59.962 62.300 0.042 0.000 0.998 15 V CB 1.638 33.483 31.823 0.036 0.000 1.042 15 V HN 0.598 nan 8.190 nan 0.000 0.433 16 P HA 0.359 nan 4.420 nan 0.000 0.269 16 P C 0.974 178.267 177.300 -0.011 0.000 1.215 16 P CA 1.641 64.730 63.100 -0.018 0.000 0.780 16 P CB 0.822 32.509 31.700 -0.020 0.000 0.898 17 G N 0.187 108.975 108.800 -0.020 0.000 2.184 17 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.264 17 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.264 17 G C 0.182 175.077 174.900 -0.009 0.000 0.975 17 G CA -0.192 44.900 45.100 -0.014 0.000 0.642 17 G HN 0.561 nan 8.290 nan 0.000 0.536 18 R N 0.112 120.610 120.500 -0.003 0.000 2.711 18 R HA 0.525 4.864 4.340 -0.002 0.000 0.284 18 R C -2.707 173.592 176.300 -0.001 0.000 0.968 18 R CA -1.959 54.140 56.100 -0.003 0.000 0.924 18 R CB 1.365 31.666 30.300 0.002 0.000 1.162 18 R HN 0.054 nan 8.270 nan 0.000 0.465 19 P HA 0.108 nan 4.420 nan 0.000 0.275 19 P C -0.620 176.671 177.300 -0.015 0.000 1.227 19 P CA -0.575 62.517 63.100 -0.013 0.000 0.781 19 P CB 0.509 32.193 31.700 -0.027 0.000 0.906 20 L N 4.780 126.000 121.223 -0.004 0.000 2.282 20 L HA 0.384 4.723 4.340 -0.002 0.000 0.287 20 L C -0.853 175.969 176.870 -0.080 0.000 1.075 20 L CA 0.130 54.955 54.840 -0.025 0.000 0.839 20 L CB -0.690 41.379 42.059 0.017 0.000 1.219 20 L HN 0.249 nan 8.230 nan 0.000 0.434 21 I N 6.816 127.326 120.570 -0.100 0.000 2.411 21 I HA 0.420 4.589 4.170 -0.002 0.000 0.284 21 I C -0.699 175.334 176.117 -0.140 0.000 1.012 21 I CA -0.272 60.959 61.300 -0.116 0.000 1.119 21 I CB 1.134 39.071 38.000 -0.105 0.000 1.261 21 I HN 0.441 nan 8.210 nan 0.000 0.448 22 I N 4.818 125.309 120.570 -0.132 0.000 2.499 22 I HA 0.432 4.601 4.170 -0.002 0.000 0.288 22 I C 0.848 176.907 176.117 -0.097 0.000 1.048 22 I CA -0.647 60.578 61.300 -0.125 0.000 1.062 22 I CB 2.019 39.950 38.000 -0.116 0.000 1.238 22 I HN 0.795 nan 8.210 nan 0.000 0.426 23 G N 3.921 112.666 108.800 -0.092 0.000 2.198 23 G HA2 -0.120 3.839 3.960 -0.002 0.000 0.260 23 G HA3 -0.120 3.839 3.960 -0.002 0.000 0.260 23 G C 1.008 175.873 174.900 -0.057 0.000 1.025 23 G CA 0.562 45.624 45.100 -0.063 0.000 0.769 23 G HN 1.685 nan 8.290 nan 0.000 0.507 24 G N -3.051 105.706 108.800 -0.073 0.000 2.184 24 G HA2 -0.063 3.896 3.960 -0.002 0.000 0.264 24 G HA3 -0.063 3.896 3.960 -0.002 0.000 0.264 24 G C 0.443 175.310 174.900 -0.054 0.000 0.975 24 G CA 0.667 45.731 45.100 -0.060 0.000 0.642 24 G HN 1.689 nan 8.290 nan 0.000 0.536 25 V N 1.692 121.569 119.914 -0.062 0.000 2.407 25 V HA 0.511 4.630 4.120 -0.002 0.000 0.278 25 V C 0.774 176.804 176.094 -0.106 0.000 1.037 25 V CA 0.022 62.283 62.300 -0.065 0.000 0.900 25 V CB 1.565 33.357 31.823 -0.053 0.000 0.983 25 V HN 0.251 nan 8.190 nan 0.000 0.459 26 T N 7.099 121.600 114.554 -0.089 0.000 2.737 26 T HA 0.477 4.827 4.350 -0.002 0.000 0.296 26 T C -0.012 174.602 174.700 -0.143 0.000 0.922 26 T CA 0.201 62.245 62.100 -0.093 0.000 1.079 26 T CB -0.111 68.725 68.868 -0.054 0.000 0.892 26 T HN 0.368 nan 8.240 nan 0.000 0.514 27 I N 6.258 126.712 120.570 -0.193 0.000 2.336 27 I HA 0.295 4.464 4.170 -0.002 0.000 0.292 27 I C -2.063 173.998 176.117 -0.093 0.000 0.991 27 I CA -2.784 58.334 61.300 -0.303 0.000 1.227 27 I CB 1.616 39.349 38.000 -0.446 0.000 1.366 27 I HN 0.316 nan 8.210 nan 0.000 0.466 28 P HA 0.140 nan 4.420 nan 0.000 0.270 28 P C -1.336 176.067 177.300 0.171 0.000 1.242 28 P CA 0.335 63.471 63.100 0.061 0.000 0.768 28 P CB 0.119 31.862 31.700 0.072 0.000 0.820 29 Y N 1.396 121.678 120.300 -0.031 0.000 2.620 29 Y HA 0.146 4.696 4.550 0.001 0.000 0.331 29 Y C 0.433 176.322 175.900 -0.018 0.000 1.173 29 Y CA -0.890 57.197 58.100 -0.022 0.000 1.076 29 Y CB 1.415 39.855 38.460 -0.032 0.000 1.336 29 Y HN 0.213 nan 8.280 nan 0.000 0.459 30 E N 1.655 121.546 120.200 -0.514 0.000 2.481 30 E HA 0.187 4.536 4.350 -0.002 0.000 0.195 30 E C -0.237 176.191 176.600 -0.286 0.000 1.047 30 E CA 0.519 56.708 56.400 -0.351 0.000 0.867 30 E CB 0.258 29.747 29.700 -0.352 0.000 0.858 30 E HN 0.336 nan 8.360 nan 0.000 0.513 31 R N -0.967 119.352 120.500 -0.301 0.000 2.888 31 R HA 0.755 5.094 4.340 -0.002 0.000 0.266 31 R C -0.060 176.336 176.300 0.160 0.000 1.020 31 R CA -0.650 55.438 56.100 -0.020 0.000 0.963 31 R CB 2.059 32.380 30.300 0.036 0.000 1.197 31 R HN 0.093 nan 8.270 nan 0.000 0.481 32 G N 0.447 109.306 108.800 0.099 0.000 2.866 32 G HA2 0.516 4.475 3.960 -0.002 0.000 0.289 32 G HA3 0.516 4.475 3.960 -0.002 0.000 0.289 32 G C -1.338 173.589 174.900 0.044 0.000 1.396 32 G CA -0.861 44.284 45.100 0.075 0.000 0.848 32 G HN 0.256 nan 8.290 nan 0.000 0.515 33 L N 0.148 121.368 121.223 -0.005 0.000 2.350 33 L HA 0.483 4.822 4.340 -0.002 0.000 0.275 33 L C -0.375 176.480 176.870 -0.024 0.000 1.099 33 L CA -0.703 54.125 54.840 -0.020 0.000 0.808 33 L CB 1.546 43.540 42.059 -0.109 0.000 1.149 33 L HN 0.358 nan 8.230 nan 0.000 0.442 34 L N 2.506 123.757 121.223 0.046 0.000 2.272 34 L HA 0.821 5.160 4.340 -0.002 0.000 0.289 34 L C 0.012 176.975 176.870 0.155 0.000 1.032 34 L CA 0.460 55.345 54.840 0.075 0.000 0.810 34 L CB 1.093 43.205 42.059 0.088 0.000 1.205 34 L HN 0.621 nan 8.230 nan 0.000 0.422 35 G N 2.069 110.934 108.800 0.108 0.000 2.606 35 G HA2 0.154 4.113 3.960 -0.002 0.000 0.300 35 G HA3 0.154 4.113 3.960 -0.002 0.000 0.300 35 G C -0.453 174.555 174.900 0.180 0.000 1.360 35 G CA -0.192 45.031 45.100 0.205 0.000 0.783 35 G HN 0.660 nan 8.290 nan 0.000 0.484 36 H N -0.067 119.079 119.070 0.126 0.000 2.326 36 H HA 0.071 4.626 4.556 -0.001 0.000 0.301 36 H C 2.255 177.646 175.328 0.106 0.000 1.081 36 H CA 2.431 58.545 56.048 0.109 0.000 1.334 36 H CB 0.025 29.862 29.762 0.125 0.000 1.385 36 H HN 0.532 nan 8.280 nan 0.000 0.504 37 S N 0.044 115.847 115.700 0.171 0.000 2.546 37 S HA -0.048 4.421 4.470 -0.002 0.000 0.265 37 S C 1.207 175.825 174.600 0.029 0.000 1.190 37 S CA -0.115 58.145 58.200 0.100 0.000 1.014 37 S CB 0.157 63.460 63.200 0.173 0.000 1.087 37 S HN 0.538 nan 8.310 nan 0.000 0.525 38 D N -0.369 120.037 120.400 0.009 0.000 2.392 38 D HA 0.125 4.764 4.640 -0.002 0.000 0.228 38 D C 1.032 177.254 176.300 -0.129 0.000 1.003 38 D CA 0.750 54.719 54.000 -0.051 0.000 0.917 38 D CB -1.078 39.688 40.800 -0.056 0.000 0.890 38 D HN 1.179 nan 8.370 nan 0.000 0.532 39 A N 0.108 122.848 122.820 -0.133 0.000 2.799 39 A HA -0.256 4.063 4.320 -0.002 0.000 0.287 39 A C 0.450 177.632 177.584 -0.671 0.000 1.484 39 A CA 0.796 52.552 52.037 -0.469 0.000 0.813 39 A CB -2.339 16.353 19.000 -0.513 0.000 1.009 39 A HN 0.436 nan 8.150 nan 0.000 0.545 40 D N 0.188 120.221 120.400 -0.611 0.000 2.398 40 D HA 0.233 4.872 4.640 -0.002 0.000 0.250 40 D C 1.264 177.143 176.300 -0.702 0.000 1.287 40 D CA 0.911 54.586 54.000 -0.543 0.000 0.992 40 D CB 0.744 41.326 40.800 -0.364 0.000 1.071 40 D HN 0.460 nan 8.370 nan 0.000 0.514 41 V N 5.273 124.971 119.914 -0.360 0.000 2.490 41 V HA -0.230 3.889 4.120 -0.002 0.000 0.250 41 V C 2.086 178.124 176.094 -0.094 0.000 1.061 41 V CA 1.486 63.730 62.300 -0.092 0.000 1.064 41 V CB -0.218 31.642 31.823 0.062 0.000 0.670 41 V HN 0.547 nan 8.190 nan 0.000 0.461 42 L N -0.386 120.764 121.223 -0.122 0.000 2.044 42 L HA -0.009 4.330 4.340 -0.002 0.000 0.205 42 L C 2.162 179.002 176.870 -0.049 0.000 1.075 42 L CA 1.994 56.792 54.840 -0.070 0.000 0.747 42 L CB -0.523 41.497 42.059 -0.066 0.000 0.903 42 L HN 0.280 nan 8.230 nan 0.000 0.435 43 L N -1.129 120.043 121.223 -0.085 0.000 2.141 43 L HA -0.218 4.121 4.340 -0.002 0.000 0.209 43 L C 2.517 179.447 176.870 0.100 0.000 1.094 43 L CA 1.389 56.217 54.840 -0.019 0.000 0.763 43 L CB -0.975 41.061 42.059 -0.039 0.000 0.908 43 L HN 0.453 nan 8.230 nan 0.000 0.437 44 H N -0.299 118.784 119.070 0.021 0.000 2.353 44 H HA -0.126 4.429 4.556 -0.002 0.000 0.300 44 H C 2.394 177.755 175.328 0.055 0.000 1.090 44 H CA 0.758 56.843 56.048 0.062 0.000 1.327 44 H CB 0.106 29.935 29.762 0.111 0.000 1.383 44 H HN 0.396 nan 8.280 nan 0.000 0.508 45 A N 1.181 124.092 122.820 0.152 0.000 1.902 45 A HA -0.141 4.178 4.320 -0.002 0.000 0.217 45 A C 2.391 180.016 177.584 0.068 0.000 1.181 45 A CA 1.305 53.394 52.037 0.086 0.000 0.623 45 A CB -0.659 18.357 19.000 0.027 0.000 0.818 45 A HN 0.303 nan 8.150 nan 0.000 0.443 46 I N -0.453 120.143 120.570 0.043 0.000 2.226 46 I HA -0.215 3.954 4.170 -0.002 0.000 0.245 46 I C 2.532 178.642 176.117 -0.012 0.000 1.100 46 I CA 1.682 62.989 61.300 0.010 0.000 1.374 46 I CB -0.627 37.369 38.000 -0.008 0.000 1.057 46 I HN 0.254 nan 8.210 nan 0.000 0.413 47 T N -0.085 114.475 114.554 0.010 0.000 2.746 47 T HA -0.197 4.152 4.350 -0.002 0.000 0.267 47 T C 1.545 176.242 174.700 -0.005 0.000 1.039 47 T CA 1.572 63.638 62.100 -0.057 0.000 1.142 47 T CB -0.305 68.605 68.868 0.069 0.000 0.866 47 T HN 0.277 nan 8.240 nan 0.000 0.444 48 D N 1.071 121.546 120.400 0.126 0.000 2.123 48 D HA -0.010 4.629 4.640 -0.002 0.000 0.196 48 D C 2.286 178.652 176.300 0.110 0.000 0.992 48 D CA 1.210 55.314 54.000 0.173 0.000 0.833 48 D CB -0.404 40.488 40.800 0.153 0.000 0.954 48 D HN 0.394 nan 8.370 nan 0.000 0.455 49 A N -0.021 122.829 122.820 0.051 0.000 1.969 49 A HA -0.080 4.239 4.320 -0.002 0.000 0.218 49 A C 2.345 179.918 177.584 -0.019 0.000 1.169 49 A CA 0.801 52.852 52.037 0.023 0.000 0.635 49 A CB -0.556 18.452 19.000 0.013 0.000 0.810 49 A HN 0.231 nan 8.150 nan 0.000 0.445 50 L N -2.186 118.991 121.223 -0.078 0.000 2.072 50 L HA -0.077 4.262 4.340 -0.002 0.000 0.205 50 L C 2.398 179.190 176.870 -0.131 0.000 1.079 50 L CA 0.899 55.648 54.840 -0.153 0.000 0.752 50 L CB -0.533 41.374 42.059 -0.254 0.000 0.906 50 L HN 0.304 nan 8.230 nan 0.000 0.436 51 F N 0.656 120.552 119.950 -0.091 0.000 2.095 51 F HA -0.144 4.382 4.527 -0.002 0.000 0.298 51 F C 2.481 178.223 175.800 -0.097 0.000 1.104 51 F CA 1.314 59.243 58.000 -0.118 0.000 1.232 51 F CB -1.425 37.503 39.000 -0.121 0.000 0.987 51 F HN 0.021 nan 8.300 nan 0.000 0.475 52 G N -0.691 108.182 108.800 0.123 0.000 2.421 52 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.216 52 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.216 52 G C 1.922 176.801 174.900 -0.035 0.000 1.171 52 G CA 0.974 46.099 45.100 0.042 0.000 0.775 52 G HN 0.479 nan 8.290 nan 0.000 0.543 53 A N 0.927 123.700 122.820 -0.079 0.000 1.940 53 A HA 0.255 4.574 4.320 -0.002 0.000 0.219 53 A C 2.607 179.969 177.584 -0.370 0.000 1.176 53 A CA 2.257 54.194 52.037 -0.167 0.000 0.631 53 A CB -0.514 18.395 19.000 -0.151 0.000 0.814 53 A HN 0.881 nan 8.150 nan 0.000 0.446 54 A N -1.808 120.767 122.820 -0.408 0.000 2.251 54 A HA 0.526 4.845 4.320 -0.002 0.000 0.209 54 A C 1.302 178.742 177.584 -0.242 0.000 1.187 54 A CA 1.042 52.659 52.037 -0.701 0.000 0.823 54 A CB -0.880 17.899 19.000 -0.369 0.000 0.846 54 A HN 2.049 nan 8.150 nan 0.000 0.486 55 A N -0.891 121.863 122.820 -0.110 0.000 2.519 55 A HA -0.131 4.188 4.320 -0.002 0.000 0.297 55 A C 0.463 178.073 177.584 0.043 0.000 1.472 55 A CA 1.119 53.151 52.037 -0.009 0.000 0.739 55 A CB -2.199 16.805 19.000 0.008 0.000 1.096 55 A HN 0.711 nan 8.150 nan 0.000 0.414 56 L N -0.812 120.457 121.223 0.075 0.000 3.122 56 L HA 0.489 4.828 4.340 -0.002 0.000 0.274 56 L C 1.558 178.455 176.870 0.045 0.000 1.222 56 L CA 0.347 55.255 54.840 0.114 0.000 1.028 56 L CB -0.151 42.042 42.059 0.223 0.000 1.386 56 L HN 1.609 nan 8.230 nan 0.000 0.578 57 G N 1.785 110.586 108.800 0.003 0.000 2.554 57 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.253 57 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.253 57 G C -0.832 174.041 174.900 -0.045 0.000 1.172 57 G CA 0.141 45.209 45.100 -0.053 0.000 0.950 57 G HN 0.431 nan 8.290 nan 0.000 0.557 58 D N -1.682 118.640 120.400 -0.130 0.000 2.768 58 D HA 0.509 5.148 4.640 -0.002 0.000 0.327 58 D C 1.114 177.333 176.300 -0.135 0.000 1.302 58 D CA -0.110 53.865 54.000 -0.042 0.000 0.897 58 D CB 0.498 41.306 40.800 0.013 0.000 1.420 58 D HN 0.900 nan 8.370 nan 0.000 0.494 59 I N 0.181 120.792 120.570 0.068 0.000 2.439 59 I HA -0.002 4.167 4.170 -0.002 0.000 0.251 59 I C 2.024 178.126 176.117 -0.025 0.000 1.139 59 I CA 1.592 62.961 61.300 0.114 0.000 1.438 59 I CB -0.308 37.814 38.000 0.204 0.000 1.085 59 I HN 0.608 nan 8.210 nan 0.000 0.427 60 G N 0.574 109.350 108.800 -0.040 0.000 2.442 60 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.219 60 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.219 60 G C 1.776 176.601 174.900 -0.126 0.000 1.141 60 G CA 0.771 45.834 45.100 -0.062 0.000 0.763 60 G HN 0.361 nan 8.290 nan 0.000 0.554 61 R N -0.669 119.710 120.500 -0.201 0.000 2.092 61 R HA -0.055 4.284 4.340 -0.002 0.000 0.231 61 R C 2.202 178.218 176.300 -0.472 0.000 1.119 61 R CA 1.286 57.195 56.100 -0.318 0.000 0.970 61 R CB -0.306 29.764 30.300 -0.382 0.000 0.864 61 R HN 0.466 nan 8.270 nan 0.000 0.440 62 H N -1.817 116.884 119.070 -0.616 0.000 2.486 62 H HA 0.044 4.599 4.556 -0.002 0.000 0.287 62 H C -0.171 174.659 175.328 -0.830 0.000 1.010 62 H CA 0.748 56.256 56.048 -0.901 0.000 1.324 62 H CB 0.583 29.448 29.762 -1.496 0.000 1.446 62 H HN 0.083 nan 8.280 nan 0.000 0.537 63 F N 0.710 120.573 119.950 -0.145 0.000 2.794 63 F HA 0.209 4.735 4.527 -0.001 0.000 0.353 63 F C 0.385 176.025 175.800 -0.266 0.000 1.371 63 F CA -0.921 56.751 58.000 -0.547 0.000 1.173 63 F CB 0.593 39.069 39.000 -0.874 0.000 1.693 63 F HN -0.212 nan 8.300 nan 0.000 0.606 64 S N 0.915 116.717 115.700 0.171 0.000 2.573 64 S HA -0.116 4.353 4.470 -0.002 0.000 0.297 64 S C 1.533 176.211 174.600 0.130 0.000 1.280 64 S CA 0.027 58.303 58.200 0.128 0.000 1.061 64 S CB 0.352 63.623 63.200 0.117 0.000 0.812 64 S HN 0.583 nan 8.310 nan 0.000 0.500 65 D N 2.132 122.537 120.400 0.008 0.000 2.315 65 D HA -0.099 4.540 4.640 -0.002 0.000 0.211 65 D C 1.762 177.867 176.300 -0.324 0.000 0.977 65 D CA 1.817 55.765 54.000 -0.086 0.000 0.894 65 D CB 0.021 40.789 40.800 -0.053 0.000 0.910 65 D HN 0.785 nan 8.370 nan 0.000 0.490 66 T N -3.690 110.755 114.554 -0.182 0.000 2.971 66 T HA 0.026 4.375 4.350 -0.002 0.000 0.252 66 T C 0.655 175.302 174.700 -0.089 0.000 1.022 66 T CA -0.527 61.455 62.100 -0.197 0.000 0.980 66 T CB 0.450 69.269 68.868 -0.082 0.000 1.044 66 T HN -0.179 nan 8.240 nan 0.000 0.501 67 D N 4.247 124.673 120.400 0.044 0.000 2.363 67 D HA 0.117 4.756 4.640 -0.002 0.000 0.263 67 D C -1.213 175.165 176.300 0.129 0.000 1.258 67 D CA -1.978 52.063 54.000 0.068 0.000 0.907 67 D CB 1.666 42.526 40.800 0.101 0.000 1.107 67 D HN 0.116 nan 8.370 nan 0.000 0.495 68 P HA -0.150 nan 4.420 nan 0.000 0.228 68 P C 1.066 178.373 177.300 0.012 0.000 1.151 68 P CA 0.622 63.811 63.100 0.149 0.000 0.770 68 P CB 0.007 31.743 31.700 0.061 0.000 0.786 69 R N -0.970 119.422 120.500 -0.181 0.000 2.235 69 R HA 0.011 4.350 4.340 -0.002 0.000 0.213 69 R C 0.991 177.112 176.300 -0.298 0.000 1.059 69 R CA 0.942 56.846 56.100 -0.328 0.000 0.997 69 R CB -0.953 29.032 30.300 -0.525 0.000 0.884 69 R HN 0.076 nan 8.270 nan 0.000 0.462 70 F N 1.686 121.724 119.950 0.146 0.000 2.660 70 F HA 0.302 4.828 4.527 -0.002 0.000 0.302 70 F C 1.047 176.837 175.800 -0.016 0.000 1.103 70 F CA -0.209 57.869 58.000 0.130 0.000 1.340 70 F CB -0.354 38.779 39.000 0.222 0.000 1.048 70 F HN 0.010 nan 8.300 nan 0.000 0.551 71 K N 0.542 120.870 120.400 -0.120 0.000 2.416 71 K HA 0.485 4.804 4.320 -0.002 0.000 0.283 71 K C 1.391 177.884 176.600 -0.177 0.000 1.037 71 K CA 0.216 56.222 56.287 -0.468 0.000 0.995 71 K CB -0.753 31.533 32.500 -0.357 0.000 0.938 71 K HN 0.688 nan 8.250 nan 0.000 0.475 72 G N 0.466 109.172 108.800 -0.156 0.000 2.180 72 G HA2 0.031 3.990 3.960 -0.002 0.000 0.263 72 G HA3 0.031 3.990 3.960 -0.002 0.000 0.263 72 G C 0.665 175.556 174.900 -0.015 0.000 0.989 72 G CA 0.954 46.015 45.100 -0.064 0.000 0.692 72 G HN 2.198 nan 8.290 nan 0.000 0.526 73 A N 0.087 122.925 122.820 0.031 0.000 2.584 73 A HA 0.372 4.691 4.320 -0.002 0.000 0.239 73 A C 0.722 178.323 177.584 0.028 0.000 1.043 73 A CA 0.768 52.848 52.037 0.071 0.000 0.756 73 A CB 0.263 19.369 19.000 0.176 0.000 0.963 73 A HN 0.535 nan 8.150 nan 0.000 0.511 74 D N 2.565 122.969 120.400 0.008 0.000 2.389 74 D HA 0.102 4.741 4.640 -0.002 0.000 0.263 74 D C 1.038 177.320 176.300 -0.030 0.000 1.255 74 D CA 0.547 54.538 54.000 -0.015 0.000 0.914 74 D CB 0.566 41.355 40.800 -0.018 0.000 1.116 74 D HN 0.361 nan 8.370 nan 0.000 0.502 75 S N 3.730 119.419 115.700 -0.017 0.000 2.474 75 S HA -0.079 4.390 4.470 -0.002 0.000 0.235 75 S C 1.812 176.388 174.600 -0.040 0.000 0.997 75 S CA 0.431 58.630 58.200 -0.001 0.000 0.949 75 S CB 0.151 63.380 63.200 0.048 0.000 0.766 75 S HN 0.523 nan 8.310 nan 0.000 0.517 76 R N 1.247 121.719 120.500 -0.046 0.000 2.075 76 R HA 0.010 4.349 4.340 -0.002 0.000 0.232 76 R C 2.550 178.816 176.300 -0.056 0.000 1.126 76 R CA 1.285 57.357 56.100 -0.045 0.000 0.963 76 R CB -0.442 29.836 30.300 -0.036 0.000 0.858 76 R HN 0.391 nan 8.270 nan 0.000 0.435 77 A N 1.311 124.093 122.820 -0.063 0.000 1.930 77 A HA -0.086 4.233 4.320 -0.002 0.000 0.217 77 A C 2.182 179.680 177.584 -0.144 0.000 1.175 77 A CA 0.994 52.989 52.037 -0.070 0.000 0.627 77 A CB -0.427 18.545 19.000 -0.045 0.000 0.815 77 A HN 0.148 nan 8.150 nan 0.000 0.443 78 L N -1.116 119.953 121.223 -0.258 0.000 2.046 78 L HA -0.163 4.176 4.340 -0.002 0.000 0.208 78 L C 2.552 179.286 176.870 -0.226 0.000 1.077 78 L CA 1.138 55.651 54.840 -0.545 0.000 0.747 78 L CB -0.622 41.012 42.059 -0.708 0.000 0.896 78 L HN 0.443 nan 8.230 nan 0.000 0.432 79 L N 0.110 121.267 121.223 -0.109 0.000 2.017 79 L HA -0.195 4.144 4.340 -0.002 0.000 0.208 79 L C 2.769 179.603 176.870 -0.061 0.000 1.073 79 L CA 1.718 56.518 54.840 -0.066 0.000 0.745 79 L CB -0.545 41.485 42.059 -0.049 0.000 0.894 79 L HN 0.091 nan 8.230 nan 0.000 0.432 80 R N -0.680 119.794 120.500 -0.044 0.000 2.105 80 R HA -0.212 4.127 4.340 -0.002 0.000 0.239 80 R C 2.191 178.501 176.300 0.016 0.000 1.135 80 R CA 1.497 57.587 56.100 -0.018 0.000 0.967 80 R CB -0.341 29.953 30.300 -0.011 0.000 0.861 80 R HN 0.419 nan 8.270 nan 0.000 0.442 81 E N 0.728 120.959 120.200 0.052 0.000 2.072 81 E HA -0.157 4.192 4.350 -0.002 0.000 0.190 81 E C 1.963 178.677 176.600 0.191 0.000 0.982 81 E CA 1.205 57.706 56.400 0.167 0.000 0.803 81 E CB -0.513 29.351 29.700 0.273 0.000 0.755 81 E HN 0.295 nan 8.360 nan 0.000 0.453 82 C N 0.541 119.932 119.300 0.152 0.000 2.376 82 C HA -0.176 4.283 4.460 -0.002 0.000 0.275 82 C C 2.800 177.645 174.990 -0.242 0.000 1.200 82 C CA 2.101 60.972 59.018 -0.245 0.000 1.756 82 C CB -1.470 25.911 27.740 -0.599 0.000 2.050 82 C HN 0.561 nan 8.230 nan 0.000 0.460 83 A N -0.553 122.180 122.820 -0.144 0.000 1.908 83 A HA -0.173 4.146 4.320 -0.002 0.000 0.218 83 A C 2.479 180.054 177.584 -0.015 0.000 1.181 83 A CA 2.520 54.508 52.037 -0.083 0.000 0.627 83 A CB -1.393 17.578 19.000 -0.050 0.000 0.818 83 A HN 0.743 nan 8.150 nan 0.000 0.445 84 S N -0.775 114.936 115.700 0.018 0.000 2.368 84 S HA -0.186 4.283 4.470 -0.002 0.000 0.225 84 S C 2.178 176.824 174.600 0.078 0.000 1.030 84 S CA 1.599 59.831 58.200 0.053 0.000 0.999 84 S CB -0.289 62.955 63.200 0.073 0.000 0.844 84 S HN 0.633 nan 8.310 nan 0.000 0.459 85 R N 0.034 120.593 120.500 0.098 0.000 2.115 85 R HA 0.033 4.372 4.340 -0.002 0.000 0.226 85 R C 2.232 178.617 176.300 0.142 0.000 1.100 85 R CA 1.243 57.428 56.100 0.142 0.000 0.980 85 R CB -0.446 29.983 30.300 0.215 0.000 0.875 85 R HN 0.298 nan 8.270 nan 0.000 0.445 86 V N 1.003 120.970 119.914 0.089 0.000 2.343 86 V HA -0.260 3.859 4.120 -0.002 0.000 0.247 86 V C 2.378 178.595 176.094 0.206 0.000 1.051 86 V CA 2.088 64.471 62.300 0.138 0.000 1.036 86 V CB -0.645 31.189 31.823 0.017 0.000 0.654 86 V HN 0.415 nan 8.190 nan 0.000 0.451 87 A N -0.787 122.102 122.820 0.116 0.000 1.929 87 A HA -0.239 4.080 4.320 -0.002 0.000 0.216 87 A C 2.149 179.770 177.584 0.063 0.000 1.176 87 A CA 1.807 53.895 52.037 0.085 0.000 0.628 87 A CB -0.452 18.578 19.000 0.050 0.000 0.816 87 A HN 0.522 nan 8.150 nan 0.000 0.444 88 Q N -0.224 119.623 119.800 0.078 0.000 2.224 88 Q HA 0.077 4.416 4.340 -0.002 0.000 0.203 88 Q C 1.857 177.895 176.000 0.063 0.000 0.970 88 Q CA 1.498 57.339 55.803 0.063 0.000 0.865 88 Q CB -0.505 28.279 28.738 0.078 0.000 0.922 88 Q HN 0.569 nan 8.270 nan 0.000 0.445 89 A N -0.953 121.940 122.820 0.123 0.000 2.172 89 A HA 0.265 4.584 4.320 -0.002 0.000 0.216 89 A C 1.533 179.062 177.584 -0.093 0.000 1.154 89 A CA 1.050 53.170 52.037 0.137 0.000 0.701 89 A CB -0.602 18.624 19.000 0.377 0.000 0.789 89 A HN 0.636 nan 8.150 nan 0.000 0.465 90 G N -2.752 105.968 108.800 -0.134 0.000 2.148 90 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.203 90 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.203 90 G C -0.113 174.503 174.900 -0.474 0.000 0.993 90 G CA -0.045 44.858 45.100 -0.327 0.000 0.661 90 G HN 0.320 nan 8.290 nan 0.000 0.518 91 F N 1.277 121.222 119.950 -0.010 0.000 2.399 91 F HA 0.763 5.289 4.527 -0.001 0.000 0.334 91 F C 0.698 176.487 175.800 -0.019 0.000 1.097 91 F CA -0.271 57.718 58.000 -0.018 0.000 1.076 91 F CB 1.806 40.803 39.000 -0.005 0.000 1.162 91 F HN 0.289 nan 8.300 nan 0.000 0.495 92 A N 3.453 126.357 122.820 0.140 0.000 2.325 92 A HA 0.778 5.097 4.320 -0.002 0.000 0.333 92 A C -0.577 177.071 177.584 0.108 0.000 1.155 92 A CA -0.697 51.394 52.037 0.089 0.000 0.814 92 A CB 0.497 19.520 19.000 0.038 0.000 1.206 92 A HN 0.722 nan 8.150 nan 0.000 0.482 93 I N 2.181 122.796 120.570 0.076 0.000 2.395 93 I HA 0.289 4.458 4.170 -0.002 0.000 0.289 93 I C 1.107 177.268 176.117 0.073 0.000 1.023 93 I CA -0.588 60.751 61.300 0.065 0.000 1.350 93 I CB 1.120 39.137 38.000 0.028 0.000 1.409 93 I HN 0.722 nan 8.210 nan 0.000 0.507 94 R N 3.881 124.438 120.500 0.096 0.000 2.121 94 R HA 0.224 4.563 4.340 -0.002 0.000 0.206 94 R C 0.155 176.492 176.300 0.062 0.000 1.094 94 R CA 0.596 56.759 56.100 0.104 0.000 1.055 94 R CB -0.205 30.205 30.300 0.183 0.000 0.964 94 R HN 0.853 nan 8.270 nan 0.000 0.473 95 N N -0.855 117.873 118.700 0.047 0.000 2.823 95 N HA 0.150 4.889 4.740 -0.002 0.000 0.251 95 N C -1.528 173.989 175.510 0.012 0.000 1.392 95 N CA -0.475 52.588 53.050 0.023 0.000 0.864 95 N CB 2.116 40.611 38.487 0.014 0.000 1.481 95 N HN -0.233 nan 8.380 nan 0.000 0.508 96 V N 0.625 120.541 119.914 0.004 0.000 2.638 96 V HA 0.420 4.539 4.120 -0.002 0.000 0.306 96 V C -1.036 175.057 176.094 -0.002 0.000 1.052 96 V CA -0.467 61.831 62.300 -0.002 0.000 0.885 96 V CB 1.619 33.438 31.823 -0.008 0.000 0.999 96 V HN 0.890 nan 8.190 nan 0.000 0.424 97 D N 2.491 122.890 120.400 -0.002 0.000 2.490 97 D HA 0.870 5.509 4.640 -0.002 0.000 0.232 97 D C -0.668 175.633 176.300 0.001 0.000 1.053 97 D CA 0.003 54.002 54.000 -0.002 0.000 0.914 97 D CB 2.536 43.335 40.800 -0.002 0.000 1.431 97 D HN 0.774 nan 8.370 nan 0.000 0.483 98 S N -0.078 115.622 115.700 0.001 0.000 2.611 98 S HA 0.732 5.201 4.470 -0.002 0.000 0.268 98 S C -1.379 173.222 174.600 0.002 0.000 1.156 98 S CA -0.850 57.352 58.200 0.003 0.000 0.817 98 S CB 1.578 64.778 63.200 -0.001 0.000 1.122 98 S HN 0.345 nan 8.310 nan 0.000 0.466 99 T N 1.241 115.797 114.554 0.004 0.000 2.952 99 T HA 0.602 4.951 4.350 -0.002 0.000 0.305 99 T C -0.993 173.704 174.700 -0.005 0.000 1.064 99 T CA -0.496 61.605 62.100 0.001 0.000 1.008 99 T CB 0.905 69.778 68.868 0.009 0.000 1.078 99 T HN 0.656 nan 8.240 nan 0.000 0.459 100 I N 3.085 123.648 120.570 -0.011 0.000 2.404 100 I HA 0.543 4.712 4.170 -0.002 0.000 0.293 100 I C -0.660 175.447 176.117 -0.016 0.000 0.992 100 I CA -0.951 60.337 61.300 -0.019 0.000 1.149 100 I CB 1.628 39.611 38.000 -0.028 0.000 1.315 100 I HN 0.476 nan 8.210 nan 0.000 0.446 101 I N 5.631 126.192 120.570 -0.014 0.000 2.382 101 I HA 0.747 4.916 4.170 -0.002 0.000 0.286 101 I C -0.165 175.941 176.117 -0.018 0.000 1.002 101 I CA -0.302 60.989 61.300 -0.015 0.000 1.135 101 I CB 1.635 39.630 38.000 -0.009 0.000 1.288 101 I HN 0.650 nan 8.210 nan 0.000 0.448 102 A N 4.930 127.734 122.820 -0.027 0.000 2.488 102 A HA 0.356 4.675 4.320 -0.002 0.000 0.295 102 A C 0.240 177.805 177.584 -0.033 0.000 1.045 102 A CA -0.487 51.530 52.037 -0.033 0.000 0.703 102 A CB 2.021 20.983 19.000 -0.063 0.000 1.271 102 A HN 0.653 nan 8.150 nan 0.000 0.400 103 Q N 0.860 120.648 119.800 -0.019 0.000 2.084 103 Q HA 0.124 4.464 4.340 -0.002 0.000 0.202 103 Q C 0.535 176.524 176.000 -0.018 0.000 0.978 103 Q CA 1.937 57.735 55.803 -0.008 0.000 0.844 103 Q CB 0.138 28.885 28.738 0.015 0.000 0.898 103 Q HN 1.451 nan 8.270 nan 0.000 0.426 104 A N 0.376 123.165 122.820 -0.052 0.000 2.601 104 A HA 0.616 4.935 4.320 -0.002 0.000 0.291 104 A C -2.701 174.668 177.584 -0.359 0.000 1.075 104 A CA -1.116 50.850 52.037 -0.118 0.000 0.671 104 A CB 1.112 20.118 19.000 0.010 0.000 1.277 104 A HN 0.078 nan 8.150 nan 0.000 0.417 105 P HA 0.270 nan 4.420 nan 0.000 0.289 105 P C -0.942 176.276 177.300 -0.137 0.000 1.299 105 P CA -0.341 62.550 63.100 -0.347 0.000 0.766 105 P CB 0.368 31.798 31.700 -0.449 0.000 1.226 106 K N 0.786 121.162 120.400 -0.041 0.000 2.447 106 K HA 0.089 4.409 4.320 -0.002 0.000 0.281 106 K C 1.040 177.662 176.600 0.037 0.000 1.031 106 K CA 0.233 56.516 56.287 -0.006 0.000 1.019 106 K CB 0.029 32.532 32.500 0.005 0.000 0.918 106 K HN 0.421 nan 8.250 nan 0.000 0.476 107 L N 1.821 123.059 121.223 0.025 0.000 2.463 107 L HA 0.020 4.359 4.340 -0.002 0.000 0.219 107 L C 2.216 179.115 176.870 0.048 0.000 1.088 107 L CA 0.349 55.236 54.840 0.078 0.000 0.849 107 L CB -0.246 41.823 42.059 0.016 0.000 1.012 107 L HN 0.696 nan 8.230 nan 0.000 0.468 108 A N 1.632 124.445 122.820 -0.012 0.000 1.903 108 A HA -0.173 4.146 4.320 -0.002 0.000 0.219 108 A C -0.133 177.388 177.584 -0.105 0.000 1.191 108 A CA 2.021 54.031 52.037 -0.044 0.000 0.638 108 A CB -1.907 17.067 19.000 -0.044 0.000 0.823 108 A HN 0.301 nan 8.150 nan 0.000 0.451 109 P HA -0.081 nan 4.420 nan 0.000 0.230 109 P C 0.500 177.503 177.300 -0.495 0.000 1.158 109 P CA 1.103 63.979 63.100 -0.373 0.000 0.769 109 P CB -0.168 31.246 31.700 -0.477 0.000 0.807 110 H N -2.193 116.861 119.070 -0.028 0.000 2.755 110 H HA 0.236 4.791 4.556 -0.001 0.000 0.273 110 H C 1.799 177.110 175.328 -0.029 0.000 1.055 110 H CA -0.261 55.769 56.048 -0.029 0.000 1.191 110 H CB 0.420 30.161 29.762 -0.036 0.000 1.536 110 H HN 0.072 nan 8.280 nan 0.000 0.529 111 I N 1.354 121.949 120.570 0.042 0.000 2.252 111 I HA -0.204 3.965 4.170 -0.002 0.000 0.245 111 I C 1.629 177.751 176.117 0.010 0.000 1.102 111 I CA 1.187 62.500 61.300 0.022 0.000 1.385 111 I CB -0.401 37.600 38.000 0.001 0.000 1.064 111 I HN 0.081 nan 8.210 nan 0.000 0.414 112 D N 1.275 121.673 120.400 -0.002 0.000 2.123 112 D HA -0.147 4.492 4.640 -0.002 0.000 0.196 112 D C 2.257 178.559 176.300 0.004 0.000 0.992 112 D CA 1.602 55.599 54.000 -0.004 0.000 0.833 112 D CB -0.127 40.665 40.800 -0.012 0.000 0.954 112 D HN 0.306 nan 8.370 nan 0.000 0.455 113 A N 0.379 123.208 122.820 0.016 0.000 1.933 113 A HA -0.169 4.150 4.320 -0.002 0.000 0.218 113 A C 2.253 179.845 177.584 0.013 0.000 1.175 113 A CA 1.396 53.446 52.037 0.021 0.000 0.628 113 A CB -0.510 18.518 19.000 0.047 0.000 0.814 113 A HN 0.170 nan 8.150 nan 0.000 0.444 114 M N -1.510 118.099 119.600 0.015 0.000 2.099 114 M HA -0.104 4.375 4.480 -0.002 0.000 0.262 114 M C 2.426 178.722 176.300 -0.006 0.000 1.067 114 M CA 1.491 56.790 55.300 -0.001 0.000 1.124 114 M CB -0.344 32.255 32.600 -0.002 0.000 1.353 114 M HN 0.381 nan 8.290 nan 0.000 0.410 115 R N 0.910 121.408 120.500 -0.003 0.000 2.091 115 R HA -0.163 4.176 4.340 -0.002 0.000 0.238 115 R C 2.062 178.358 176.300 -0.006 0.000 1.136 115 R CA 1.976 58.072 56.100 -0.006 0.000 0.959 115 R CB -0.457 29.840 30.300 -0.005 0.000 0.856 115 R HN 0.399 nan 8.270 nan 0.000 0.437 116 A N 1.441 124.259 122.820 -0.004 0.000 1.883 116 A HA -0.206 4.113 4.320 -0.002 0.000 0.217 116 A C 1.879 179.459 177.584 -0.006 0.000 1.186 116 A CA 1.736 53.770 52.037 -0.004 0.000 0.624 116 A CB -0.608 18.392 19.000 -0.002 0.000 0.822 116 A HN 0.401 nan 8.150 nan 0.000 0.444 117 N N 0.166 118.861 118.700 -0.008 0.000 2.069 117 N HA -0.119 4.620 4.740 -0.002 0.000 0.191 117 N C 1.620 177.121 175.510 -0.016 0.000 1.031 117 N CA 1.737 54.780 53.050 -0.013 0.000 0.852 117 N CB -0.509 37.968 38.487 -0.018 0.000 1.018 117 N HN 0.584 nan 8.380 nan 0.000 0.423 118 I N 0.813 121.373 120.570 -0.017 0.000 2.252 118 I HA -0.204 3.966 4.170 -0.002 0.000 0.245 118 I C 2.268 178.376 176.117 -0.015 0.000 1.102 118 I CA 1.000 62.289 61.300 -0.018 0.000 1.385 118 I CB -0.277 37.712 38.000 -0.018 0.000 1.064 118 I HN 0.060 nan 8.210 nan 0.000 0.414 119 A N 0.760 123.574 122.820 -0.010 0.000 1.898 119 A HA -0.124 4.195 4.320 -0.002 0.000 0.216 119 A C 2.556 180.137 177.584 -0.006 0.000 1.181 119 A CA 1.760 53.793 52.037 -0.006 0.000 0.620 119 A CB -0.850 18.148 19.000 -0.004 0.000 0.819 119 A HN 0.411 nan 8.150 nan 0.000 0.442 120 A N 0.305 123.121 122.820 -0.007 0.000 1.865 120 A HA -0.213 4.107 4.320 -0.002 0.000 0.217 120 A C 1.759 179.339 177.584 -0.008 0.000 1.191 120 A CA 1.952 53.986 52.037 -0.006 0.000 0.623 120 A CB -0.729 18.267 19.000 -0.006 0.000 0.826 120 A HN 0.446 nan 8.150 nan 0.000 0.444 121 D N -0.083 120.309 120.400 -0.013 0.000 2.182 121 D HA -0.103 4.537 4.640 -0.002 0.000 0.201 121 D C 1.607 177.897 176.300 -0.017 0.000 0.986 121 D CA 1.037 55.027 54.000 -0.016 0.000 0.847 121 D CB -0.225 40.561 40.800 -0.024 0.000 0.942 121 D HN 0.480 nan 8.370 nan 0.000 0.467 122 L N -0.158 121.056 121.223 -0.016 0.000 2.607 122 L HA 0.061 4.401 4.340 -0.002 0.000 0.228 122 L C 0.194 177.061 176.870 -0.005 0.000 1.123 122 L CA -0.118 54.712 54.840 -0.016 0.000 0.890 122 L CB 0.026 42.074 42.059 -0.019 0.000 1.103 122 L HN -0.096 nan 8.230 nan 0.000 0.468 123 D N 1.251 121.650 120.400 -0.002 0.000 2.699 123 D HA -0.202 4.437 4.640 -0.002 0.000 0.239 123 D C -0.501 175.802 176.300 0.005 0.000 1.136 123 D CA 0.709 54.711 54.000 0.002 0.000 0.668 123 D CB -1.006 39.797 40.800 0.005 0.000 1.060 123 D HN 0.182 nan 8.370 nan 0.000 0.429 124 L N -0.042 121.183 121.223 0.004 0.000 2.334 124 L HA 0.666 5.005 4.340 -0.002 0.000 0.270 124 L C -1.523 175.350 176.870 0.005 0.000 1.018 124 L CA -1.978 52.866 54.840 0.007 0.000 0.811 124 L CB 1.414 43.477 42.059 0.007 0.000 1.271 124 L HN -0.065 nan 8.230 nan 0.000 0.443 125 P HA 0.100 nan 4.420 nan 0.000 0.272 125 P C 0.806 178.108 177.300 0.004 0.000 1.230 125 P CA -0.317 62.787 63.100 0.005 0.000 0.788 125 P CB 0.835 32.540 31.700 0.007 0.000 0.949 126 L N 0.931 122.154 121.223 0.002 0.000 2.081 126 L HA -0.210 4.129 4.340 -0.002 0.000 0.212 126 L C 1.940 178.810 176.870 0.000 0.000 1.080 126 L CA 1.962 56.802 54.840 -0.000 0.000 0.754 126 L CB -0.977 41.081 42.059 -0.001 0.000 0.893 126 L HN 0.515 nan 8.230 nan 0.000 0.433 127 D N 0.007 120.408 120.400 0.002 0.000 2.378 127 D HA -0.157 4.482 4.640 -0.002 0.000 0.227 127 D C 1.457 177.759 176.300 0.004 0.000 1.012 127 D CA 0.499 54.500 54.000 0.002 0.000 0.905 127 D CB -0.025 40.777 40.800 0.003 0.000 0.895 127 D HN 0.412 nan 8.370 nan 0.000 0.532 128 R N 0.121 120.624 120.500 0.005 0.000 2.509 128 R HA 0.284 4.623 4.340 -0.002 0.000 0.300 128 R C -0.467 175.835 176.300 0.004 0.000 0.985 128 R CA -0.158 55.946 56.100 0.008 0.000 1.092 128 R CB 1.583 31.892 30.300 0.015 0.000 1.237 128 R HN -0.014 nan 8.270 nan 0.000 0.546 129 V N 0.890 120.804 119.914 0.001 0.000 2.531 129 V HA 0.314 4.433 4.120 -0.002 0.000 0.301 129 V C -0.913 175.178 176.094 -0.004 0.000 1.034 129 V CA -1.071 61.227 62.300 -0.002 0.000 0.865 129 V CB 1.979 33.799 31.823 -0.004 0.000 0.995 129 V HN 0.128 nan 8.190 nan 0.000 0.424 130 N N 2.610 121.308 118.700 -0.004 0.000 2.249 130 N HA 0.752 5.491 4.740 -0.002 0.000 0.296 130 N C -1.579 173.927 175.510 -0.006 0.000 1.051 130 N CA -0.350 52.696 53.050 -0.005 0.000 0.815 130 N CB 2.260 40.744 38.487 -0.005 0.000 1.487 130 N HN 0.404 nan 8.380 nan 0.000 0.475 131 V N 2.843 122.753 119.914 -0.006 0.000 2.531 131 V HA 0.498 4.617 4.120 -0.002 0.000 0.301 131 V C -0.516 175.574 176.094 -0.007 0.000 1.034 131 V CA -0.711 61.585 62.300 -0.007 0.000 0.865 131 V CB 1.562 33.380 31.823 -0.008 0.000 0.995 131 V HN 0.621 nan 8.190 nan 0.000 0.424 132 K N 2.794 123.190 120.400 -0.007 0.000 2.267 132 K HA 0.929 5.248 4.320 -0.002 0.000 0.246 132 K C -0.722 175.873 176.600 -0.009 0.000 0.954 132 K CA -0.734 55.548 56.287 -0.007 0.000 0.824 132 K CB 2.689 35.186 32.500 -0.005 0.000 1.167 132 K HN 0.767 nan 8.250 nan 0.000 0.431 133 A N 2.325 125.139 122.820 -0.010 0.000 2.359 133 A HA 0.537 4.856 4.320 -0.002 0.000 0.303 133 A C -1.178 176.399 177.584 -0.013 0.000 1.066 133 A CA -0.864 51.165 52.037 -0.013 0.000 0.730 133 A CB 0.976 19.968 19.000 -0.013 0.000 1.211 133 A HN 0.545 nan 8.150 nan 0.000 0.439 134 K N 1.213 121.604 120.400 -0.014 0.000 2.385 134 K HA 0.639 4.958 4.320 -0.002 0.000 0.248 134 K C -0.064 176.525 176.600 -0.019 0.000 0.955 134 K CA -0.481 55.797 56.287 -0.015 0.000 0.816 134 K CB 2.157 34.650 32.500 -0.012 0.000 1.250 134 K HN 0.865 nan 8.250 nan 0.000 0.434 135 T N -1.839 112.704 114.554 -0.019 0.000 2.824 135 T HA 0.170 4.519 4.350 -0.002 0.000 0.277 135 T C 0.637 175.322 174.700 -0.026 0.000 0.975 135 T CA -0.436 61.652 62.100 -0.021 0.000 0.966 135 T CB 0.672 69.530 68.868 -0.017 0.000 1.054 135 T HN 0.448 nan 8.240 nan 0.000 0.533 136 N N 0.522 119.202 118.700 -0.034 0.000 2.346 136 N HA 0.085 4.824 4.740 -0.002 0.000 0.225 136 N C -0.152 175.334 175.510 -0.039 0.000 1.144 136 N CA -0.071 52.951 53.050 -0.047 0.000 0.837 136 N CB -0.627 37.811 38.487 -0.081 0.000 1.069 136 N HN 0.613 nan 8.380 nan 0.000 0.487 137 E N 0.697 120.881 120.200 -0.026 0.000 2.403 137 E HA -0.301 4.048 4.350 -0.002 0.000 0.241 137 E C -0.271 176.317 176.600 -0.020 0.000 1.201 137 E CA 0.672 57.060 56.400 -0.020 0.000 0.721 137 E CB -1.225 28.463 29.700 -0.019 0.000 1.245 137 E HN 0.593 nan 8.360 nan 0.000 0.392 138 K N -2.417 117.970 120.400 -0.021 0.000 3.472 138 K HA -0.225 4.094 4.320 -0.002 0.000 0.315 138 K C 0.353 176.938 176.600 -0.026 0.000 1.320 138 K CA 1.180 57.457 56.287 -0.017 0.000 0.962 138 K CB -1.433 31.063 32.500 -0.007 0.000 1.251 138 K HN 0.229 nan 8.250 nan 0.000 0.443 139 L N 1.004 122.200 121.223 -0.043 0.000 2.326 139 L HA 0.466 4.805 4.340 -0.002 0.000 0.278 139 L C 1.338 178.148 176.870 -0.100 0.000 1.092 139 L CA 0.727 55.533 54.840 -0.056 0.000 0.810 139 L CB 1.294 43.319 42.059 -0.056 0.000 1.153 139 L HN 0.380 nan 8.230 nan 0.000 0.439 140 G N 1.826 110.579 108.800 -0.078 0.000 2.698 140 G HA2 -0.365 3.594 3.960 -0.002 0.000 0.233 140 G HA3 -0.365 3.594 3.960 -0.002 0.000 0.233 140 G C 0.185 175.034 174.900 -0.084 0.000 1.352 140 G CA 0.475 45.509 45.100 -0.109 0.000 0.879 140 G HN 0.866 nan 8.290 nan 0.000 0.567 141 Y N -1.211 119.105 120.300 0.028 0.000 2.315 141 Y HA 0.150 4.699 4.550 -0.001 0.000 0.288 141 Y C 2.718 178.637 175.900 0.033 0.000 1.154 141 Y CA 1.682 59.801 58.100 0.031 0.000 1.229 141 Y CB -0.555 37.926 38.460 0.034 0.000 0.980 141 Y HN 0.374 nan 8.280 nan 0.000 0.540 142 L N 0.780 121.827 121.223 -0.294 0.000 2.056 142 L HA -0.064 4.275 4.340 -0.002 0.000 0.207 142 L C 2.837 179.681 176.870 -0.044 0.000 1.078 142 L CA 1.246 56.017 54.840 -0.116 0.000 0.749 142 L CB -1.057 40.876 42.059 -0.209 0.000 0.901 142 L HN 0.502 nan 8.230 nan 0.000 0.433 143 G N -0.298 108.460 108.800 -0.069 0.000 2.432 143 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.219 143 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.219 143 G C 1.679 176.587 174.900 0.013 0.000 1.135 143 G CA 0.225 45.310 45.100 -0.025 0.000 0.767 143 G HN 0.287 nan 8.290 nan 0.000 0.550 144 R N 0.064 120.586 120.500 0.035 0.000 2.313 144 R HA 0.180 4.519 4.340 -0.002 0.000 0.199 144 R C 1.622 177.968 176.300 0.076 0.000 0.958 144 R CA 0.418 56.553 56.100 0.058 0.000 1.047 144 R CB 0.049 30.394 30.300 0.075 0.000 0.955 144 R HN 0.358 nan 8.270 nan 0.000 0.481 145 G N 1.569 110.417 108.800 0.080 0.000 2.198 145 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.257 145 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.257 145 G C 0.413 175.384 174.900 0.118 0.000 1.042 145 G CA 0.483 45.641 45.100 0.096 0.000 0.791 145 G HN 0.440 nan 8.290 nan 0.000 0.502 146 E N -0.801 119.487 120.200 0.145 0.000 2.230 146 E HA 0.354 4.703 4.350 -0.002 0.000 0.192 146 E C 1.600 178.288 176.600 0.147 0.000 0.987 146 E CA 0.761 57.248 56.400 0.145 0.000 0.841 146 E CB 0.272 30.070 29.700 0.164 0.000 0.783 146 E HN 0.733 nan 8.360 nan 0.000 0.481 147 G N -0.187 108.729 108.800 0.193 0.000 2.721 147 G HA2 0.615 4.574 3.960 -0.002 0.000 0.296 147 G HA3 0.615 4.574 3.960 -0.002 0.000 0.296 147 G C -1.510 173.476 174.900 0.143 0.000 1.383 147 G CA -0.780 44.421 45.100 0.168 0.000 0.788 147 G HN -0.022 nan 8.290 nan 0.000 0.500 148 I N 0.285 120.922 120.570 0.111 0.000 2.582 148 I HA 0.424 4.593 4.170 -0.002 0.000 0.292 148 I C -0.477 175.669 176.117 0.048 0.000 1.066 148 I CA -0.623 60.714 61.300 0.062 0.000 1.053 148 I CB 2.530 40.539 38.000 0.016 0.000 1.241 148 I HN 0.612 nan 8.210 nan 0.000 0.421 149 E N 4.744 124.956 120.200 0.020 0.000 2.221 149 E HA 0.838 5.187 4.350 -0.002 0.000 0.268 149 E C -1.574 174.988 176.600 -0.064 0.000 0.933 149 E CA -0.694 55.681 56.400 -0.041 0.000 0.809 149 E CB 2.357 32.071 29.700 0.023 0.000 1.190 149 E HN 0.709 nan 8.360 nan 0.000 0.406 150 A N 2.952 125.694 122.820 -0.130 0.000 2.498 150 A HA 0.522 4.841 4.320 -0.002 0.000 0.298 150 A C -1.359 176.196 177.584 -0.048 0.000 1.075 150 A CA -0.686 51.310 52.037 -0.068 0.000 0.714 150 A CB 1.818 20.786 19.000 -0.053 0.000 1.299 150 A HN 0.649 nan 8.150 nan 0.000 0.407 151 Q N -0.268 119.540 119.800 0.014 0.000 2.394 151 Q HA 0.756 5.096 4.340 -0.002 0.000 0.273 151 Q C -0.742 175.281 176.000 0.039 0.000 1.089 151 Q CA -0.805 55.034 55.803 0.060 0.000 0.812 151 Q CB 2.641 31.429 28.738 0.082 0.000 1.353 151 Q HN 1.181 nan 8.270 nan 0.000 0.438 152 A N 0.791 123.640 122.820 0.048 0.000 2.549 152 A HA 0.923 5.242 4.320 -0.002 0.000 0.297 152 A C -1.729 175.873 177.584 0.030 0.000 1.061 152 A CA -0.458 51.597 52.037 0.030 0.000 0.690 152 A CB 1.806 20.820 19.000 0.024 0.000 1.287 152 A HN 0.705 nan 8.150 nan 0.000 0.402 153 A N 0.200 123.030 122.820 0.016 0.000 2.414 153 A HA 0.966 5.285 4.320 -0.002 0.000 0.306 153 A C -0.334 177.252 177.584 0.003 0.000 1.054 153 A CA 0.007 52.050 52.037 0.011 0.000 0.724 153 A CB 1.505 20.509 19.000 0.008 0.000 1.267 153 A HN 2.535 nan 8.150 nan 0.000 0.418 154 A N 0.988 123.808 122.820 -0.001 0.000 2.449 154 A HA 0.723 5.042 4.320 -0.002 0.000 0.302 154 A C -1.456 176.130 177.584 0.005 0.000 1.048 154 A CA -0.420 51.614 52.037 -0.004 0.000 0.708 154 A CB 1.313 20.301 19.000 -0.020 0.000 1.274 154 A HN 1.703 nan 8.150 nan 0.000 0.410 155 L N 3.299 124.536 121.223 0.024 0.000 2.313 155 L HA 0.793 5.132 4.340 -0.002 0.000 0.283 155 L C -0.216 176.718 176.870 0.107 0.000 1.013 155 L CA -0.327 54.550 54.840 0.062 0.000 0.816 155 L CB 1.714 43.803 42.059 0.050 0.000 1.236 155 L HN 0.987 nan 8.230 nan 0.000 0.419 156 V N 3.098 123.093 119.914 0.135 0.000 3.181 156 V HA 0.885 5.005 4.120 -0.002 0.000 0.314 156 V C -1.236 175.004 176.094 0.244 0.000 1.173 156 V CA -0.774 61.618 62.300 0.154 0.000 1.052 156 V CB 1.900 33.754 31.823 0.052 0.000 1.123 156 V HN 0.683 nan 8.190 nan 0.000 0.454 157 V N 0.907 120.935 119.914 0.191 0.000 2.777 157 V HA 0.611 4.730 4.120 -0.002 0.000 0.306 157 V C -0.110 176.025 176.094 0.068 0.000 1.112 157 V CA -0.524 61.764 62.300 -0.020 0.000 0.917 157 V CB 1.790 33.330 31.823 -0.471 0.000 1.018 157 V HN 1.268 nan 8.190 nan 0.000 0.426 158 R N 0.000 120.513 120.500 0.022 0.000 2.786 158 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 158 R CA 0.000 55.937 56.100 -0.272 0.000 0.921 158 R CB 0.000 30.073 30.300 -0.379 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535