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 3ieq_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 0.000 176.219 176.300 -0.136 0.000 1.140 1 M CA 0.000 55.213 55.300 -0.145 0.000 0.988 1 M CB 0.000 32.645 32.600 0.076 0.000 1.302 2 D N 1.360 121.618 120.400 -0.237 0.000 2.631 2 D HA 0.327 4.966 4.640 -0.001 0.000 0.227 2 D C -0.684 175.564 176.300 -0.086 0.000 1.146 2 D CA 0.133 54.077 54.000 -0.093 0.000 1.009 2 D CB -0.146 40.616 40.800 -0.064 0.000 1.057 2 D HN -0.002 nan 8.370 nan 0.000 0.509 3 F N 2.032 122.029 119.950 0.078 0.000 2.389 3 F HA 0.424 4.951 4.527 -0.001 0.000 0.337 3 F C 1.257 177.106 175.800 0.082 0.000 1.112 3 F CA -0.133 57.915 58.000 0.081 0.000 1.192 3 F CB 0.776 39.805 39.000 0.049 0.000 1.185 3 F HN -0.074 nan 8.300 nan 0.000 0.552 4 R N 3.256 123.919 120.500 0.272 0.000 2.725 4 R HA 0.606 4.945 4.340 -0.001 0.000 0.277 4 R C -1.011 175.340 176.300 0.085 0.000 0.987 4 R CA -0.880 55.299 56.100 0.132 0.000 0.901 4 R CB 2.110 32.430 30.300 0.035 0.000 1.207 4 R HN 0.790 nan 8.270 nan 0.000 0.463 5 I N -2.164 118.432 120.570 0.043 0.000 2.693 5 I HA 0.899 5.068 4.170 -0.001 0.000 0.303 5 I C -0.093 176.021 176.117 -0.005 0.000 1.025 5 I CA -0.841 60.471 61.300 0.019 0.000 1.086 5 I CB 2.544 40.555 38.000 0.018 0.000 1.268 5 I HN 0.548 nan 8.210 nan 0.000 0.440 6 G N 3.690 112.485 108.800 -0.009 0.000 2.574 6 G HA2 0.654 4.614 3.960 -0.001 0.000 0.299 6 G HA3 0.654 4.614 3.960 -0.001 0.000 0.299 6 G C -1.670 173.236 174.900 0.010 0.000 1.298 6 G CA -0.639 44.457 45.100 -0.006 0.000 0.952 6 G HN 0.843 nan 8.290 nan 0.000 0.477 7 Q N -0.672 119.143 119.800 0.025 0.000 2.423 7 Q HA 0.800 5.139 4.340 -0.001 0.000 0.278 7 Q C -0.402 175.636 176.000 0.064 0.000 1.097 7 Q CA -0.936 54.891 55.803 0.039 0.000 0.809 7 Q CB 2.110 30.871 28.738 0.039 0.000 1.391 7 Q HN 1.001 nan 8.270 nan 0.000 0.428 8 G N 0.273 109.122 108.800 0.082 0.000 2.612 8 G HA2 0.582 4.541 3.960 -0.001 0.000 0.298 8 G HA3 0.582 4.541 3.960 -0.001 0.000 0.298 8 G C -2.332 172.671 174.900 0.173 0.000 1.336 8 G CA -0.836 44.333 45.100 0.115 0.000 0.953 8 G HN 0.601 nan 8.290 nan 0.000 0.482 9 Y N 0.813 121.143 120.300 0.050 0.000 2.470 9 Y HA 0.648 5.197 4.550 -0.001 0.000 0.341 9 Y C -1.734 174.205 175.900 0.065 0.000 1.021 9 Y CA -0.914 57.217 58.100 0.050 0.000 1.025 9 Y CB 2.734 41.217 38.460 0.039 0.000 1.266 9 Y HN 0.629 nan 8.280 nan 0.000 0.448 10 D N 3.324 123.312 120.400 -0.688 0.000 2.661 10 D HA 0.591 5.230 4.640 -0.001 0.000 0.228 10 D C -2.009 173.874 176.300 -0.695 0.000 1.210 10 D CA -0.253 53.414 54.000 -0.556 0.000 0.826 10 D CB 2.673 43.422 40.800 -0.085 0.000 1.542 10 D HN 0.535 nan 8.370 nan 0.000 0.447 11 V N 3.052 122.690 119.914 -0.460 0.000 2.971 11 V HA 0.594 4.713 4.120 -0.001 0.000 0.309 11 V C -1.751 174.179 176.094 -0.273 0.000 1.130 11 V CA -0.291 61.867 62.300 -0.237 0.000 0.964 11 V CB 2.123 33.890 31.823 -0.094 0.000 1.029 11 V HN 0.719 nan 8.190 nan 0.000 0.427 12 H N 3.348 122.406 119.070 -0.021 0.000 2.851 12 H HA 0.425 4.980 4.556 -0.001 0.000 0.372 12 H C -1.003 174.334 175.328 0.015 0.000 1.158 12 H CA -0.642 55.406 56.048 0.001 0.000 1.159 12 H CB 2.313 32.070 29.762 -0.008 0.000 1.757 12 H HN 0.683 nan 8.280 nan 0.000 0.546 13 Q N 1.349 121.230 119.800 0.135 0.000 2.364 13 Q HA 0.115 4.454 4.340 -0.001 0.000 0.267 13 Q C -0.436 175.626 176.000 0.103 0.000 0.999 13 Q CA -0.404 55.454 55.803 0.092 0.000 0.886 13 Q CB 1.174 29.947 28.738 0.059 0.000 1.243 13 Q HN 0.144 nan 8.270 nan 0.000 0.415 14 L N 4.433 125.713 121.223 0.095 0.000 2.255 14 L HA 0.355 4.694 4.340 -0.001 0.000 0.289 14 L C -0.821 176.097 176.870 0.081 0.000 1.046 14 L CA -0.276 54.622 54.840 0.097 0.000 0.816 14 L CB 0.943 43.076 42.059 0.122 0.000 1.197 14 L HN 0.464 nan 8.230 nan 0.000 0.427 15 V N 3.513 123.465 119.914 0.063 0.000 3.001 15 V HA 0.818 4.937 4.120 -0.001 0.000 0.314 15 V C -2.676 173.430 176.094 0.020 0.000 1.099 15 V CA -2.345 59.978 62.300 0.039 0.000 0.989 15 V CB 1.672 33.516 31.823 0.034 0.000 1.040 15 V HN 0.589 nan 8.190 nan 0.000 0.434 16 P HA 0.415 nan 4.420 nan 0.000 0.272 16 P C 0.850 178.144 177.300 -0.011 0.000 1.230 16 P CA 1.530 64.618 63.100 -0.020 0.000 0.788 16 P CB 0.868 32.553 31.700 -0.025 0.000 0.949 17 G N -0.240 108.549 108.800 -0.018 0.000 2.148 17 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.254 17 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.254 17 G C 0.081 174.976 174.900 -0.008 0.000 0.981 17 G CA -0.238 44.854 45.100 -0.012 0.000 0.670 17 G HN 0.537 nan 8.290 nan 0.000 0.528 18 R N -0.216 120.281 120.500 -0.005 0.000 2.750 18 R HA 0.518 4.857 4.340 -0.001 0.000 0.281 18 R C -2.786 173.511 176.300 -0.004 0.000 0.972 18 R CA -1.942 54.155 56.100 -0.005 0.000 0.912 18 R CB 1.571 31.871 30.300 -0.000 0.000 1.187 18 R HN 0.038 nan 8.270 nan 0.000 0.464 19 P HA 0.117 nan 4.420 nan 0.000 0.275 19 P C -0.597 176.690 177.300 -0.021 0.000 1.227 19 P CA -0.588 62.502 63.100 -0.017 0.000 0.781 19 P CB 0.516 32.198 31.700 -0.031 0.000 0.906 20 L N 4.928 126.145 121.223 -0.010 0.000 2.268 20 L HA 0.386 4.725 4.340 -0.001 0.000 0.289 20 L C -0.859 175.960 176.870 -0.085 0.000 1.064 20 L CA 0.129 54.949 54.840 -0.032 0.000 0.824 20 L CB -0.657 41.405 42.059 0.004 0.000 1.202 20 L HN 0.242 nan 8.230 nan 0.000 0.433 21 I N 6.738 127.244 120.570 -0.106 0.000 2.411 21 I HA 0.426 4.595 4.170 -0.001 0.000 0.284 21 I C -0.666 175.364 176.117 -0.144 0.000 1.012 21 I CA -0.286 60.942 61.300 -0.120 0.000 1.119 21 I CB 1.264 39.199 38.000 -0.109 0.000 1.261 21 I HN 0.439 nan 8.210 nan 0.000 0.448 22 I N 4.920 125.411 120.570 -0.132 0.000 2.499 22 I HA 0.397 4.567 4.170 -0.001 0.000 0.288 22 I C 0.863 176.924 176.117 -0.093 0.000 1.048 22 I CA -0.619 60.607 61.300 -0.124 0.000 1.062 22 I CB 2.019 39.949 38.000 -0.117 0.000 1.238 22 I HN 0.822 nan 8.210 nan 0.000 0.426 23 G N 4.066 112.815 108.800 -0.085 0.000 2.283 23 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.280 23 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.280 23 G C 1.014 175.883 174.900 -0.051 0.000 1.029 23 G CA 0.679 45.745 45.100 -0.057 0.000 0.840 23 G HN 1.626 nan 8.290 nan 0.000 0.505 24 G N -3.180 105.581 108.800 -0.066 0.000 2.184 24 G HA2 -0.069 3.891 3.960 -0.001 0.000 0.264 24 G HA3 -0.069 3.891 3.960 -0.001 0.000 0.264 24 G C 0.430 175.301 174.900 -0.049 0.000 0.975 24 G CA 0.629 45.697 45.100 -0.054 0.000 0.642 24 G HN 1.678 nan 8.290 nan 0.000 0.536 25 V N 1.842 121.722 119.914 -0.057 0.000 2.383 25 V HA 0.499 4.618 4.120 -0.001 0.000 0.275 25 V C 0.772 176.808 176.094 -0.096 0.000 1.036 25 V CA 0.027 62.293 62.300 -0.056 0.000 0.889 25 V CB 1.532 33.334 31.823 -0.035 0.000 0.985 25 V HN 0.261 nan 8.190 nan 0.000 0.459 26 T N 7.178 121.685 114.554 -0.077 0.000 2.727 26 T HA 0.456 4.805 4.350 -0.001 0.000 0.295 26 T C 0.001 174.623 174.700 -0.130 0.000 0.915 26 T CA 0.239 62.288 62.100 -0.085 0.000 1.066 26 T CB -0.186 68.653 68.868 -0.049 0.000 0.891 26 T HN 0.371 nan 8.240 nan 0.000 0.516 27 I N 6.093 126.552 120.570 -0.185 0.000 2.336 27 I HA 0.282 4.452 4.170 -0.001 0.000 0.292 27 I C -2.048 174.010 176.117 -0.098 0.000 0.991 27 I CA -2.774 58.348 61.300 -0.296 0.000 1.227 27 I CB 1.473 39.205 38.000 -0.446 0.000 1.366 27 I HN 0.301 nan 8.210 nan 0.000 0.466 28 P HA 0.044 nan 4.420 nan 0.000 0.260 28 P C -1.335 176.066 177.300 0.168 0.000 1.207 28 P CA 0.540 63.675 63.100 0.058 0.000 0.780 28 P CB -0.015 31.729 31.700 0.073 0.000 0.789 29 Y N 1.540 121.819 120.300 -0.036 0.000 2.565 29 Y HA 0.149 4.700 4.550 0.001 0.000 0.330 29 Y C 0.688 176.575 175.900 -0.021 0.000 1.150 29 Y CA -0.959 57.125 58.100 -0.027 0.000 1.055 29 Y CB 1.509 39.946 38.460 -0.039 0.000 1.337 29 Y HN 0.189 nan 8.280 nan 0.000 0.457 30 E N 1.718 121.600 120.200 -0.529 0.000 2.418 30 E HA 0.099 4.448 4.350 -0.001 0.000 0.197 30 E C -0.220 176.195 176.600 -0.308 0.000 1.026 30 E CA 0.794 56.965 56.400 -0.381 0.000 0.862 30 E CB 0.172 29.637 29.700 -0.391 0.000 0.799 30 E HN 0.368 nan 8.360 nan 0.000 0.518 31 R N -1.230 119.073 120.500 -0.327 0.000 2.867 31 R HA 0.751 5.091 4.340 -0.001 0.000 0.268 31 R C -0.100 176.297 176.300 0.162 0.000 1.014 31 R CA -0.628 55.458 56.100 -0.024 0.000 0.946 31 R CB 2.112 32.423 30.300 0.019 0.000 1.208 31 R HN 0.084 nan 8.270 nan 0.000 0.477 32 G N 0.418 109.275 108.800 0.095 0.000 2.766 32 G HA2 0.538 4.497 3.960 -0.001 0.000 0.288 32 G HA3 0.538 4.497 3.960 -0.001 0.000 0.288 32 G C -1.354 173.568 174.900 0.037 0.000 1.408 32 G CA -0.886 44.253 45.100 0.065 0.000 0.852 32 G HN 0.255 nan 8.290 nan 0.000 0.487 33 L N 0.301 121.516 121.223 -0.013 0.000 2.326 33 L HA 0.449 4.788 4.340 -0.001 0.000 0.278 33 L C -0.293 176.556 176.870 -0.035 0.000 1.092 33 L CA -0.715 54.108 54.840 -0.029 0.000 0.810 33 L CB 1.507 43.495 42.059 -0.118 0.000 1.153 33 L HN 0.344 nan 8.230 nan 0.000 0.439 34 L N 2.869 124.118 121.223 0.044 0.000 2.264 34 L HA 0.815 5.154 4.340 -0.001 0.000 0.289 34 L C 0.108 177.078 176.870 0.166 0.000 1.044 34 L CA 0.524 55.410 54.840 0.077 0.000 0.807 34 L CB 0.984 43.098 42.059 0.092 0.000 1.192 34 L HN 0.635 nan 8.230 nan 0.000 0.425 35 G N 2.175 111.042 108.800 0.113 0.000 2.550 35 G HA2 0.166 4.125 3.960 -0.001 0.000 0.293 35 G HA3 0.166 4.125 3.960 -0.001 0.000 0.293 35 G C -0.485 174.525 174.900 0.184 0.000 1.402 35 G CA -0.149 45.078 45.100 0.212 0.000 0.784 35 G HN 0.675 nan 8.290 nan 0.000 0.482 36 H N 0.015 119.168 119.070 0.139 0.000 2.326 36 H HA 0.086 4.641 4.556 -0.001 0.000 0.301 36 H C 2.172 177.567 175.328 0.112 0.000 1.081 36 H CA 2.427 58.546 56.048 0.118 0.000 1.334 36 H CB 0.011 29.853 29.762 0.132 0.000 1.385 36 H HN 0.557 nan 8.280 nan 0.000 0.504 37 S N -0.040 115.729 115.700 0.114 0.000 2.546 37 S HA -0.026 4.444 4.470 -0.001 0.000 0.265 37 S C 1.255 175.854 174.600 -0.002 0.000 1.190 37 S CA -0.127 58.102 58.200 0.048 0.000 1.014 37 S CB 0.271 63.560 63.200 0.149 0.000 1.087 37 S HN 0.529 nan 8.310 nan 0.000 0.525 38 D N -0.353 120.036 120.400 -0.019 0.000 2.403 38 D HA 0.094 4.734 4.640 -0.001 0.000 0.227 38 D C 1.066 177.265 176.300 -0.168 0.000 0.995 38 D CA 0.875 54.829 54.000 -0.077 0.000 0.928 38 D CB -0.990 39.766 40.800 -0.074 0.000 0.887 38 D HN 1.284 nan 8.370 nan 0.000 0.529 39 A N -0.044 122.648 122.820 -0.213 0.000 2.872 39 A HA -0.233 4.086 4.320 -0.001 0.000 0.273 39 A C 0.391 177.522 177.584 -0.755 0.000 1.442 39 A CA 0.687 52.369 52.037 -0.592 0.000 0.801 39 A CB -2.453 16.205 19.000 -0.570 0.000 1.031 39 A HN 0.424 nan 8.150 nan 0.000 0.582 40 D N 0.284 120.274 120.400 -0.685 0.000 2.367 40 D HA 0.243 4.883 4.640 -0.001 0.000 0.255 40 D C 1.293 177.200 176.300 -0.655 0.000 1.300 40 D CA 0.945 54.621 54.000 -0.540 0.000 0.959 40 D CB 0.803 41.401 40.800 -0.338 0.000 1.064 40 D HN 0.504 nan 8.370 nan 0.000 0.509 41 V N 5.429 125.124 119.914 -0.365 0.000 2.407 41 V HA -0.240 3.879 4.120 -0.001 0.000 0.248 41 V C 2.168 178.211 176.094 -0.086 0.000 1.055 41 V CA 1.519 63.748 62.300 -0.118 0.000 1.049 41 V CB -0.270 31.561 31.823 0.014 0.000 0.662 41 V HN 0.557 nan 8.190 nan 0.000 0.455 42 L N -0.242 120.920 121.223 -0.102 0.000 2.027 42 L HA -0.079 4.261 4.340 -0.001 0.000 0.206 42 L C 2.183 179.035 176.870 -0.029 0.000 1.074 42 L CA 2.111 56.917 54.840 -0.056 0.000 0.745 42 L CB -0.609 41.416 42.059 -0.058 0.000 0.898 42 L HN 0.298 nan 8.230 nan 0.000 0.433 43 L N -1.294 119.898 121.223 -0.052 0.000 2.141 43 L HA -0.210 4.129 4.340 -0.001 0.000 0.209 43 L C 2.518 179.466 176.870 0.131 0.000 1.094 43 L CA 1.293 56.140 54.840 0.010 0.000 0.763 43 L CB -0.859 41.194 42.059 -0.010 0.000 0.908 43 L HN 0.461 nan 8.230 nan 0.000 0.437 44 H N -0.494 118.581 119.070 0.008 0.000 2.357 44 H HA -0.092 4.463 4.556 -0.001 0.000 0.301 44 H C 2.369 177.723 175.328 0.044 0.000 1.082 44 H CA 0.696 56.773 56.048 0.049 0.000 1.342 44 H CB 0.203 30.022 29.762 0.095 0.000 1.389 44 H HN 0.383 nan 8.280 nan 0.000 0.511 45 A N 1.216 124.122 122.820 0.143 0.000 1.902 45 A HA -0.141 4.178 4.320 -0.001 0.000 0.217 45 A C 2.381 180.000 177.584 0.060 0.000 1.181 45 A CA 1.264 53.346 52.037 0.075 0.000 0.623 45 A CB -0.639 18.373 19.000 0.020 0.000 0.818 45 A HN 0.290 nan 8.150 nan 0.000 0.443 46 I N -0.600 119.993 120.570 0.038 0.000 2.252 46 I HA -0.198 3.972 4.170 -0.001 0.000 0.245 46 I C 2.554 178.656 176.117 -0.026 0.000 1.102 46 I CA 1.623 62.925 61.300 0.004 0.000 1.385 46 I CB -0.668 37.325 38.000 -0.011 0.000 1.064 46 I HN 0.245 nan 8.210 nan 0.000 0.414 47 T N -0.016 114.531 114.554 -0.012 0.000 2.684 47 T HA -0.212 4.137 4.350 -0.001 0.000 0.267 47 T C 1.580 176.260 174.700 -0.034 0.000 1.036 47 T CA 1.705 63.753 62.100 -0.086 0.000 1.148 47 T CB -0.327 68.559 68.868 0.031 0.000 0.863 47 T HN 0.270 nan 8.240 nan 0.000 0.436 48 D N 0.977 121.440 120.400 0.105 0.000 2.123 48 D HA -0.030 4.609 4.640 -0.001 0.000 0.196 48 D C 2.284 178.643 176.300 0.099 0.000 0.992 48 D CA 1.237 55.333 54.000 0.160 0.000 0.833 48 D CB -0.435 40.452 40.800 0.145 0.000 0.954 48 D HN 0.382 nan 8.370 nan 0.000 0.455 49 A N 0.002 122.848 122.820 0.043 0.000 1.933 49 A HA -0.121 4.198 4.320 -0.001 0.000 0.218 49 A C 2.383 179.951 177.584 -0.026 0.000 1.175 49 A CA 0.978 53.025 52.037 0.016 0.000 0.628 49 A CB -0.646 18.359 19.000 0.009 0.000 0.814 49 A HN 0.259 nan 8.150 nan 0.000 0.444 50 L N -2.225 118.946 121.223 -0.088 0.000 2.044 50 L HA -0.089 4.250 4.340 -0.001 0.000 0.205 50 L C 2.422 179.204 176.870 -0.146 0.000 1.075 50 L CA 0.992 55.735 54.840 -0.162 0.000 0.747 50 L CB -0.603 41.301 42.059 -0.258 0.000 0.903 50 L HN 0.305 nan 8.230 nan 0.000 0.435 51 F N 0.705 120.592 119.950 -0.104 0.000 2.154 51 F HA -0.171 4.355 4.527 -0.001 0.000 0.301 51 F C 2.449 178.184 175.800 -0.108 0.000 1.087 51 F CA 1.325 59.245 58.000 -0.132 0.000 1.274 51 F CB -1.433 37.487 39.000 -0.133 0.000 1.009 51 F HN 0.034 nan 8.300 nan 0.000 0.485 52 G N -0.846 108.019 108.800 0.108 0.000 2.402 52 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.216 52 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.216 52 G C 1.916 176.794 174.900 -0.037 0.000 1.162 52 G CA 0.815 45.938 45.100 0.038 0.000 0.777 52 G HN 0.466 nan 8.290 nan 0.000 0.539 53 A N 0.926 123.694 122.820 -0.085 0.000 1.972 53 A HA 0.316 4.636 4.320 -0.001 0.000 0.219 53 A C 2.548 179.915 177.584 -0.362 0.000 1.169 53 A CA 2.100 54.038 52.037 -0.164 0.000 0.635 53 A CB -0.459 18.450 19.000 -0.152 0.000 0.810 53 A HN 0.826 nan 8.150 nan 0.000 0.446 54 A N -1.783 120.782 122.820 -0.426 0.000 2.275 54 A HA 0.531 4.850 4.320 -0.001 0.000 0.212 54 A C 1.300 178.739 177.584 -0.241 0.000 1.201 54 A CA 1.010 52.610 52.037 -0.729 0.000 0.843 54 A CB -0.924 17.757 19.000 -0.532 0.000 0.873 54 A HN 2.007 nan 8.150 nan 0.000 0.492 55 A N -1.011 121.744 122.820 -0.108 0.000 2.687 55 A HA -0.147 4.172 4.320 -0.001 0.000 0.299 55 A C 0.513 178.119 177.584 0.036 0.000 1.497 55 A CA 1.165 53.198 52.037 -0.008 0.000 0.751 55 A CB -2.262 16.748 19.000 0.017 0.000 1.048 55 A HN 0.684 nan 8.150 nan 0.000 0.464 56 L N -0.893 120.369 121.223 0.064 0.000 2.965 56 L HA 0.487 4.827 4.340 -0.001 0.000 0.254 56 L C 1.566 178.456 176.870 0.034 0.000 1.220 56 L CA 0.372 55.272 54.840 0.099 0.000 1.023 56 L CB -0.253 41.925 42.059 0.198 0.000 1.355 56 L HN 1.499 nan 8.230 nan 0.000 0.545 57 G N 1.674 110.472 108.800 -0.002 0.000 2.509 57 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.256 57 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.256 57 G C -0.758 174.119 174.900 -0.038 0.000 1.152 57 G CA 0.157 45.227 45.100 -0.050 0.000 0.951 57 G HN 0.472 nan 8.290 nan 0.000 0.559 58 D N -1.594 118.747 120.400 -0.098 0.000 2.652 58 D HA 0.604 5.244 4.640 -0.001 0.000 0.285 58 D C 1.341 177.586 176.300 -0.092 0.000 1.173 58 D CA -0.170 53.818 54.000 -0.020 0.000 0.981 58 D CB 0.595 41.407 40.800 0.020 0.000 1.440 58 D HN 0.895 nan 8.370 nan 0.000 0.485 59 I N 0.080 120.710 120.570 0.099 0.000 2.264 59 I HA -0.105 4.065 4.170 -0.001 0.000 0.248 59 I C 1.896 178.007 176.117 -0.011 0.000 1.111 59 I CA 2.027 63.420 61.300 0.155 0.000 1.382 59 I CB -0.326 37.798 38.000 0.207 0.000 1.060 59 I HN 0.605 nan 8.210 nan 0.000 0.418 60 G N 0.368 109.146 108.800 -0.038 0.000 2.408 60 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.217 60 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.217 60 G C 1.768 176.590 174.900 -0.130 0.000 1.150 60 G CA 0.669 45.732 45.100 -0.061 0.000 0.776 60 G HN 0.379 nan 8.290 nan 0.000 0.542 61 R N -0.421 119.963 120.500 -0.194 0.000 2.105 61 R HA -0.115 4.224 4.340 -0.001 0.000 0.239 61 R C 2.182 178.192 176.300 -0.483 0.000 1.135 61 R CA 1.540 57.455 56.100 -0.309 0.000 0.967 61 R CB -0.355 29.731 30.300 -0.356 0.000 0.861 61 R HN 0.485 nan 8.270 nan 0.000 0.442 62 H N -1.796 116.906 119.070 -0.613 0.000 2.431 62 H HA 0.031 4.586 4.556 -0.001 0.000 0.295 62 H C -0.132 174.676 175.328 -0.867 0.000 1.038 62 H CA 0.721 56.232 56.048 -0.896 0.000 1.360 62 H CB 0.457 29.335 29.762 -1.473 0.000 1.433 62 H HN 0.068 nan 8.280 nan 0.000 0.536 63 F N 1.124 121.002 119.950 -0.120 0.000 2.691 63 F HA 0.192 4.719 4.527 -0.001 0.000 0.371 63 F C 0.386 175.997 175.800 -0.316 0.000 1.159 63 F CA -1.065 56.642 58.000 -0.488 0.000 1.174 63 F CB 0.941 39.473 39.000 -0.780 0.000 1.419 63 F HN -0.185 nan 8.300 nan 0.000 0.514 64 S N 1.185 116.982 115.700 0.162 0.000 2.626 64 S HA -0.127 4.342 4.470 -0.001 0.000 0.303 64 S C 1.477 176.178 174.600 0.169 0.000 1.256 64 S CA -0.121 58.180 58.200 0.168 0.000 1.069 64 S CB 0.276 63.605 63.200 0.214 0.000 0.807 64 S HN 0.615 nan 8.310 nan 0.000 0.500 65 D N 2.872 123.294 120.400 0.037 0.000 2.311 65 D HA -0.097 4.542 4.640 -0.001 0.000 0.212 65 D C 1.643 177.773 176.300 -0.283 0.000 0.972 65 D CA 1.822 55.801 54.000 -0.034 0.000 0.887 65 D CB -0.005 40.779 40.800 -0.027 0.000 0.915 65 D HN 0.815 nan 8.370 nan 0.000 0.497 66 T N -3.599 110.833 114.554 -0.204 0.000 3.043 66 T HA 0.067 4.416 4.350 -0.001 0.000 0.272 66 T C 0.437 175.057 174.700 -0.134 0.000 0.990 66 T CA -0.615 61.314 62.100 -0.285 0.000 0.897 66 T CB 0.560 69.356 68.868 -0.119 0.000 1.111 66 T HN -0.173 nan 8.240 nan 0.000 0.529 67 D N 3.796 124.228 120.400 0.054 0.000 2.358 67 D HA 0.154 4.793 4.640 -0.001 0.000 0.258 67 D C -1.156 175.286 176.300 0.236 0.000 1.223 67 D CA -2.096 51.985 54.000 0.135 0.000 0.886 67 D CB 1.848 42.758 40.800 0.182 0.000 1.120 67 D HN 0.051 nan 8.370 nan 0.000 0.482 68 P HA -0.196 nan 4.420 nan 0.000 0.220 68 P C 1.167 178.484 177.300 0.028 0.000 1.144 68 P CA 0.952 64.138 63.100 0.145 0.000 0.800 68 P CB 0.022 31.756 31.700 0.057 0.000 0.772 69 R N -0.857 119.562 120.500 -0.134 0.000 2.189 69 R HA -0.037 4.302 4.340 -0.001 0.000 0.223 69 R C 1.129 177.244 176.300 -0.309 0.000 1.092 69 R CA 1.196 57.114 56.100 -0.303 0.000 0.989 69 R CB -1.057 28.947 30.300 -0.494 0.000 0.876 69 R HN 0.095 nan 8.270 nan 0.000 0.457 70 F N 1.506 121.532 119.950 0.126 0.000 2.660 70 F HA 0.308 4.834 4.527 -0.002 0.000 0.302 70 F C 0.967 176.666 175.800 -0.168 0.000 1.103 70 F CA -0.140 57.907 58.000 0.077 0.000 1.340 70 F CB -0.215 38.912 39.000 0.212 0.000 1.048 70 F HN 0.020 nan 8.300 nan 0.000 0.551 71 K N 0.556 120.844 120.400 -0.187 0.000 2.412 71 K HA 0.478 4.797 4.320 -0.001 0.000 0.284 71 K C 1.360 177.840 176.600 -0.201 0.000 1.046 71 K CA 0.250 56.255 56.287 -0.471 0.000 0.999 71 K CB -0.804 31.547 32.500 -0.249 0.000 0.941 71 K HN 0.703 nan 8.250 nan 0.000 0.474 72 G N 0.545 109.232 108.800 -0.187 0.000 2.187 72 G HA2 0.048 4.008 3.960 -0.001 0.000 0.261 72 G HA3 0.048 4.008 3.960 -0.001 0.000 0.261 72 G C 0.633 175.512 174.900 -0.034 0.000 1.000 72 G CA 0.886 45.936 45.100 -0.082 0.000 0.718 72 G HN 2.159 nan 8.290 nan 0.000 0.519 73 A N -0.025 122.796 122.820 0.002 0.000 2.565 73 A HA 0.392 4.712 4.320 -0.001 0.000 0.237 73 A C 0.702 178.297 177.584 0.019 0.000 1.053 73 A CA 0.741 52.812 52.037 0.057 0.000 0.755 73 A CB 0.295 19.402 19.000 0.179 0.000 0.980 73 A HN 0.564 nan 8.150 nan 0.000 0.506 74 D N 2.297 122.700 120.400 0.004 0.000 2.346 74 D HA 0.143 4.782 4.640 -0.001 0.000 0.260 74 D C 0.970 177.250 176.300 -0.033 0.000 1.252 74 D CA 0.451 54.440 54.000 -0.018 0.000 0.895 74 D CB 0.568 41.356 40.800 -0.020 0.000 1.097 74 D HN 0.324 nan 8.370 nan 0.000 0.489 75 S N 3.695 119.383 115.700 -0.020 0.000 2.474 75 S HA -0.068 4.401 4.470 -0.001 0.000 0.235 75 S C 1.802 176.377 174.600 -0.041 0.000 0.997 75 S CA 0.412 58.612 58.200 0.001 0.000 0.949 75 S CB 0.151 63.397 63.200 0.076 0.000 0.766 75 S HN 0.523 nan 8.310 nan 0.000 0.517 76 R N 1.315 121.787 120.500 -0.047 0.000 2.075 76 R HA 0.041 4.380 4.340 -0.001 0.000 0.232 76 R C 2.603 178.866 176.300 -0.062 0.000 1.126 76 R CA 1.220 57.291 56.100 -0.048 0.000 0.963 76 R CB -0.485 29.792 30.300 -0.038 0.000 0.858 76 R HN 0.390 nan 8.270 nan 0.000 0.435 77 A N 1.450 124.231 122.820 -0.066 0.000 1.933 77 A HA -0.124 4.195 4.320 -0.001 0.000 0.218 77 A C 2.186 179.681 177.584 -0.148 0.000 1.175 77 A CA 1.159 53.153 52.037 -0.072 0.000 0.628 77 A CB -0.497 18.476 19.000 -0.046 0.000 0.814 77 A HN 0.162 nan 8.150 nan 0.000 0.444 78 L N -1.273 119.793 121.223 -0.261 0.000 2.056 78 L HA -0.144 4.196 4.340 -0.001 0.000 0.207 78 L C 2.555 179.265 176.870 -0.268 0.000 1.078 78 L CA 1.142 55.645 54.840 -0.561 0.000 0.749 78 L CB -0.591 41.047 42.059 -0.701 0.000 0.901 78 L HN 0.457 nan 8.230 nan 0.000 0.433 79 L N 0.069 121.211 121.223 -0.136 0.000 2.046 79 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 79 L C 2.741 179.568 176.870 -0.072 0.000 1.077 79 L CA 1.687 56.476 54.840 -0.086 0.000 0.747 79 L CB -0.486 41.537 42.059 -0.060 0.000 0.896 79 L HN 0.081 nan 8.230 nan 0.000 0.432 80 R N -0.724 119.744 120.500 -0.053 0.000 2.096 80 R HA -0.187 4.152 4.340 -0.001 0.000 0.235 80 R C 2.179 178.488 176.300 0.014 0.000 1.127 80 R CA 1.351 57.438 56.100 -0.022 0.000 0.968 80 R CB -0.273 30.019 30.300 -0.013 0.000 0.861 80 R HN 0.397 nan 8.270 nan 0.000 0.440 81 E N 0.716 120.943 120.200 0.046 0.000 2.072 81 E HA -0.163 4.186 4.350 -0.001 0.000 0.190 81 E C 1.936 178.663 176.600 0.212 0.000 0.982 81 E CA 1.173 57.677 56.400 0.172 0.000 0.803 81 E CB -0.496 29.370 29.700 0.276 0.000 0.755 81 E HN 0.284 nan 8.360 nan 0.000 0.453 82 C N 0.419 119.817 119.300 0.165 0.000 2.393 82 C HA -0.143 4.317 4.460 -0.001 0.000 0.276 82 C C 2.792 177.654 174.990 -0.212 0.000 1.215 82 C CA 1.990 60.883 59.018 -0.210 0.000 1.743 82 C CB -1.429 25.956 27.740 -0.591 0.000 2.044 82 C HN 0.553 nan 8.230 nan 0.000 0.464 83 A N -0.633 122.111 122.820 -0.126 0.000 1.933 83 A HA -0.115 4.205 4.320 -0.001 0.000 0.218 83 A C 2.460 180.041 177.584 -0.005 0.000 1.175 83 A CA 2.258 54.249 52.037 -0.076 0.000 0.628 83 A CB -1.257 17.713 19.000 -0.051 0.000 0.814 83 A HN 0.726 nan 8.150 nan 0.000 0.444 84 S N -0.601 115.116 115.700 0.028 0.000 2.368 84 S HA -0.181 4.289 4.470 -0.001 0.000 0.225 84 S C 2.180 176.832 174.600 0.087 0.000 1.030 84 S CA 1.509 59.745 58.200 0.061 0.000 0.999 84 S CB -0.307 62.939 63.200 0.078 0.000 0.844 84 S HN 0.630 nan 8.310 nan 0.000 0.459 85 R N 0.017 120.584 120.500 0.111 0.000 2.092 85 R HA 0.023 4.362 4.340 -0.001 0.000 0.231 85 R C 2.273 178.663 176.300 0.149 0.000 1.119 85 R CA 1.352 57.543 56.100 0.152 0.000 0.970 85 R CB -0.521 29.915 30.300 0.226 0.000 0.864 85 R HN 0.308 nan 8.270 nan 0.000 0.440 86 V N 1.075 121.045 119.914 0.094 0.000 2.343 86 V HA -0.254 3.865 4.120 -0.001 0.000 0.247 86 V C 2.418 178.637 176.094 0.207 0.000 1.051 86 V CA 2.033 64.409 62.300 0.127 0.000 1.036 86 V CB -0.652 31.168 31.823 -0.006 0.000 0.654 86 V HN 0.411 nan 8.190 nan 0.000 0.451 87 A N -0.804 122.089 122.820 0.122 0.000 1.933 87 A HA -0.285 4.034 4.320 -0.001 0.000 0.218 87 A C 2.147 179.780 177.584 0.082 0.000 1.175 87 A CA 2.063 54.157 52.037 0.096 0.000 0.628 87 A CB -0.508 18.527 19.000 0.058 0.000 0.814 87 A HN 0.521 nan 8.150 nan 0.000 0.444 88 Q N -0.353 119.503 119.800 0.093 0.000 2.167 88 Q HA 0.064 4.403 4.340 -0.001 0.000 0.202 88 Q C 1.931 177.979 176.000 0.079 0.000 0.970 88 Q CA 1.587 57.436 55.803 0.076 0.000 0.855 88 Q CB -0.547 28.243 28.738 0.088 0.000 0.911 88 Q HN 0.584 nan 8.270 nan 0.000 0.438 89 A N -1.124 121.785 122.820 0.149 0.000 2.172 89 A HA 0.271 4.590 4.320 -0.001 0.000 0.216 89 A C 1.474 179.034 177.584 -0.039 0.000 1.154 89 A CA 1.110 53.255 52.037 0.179 0.000 0.701 89 A CB -0.519 18.731 19.000 0.417 0.000 0.789 89 A HN 0.601 nan 8.150 nan 0.000 0.465 90 G N -2.801 105.943 108.800 -0.094 0.000 2.154 90 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.186 90 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.186 90 G C -0.158 174.471 174.900 -0.451 0.000 1.000 90 G CA -0.132 44.783 45.100 -0.309 0.000 0.664 90 G HN 0.324 nan 8.290 nan 0.000 0.513 91 F N 1.173 121.118 119.950 -0.008 0.000 2.443 91 F HA 0.780 5.306 4.527 -0.001 0.000 0.335 91 F C 0.621 176.410 175.800 -0.018 0.000 1.104 91 F CA -0.386 57.604 58.000 -0.017 0.000 1.013 91 F CB 2.017 41.014 39.000 -0.005 0.000 1.136 91 F HN 0.280 nan 8.300 nan 0.000 0.470 92 A N 3.682 126.585 122.820 0.139 0.000 2.312 92 A HA 0.766 5.085 4.320 -0.001 0.000 0.328 92 A C -0.486 177.159 177.584 0.102 0.000 1.158 92 A CA -0.674 51.414 52.037 0.085 0.000 0.821 92 A CB 0.409 19.430 19.000 0.034 0.000 1.170 92 A HN 0.739 nan 8.150 nan 0.000 0.490 93 I N 2.341 122.954 120.570 0.071 0.000 2.395 93 I HA 0.251 4.420 4.170 -0.001 0.000 0.289 93 I C 1.138 177.297 176.117 0.070 0.000 1.023 93 I CA -0.574 60.762 61.300 0.061 0.000 1.350 93 I CB 0.977 38.992 38.000 0.026 0.000 1.409 93 I HN 0.723 nan 8.210 nan 0.000 0.507 94 R N 3.960 124.516 120.500 0.094 0.000 2.103 94 R HA 0.210 4.550 4.340 -0.001 0.000 0.212 94 R C 0.186 176.526 176.300 0.067 0.000 1.107 94 R CA 0.627 56.791 56.100 0.108 0.000 1.025 94 R CB -0.235 30.183 30.300 0.196 0.000 0.929 94 R HN 0.871 nan 8.270 nan 0.000 0.456 95 N N -1.027 117.703 118.700 0.051 0.000 2.961 95 N HA 0.122 4.861 4.740 -0.001 0.000 0.245 95 N C -1.562 173.957 175.510 0.014 0.000 1.404 95 N CA -0.475 52.591 53.050 0.026 0.000 0.880 95 N CB 1.889 40.386 38.487 0.018 0.000 1.461 95 N HN -0.228 nan 8.380 nan 0.000 0.510 96 V N 0.544 120.461 119.914 0.005 0.000 2.709 96 V HA 0.455 4.575 4.120 -0.001 0.000 0.308 96 V C -1.083 175.010 176.094 -0.001 0.000 1.062 96 V CA -0.469 61.831 62.300 -0.001 0.000 0.901 96 V CB 1.658 33.477 31.823 -0.007 0.000 1.003 96 V HN 0.902 nan 8.190 nan 0.000 0.425 97 D N 2.312 122.711 120.400 -0.000 0.000 2.490 97 D HA 0.862 5.502 4.640 -0.001 0.000 0.232 97 D C -0.712 175.589 176.300 0.002 0.000 1.053 97 D CA -0.016 53.984 54.000 -0.000 0.000 0.914 97 D CB 2.552 43.352 40.800 -0.001 0.000 1.431 97 D HN 0.778 nan 8.370 nan 0.000 0.483 98 S N 0.032 115.733 115.700 0.002 0.000 2.587 98 S HA 0.768 5.238 4.470 -0.001 0.000 0.269 98 S C -1.348 173.253 174.600 0.002 0.000 1.154 98 S CA -0.836 57.366 58.200 0.004 0.000 0.824 98 S CB 1.641 64.841 63.200 -0.001 0.000 1.118 98 S HN 0.346 nan 8.310 nan 0.000 0.462 99 T N 1.278 115.835 114.554 0.004 0.000 2.952 99 T HA 0.584 4.934 4.350 -0.001 0.000 0.305 99 T C -0.954 173.743 174.700 -0.005 0.000 1.064 99 T CA -0.485 61.616 62.100 0.001 0.000 1.008 99 T CB 0.931 69.804 68.868 0.009 0.000 1.078 99 T HN 0.651 nan 8.240 nan 0.000 0.459 100 I N 3.044 123.607 120.570 -0.012 0.000 2.354 100 I HA 0.473 4.643 4.170 -0.001 0.000 0.292 100 I C -0.819 175.287 176.117 -0.018 0.000 0.989 100 I CA -0.898 60.390 61.300 -0.021 0.000 1.188 100 I CB 1.369 39.350 38.000 -0.030 0.000 1.342 100 I HN 0.468 nan 8.210 nan 0.000 0.457 101 I N 6.267 126.828 120.570 -0.015 0.000 2.330 101 I HA 0.660 4.830 4.170 -0.001 0.000 0.289 101 I C 0.039 176.143 176.117 -0.020 0.000 1.001 101 I CA 0.042 61.333 61.300 -0.016 0.000 1.193 101 I CB 1.471 39.465 38.000 -0.010 0.000 1.345 101 I HN 0.630 nan 8.210 nan 0.000 0.461 102 A N 5.111 127.914 122.820 -0.028 0.000 2.488 102 A HA 0.398 4.717 4.320 -0.001 0.000 0.295 102 A C 0.384 177.948 177.584 -0.033 0.000 1.045 102 A CA -0.490 51.526 52.037 -0.034 0.000 0.703 102 A CB 1.779 20.742 19.000 -0.061 0.000 1.271 102 A HN 0.601 nan 8.150 nan 0.000 0.400 103 Q N 0.949 120.737 119.800 -0.020 0.000 2.084 103 Q HA 0.088 4.427 4.340 -0.001 0.000 0.202 103 Q C 0.539 176.528 176.000 -0.018 0.000 0.978 103 Q CA 1.919 57.717 55.803 -0.010 0.000 0.844 103 Q CB 0.139 28.884 28.738 0.012 0.000 0.898 103 Q HN 1.344 nan 8.270 nan 0.000 0.426 104 A N 0.531 123.324 122.820 -0.045 0.000 2.612 104 A HA 0.643 4.962 4.320 -0.001 0.000 0.293 104 A C -2.677 174.711 177.584 -0.327 0.000 1.075 104 A CA -1.168 50.806 52.037 -0.105 0.000 0.680 104 A CB 1.383 20.398 19.000 0.025 0.000 1.279 104 A HN 0.084 nan 8.150 nan 0.000 0.411 105 P HA 0.330 nan 4.420 nan 0.000 0.302 105 P C -1.014 176.199 177.300 -0.145 0.000 1.307 105 P CA -0.430 62.461 63.100 -0.348 0.000 0.754 105 P CB 0.407 31.814 31.700 -0.489 0.000 1.298 106 K N 0.742 121.113 120.400 -0.048 0.000 2.412 106 K HA 0.125 4.444 4.320 -0.001 0.000 0.284 106 K C 0.968 177.593 176.600 0.041 0.000 1.046 106 K CA 0.149 56.433 56.287 -0.005 0.000 0.999 106 K CB 0.036 32.543 32.500 0.012 0.000 0.941 106 K HN 0.413 nan 8.250 nan 0.000 0.474 107 L N 1.858 123.098 121.223 0.029 0.000 2.513 107 L HA 0.009 4.349 4.340 -0.001 0.000 0.222 107 L C 2.197 179.108 176.870 0.068 0.000 1.096 107 L CA 0.322 55.212 54.840 0.083 0.000 0.857 107 L CB -0.203 41.864 42.059 0.013 0.000 1.026 107 L HN 0.698 nan 8.230 nan 0.000 0.469 108 A N 1.527 124.349 122.820 0.004 0.000 1.927 108 A HA -0.161 4.158 4.320 -0.001 0.000 0.220 108 A C -0.117 177.413 177.584 -0.090 0.000 1.185 108 A CA 1.879 53.896 52.037 -0.033 0.000 0.639 108 A CB -1.818 17.161 19.000 -0.035 0.000 0.820 108 A HN 0.295 nan 8.150 nan 0.000 0.451 109 P HA -0.076 nan 4.420 nan 0.000 0.230 109 P C 0.614 177.626 177.300 -0.480 0.000 1.158 109 P CA 1.073 63.956 63.100 -0.362 0.000 0.769 109 P CB -0.089 31.314 31.700 -0.496 0.000 0.807 110 H N -2.298 116.755 119.070 -0.029 0.000 2.874 110 H HA 0.216 4.772 4.556 -0.000 0.000 0.264 110 H C 1.780 177.090 175.328 -0.031 0.000 1.007 110 H CA -0.169 55.860 56.048 -0.030 0.000 1.207 110 H CB 0.318 30.057 29.762 -0.039 0.000 1.487 110 H HN 0.053 nan 8.280 nan 0.000 0.505 111 I N 1.539 122.138 120.570 0.048 0.000 2.226 111 I HA -0.217 3.953 4.170 -0.001 0.000 0.245 111 I C 1.620 177.742 176.117 0.009 0.000 1.100 111 I CA 1.282 62.596 61.300 0.022 0.000 1.374 111 I CB -0.550 37.452 38.000 0.003 0.000 1.057 111 I HN 0.091 nan 8.210 nan 0.000 0.413 112 D N 1.041 121.439 120.400 -0.003 0.000 2.117 112 D HA -0.108 4.531 4.640 -0.001 0.000 0.197 112 D C 2.279 178.580 176.300 0.001 0.000 0.987 112 D CA 1.514 55.510 54.000 -0.006 0.000 0.829 112 D CB -0.093 40.698 40.800 -0.015 0.000 0.961 112 D HN 0.301 nan 8.370 nan 0.000 0.460 113 A N 0.473 123.299 122.820 0.011 0.000 1.902 113 A HA -0.169 4.150 4.320 -0.001 0.000 0.217 113 A C 2.243 179.834 177.584 0.012 0.000 1.181 113 A CA 1.342 53.389 52.037 0.017 0.000 0.623 113 A CB -0.538 18.486 19.000 0.040 0.000 0.818 113 A HN 0.155 nan 8.150 nan 0.000 0.443 114 M N -1.343 118.266 119.600 0.016 0.000 2.086 114 M HA -0.154 4.326 4.480 -0.001 0.000 0.261 114 M C 2.448 178.744 176.300 -0.005 0.000 1.067 114 M CA 1.688 56.988 55.300 0.001 0.000 1.116 114 M CB -0.379 32.221 32.600 -0.000 0.000 1.348 114 M HN 0.392 nan 8.290 nan 0.000 0.407 115 R N 0.793 121.291 120.500 -0.003 0.000 2.081 115 R HA -0.122 4.217 4.340 -0.001 0.000 0.235 115 R C 2.068 178.365 176.300 -0.006 0.000 1.131 115 R CA 1.852 57.949 56.100 -0.005 0.000 0.960 115 R CB -0.429 29.868 30.300 -0.005 0.000 0.856 115 R HN 0.394 nan 8.270 nan 0.000 0.436 116 A N 1.382 124.200 122.820 -0.004 0.000 1.933 116 A HA -0.181 4.138 4.320 -0.001 0.000 0.218 116 A C 1.841 179.421 177.584 -0.006 0.000 1.175 116 A CA 1.579 53.614 52.037 -0.004 0.000 0.628 116 A CB -0.499 18.499 19.000 -0.002 0.000 0.814 116 A HN 0.382 nan 8.150 nan 0.000 0.444 117 N N 0.184 118.879 118.700 -0.008 0.000 2.084 117 N HA -0.095 4.645 4.740 -0.001 0.000 0.190 117 N C 1.624 177.125 175.510 -0.015 0.000 1.030 117 N CA 1.649 54.692 53.050 -0.012 0.000 0.849 117 N CB -0.480 37.998 38.487 -0.016 0.000 1.012 117 N HN 0.559 nan 8.380 nan 0.000 0.423 118 I N 1.071 121.631 120.570 -0.016 0.000 2.226 118 I HA -0.225 3.944 4.170 -0.001 0.000 0.245 118 I C 2.303 178.411 176.117 -0.015 0.000 1.100 118 I CA 1.058 62.347 61.300 -0.018 0.000 1.374 118 I CB -0.313 37.676 38.000 -0.018 0.000 1.057 118 I HN 0.056 nan 8.210 nan 0.000 0.413 119 A N 0.771 123.585 122.820 -0.010 0.000 1.883 119 A HA -0.204 4.115 4.320 -0.001 0.000 0.217 119 A C 2.553 180.133 177.584 -0.006 0.000 1.186 119 A CA 2.032 54.065 52.037 -0.007 0.000 0.624 119 A CB -0.966 18.031 19.000 -0.004 0.000 0.822 119 A HN 0.432 nan 8.150 nan 0.000 0.444 120 A N -0.042 122.774 122.820 -0.007 0.000 1.877 120 A HA -0.193 4.126 4.320 -0.001 0.000 0.216 120 A C 1.748 179.327 177.584 -0.008 0.000 1.186 120 A CA 1.926 53.960 52.037 -0.006 0.000 0.620 120 A CB -0.601 18.395 19.000 -0.006 0.000 0.822 120 A HN 0.461 nan 8.150 nan 0.000 0.443 121 D N -0.222 120.170 120.400 -0.013 0.000 2.219 121 D HA -0.033 4.607 4.640 -0.001 0.000 0.205 121 D C 1.544 177.833 176.300 -0.018 0.000 0.970 121 D CA 0.804 54.793 54.000 -0.017 0.000 0.851 121 D CB -0.141 40.643 40.800 -0.026 0.000 0.943 121 D HN 0.461 nan 8.370 nan 0.000 0.488 122 L N 0.049 121.262 121.223 -0.017 0.000 2.607 122 L HA 0.069 4.408 4.340 -0.001 0.000 0.228 122 L C 0.135 177.002 176.870 -0.005 0.000 1.123 122 L CA -0.120 54.710 54.840 -0.016 0.000 0.890 122 L CB -0.009 42.039 42.059 -0.019 0.000 1.103 122 L HN -0.104 nan 8.230 nan 0.000 0.468 123 D N 1.243 121.642 120.400 -0.002 0.000 2.699 123 D HA -0.207 4.432 4.640 -0.001 0.000 0.239 123 D C -0.585 175.719 176.300 0.005 0.000 1.136 123 D CA 0.741 54.742 54.000 0.003 0.000 0.668 123 D CB -0.968 39.836 40.800 0.006 0.000 1.060 123 D HN 0.190 nan 8.370 nan 0.000 0.429 124 L N -0.060 121.165 121.223 0.004 0.000 2.333 124 L HA 0.669 5.008 4.340 -0.001 0.000 0.269 124 L C -1.639 175.234 176.870 0.005 0.000 1.010 124 L CA -1.992 52.852 54.840 0.007 0.000 0.818 124 L CB 1.785 43.848 42.059 0.006 0.000 1.306 124 L HN -0.074 nan 8.230 nan 0.000 0.430 125 P HA 0.117 nan 4.420 nan 0.000 0.272 125 P C 0.775 178.077 177.300 0.004 0.000 1.230 125 P CA -0.369 62.734 63.100 0.005 0.000 0.788 125 P CB 0.961 32.665 31.700 0.007 0.000 0.949 126 L N 0.741 121.965 121.223 0.002 0.000 2.081 126 L HA -0.200 4.140 4.340 -0.001 0.000 0.212 126 L C 1.966 178.837 176.870 0.001 0.000 1.080 126 L CA 1.998 56.837 54.840 0.000 0.000 0.754 126 L CB -1.047 41.011 42.059 -0.001 0.000 0.893 126 L HN 0.479 nan 8.230 nan 0.000 0.433 127 D N 0.031 120.432 120.400 0.002 0.000 2.378 127 D HA -0.161 4.479 4.640 -0.001 0.000 0.227 127 D C 1.650 177.952 176.300 0.004 0.000 1.012 127 D CA 0.631 54.633 54.000 0.002 0.000 0.905 127 D CB -0.092 40.710 40.800 0.003 0.000 0.895 127 D HN 0.338 nan 8.370 nan 0.000 0.532 128 R N -0.305 120.198 120.500 0.006 0.000 2.432 128 R HA 0.290 4.629 4.340 -0.001 0.000 0.260 128 R C -0.429 175.874 176.300 0.005 0.000 0.935 128 R CA -0.135 55.970 56.100 0.009 0.000 1.080 128 R CB 1.483 31.792 30.300 0.016 0.000 1.155 128 R HN 0.005 nan 8.270 nan 0.000 0.531 129 V N 0.791 120.706 119.914 0.002 0.000 2.656 129 V HA 0.331 4.451 4.120 -0.001 0.000 0.307 129 V C -0.965 175.128 176.094 -0.003 0.000 1.051 129 V CA -1.075 61.224 62.300 -0.002 0.000 0.893 129 V CB 2.100 33.921 31.823 -0.004 0.000 0.999 129 V HN 0.093 nan 8.190 nan 0.000 0.426 130 N N 2.200 120.897 118.700 -0.004 0.000 2.260 130 N HA 0.736 5.476 4.740 -0.001 0.000 0.293 130 N C -1.652 173.855 175.510 -0.005 0.000 1.058 130 N CA -0.316 52.732 53.050 -0.004 0.000 0.824 130 N CB 2.299 40.783 38.487 -0.004 0.000 1.551 130 N HN 0.399 nan 8.380 nan 0.000 0.475 131 V N 2.958 122.868 119.914 -0.006 0.000 2.483 131 V HA 0.499 4.618 4.120 -0.001 0.000 0.297 131 V C -0.469 175.621 176.094 -0.007 0.000 1.027 131 V CA -0.721 61.575 62.300 -0.007 0.000 0.855 131 V CB 1.542 33.361 31.823 -0.008 0.000 0.995 131 V HN 0.591 nan 8.190 nan 0.000 0.424 132 K N 2.909 123.305 120.400 -0.006 0.000 2.208 132 K HA 0.937 5.257 4.320 -0.001 0.000 0.247 132 K C -0.562 176.033 176.600 -0.008 0.000 0.953 132 K CA -0.654 55.629 56.287 -0.007 0.000 0.837 132 K CB 2.628 35.125 32.500 -0.005 0.000 1.131 132 K HN 0.775 nan 8.250 nan 0.000 0.431 133 A N 1.926 124.740 122.820 -0.010 0.000 2.498 133 A HA 0.718 5.038 4.320 -0.001 0.000 0.298 133 A C -1.387 176.190 177.584 -0.013 0.000 1.075 133 A CA -0.787 51.242 52.037 -0.013 0.000 0.714 133 A CB 1.346 20.337 19.000 -0.014 0.000 1.299 133 A HN 0.814 nan 8.150 nan 0.000 0.407 134 K N -0.541 119.850 120.400 -0.015 0.000 2.607 134 K HA 0.666 4.985 4.320 -0.001 0.000 0.287 134 K C -0.536 176.053 176.600 -0.019 0.000 0.996 134 K CA -0.427 55.851 56.287 -0.015 0.000 0.876 134 K CB 1.052 33.545 32.500 -0.012 0.000 1.496 134 K HN 0.811 nan 8.250 nan 0.000 0.415 135 T N -1.756 112.787 114.554 -0.019 0.000 2.824 135 T HA 0.205 4.554 4.350 -0.001 0.000 0.277 135 T C 0.343 175.027 174.700 -0.026 0.000 0.975 135 T CA -0.426 61.661 62.100 -0.022 0.000 0.966 135 T CB 0.803 69.660 68.868 -0.018 0.000 1.054 135 T HN 0.640 nan 8.240 nan 0.000 0.533 136 N N 0.386 119.065 118.700 -0.035 0.000 2.295 136 N HA 0.094 4.833 4.740 -0.001 0.000 0.221 136 N C -0.252 175.234 175.510 -0.040 0.000 1.129 136 N CA -0.082 52.939 53.050 -0.047 0.000 0.836 136 N CB -0.528 37.910 38.487 -0.081 0.000 1.040 136 N HN 0.619 nan 8.380 nan 0.000 0.494 137 E N 0.743 120.927 120.200 -0.027 0.000 2.440 137 E HA -0.294 4.056 4.350 -0.001 0.000 0.246 137 E C -0.382 176.205 176.600 -0.021 0.000 1.165 137 E CA 0.617 57.005 56.400 -0.020 0.000 0.726 137 E CB -1.298 28.391 29.700 -0.019 0.000 1.271 137 E HN 0.587 nan 8.360 nan 0.000 0.397 138 K N -2.220 118.167 120.400 -0.022 0.000 3.407 138 K HA -0.221 4.098 4.320 -0.001 0.000 0.312 138 K C 0.315 176.899 176.600 -0.026 0.000 1.302 138 K CA 1.116 57.393 56.287 -0.017 0.000 0.931 138 K CB -1.424 31.071 32.500 -0.007 0.000 1.257 138 K HN 0.246 nan 8.250 nan 0.000 0.454 139 L N 1.030 122.226 121.223 -0.044 0.000 2.289 139 L HA 0.464 4.804 4.340 -0.001 0.000 0.285 139 L C 1.256 178.066 176.870 -0.100 0.000 1.049 139 L CA 0.688 55.495 54.840 -0.056 0.000 0.804 139 L CB 1.449 43.475 42.059 -0.054 0.000 1.195 139 L HN 0.399 nan 8.230 nan 0.000 0.428 140 G N 2.052 110.805 108.800 -0.077 0.000 2.750 140 G HA2 -0.368 3.592 3.960 -0.001 0.000 0.228 140 G HA3 -0.368 3.592 3.960 -0.001 0.000 0.228 140 G C 0.186 175.033 174.900 -0.089 0.000 1.367 140 G CA 0.451 45.486 45.100 -0.109 0.000 0.871 140 G HN 0.858 nan 8.290 nan 0.000 0.560 141 Y N -1.312 119.004 120.300 0.027 0.000 2.256 141 Y HA 0.098 4.647 4.550 -0.001 0.000 0.288 141 Y C 2.689 178.608 175.900 0.032 0.000 1.155 141 Y CA 1.790 59.908 58.100 0.030 0.000 1.203 141 Y CB -0.564 37.916 38.460 0.033 0.000 0.980 141 Y HN 0.373 nan 8.280 nan 0.000 0.530 142 L N 0.638 121.685 121.223 -0.293 0.000 2.109 142 L HA -0.020 4.320 4.340 -0.001 0.000 0.207 142 L C 2.799 179.637 176.870 -0.053 0.000 1.086 142 L CA 1.105 55.868 54.840 -0.128 0.000 0.760 142 L CB -0.967 40.954 42.059 -0.230 0.000 0.910 142 L HN 0.496 nan 8.230 nan 0.000 0.437 143 G N -0.282 108.473 108.800 -0.076 0.000 2.443 143 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.219 143 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.219 143 G C 1.669 176.573 174.900 0.008 0.000 1.131 143 G CA 0.159 45.241 45.100 -0.030 0.000 0.775 143 G HN 0.286 nan 8.290 nan 0.000 0.547 144 R N -0.039 120.479 120.500 0.030 0.000 2.310 144 R HA 0.210 4.550 4.340 -0.001 0.000 0.202 144 R C 1.575 177.917 176.300 0.071 0.000 0.933 144 R CA 0.386 56.518 56.100 0.054 0.000 1.054 144 R CB 0.133 30.474 30.300 0.069 0.000 0.985 144 R HN 0.323 nan 8.270 nan 0.000 0.489 145 G N 1.703 110.547 108.800 0.074 0.000 2.221 145 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.265 145 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.265 145 G C 0.393 175.361 174.900 0.114 0.000 1.041 145 G CA 0.470 45.625 45.100 0.091 0.000 0.807 145 G HN 0.456 nan 8.290 nan 0.000 0.502 146 E N -0.762 119.522 120.200 0.141 0.000 2.385 146 E HA 0.362 4.711 4.350 -0.001 0.000 0.194 146 E C 1.501 178.190 176.600 0.148 0.000 1.013 146 E CA 0.630 57.115 56.400 0.142 0.000 0.866 146 E CB 0.359 30.155 29.700 0.161 0.000 0.832 146 E HN 0.766 nan 8.360 nan 0.000 0.500 147 G N 0.099 109.014 108.800 0.191 0.000 2.608 147 G HA2 0.553 4.513 3.960 -0.001 0.000 0.291 147 G HA3 0.553 4.513 3.960 -0.001 0.000 0.291 147 G C -1.553 173.435 174.900 0.146 0.000 1.425 147 G CA -0.806 44.396 45.100 0.170 0.000 0.787 147 G HN -0.036 nan 8.290 nan 0.000 0.484 148 I N 0.445 121.080 120.570 0.108 0.000 2.545 148 I HA 0.440 4.609 4.170 -0.001 0.000 0.292 148 I C -0.374 175.770 176.117 0.044 0.000 1.040 148 I CA -0.647 60.686 61.300 0.056 0.000 1.068 148 I CB 2.366 40.372 38.000 0.011 0.000 1.251 148 I HN 0.616 nan 8.210 nan 0.000 0.424 149 E N 4.705 124.915 120.200 0.017 0.000 2.221 149 E HA 0.814 5.163 4.350 -0.001 0.000 0.268 149 E C -1.555 175.008 176.600 -0.062 0.000 0.933 149 E CA -0.665 55.710 56.400 -0.041 0.000 0.809 149 E CB 2.395 32.109 29.700 0.025 0.000 1.190 149 E HN 0.725 nan 8.360 nan 0.000 0.406 150 A N 3.036 125.781 122.820 -0.124 0.000 2.454 150 A HA 0.533 4.852 4.320 -0.001 0.000 0.302 150 A C -1.306 176.246 177.584 -0.054 0.000 1.079 150 A CA -0.675 51.321 52.037 -0.069 0.000 0.731 150 A CB 1.782 20.748 19.000 -0.056 0.000 1.299 150 A HN 0.654 nan 8.150 nan 0.000 0.413 151 Q N -0.325 119.481 119.800 0.011 0.000 2.394 151 Q HA 0.764 5.103 4.340 -0.001 0.000 0.273 151 Q C -0.741 175.282 176.000 0.039 0.000 1.089 151 Q CA -0.808 55.031 55.803 0.059 0.000 0.812 151 Q CB 2.642 31.432 28.738 0.087 0.000 1.353 151 Q HN 1.173 nan 8.270 nan 0.000 0.438 152 A N 0.712 123.562 122.820 0.049 0.000 2.572 152 A HA 0.924 5.243 4.320 -0.001 0.000 0.295 152 A C -1.753 175.849 177.584 0.031 0.000 1.072 152 A CA -0.453 51.603 52.037 0.031 0.000 0.691 152 A CB 1.819 20.833 19.000 0.023 0.000 1.291 152 A HN 0.699 nan 8.150 nan 0.000 0.404 153 A N 0.193 123.023 122.820 0.017 0.000 2.449 153 A HA 0.951 5.270 4.320 -0.001 0.000 0.302 153 A C -0.372 177.214 177.584 0.004 0.000 1.048 153 A CA 0.051 52.095 52.037 0.013 0.000 0.708 153 A CB 1.451 20.457 19.000 0.011 0.000 1.274 153 A HN 2.531 nan 8.150 nan 0.000 0.410 154 A N 1.164 123.985 122.820 0.001 0.000 2.449 154 A HA 0.735 5.054 4.320 -0.001 0.000 0.302 154 A C -1.460 176.130 177.584 0.010 0.000 1.048 154 A CA -0.429 51.607 52.037 -0.002 0.000 0.708 154 A CB 1.313 20.301 19.000 -0.020 0.000 1.274 154 A HN 1.658 nan 8.150 nan 0.000 0.410 155 L N 3.215 124.457 121.223 0.030 0.000 2.313 155 L HA 0.792 5.131 4.340 -0.001 0.000 0.283 155 L C -0.205 176.733 176.870 0.114 0.000 1.013 155 L CA -0.313 54.572 54.840 0.074 0.000 0.816 155 L CB 1.730 43.831 42.059 0.070 0.000 1.236 155 L HN 0.986 nan 8.230 nan 0.000 0.419 156 V N 3.045 123.045 119.914 0.143 0.000 3.155 156 V HA 0.872 4.991 4.120 -0.001 0.000 0.313 156 V C -1.308 174.925 176.094 0.231 0.000 1.162 156 V CA -0.808 61.588 62.300 0.159 0.000 1.048 156 V CB 1.930 33.795 31.823 0.071 0.000 1.092 156 V HN 0.648 nan 8.190 nan 0.000 0.447 157 V N 1.172 121.184 119.914 0.164 0.000 2.733 157 V HA 0.662 4.782 4.120 -0.001 0.000 0.306 157 V C -0.273 175.836 176.094 0.024 0.000 1.084 157 V CA -0.472 61.794 62.300 -0.056 0.000 0.905 157 V CB 1.771 33.311 31.823 -0.473 0.000 1.010 157 V HN 1.244 nan 8.190 nan 0.000 0.424 158 R N 0.000 120.480 120.500 -0.034 0.000 2.786 158 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 158 R CA 0.000 55.932 56.100 -0.281 0.000 0.921 158 R CB 0.000 29.991 30.300 -0.516 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535