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 1u10_1_F DATA FIRST_RESID 20 DATA SEQUENCE ATPWQKITQP VPGSAQSIGS FSNGCIVGAD TLPIQSEHYQ VXRTDQRRYF DATA SEQUENCE GHPDLVXFIQ RLSSQVSNLG XGTVLIGDXG XPAGGRFNGG HASHQTGLDV DATA SEQUENCE DIFLQLPKTR WTSAQLLRPQ ALDLVSRDGK HVVSTLWKPE IFSLIKLAAQ DATA SEQUENCE DKDVTRIFVN PAIKQQLcLD AGTDRDWLRK VRPWFQHRAH XHVRLRcPAD DATA SEQUENCE SLEcEDQPLP PSGDGcGAEL QSWFEXXXXX XXXXXXXXXX PLPPSCQALL DATA SEQUENCE DEHVI 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 20 A HA 0.000 nan 4.320 nan 0.000 0.244 20 A C 0.000 177.614 177.584 0.051 0.000 1.274 20 A CA 0.000 52.064 52.037 0.046 0.000 0.836 20 A CB 0.000 19.026 19.000 0.043 0.000 0.831 21 T N -1.290 113.318 114.554 0.089 0.000 2.813 21 T HA 0.436 4.786 4.350 -0.000 0.000 0.297 21 T C -1.395 173.326 174.700 0.035 0.000 1.036 21 T CA -0.327 61.837 62.100 0.107 0.000 1.044 21 T CB 0.793 69.817 68.868 0.261 0.000 0.993 21 T HN -0.042 nan 8.240 nan 0.000 0.535 22 P HA 0.061 nan 4.420 nan 0.000 0.219 22 P C 0.801 177.941 177.300 -0.268 0.000 1.150 22 P CA 0.870 63.815 63.100 -0.260 0.000 0.814 22 P CB -0.085 31.343 31.700 -0.455 0.000 0.787 23 W N 0.106 121.406 121.300 0.001 0.000 2.374 23 W HA -0.076 4.584 4.660 -0.000 0.000 0.288 23 W C 2.054 178.576 176.519 0.006 0.000 1.218 23 W CA 0.710 58.054 57.345 -0.001 0.000 1.245 23 W CB -1.140 28.328 29.460 0.013 0.000 1.126 23 W HN 0.039 nan 8.180 nan 0.000 0.545 24 Q N 0.089 120.022 119.800 0.222 0.000 2.403 24 Q HA 0.023 4.363 4.340 -0.000 0.000 0.203 24 Q C 1.619 177.656 176.000 0.061 0.000 0.932 24 Q CA 0.658 56.547 55.803 0.142 0.000 0.945 24 Q CB 0.068 28.888 28.738 0.137 0.000 1.045 24 Q HN 0.329 nan 8.270 nan 0.000 0.511 25 K N -0.002 120.410 120.400 0.021 0.000 2.350 25 K HA 0.200 4.520 4.320 -0.000 0.000 0.196 25 K C 0.620 177.196 176.600 -0.041 0.000 1.084 25 K CA -0.186 56.093 56.287 -0.013 0.000 0.967 25 K CB 0.742 33.225 32.500 -0.028 0.000 0.950 25 K HN 0.132 nan 8.250 nan 0.000 0.512 26 I N 2.800 123.331 120.570 -0.064 0.000 2.775 26 I HA -0.151 4.019 4.170 -0.000 0.000 0.290 26 I C 1.082 177.130 176.117 -0.115 0.000 1.203 26 I CA 0.875 62.117 61.300 -0.096 0.000 1.433 26 I CB 1.020 38.950 38.000 -0.118 0.000 1.354 26 I HN 0.291 nan 8.210 nan 0.000 0.579 27 T N 3.452 117.935 114.554 -0.119 0.000 2.971 27 T HA 0.228 4.578 4.350 -0.000 0.000 0.252 27 T C 0.630 175.199 174.700 -0.219 0.000 1.022 27 T CA -0.218 61.800 62.100 -0.137 0.000 0.980 27 T CB 0.335 69.177 68.868 -0.043 0.000 1.044 27 T HN 0.561 nan 8.240 nan 0.000 0.501 28 Q N 1.861 121.548 119.800 -0.188 0.000 2.342 28 Q HA 0.476 4.815 4.340 -0.000 0.000 0.267 28 Q C -2.920 172.955 176.000 -0.209 0.000 1.038 28 Q CA -2.283 53.416 55.803 -0.175 0.000 0.832 28 Q CB 2.153 30.849 28.738 -0.070 0.000 1.323 28 Q HN 0.179 nan 8.270 nan 0.000 0.448 29 P HA 0.017 nan 4.420 nan 0.000 0.269 29 P C -0.569 176.693 177.300 -0.064 0.000 1.209 29 P CA -0.214 62.803 63.100 -0.139 0.000 0.776 29 P CB 0.528 32.196 31.700 -0.053 0.000 0.876 30 V N 5.776 125.667 119.914 -0.039 0.000 2.421 30 V HA 0.086 4.206 4.120 -0.000 0.000 0.271 30 V C -1.575 174.514 176.094 -0.007 0.000 1.031 30 V CA -1.148 61.140 62.300 -0.020 0.000 1.032 30 V CB -0.257 31.567 31.823 0.002 0.000 1.009 30 V HN 0.610 nan 8.190 nan 0.000 0.477 31 P HA 0.351 nan 4.420 nan 0.000 0.266 31 P C 0.216 177.516 177.300 0.002 0.000 1.195 31 P CA 0.673 63.773 63.100 -0.001 0.000 0.768 31 P CB 0.997 32.696 31.700 -0.001 0.000 0.838 32 G N 1.076 109.878 108.800 0.002 0.000 2.356 32 G HA2 0.141 4.101 3.960 -0.000 0.000 0.300 32 G HA3 0.141 4.101 3.960 -0.000 0.000 0.300 32 G C -1.221 173.679 174.900 -0.001 0.000 1.331 32 G CA -0.767 44.334 45.100 0.003 0.000 0.905 32 G HN 0.393 nan 8.290 nan 0.000 0.587 33 S N 0.163 115.864 115.700 0.001 0.000 2.533 33 S HA 0.526 4.996 4.470 -0.000 0.000 0.282 33 S C 0.980 175.575 174.600 -0.008 0.000 1.304 33 S CA 0.335 58.535 58.200 -0.001 0.000 1.063 33 S CB 1.153 64.358 63.200 0.008 0.000 0.881 33 S HN 1.816 nan 8.310 nan 0.000 0.493 34 A N 4.182 126.978 122.820 -0.040 0.000 2.561 34 A HA 0.226 4.546 4.320 -0.000 0.000 0.251 34 A C 0.252 177.844 177.584 0.013 0.000 1.062 34 A CA 0.208 52.193 52.037 -0.087 0.000 0.761 34 A CB 0.012 18.832 19.000 -0.300 0.000 0.986 34 A HN 0.655 nan 8.150 nan 0.000 0.510 35 Q N 1.732 121.562 119.800 0.050 0.000 2.263 35 Q HA 0.310 4.650 4.340 -0.000 0.000 0.262 35 Q C -1.210 174.841 176.000 0.085 0.000 0.984 35 Q CA -0.232 55.623 55.803 0.086 0.000 0.813 35 Q CB 2.065 30.827 28.738 0.040 0.000 1.299 35 Q HN 0.645 nan 8.270 nan 0.000 0.428 36 S N 3.299 119.052 115.700 0.088 0.000 2.430 36 S HA 0.546 5.016 4.470 -0.000 0.000 0.289 36 S C 0.297 174.851 174.600 -0.076 0.000 1.143 36 S CA -0.390 57.808 58.200 -0.003 0.000 1.067 36 S CB 0.222 63.383 63.200 -0.065 0.000 0.964 36 S HN 0.366 nan 8.310 nan 0.000 0.485 37 I N 3.435 123.950 120.570 -0.092 0.000 2.339 37 I HA 0.636 4.806 4.170 -0.000 0.000 0.290 37 I C 0.863 176.884 176.117 -0.160 0.000 0.994 37 I CA -0.188 61.051 61.300 -0.103 0.000 1.191 37 I CB 0.938 38.901 38.000 -0.061 0.000 1.343 37 I HN 0.847 nan 8.210 nan 0.000 0.458 38 G N 4.998 113.700 108.800 -0.164 0.000 2.451 38 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.208 38 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.208 38 G C -0.490 174.252 174.900 -0.263 0.000 1.248 38 G CA -0.208 44.782 45.100 -0.183 0.000 0.989 38 G HN 0.856 nan 8.290 nan 0.000 0.559 39 S N -1.023 114.522 115.700 -0.258 0.000 2.689 39 S HA 0.741 5.210 4.470 -0.000 0.000 0.306 39 S C 0.880 175.268 174.600 -0.353 0.000 1.104 39 S CA 0.128 58.139 58.200 -0.316 0.000 0.973 39 S CB 1.608 64.745 63.200 -0.105 0.000 1.121 39 S HN 0.921 nan 8.310 nan 0.000 0.523 40 F N 0.798 120.693 119.950 -0.091 0.000 2.236 40 F HA -0.027 4.500 4.527 -0.000 0.000 0.302 40 F C 2.292 178.019 175.800 -0.121 0.000 1.073 40 F CA 1.078 59.017 58.000 -0.102 0.000 1.336 40 F CB -0.346 38.603 39.000 -0.084 0.000 1.040 40 F HN 0.498 nan 8.300 nan 0.000 0.507 41 S N -1.266 114.446 115.700 0.021 0.000 2.578 41 S HA 0.134 4.603 4.470 -0.000 0.000 0.231 41 S C -0.093 174.456 174.600 -0.086 0.000 0.994 41 S CA -0.157 58.020 58.200 -0.038 0.000 0.956 41 S CB -0.219 62.965 63.200 -0.027 0.000 0.870 41 S HN 0.314 nan 8.310 nan 0.000 0.494 42 N N 0.560 119.186 118.700 -0.124 0.000 3.112 42 N HA 0.460 5.200 4.740 -0.000 0.000 0.231 42 N C -0.418 174.973 175.510 -0.197 0.000 1.385 42 N CA 0.298 53.256 53.050 -0.153 0.000 0.790 42 N CB 0.536 38.961 38.487 -0.103 0.000 1.563 42 N HN 0.233 nan 8.380 nan 0.000 0.613 43 G N 0.270 108.906 108.800 -0.273 0.000 2.356 43 G HA2 0.495 4.455 3.960 -0.000 0.000 0.281 43 G HA3 0.495 4.455 3.960 -0.000 0.000 0.281 43 G C -1.008 173.648 174.900 -0.406 0.000 1.246 43 G CA 0.040 44.965 45.100 -0.291 0.000 0.889 43 G HN 1.263 nan 8.290 nan 0.000 0.486 44 C N -1.664 117.447 119.300 -0.316 0.000 3.251 44 C HA 0.915 5.375 4.460 -0.000 0.000 0.376 44 C C -1.176 173.742 174.990 -0.119 0.000 1.791 44 C CA -0.766 58.068 59.018 -0.308 0.000 1.163 44 C CB 1.018 28.511 27.740 -0.412 0.000 2.128 44 C HN 1.673 nan 8.230 nan 0.000 0.429 45 I N 0.862 121.422 120.570 -0.017 0.000 2.680 45 I HA 0.658 4.828 4.170 -0.000 0.000 0.291 45 I C -1.356 174.798 176.117 0.062 0.000 1.244 45 I CA -0.451 60.865 61.300 0.026 0.000 1.042 45 I CB 1.919 39.943 38.000 0.041 0.000 1.277 45 I HN 0.741 nan 8.210 nan 0.000 0.423 46 V N 6.375 126.319 119.914 0.050 0.000 2.617 46 V HA 0.593 4.713 4.120 -0.000 0.000 0.298 46 V C 1.037 177.142 176.094 0.019 0.000 1.048 46 V CA 0.639 62.964 62.300 0.042 0.000 0.964 46 V CB 1.337 33.182 31.823 0.037 0.000 1.004 46 V HN 1.083 nan 8.190 nan 0.000 0.466 47 G N 3.522 112.328 108.800 0.010 0.000 2.273 47 G HA2 -0.086 3.873 3.960 -0.000 0.000 0.280 47 G HA3 -0.086 3.873 3.960 -0.000 0.000 0.280 47 G C 0.371 175.261 174.900 -0.016 0.000 1.047 47 G CA 0.196 45.292 45.100 -0.006 0.000 0.869 47 G HN 1.466 nan 8.290 nan 0.000 0.502 48 A N -0.645 122.185 122.820 0.015 0.000 2.406 48 A HA 0.548 4.868 4.320 -0.000 0.000 0.243 48 A C 0.543 178.174 177.584 0.078 0.000 1.082 48 A CA 0.699 52.765 52.037 0.048 0.000 0.786 48 A CB 0.513 19.573 19.000 0.101 0.000 1.029 48 A HN 0.563 nan 8.150 nan 0.000 0.495 49 D N -0.788 119.669 120.400 0.095 0.000 2.326 49 D HA 0.598 5.238 4.640 -0.000 0.000 0.251 49 D C -0.651 175.767 176.300 0.196 0.000 1.023 49 D CA 0.045 54.111 54.000 0.111 0.000 0.966 49 D CB 1.329 42.159 40.800 0.051 0.000 1.156 49 D HN 0.355 nan 8.370 nan 0.000 0.494 50 T N 1.937 116.589 114.554 0.164 0.000 2.786 50 T HA 0.320 4.670 4.350 -0.000 0.000 0.283 50 T C -0.216 174.524 174.700 0.066 0.000 0.992 50 T CA -0.598 61.558 62.100 0.093 0.000 0.954 50 T CB 0.818 69.775 68.868 0.148 0.000 0.934 50 T HN 0.264 nan 8.240 nan 0.000 0.440 51 L N 6.161 127.411 121.223 0.045 0.000 2.513 51 L HA 0.295 4.635 4.340 -0.000 0.000 0.272 51 L C -2.273 174.645 176.870 0.081 0.000 1.187 51 L CA -1.281 53.597 54.840 0.064 0.000 0.895 51 L CB 0.015 42.088 42.059 0.023 0.000 1.147 51 L HN 0.361 nan 8.230 nan 0.000 0.483 52 P HA 0.062 nan 4.420 nan 0.000 0.271 52 P C 0.610 177.944 177.300 0.058 0.000 1.216 52 P CA -0.239 62.904 63.100 0.073 0.000 0.771 52 P CB 0.573 32.316 31.700 0.072 0.000 0.864 53 I N 0.411 120.946 120.570 -0.058 0.000 2.286 53 I HA -0.083 4.087 4.170 -0.000 0.000 0.245 53 I C 0.944 176.981 176.117 -0.134 0.000 1.104 53 I CA 1.531 62.758 61.300 -0.122 0.000 1.397 53 I CB -0.895 36.992 38.000 -0.188 0.000 1.072 53 I HN 0.382 nan 8.210 nan 0.000 0.417 54 Q N 1.676 121.389 119.800 -0.145 0.000 2.279 54 Q HA 0.405 4.745 4.340 -0.000 0.000 0.256 54 Q C -0.147 175.667 176.000 -0.310 0.000 0.937 54 Q CA 0.054 55.739 55.803 -0.196 0.000 0.933 54 Q CB 2.059 30.714 28.738 -0.138 0.000 1.189 54 Q HN 0.195 nan 8.270 nan 0.000 0.417 55 S N 1.319 116.746 115.700 -0.456 0.000 2.547 55 S HA 0.270 4.740 4.470 -0.000 0.000 0.270 55 S C -0.012 174.273 174.600 -0.525 0.000 1.150 55 S CA -0.477 57.340 58.200 -0.639 0.000 0.850 55 S CB 1.250 63.608 63.200 -1.405 0.000 1.118 55 S HN 0.456 nan 8.310 nan 0.000 0.461 56 E N 1.203 121.071 120.200 -0.553 0.000 2.385 56 E HA 0.083 4.433 4.350 -0.000 0.000 0.194 56 E C 0.573 176.996 176.600 -0.294 0.000 1.013 56 E CA 0.831 56.971 56.400 -0.434 0.000 0.866 56 E CB -0.044 29.380 29.700 -0.460 0.000 0.832 56 E HN 0.787 nan 8.360 nan 0.000 0.500 57 H N -2.022 116.929 119.070 -0.197 0.000 2.874 57 H HA 0.105 4.661 4.556 -0.000 0.000 0.264 57 H C -0.150 175.175 175.328 -0.005 0.000 1.007 57 H CA -0.175 55.825 56.048 -0.081 0.000 1.207 57 H CB 0.631 30.387 29.762 -0.009 0.000 1.487 57 H HN 0.045 nan 8.280 nan 0.000 0.505 58 Y N -1.169 119.128 120.300 -0.006 0.000 2.670 58 Y HA 0.587 5.136 4.550 -0.000 0.000 0.334 58 Y C -1.785 174.061 175.900 -0.090 0.000 1.185 58 Y CA -1.527 56.539 58.100 -0.057 0.000 1.053 58 Y CB 1.389 39.818 38.460 -0.052 0.000 1.298 58 Y HN -0.193 nan 8.280 nan 0.000 0.459 59 Q N 1.174 121.081 119.800 0.179 0.000 2.389 59 Q HA 0.737 5.077 4.340 -0.000 0.000 0.277 59 Q C -1.317 174.734 176.000 0.085 0.000 1.082 59 Q CA -1.256 54.583 55.803 0.060 0.000 0.810 59 Q CB 3.554 32.256 28.738 -0.060 0.000 1.374 59 Q HN 0.653 nan 8.270 nan 0.000 0.422 63 T N -2.315 112.248 114.554 0.015 0.000 3.007 63 T HA -0.165 4.184 4.350 -0.000 0.000 0.270 63 T C 1.513 176.317 174.700 0.174 0.000 1.107 63 T CA 1.602 63.741 62.100 0.064 0.000 1.118 63 T CB -0.137 68.650 68.868 -0.136 0.000 0.889 63 T HN 0.399 nan 8.240 nan 0.000 0.506 64 D N 1.533 121.987 120.400 0.090 0.000 2.218 64 D HA -0.205 4.435 4.640 -0.000 0.000 0.204 64 D C 1.894 178.245 176.300 0.086 0.000 0.976 64 D CA 0.849 54.900 54.000 0.084 0.000 0.853 64 D CB -0.435 40.391 40.800 0.042 0.000 0.939 64 D HN 0.481 nan 8.370 nan 0.000 0.481 65 Q N -0.002 119.838 119.800 0.067 0.000 2.369 65 Q HA 0.037 4.377 4.340 -0.000 0.000 0.206 65 Q C 0.116 176.157 176.000 0.068 0.000 0.963 65 Q CA 0.059 55.874 55.803 0.020 0.000 0.894 65 Q CB -0.013 28.685 28.738 -0.067 0.000 0.965 65 Q HN 0.248 nan 8.270 nan 0.000 0.475 66 R N 0.342 120.954 120.500 0.187 0.000 3.209 66 R HA -0.185 4.155 4.340 -0.000 0.000 0.252 66 R C -0.531 175.870 176.300 0.169 0.000 0.958 66 R CA 0.402 56.615 56.100 0.189 0.000 0.651 66 R CB -1.279 29.123 30.300 0.170 0.000 1.142 66 R HN 0.256 nan 8.270 nan 0.000 0.441 67 R N 0.852 121.443 120.500 0.152 0.000 2.727 67 R HA 0.084 4.424 4.340 -0.000 0.000 0.410 67 R C -0.356 176.063 176.300 0.198 0.000 1.101 67 R CA -0.137 56.077 56.100 0.190 0.000 1.045 67 R CB 0.437 30.744 30.300 0.011 0.000 1.380 67 R HN 0.421 nan 8.270 nan 0.000 0.587 68 Y N -1.617 118.655 120.300 -0.045 0.000 2.774 68 Y HA 0.495 5.044 4.550 -0.000 0.000 0.305 68 Y C -0.581 175.050 175.900 -0.448 0.000 1.067 68 Y CA -1.254 56.700 58.100 -0.244 0.000 1.304 68 Y CB -0.169 38.105 38.460 -0.309 0.000 1.209 68 Y HN -0.211 nan 8.280 nan 0.000 0.543 69 F N 0.587 120.555 119.950 0.029 0.000 2.556 69 F HA 0.923 5.450 4.527 -0.000 0.000 0.327 69 F C 0.677 176.529 175.800 0.086 0.000 1.059 69 F CA -0.839 57.177 58.000 0.027 0.000 0.953 69 F CB 2.213 41.184 39.000 -0.049 0.000 1.227 69 F HN 0.228 nan 8.300 nan 0.000 0.478 70 G N -0.424 108.536 108.800 0.267 0.000 2.320 70 G HA2 0.156 4.116 3.960 -0.000 0.000 0.296 70 G HA3 0.156 4.116 3.960 -0.000 0.000 0.296 70 G C -2.100 172.902 174.900 0.170 0.000 1.306 70 G CA -0.961 44.263 45.100 0.206 0.000 0.836 70 G HN 0.756 nan 8.290 nan 0.000 0.517 71 H N 0.777 119.899 119.070 0.087 0.000 2.790 71 H HA 0.191 4.747 4.556 -0.000 0.000 0.358 71 H C -1.388 173.984 175.328 0.073 0.000 1.103 71 H CA -0.611 55.477 56.048 0.067 0.000 1.426 71 H CB 1.820 31.608 29.762 0.042 0.000 1.424 71 H HN 0.050 nan 8.280 nan 0.000 0.599 72 P HA -0.172 nan 4.420 nan 0.000 0.217 72 P C 0.865 178.295 177.300 0.216 0.000 1.151 72 P CA 1.546 64.663 63.100 0.028 0.000 0.849 72 P CB 0.341 31.988 31.700 -0.088 0.000 0.787 73 D N -1.305 119.388 120.400 0.488 0.000 2.144 73 D HA -0.139 4.501 4.640 -0.000 0.000 0.199 73 D C 1.803 178.234 176.300 0.219 0.000 0.984 73 D CA 0.856 55.027 54.000 0.284 0.000 0.834 73 D CB -0.866 40.022 40.800 0.146 0.000 0.955 73 D HN 0.057 nan 8.370 nan 0.000 0.465 74 L N 0.476 121.834 121.223 0.224 0.000 2.027 74 L HA -0.039 4.301 4.340 -0.000 0.000 0.206 74 L C 0.976 177.958 176.870 0.186 0.000 1.074 74 L CA 0.954 55.907 54.840 0.189 0.000 0.745 74 L CB -0.276 41.878 42.059 0.158 0.000 0.898 74 L HN -0.192 nan 8.230 nan 0.000 0.433 78 I N 1.756 122.216 120.570 -0.184 0.000 2.179 78 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 78 I C 2.062 178.008 176.117 -0.285 0.000 1.088 78 I CA 2.061 63.154 61.300 -0.346 0.000 1.357 78 I CB -0.446 37.385 38.000 -0.281 0.000 1.051 78 I HN 0.345 nan 8.210 nan 0.000 0.409 79 Q N 0.064 119.794 119.800 -0.116 0.000 2.124 79 Q HA -0.241 4.099 4.340 -0.000 0.000 0.202 79 Q C 2.306 178.307 176.000 0.001 0.000 0.977 79 Q CA 1.456 57.291 55.803 0.055 0.000 0.850 79 Q CB -0.238 28.569 28.738 0.115 0.000 0.901 79 Q HN 0.403 nan 8.270 nan 0.000 0.429 80 R N 0.477 120.920 120.500 -0.095 0.000 2.075 80 R HA -0.149 4.191 4.340 -0.000 0.000 0.232 80 R C 2.173 178.352 176.300 -0.202 0.000 1.126 80 R CA 0.948 56.979 56.100 -0.115 0.000 0.963 80 R CB -0.200 30.045 30.300 -0.092 0.000 0.858 80 R HN 0.238 nan 8.270 nan 0.000 0.435 81 L N 0.553 121.551 121.223 -0.375 0.000 2.005 81 L HA -0.071 4.269 4.340 -0.000 0.000 0.207 81 L C 2.044 178.775 176.870 -0.231 0.000 1.072 81 L CA 1.978 56.584 54.840 -0.391 0.000 0.744 81 L CB -0.527 41.118 42.059 -0.689 0.000 0.895 81 L HN 0.108 nan 8.230 nan 0.000 0.433 82 S N -1.004 114.598 115.700 -0.162 0.000 2.383 82 S HA -0.228 4.241 4.470 -0.000 0.000 0.229 82 S C 2.124 176.653 174.600 -0.119 0.000 1.030 82 S CA 1.466 59.651 58.200 -0.024 0.000 1.002 82 S CB -0.557 62.775 63.200 0.219 0.000 0.829 82 S HN 0.658 nan 8.310 nan 0.000 0.467 83 S N 0.898 116.486 115.700 -0.187 0.000 2.371 83 S HA -0.107 4.363 4.470 -0.000 0.000 0.224 83 S C 1.969 176.360 174.600 -0.350 0.000 1.029 83 S CA 1.026 58.932 58.200 -0.490 0.000 0.978 83 S CB -0.255 62.811 63.200 -0.225 0.000 0.833 83 S HN 0.525 nan 8.310 nan 0.000 0.466 84 Q N 0.151 119.822 119.800 -0.215 0.000 2.020 84 Q HA -0.074 4.266 4.340 -0.000 0.000 0.202 84 Q C 2.302 178.206 176.000 -0.161 0.000 0.982 84 Q CA 1.845 57.548 55.803 -0.167 0.000 0.838 84 Q CB -0.379 28.273 28.738 -0.143 0.000 0.899 84 Q HN 0.436 nan 8.270 nan 0.000 0.423 85 V N 0.359 120.179 119.914 -0.157 0.000 2.282 85 V HA -0.311 3.809 4.120 -0.000 0.000 0.249 85 V C 2.327 178.346 176.094 -0.124 0.000 1.057 85 V CA 2.049 64.274 62.300 -0.125 0.000 1.032 85 V CB -0.701 31.058 31.823 -0.106 0.000 0.645 85 V HN 0.369 nan 8.190 nan 0.000 0.447 86 S N 0.185 115.781 115.700 -0.174 0.000 2.368 86 S HA -0.190 4.280 4.470 -0.000 0.000 0.225 86 S C 1.806 176.323 174.600 -0.139 0.000 1.030 86 S CA 1.590 59.693 58.200 -0.162 0.000 0.999 86 S CB -0.475 62.558 63.200 -0.278 0.000 0.844 86 S HN 0.661 nan 8.310 nan 0.000 0.459 87 N N 1.113 119.712 118.700 -0.168 0.000 2.520 87 N HA 0.057 4.796 4.740 -0.000 0.000 0.185 87 N C 1.026 176.489 175.510 -0.080 0.000 1.068 87 N CA 0.534 53.517 53.050 -0.112 0.000 0.911 87 N CB -0.256 38.164 38.487 -0.112 0.000 0.961 87 N HN 0.450 nan 8.380 nan 0.000 0.446 88 L N -0.456 120.718 121.223 -0.082 0.000 2.607 88 L HA 0.238 4.578 4.340 -0.000 0.000 0.228 88 L C 1.092 177.930 176.870 -0.052 0.000 1.123 88 L CA -0.255 54.547 54.840 -0.063 0.000 0.890 88 L CB -0.413 41.605 42.059 -0.068 0.000 1.103 88 L HN 0.038 nan 8.230 nan 0.000 0.468 92 T N 0.480 115.013 114.554 -0.036 0.000 2.845 92 T HA 0.531 4.881 4.350 -0.000 0.000 0.288 92 T C 0.342 175.005 174.700 -0.062 0.000 0.980 92 T CA -0.220 61.856 62.100 -0.040 0.000 1.071 92 T CB 1.579 70.405 68.868 -0.069 0.000 0.941 92 T HN 0.491 nan 8.240 nan 0.000 0.487 93 V N 4.551 124.460 119.914 -0.010 0.000 2.607 93 V HA 0.351 4.471 4.120 -0.000 0.000 0.289 93 V C 0.060 176.134 176.094 -0.033 0.000 1.053 93 V CA -0.592 61.701 62.300 -0.012 0.000 0.996 93 V CB 0.915 32.748 31.823 0.017 0.000 0.995 93 V HN 0.667 nan 8.190 nan 0.000 0.476 94 L N 5.519 126.700 121.223 -0.070 0.000 2.298 94 L HA 0.517 4.857 4.340 -0.000 0.000 0.284 94 L C -0.704 176.147 176.870 -0.032 0.000 1.013 94 L CA -0.532 54.227 54.840 -0.134 0.000 0.824 94 L CB 1.546 43.414 42.059 -0.318 0.000 1.221 94 L HN 0.397 nan 8.230 nan 0.000 0.418 95 I N 2.827 123.371 120.570 -0.043 0.000 2.315 95 I HA 0.345 4.515 4.170 -0.000 0.000 0.291 95 I C 0.920 177.036 176.117 -0.001 0.000 1.006 95 I CA 0.112 61.400 61.300 -0.019 0.000 1.265 95 I CB 0.909 38.854 38.000 -0.092 0.000 1.387 95 I HN 0.646 nan 8.210 nan 0.000 0.475 96 G N 5.689 114.524 108.800 0.059 0.000 3.022 96 G HA2 0.199 4.158 3.960 -0.000 0.000 0.157 96 G HA3 0.199 4.158 3.960 -0.000 0.000 0.157 96 G C -0.027 174.896 174.900 0.039 0.000 1.468 96 G CA -0.209 44.908 45.100 0.028 0.000 1.058 96 G HN 0.467 nan 8.290 nan 0.000 0.581 102 A N 0.438 123.257 122.820 -0.003 0.000 2.610 102 A HA 0.666 4.986 4.320 -0.000 0.000 0.291 102 A C 0.926 178.617 177.584 0.180 0.000 1.116 102 A CA 0.905 53.026 52.037 0.141 0.000 0.963 102 A CB -0.250 18.899 19.000 0.250 0.000 1.220 102 A HN 0.583 nan 8.150 nan 0.000 0.530 103 G N -0.534 108.327 108.800 0.101 0.000 2.598 103 G HA2 0.426 4.385 3.960 -0.000 0.000 0.244 103 G HA3 0.426 4.385 3.960 -0.000 0.000 0.244 103 G C 1.019 175.872 174.900 -0.077 0.000 1.302 103 G CA 0.245 45.343 45.100 -0.003 0.000 0.903 103 G HN 2.636 nan 8.290 nan 0.000 0.575 104 G N -1.649 106.952 108.800 -0.332 0.000 2.612 104 G HA2 0.367 4.327 3.960 -0.000 0.000 0.686 104 G HA3 0.367 4.327 3.960 -0.000 0.000 0.686 104 G C -0.091 174.659 174.900 -0.250 0.000 1.274 104 G CA 0.638 45.435 45.100 -0.505 0.000 0.849 104 G HN 1.834 nan 8.290 nan 0.000 0.595 105 R N -0.291 120.088 120.500 -0.201 0.000 2.491 105 R HA 0.525 4.865 4.340 -0.000 0.000 0.283 105 R C 0.348 176.727 176.300 0.132 0.000 1.072 105 R CA -0.404 55.650 56.100 -0.077 0.000 1.048 105 R CB 0.101 30.376 30.300 -0.041 0.000 0.983 105 R HN 0.362 nan 8.270 nan 0.000 0.450 106 F N 2.872 122.836 119.950 0.023 0.000 2.429 106 F HA 0.035 4.562 4.527 -0.000 0.000 0.348 106 F C 1.074 176.888 175.800 0.022 0.000 1.109 106 F CA -0.573 57.438 58.000 0.019 0.000 1.232 106 F CB 0.823 39.815 39.000 -0.013 0.000 1.157 106 F HN 0.604 nan 8.300 nan 0.000 0.564 107 N N 2.652 121.470 118.700 0.198 0.000 3.083 107 N HA 0.385 5.125 4.740 -0.000 0.000 0.260 107 N C -0.507 175.041 175.510 0.063 0.000 1.163 107 N CA 0.244 53.361 53.050 0.110 0.000 1.060 107 N CB 0.148 38.682 38.487 0.078 0.000 1.345 107 N HN 0.847 nan 8.380 nan 0.000 0.515 108 G N 0.535 109.388 108.800 0.087 0.000 3.069 108 G HA2 0.481 4.441 3.960 -0.000 0.000 0.686 108 G HA3 0.481 4.441 3.960 -0.000 0.000 0.686 108 G C -0.010 174.906 174.900 0.027 0.000 1.161 108 G CA -0.346 44.778 45.100 0.041 0.000 0.804 108 G HN 1.130 nan 8.290 nan 0.000 0.608 109 G N 1.233 110.057 108.800 0.041 0.000 2.362 109 G HA2 0.303 4.263 3.960 -0.000 0.000 0.517 109 G HA3 0.303 4.263 3.960 -0.000 0.000 0.517 109 G C -0.146 174.853 174.900 0.165 0.000 1.256 109 G CA 0.122 45.221 45.100 -0.002 0.000 1.027 109 G HN 1.633 nan 8.290 nan 0.000 0.491 110 H N -0.052 119.129 119.070 0.184 0.000 2.757 110 H HA 0.409 4.964 4.556 -0.000 0.000 0.370 110 H C 1.665 177.083 175.328 0.150 0.000 1.172 110 H CA 0.198 56.347 56.048 0.167 0.000 1.426 110 H CB 1.253 31.160 29.762 0.242 0.000 1.438 110 H HN 0.859 nan 8.280 nan 0.000 0.612 111 A N 1.948 124.890 122.820 0.204 0.000 2.123 111 A HA -0.063 4.256 4.320 -0.000 0.000 0.214 111 A C 1.676 179.268 177.584 0.013 0.000 1.152 111 A CA 0.870 52.956 52.037 0.081 0.000 0.728 111 A CB -0.365 18.662 19.000 0.044 0.000 0.814 111 A HN 0.672 nan 8.150 nan 0.000 0.464 112 S N -1.732 114.003 115.700 0.059 0.000 2.354 112 S HA 0.186 4.655 4.470 -0.000 0.000 0.209 112 S C 0.813 175.430 174.600 0.028 0.000 1.248 112 S CA 0.542 58.759 58.200 0.029 0.000 1.211 112 S CB -0.467 62.736 63.200 0.005 0.000 0.896 112 S HN 0.568 nan 8.310 nan 0.000 0.447 113 H N 0.475 119.525 119.070 -0.032 0.000 3.179 113 H HA -0.146 4.410 4.556 -0.000 0.000 0.250 113 H C 1.063 176.223 175.328 -0.279 0.000 1.142 113 H CA 1.194 57.147 56.048 -0.158 0.000 1.165 113 H CB -1.683 27.792 29.762 -0.478 0.000 1.253 113 H HN 0.651 nan 8.280 nan 0.000 0.325 114 Q N 0.075 119.788 119.800 -0.145 0.000 2.435 114 Q HA -0.019 4.321 4.340 -0.000 0.000 0.207 114 Q C 1.839 177.734 176.000 -0.175 0.000 0.956 114 Q CA 1.615 57.294 55.803 -0.207 0.000 0.917 114 Q CB 0.307 28.905 28.738 -0.234 0.000 0.997 114 Q HN 0.598 nan 8.270 nan 0.000 0.497 115 T N -4.605 109.869 114.554 -0.133 0.000 3.132 115 T HA 0.385 4.735 4.350 -0.000 0.000 0.274 115 T C 1.058 175.738 174.700 -0.033 0.000 1.011 115 T CA 0.215 62.229 62.100 -0.142 0.000 0.899 115 T CB 0.889 69.572 68.868 -0.308 0.000 1.089 115 T HN 0.296 nan 8.240 nan 0.000 0.543 116 G N 1.562 110.384 108.800 0.037 0.000 2.160 116 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.244 116 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.244 116 G C 0.338 175.310 174.900 0.120 0.000 1.022 116 G CA 0.421 45.589 45.100 0.114 0.000 0.741 116 G HN 0.608 nan 8.290 nan 0.000 0.508 117 L N -0.588 120.693 121.223 0.096 0.000 3.135 117 L HA 0.361 4.701 4.340 -0.000 0.000 0.279 117 L C -0.126 176.765 176.870 0.036 0.000 1.200 117 L CA -0.302 54.602 54.840 0.107 0.000 1.016 117 L CB 0.491 42.686 42.059 0.226 0.000 1.391 117 L HN 0.054 nan 8.230 nan 0.000 0.588 118 D N 0.789 121.164 120.400 -0.042 0.000 2.362 118 D HA 0.490 5.129 4.640 -0.000 0.000 0.247 118 D C -1.037 175.113 176.300 -0.250 0.000 1.050 118 D CA -0.036 53.768 54.000 -0.327 0.000 0.839 118 D CB 3.663 44.098 40.800 -0.608 0.000 1.283 118 D HN -0.274 nan 8.370 nan 0.000 0.477 119 V N 1.948 121.700 119.914 -0.271 0.000 2.733 119 V HA 0.252 4.372 4.120 -0.000 0.000 0.306 119 V C -1.610 174.521 176.094 0.062 0.000 1.084 119 V CA -0.702 61.617 62.300 0.031 0.000 0.905 119 V CB 2.313 34.191 31.823 0.092 0.000 1.010 119 V HN 0.354 nan 8.190 nan 0.000 0.424 120 D N 6.091 126.641 120.400 0.249 0.000 2.198 120 D HA 0.567 5.207 4.640 -0.000 0.000 0.245 120 D C -0.415 176.042 176.300 0.262 0.000 1.079 120 D CA 0.338 54.505 54.000 0.278 0.000 0.854 120 D CB 1.954 42.871 40.800 0.194 0.000 1.148 120 D HN 0.513 nan 8.370 nan 0.000 0.456 121 I N 2.072 122.839 120.570 0.328 0.000 2.498 121 I HA 0.245 4.415 4.170 -0.000 0.000 0.290 121 I C 0.052 176.422 176.117 0.420 0.000 1.032 121 I CA -0.951 60.529 61.300 0.301 0.000 1.073 121 I CB 1.804 39.922 38.000 0.196 0.000 1.251 121 I HN 0.186 nan 8.210 nan 0.000 0.426 122 F N 5.724 125.776 119.950 0.170 0.000 2.563 122 F HA 0.102 4.629 4.527 -0.000 0.000 0.363 122 F C 0.681 176.487 175.800 0.010 0.000 1.123 122 F CA -0.259 57.771 58.000 0.050 0.000 1.307 122 F CB 0.699 39.675 39.000 -0.040 0.000 1.115 122 F HN 0.328 nan 8.300 nan 0.000 0.592 123 L N 5.603 126.707 121.223 -0.197 0.000 2.865 123 L HA 0.255 4.595 4.340 -0.000 0.000 0.233 123 L C -0.405 176.361 176.870 -0.174 0.000 1.320 123 L CA 0.220 54.986 54.840 -0.124 0.000 1.225 123 L CB -0.446 41.571 42.059 -0.070 0.000 1.542 123 L HN 0.612 nan 8.230 nan 0.000 0.432 124 Q N 1.226 120.967 119.800 -0.099 0.000 2.320 124 Q HA 0.436 4.776 4.340 -0.000 0.000 0.272 124 Q C -1.442 174.551 176.000 -0.012 0.000 1.023 124 Q CA -0.554 55.223 55.803 -0.043 0.000 0.855 124 Q CB 2.734 31.483 28.738 0.020 0.000 1.367 124 Q HN 0.334 nan 8.270 nan 0.000 0.406 125 L N 5.632 126.841 121.223 -0.025 0.000 2.435 125 L HA 0.432 4.772 4.340 -0.000 0.000 0.253 125 L C -2.073 174.790 176.870 -0.012 0.000 1.087 125 L CA -1.647 53.169 54.840 -0.040 0.000 0.950 125 L CB 0.989 43.017 42.059 -0.052 0.000 1.304 125 L HN 0.403 nan 8.230 nan 0.000 0.453 126 P HA 0.039 nan 4.420 nan 0.000 0.267 126 P C -0.223 177.101 177.300 0.039 0.000 1.200 126 P CA -0.118 63.028 63.100 0.076 0.000 0.772 126 P CB 1.373 33.143 31.700 0.117 0.000 0.855 127 K N 0.172 120.611 120.400 0.064 0.000 2.374 127 K HA 0.143 4.463 4.320 -0.000 0.000 0.196 127 K C 0.313 176.943 176.600 0.049 0.000 1.023 127 K CA 0.434 56.745 56.287 0.039 0.000 1.103 127 K CB 0.422 32.941 32.500 0.031 0.000 0.848 127 K HN 0.428 nan 8.250 nan 0.000 0.528 128 T N 0.985 115.591 114.554 0.086 0.000 2.848 128 T HA 0.294 4.644 4.350 -0.000 0.000 0.285 128 T C -0.550 174.232 174.700 0.137 0.000 0.995 128 T CA -0.718 61.436 62.100 0.091 0.000 0.970 128 T CB 1.677 70.601 68.868 0.093 0.000 0.976 128 T HN 0.043 nan 8.240 nan 0.000 0.441 129 R N 1.700 122.258 120.500 0.097 0.000 2.640 129 R HA 0.063 4.403 4.340 -0.000 0.000 0.270 129 R C -0.220 176.231 176.300 0.252 0.000 1.024 129 R CA -0.112 56.056 56.100 0.113 0.000 1.085 129 R CB 0.398 30.727 30.300 0.049 0.000 0.963 129 R HN 0.481 nan 8.270 nan 0.000 0.426 130 W N 1.416 122.711 121.300 -0.008 0.000 2.129 130 W HA 0.065 4.725 4.660 -0.000 0.000 0.349 130 W C 0.772 177.278 176.519 -0.021 0.000 1.279 130 W CA -0.529 56.810 57.345 -0.010 0.000 1.306 130 W CB 0.361 29.813 29.460 -0.013 0.000 1.140 130 W HN 0.545 nan 8.180 nan 0.000 0.613 131 T N -1.846 112.801 114.554 0.154 0.000 2.847 131 T HA 0.235 4.585 4.350 -0.000 0.000 0.279 131 T C 1.073 175.813 174.700 0.067 0.000 0.984 131 T CA -0.446 61.691 62.100 0.062 0.000 0.988 131 T CB 1.123 69.988 68.868 -0.006 0.000 1.040 131 T HN 0.279 nan 8.240 nan 0.000 0.528 132 S N 0.800 116.519 115.700 0.031 0.000 2.370 132 S HA -0.111 4.359 4.470 -0.000 0.000 0.226 132 S C 2.507 177.116 174.600 0.014 0.000 1.033 132 S CA 1.163 59.376 58.200 0.022 0.000 1.011 132 S CB -1.044 62.157 63.200 0.002 0.000 0.852 132 S HN 0.889 nan 8.310 nan 0.000 0.457 133 A N 1.413 124.228 122.820 -0.009 0.000 1.883 133 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 133 A C 2.125 179.678 177.584 -0.051 0.000 1.186 133 A CA 1.710 53.729 52.037 -0.030 0.000 0.624 133 A CB -0.728 18.245 19.000 -0.044 0.000 0.822 133 A HN 0.566 nan 8.150 nan 0.000 0.444 134 Q N -0.621 119.125 119.800 -0.089 0.000 2.167 134 Q HA -0.019 4.320 4.340 -0.000 0.000 0.202 134 Q C 2.021 178.020 176.000 -0.001 0.000 0.970 134 Q CA 1.246 56.922 55.803 -0.212 0.000 0.855 134 Q CB -0.266 28.156 28.738 -0.527 0.000 0.911 134 Q HN 0.687 nan 8.270 nan 0.000 0.438 135 L N -0.351 120.975 121.223 0.171 0.000 2.109 135 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 135 L C 2.040 178.963 176.870 0.087 0.000 1.086 135 L CA 0.304 55.281 54.840 0.229 0.000 0.760 135 L CB -0.211 41.940 42.059 0.153 0.000 0.910 135 L HN 0.230 nan 8.230 nan 0.000 0.437 136 L N -0.230 121.017 121.223 0.040 0.000 2.056 136 L HA -0.085 4.255 4.340 -0.000 0.000 0.207 136 L C 1.199 178.074 176.870 0.009 0.000 1.078 136 L CA 1.710 56.559 54.840 0.014 0.000 0.749 136 L CB -0.285 41.776 42.059 0.004 0.000 0.901 136 L HN 0.128 nan 8.230 nan 0.000 0.433 137 R N -0.553 119.946 120.500 -0.001 0.000 2.564 137 R HA 0.287 4.627 4.340 -0.000 0.000 0.282 137 R C -2.299 173.992 176.300 -0.015 0.000 1.573 137 R CA -1.677 54.419 56.100 -0.007 0.000 1.588 137 R CB 0.528 30.817 30.300 -0.019 0.000 1.154 137 R HN 0.051 nan 8.270 nan 0.000 0.606 138 P HA -0.082 nan 4.420 nan 0.000 0.265 138 P C -0.628 176.741 177.300 0.114 0.000 1.193 138 P CA -0.156 62.989 63.100 0.074 0.000 0.765 138 P CB 0.699 32.398 31.700 -0.003 0.000 0.823 139 Q N 3.263 123.138 119.800 0.126 0.000 2.421 139 Q HA 0.468 4.807 4.340 -0.000 0.000 0.242 139 Q C -0.613 175.610 176.000 0.372 0.000 1.024 139 Q CA -0.624 55.275 55.803 0.161 0.000 0.891 139 Q CB -0.206 28.554 28.738 0.037 0.000 1.222 139 Q HN 0.521 nan 8.270 nan 0.000 0.483 140 A N 4.119 127.159 122.820 0.366 0.000 2.567 140 A HA 0.197 4.516 4.320 -0.000 0.000 0.240 140 A C -0.536 177.122 177.584 0.123 0.000 1.053 140 A CA -0.144 52.096 52.037 0.337 0.000 0.755 140 A CB -0.015 19.121 19.000 0.226 0.000 0.978 140 A HN 0.743 nan 8.150 nan 0.000 0.507 141 L N 3.222 124.406 121.223 -0.066 0.000 2.360 141 L HA 0.283 4.623 4.340 -0.000 0.000 0.265 141 L C -0.087 176.733 176.870 -0.082 0.000 1.066 141 L CA -0.383 54.423 54.840 -0.057 0.000 0.929 141 L CB 0.702 42.719 42.059 -0.070 0.000 1.306 141 L HN 0.749 nan 8.230 nan 0.000 0.434 142 D N 2.788 123.180 120.400 -0.012 0.000 2.402 142 D HA -0.051 4.588 4.640 -0.000 0.000 0.268 142 D C 1.049 177.367 176.300 0.030 0.000 1.294 142 D CA 0.572 54.578 54.000 0.010 0.000 0.945 142 D CB 0.691 41.512 40.800 0.036 0.000 1.112 142 D HN 0.538 nan 8.370 nan 0.000 0.517 143 L N 3.186 124.436 121.223 0.044 0.000 2.270 143 L HA 0.067 4.407 4.340 -0.000 0.000 0.210 143 L C 0.495 177.410 176.870 0.074 0.000 1.104 143 L CA 0.144 55.043 54.840 0.099 0.000 0.804 143 L CB 0.093 42.257 42.059 0.175 0.000 0.937 143 L HN 0.298 nan 8.230 nan 0.000 0.450 144 V N 0.567 120.508 119.914 0.045 0.000 2.546 144 V HA 0.103 4.223 4.120 -0.000 0.000 0.284 144 V C 0.750 176.822 176.094 -0.038 0.000 1.050 144 V CA -0.661 61.639 62.300 0.000 0.000 0.981 144 V CB 1.285 33.121 31.823 0.022 0.000 0.990 144 V HN 0.348 nan 8.190 nan 0.000 0.474 145 S N 5.431 121.046 115.700 -0.140 0.000 2.580 145 S HA 0.117 4.586 4.470 -0.000 0.000 0.266 145 S C 1.166 175.703 174.600 -0.105 0.000 1.354 145 S CA -0.208 57.892 58.200 -0.168 0.000 1.008 145 S CB 0.337 63.266 63.200 -0.451 0.000 0.898 145 S HN 0.688 nan 8.310 nan 0.000 0.555 146 R N 0.983 121.451 120.500 -0.053 0.000 2.159 146 R HA -0.093 4.247 4.340 -0.000 0.000 0.237 146 R C 1.105 177.398 176.300 -0.012 0.000 1.131 146 R CA 1.642 57.734 56.100 -0.013 0.000 0.982 146 R CB -0.822 29.482 30.300 0.007 0.000 0.868 146 R HN 0.899 nan 8.270 nan 0.000 0.453 147 D N -0.750 119.624 120.400 -0.044 0.000 2.350 147 D HA 0.069 4.709 4.640 -0.000 0.000 0.213 147 D C 1.119 177.427 176.300 0.012 0.000 1.031 147 D CA 0.505 54.502 54.000 -0.005 0.000 0.861 147 D CB 0.160 40.968 40.800 0.014 0.000 0.926 147 D HN 0.219 nan 8.370 nan 0.000 0.520 148 G N 0.733 109.514 108.800 -0.031 0.000 2.203 148 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.263 148 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.263 148 G C 1.066 176.068 174.900 0.170 0.000 1.012 148 G CA 0.675 45.803 45.100 0.047 0.000 0.749 148 G HN 0.360 nan 8.290 nan 0.000 0.512 149 K N -0.338 120.079 120.400 0.028 0.000 2.352 149 K HA 0.189 4.508 4.320 -0.000 0.000 0.194 149 K C 1.028 177.595 176.600 -0.055 0.000 1.038 149 K CA 1.514 57.813 56.287 0.020 0.000 1.023 149 K CB 0.431 32.942 32.500 0.019 0.000 0.840 149 K HN 0.938 nan 8.250 nan 0.000 0.519 150 H N -2.844 116.197 119.070 -0.047 0.000 2.928 150 H HA 0.477 5.033 4.556 -0.000 0.000 0.285 150 H C -0.526 174.760 175.328 -0.069 0.000 1.438 150 H CA -1.299 54.689 56.048 -0.100 0.000 1.176 150 H CB 0.902 30.586 29.762 -0.130 0.000 1.864 150 H HN -0.201 nan 8.280 nan 0.000 0.567 151 V N -0.574 119.342 119.914 0.004 0.000 2.716 151 V HA 0.544 4.663 4.120 -0.000 0.000 0.304 151 V C 0.025 176.179 176.094 0.100 0.000 1.053 151 V CA -1.151 61.124 62.300 -0.041 0.000 0.984 151 V CB 1.548 33.224 31.823 -0.244 0.000 1.021 151 V HN 0.649 nan 8.190 nan 0.000 0.467 152 V N 4.922 124.898 119.914 0.104 0.000 2.409 152 V HA 0.057 4.177 4.120 -0.000 0.000 0.270 152 V C 1.872 178.068 176.094 0.170 0.000 1.019 152 V CA 0.944 63.326 62.300 0.137 0.000 1.066 152 V CB -0.055 31.833 31.823 0.107 0.000 1.021 152 V HN 1.260 nan 8.190 nan 0.000 0.476 153 S N 3.382 119.172 115.700 0.149 0.000 2.420 153 S HA -0.206 4.264 4.470 -0.000 0.000 0.237 153 S C 1.683 176.381 174.600 0.164 0.000 1.023 153 S CA 1.556 59.847 58.200 0.151 0.000 0.991 153 S CB -0.566 62.685 63.200 0.085 0.000 0.792 153 S HN 0.918 nan 8.310 nan 0.000 0.488 154 T N -1.123 113.509 114.554 0.130 0.000 3.129 154 T HA 0.383 4.733 4.350 -0.000 0.000 0.251 154 T C 1.310 176.079 174.700 0.115 0.000 1.117 154 T CA 0.003 62.167 62.100 0.106 0.000 1.034 154 T CB -0.235 68.679 68.868 0.076 0.000 0.968 154 T HN 0.402 nan 8.240 nan 0.000 0.526 155 L N -1.156 120.160 121.223 0.156 0.000 2.672 155 L HA 0.399 4.739 4.340 -0.000 0.000 0.236 155 L C 0.778 177.765 176.870 0.196 0.000 1.092 155 L CA -0.493 54.435 54.840 0.145 0.000 0.887 155 L CB 0.327 42.467 42.059 0.134 0.000 1.168 155 L HN 0.454 nan 8.230 nan 0.000 0.502 156 W N 3.571 124.897 121.300 0.043 0.000 2.345 156 W HA 0.236 4.896 4.660 -0.001 0.000 0.308 156 W C -0.661 175.887 176.519 0.049 0.000 1.273 156 W CA -0.100 57.276 57.345 0.053 0.000 1.243 156 W CB 0.983 30.483 29.460 0.067 0.000 1.260 156 W HN -0.149 nan 8.180 nan 0.000 0.509 157 K N 6.081 126.195 120.400 -0.476 0.000 2.281 157 K HA 0.351 4.671 4.320 -0.000 0.000 0.242 157 K C -1.848 174.456 176.600 -0.493 0.000 0.971 157 K CA -2.219 53.861 56.287 -0.344 0.000 0.834 157 K CB 0.912 33.292 32.500 -0.201 0.000 1.181 157 K HN 0.136 nan 8.250 nan 0.000 0.435 158 P HA -0.139 nan 4.420 nan 0.000 0.216 158 P C 0.519 177.743 177.300 -0.126 0.000 1.150 158 P CA 1.350 64.358 63.100 -0.155 0.000 0.837 158 P CB 0.404 32.051 31.700 -0.088 0.000 0.786 159 E N -0.861 119.248 120.200 -0.153 0.000 2.118 159 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 159 E C 1.851 178.349 176.600 -0.170 0.000 0.992 159 E CA 1.010 57.334 56.400 -0.126 0.000 0.804 159 E CB -0.711 28.921 29.700 -0.114 0.000 0.741 159 E HN 0.199 nan 8.360 nan 0.000 0.458 160 I N 0.082 120.459 120.570 -0.322 0.000 2.252 160 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 160 I C 2.133 178.087 176.117 -0.271 0.000 1.102 160 I CA 0.980 62.053 61.300 -0.377 0.000 1.385 160 I CB -1.083 36.499 38.000 -0.697 0.000 1.064 160 I HN 0.112 nan 8.210 nan 0.000 0.414 161 F N 2.080 121.782 119.950 -0.414 0.000 2.069 161 F HA -0.267 4.260 4.527 0.000 0.000 0.298 161 F C 2.723 178.462 175.800 -0.101 0.000 1.113 161 F CA 2.086 60.055 58.000 -0.053 0.000 1.214 161 F CB -0.285 38.758 39.000 0.071 0.000 0.978 161 F HN -0.053 nan 8.300 nan 0.000 0.474 162 S N 0.677 116.417 115.700 0.067 0.000 2.400 162 S HA -0.182 4.288 4.470 -0.000 0.000 0.232 162 S C 1.817 176.294 174.600 -0.206 0.000 1.025 162 S CA 1.292 59.443 58.200 -0.082 0.000 0.993 162 S CB -0.654 62.543 63.200 -0.005 0.000 0.808 162 S HN 0.430 nan 8.310 nan 0.000 0.478 163 L N 1.822 122.947 121.223 -0.162 0.000 2.056 163 L HA 0.060 4.400 4.340 -0.000 0.000 0.207 163 L C 1.824 178.606 176.870 -0.146 0.000 1.078 163 L CA 1.607 56.365 54.840 -0.136 0.000 0.749 163 L CB -0.591 41.411 42.059 -0.095 0.000 0.901 163 L HN 0.280 nan 8.230 nan 0.000 0.433 164 I N -0.554 119.919 120.570 -0.163 0.000 2.252 164 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 164 I C 2.543 178.479 176.117 -0.301 0.000 1.102 164 I CA 1.356 62.588 61.300 -0.113 0.000 1.385 164 I CB -0.414 37.595 38.000 0.014 0.000 1.064 164 I HN 0.300 nan 8.210 nan 0.000 0.414 165 K N 1.554 121.529 120.400 -0.708 0.000 2.026 165 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 165 K C 2.203 178.414 176.600 -0.649 0.000 1.048 165 K CA 1.457 56.997 56.287 -1.244 0.000 0.929 165 K CB -0.115 31.462 32.500 -1.538 0.000 0.713 165 K HN 0.230 nan 8.250 nan 0.000 0.439 166 L N 0.398 121.383 121.223 -0.397 0.000 2.042 166 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 166 L C 2.635 179.440 176.870 -0.108 0.000 1.076 166 L CA 1.362 56.066 54.840 -0.226 0.000 0.749 166 L CB -0.528 41.424 42.059 -0.177 0.000 0.893 166 L HN 0.336 nan 8.230 nan 0.000 0.432 167 A N -0.206 122.586 122.820 -0.046 0.000 1.897 167 A HA -0.087 4.233 4.320 -0.000 0.000 0.215 167 A C 2.504 180.147 177.584 0.098 0.000 1.181 167 A CA 1.427 53.561 52.037 0.163 0.000 0.620 167 A CB -0.666 18.479 19.000 0.242 0.000 0.821 167 A HN 0.381 nan 8.150 nan 0.000 0.443 168 A N -0.803 122.023 122.820 0.011 0.000 2.019 168 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 168 A C 2.028 179.646 177.584 0.057 0.000 1.164 168 A CA 1.593 53.670 52.037 0.066 0.000 0.644 168 A CB -0.463 18.695 19.000 0.264 0.000 0.805 168 A HN 0.659 nan 8.150 nan 0.000 0.449 169 Q N -0.367 119.423 119.800 -0.016 0.000 2.432 169 Q HA -0.026 4.314 4.340 -0.000 0.000 0.205 169 Q C 0.043 176.056 176.000 0.022 0.000 0.945 169 Q CA 0.021 55.820 55.803 -0.007 0.000 0.924 169 Q CB 0.093 28.777 28.738 -0.090 0.000 1.016 169 Q HN 0.636 nan 8.270 nan 0.000 0.503 170 D N 1.161 121.597 120.400 0.059 0.000 2.417 170 D HA -0.048 4.591 4.640 -0.000 0.000 0.250 170 D C 0.710 177.036 176.300 0.044 0.000 1.166 170 D CA 0.089 54.147 54.000 0.096 0.000 0.881 170 D CB 0.993 41.954 40.800 0.269 0.000 1.164 170 D HN 0.168 nan 8.370 nan 0.000 0.467 171 K N 2.781 123.201 120.400 0.034 0.000 2.281 171 K HA -0.151 4.169 4.320 -0.000 0.000 0.203 171 K C 0.738 177.329 176.600 -0.014 0.000 1.046 171 K CA 1.180 57.472 56.287 0.009 0.000 0.938 171 K CB 0.264 32.772 32.500 0.013 0.000 0.737 171 K HN 0.227 nan 8.250 nan 0.000 0.458 172 D N 0.812 121.204 120.400 -0.013 0.000 2.323 172 D HA 0.009 4.649 4.640 -0.000 0.000 0.209 172 D C -0.009 176.200 176.300 -0.152 0.000 0.973 172 D CA 0.358 54.322 54.000 -0.060 0.000 0.874 172 D CB 0.233 41.016 40.800 -0.029 0.000 0.930 172 D HN 0.023 nan 8.370 nan 0.000 0.521 173 V N 1.374 121.177 119.914 -0.185 0.000 2.546 173 V HA 0.132 4.252 4.120 -0.000 0.000 0.284 173 V C 1.617 177.601 176.094 -0.184 0.000 1.050 173 V CA 0.276 62.418 62.300 -0.263 0.000 0.981 173 V CB 1.641 33.295 31.823 -0.281 0.000 0.990 173 V HN 0.181 nan 8.190 nan 0.000 0.474 174 T N 1.908 116.330 114.554 -0.220 0.000 2.978 174 T HA 0.347 4.697 4.350 -0.000 0.000 0.248 174 T C 0.649 175.198 174.700 -0.252 0.000 1.018 174 T CA -0.099 61.881 62.100 -0.199 0.000 1.026 174 T CB 0.403 69.150 68.868 -0.201 0.000 1.032 174 T HN 0.526 nan 8.240 nan 0.000 0.485 175 R N -0.158 120.145 120.500 -0.329 0.000 2.643 175 R HA 0.679 5.018 4.340 -0.000 0.000 0.269 175 R C -1.865 174.162 176.300 -0.455 0.000 1.037 175 R CA -0.692 55.130 56.100 -0.463 0.000 0.894 175 R CB 2.185 32.079 30.300 -0.675 0.000 1.238 175 R HN 0.212 nan 8.270 nan 0.000 0.459 176 I N 2.746 123.023 120.570 -0.488 0.000 2.497 176 I HA 0.313 4.483 4.170 -0.000 0.000 0.284 176 I C -1.081 174.814 176.117 -0.370 0.000 1.060 176 I CA -0.556 60.573 61.300 -0.285 0.000 1.071 176 I CB 1.408 39.350 38.000 -0.097 0.000 1.216 176 I HN 0.360 nan 8.210 nan 0.000 0.442 177 F N 6.657 126.548 119.950 -0.099 0.000 2.411 177 F HA 0.570 5.097 4.527 -0.000 0.000 0.350 177 F C 0.453 176.137 175.800 -0.193 0.000 1.114 177 F CA -0.564 57.263 58.000 -0.288 0.000 1.135 177 F CB 1.351 39.964 39.000 -0.644 0.000 1.120 177 F HN 0.160 nan 8.300 nan 0.000 0.495 178 V N 0.539 120.461 119.914 0.013 0.000 3.160 178 V HA 0.529 4.649 4.120 -0.000 0.000 0.310 178 V C -0.594 175.509 176.094 0.015 0.000 1.181 178 V CA -1.235 61.130 62.300 0.108 0.000 1.047 178 V CB 1.830 33.718 31.823 0.108 0.000 1.068 178 V HN 0.707 nan 8.190 nan 0.000 0.441 179 N N 1.479 120.225 118.700 0.077 0.000 2.518 179 N HA 0.243 4.983 4.740 -0.000 0.000 0.266 179 N C -1.775 173.652 175.510 -0.139 0.000 1.196 179 N CA -0.979 52.055 53.050 -0.027 0.000 0.947 179 N CB 1.764 40.288 38.487 0.062 0.000 1.098 179 N HN 0.477 nan 8.380 nan 0.000 0.450 180 P HA -0.204 nan 4.420 nan 0.000 0.217 180 P C 0.797 178.118 177.300 0.035 0.000 1.158 180 P CA 2.123 65.000 63.100 -0.371 0.000 0.887 180 P CB 0.046 31.328 31.700 -0.698 0.000 0.792 181 A N -1.364 121.554 122.820 0.164 0.000 1.978 181 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 181 A C 2.180 179.773 177.584 0.016 0.000 1.170 181 A CA 1.562 53.727 52.037 0.214 0.000 0.636 181 A CB -1.573 17.502 19.000 0.124 0.000 0.810 181 A HN 0.172 nan 8.150 nan 0.000 0.448 182 I N -1.063 119.497 120.570 -0.015 0.000 2.333 182 I HA -0.174 3.996 4.170 -0.000 0.000 0.246 182 I C 2.458 178.561 176.117 -0.024 0.000 1.106 182 I CA 1.550 62.811 61.300 -0.066 0.000 1.411 182 I CB -0.148 37.901 38.000 0.080 0.000 1.082 182 I HN 0.325 nan 8.210 nan 0.000 0.420 183 K N 0.721 121.118 120.400 -0.006 0.000 2.097 183 K HA -0.266 4.054 4.320 -0.000 0.000 0.205 183 K C 2.193 178.794 176.600 0.001 0.000 1.050 183 K CA 1.429 57.708 56.287 -0.013 0.000 0.938 183 K CB 0.018 32.472 32.500 -0.077 0.000 0.718 183 K HN 0.083 nan 8.250 nan 0.000 0.442 184 Q N 0.997 120.819 119.800 0.036 0.000 2.045 184 Q HA -0.271 4.069 4.340 -0.000 0.000 0.206 184 Q C 2.082 178.063 176.000 -0.032 0.000 0.991 184 Q CA 2.236 58.059 55.803 0.033 0.000 0.851 184 Q CB -0.311 28.459 28.738 0.053 0.000 0.911 184 Q HN 0.291 nan 8.270 nan 0.000 0.418 185 Q N -0.291 119.441 119.800 -0.112 0.000 2.124 185 Q HA -0.093 4.246 4.340 -0.000 0.000 0.202 185 Q C 1.915 177.947 176.000 0.054 0.000 0.977 185 Q CA 1.664 57.350 55.803 -0.194 0.000 0.850 185 Q CB -0.306 28.038 28.738 -0.656 0.000 0.901 185 Q HN 0.570 nan 8.270 nan 0.000 0.429 186 L N -0.999 120.324 121.223 0.165 0.000 2.046 186 L HA -0.219 4.120 4.340 -0.000 0.000 0.208 186 L C 2.476 179.527 176.870 0.301 0.000 1.077 186 L CA 1.019 56.113 54.840 0.424 0.000 0.747 186 L CB -0.539 41.697 42.059 0.294 0.000 0.896 186 L HN 0.334 nan 8.230 nan 0.000 0.432 187 c N -0.246 118.409 118.600 0.091 0.000 2.422 187 c HA -0.114 4.456 4.570 -0.000 0.000 0.279 187 c C 2.732 176.861 174.090 0.064 0.000 1.305 187 c CA 0.410 56.755 56.329 0.027 0.000 1.757 187 c CB -0.774 41.725 42.510 -0.018 0.000 1.962 187 c HN 0.432 nan 8.230 nan 0.000 0.499 188 L N 0.582 121.843 121.223 0.064 0.000 2.072 188 L HA -0.085 4.255 4.340 -0.000 0.000 0.205 188 L C 2.158 179.066 176.870 0.063 0.000 1.079 188 L CA 1.400 56.262 54.840 0.037 0.000 0.752 188 L CB -0.632 41.424 42.059 -0.006 0.000 0.906 188 L HN 0.273 nan 8.230 nan 0.000 0.436 189 D N 0.170 120.643 120.400 0.121 0.000 2.234 189 D HA -0.051 4.589 4.640 -0.000 0.000 0.205 189 D C 2.235 178.575 176.300 0.065 0.000 0.962 189 D CA 1.081 55.091 54.000 0.018 0.000 0.855 189 D CB -0.055 40.680 40.800 -0.108 0.000 0.951 189 D HN 0.223 nan 8.370 nan 0.000 0.500 190 A N 0.928 123.982 122.820 0.390 0.000 1.915 190 A HA 0.006 4.326 4.320 -0.000 0.000 0.220 190 A C 1.707 179.476 177.584 0.308 0.000 1.198 190 A CA 2.531 54.889 52.037 0.535 0.000 0.647 190 A CB -1.010 18.177 19.000 0.313 0.000 0.825 190 A HN 0.441 nan 8.150 nan 0.000 0.456 191 G N -3.223 105.669 108.800 0.154 0.000 2.525 191 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.248 191 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.248 191 G C 0.744 175.705 174.900 0.101 0.000 1.238 191 G CA 0.791 45.952 45.100 0.103 0.000 0.926 191 G HN 0.763 nan 8.290 nan 0.000 0.574 192 T N 0.583 115.193 114.554 0.094 0.000 2.942 192 T HA 0.117 4.467 4.350 -0.000 0.000 0.265 192 T C 0.931 175.695 174.700 0.107 0.000 1.062 192 T CA 1.621 63.769 62.100 0.079 0.000 1.139 192 T CB -0.183 68.721 68.868 0.061 0.000 0.883 192 T HN 0.633 nan 8.240 nan 0.000 0.468 193 D N 2.142 122.643 120.400 0.168 0.000 2.402 193 D HA 0.113 4.753 4.640 -0.000 0.000 0.235 193 D C 0.883 177.384 176.300 0.334 0.000 1.226 193 D CA -0.306 53.834 54.000 0.233 0.000 0.918 193 D CB 0.214 41.165 40.800 0.251 0.000 1.043 193 D HN 0.434 nan 8.370 nan 0.000 0.506 194 R N 1.825 122.417 120.500 0.154 0.000 2.518 194 R HA 0.166 4.506 4.340 -0.000 0.000 0.419 194 R C -0.247 175.872 176.300 -0.301 0.000 0.902 194 R CA -0.457 55.563 56.100 -0.133 0.000 1.146 194 R CB 0.097 30.327 30.300 -0.117 0.000 1.652 194 R HN 0.017 nan 8.270 nan 0.000 0.555 195 D N 1.666 122.024 120.400 -0.069 0.000 2.219 195 D HA -0.138 4.502 4.640 -0.000 0.000 0.205 195 D C 1.564 177.812 176.300 -0.087 0.000 0.970 195 D CA 1.069 55.030 54.000 -0.065 0.000 0.851 195 D CB -0.107 40.708 40.800 0.025 0.000 0.943 195 D HN 0.507 nan 8.370 nan 0.000 0.488 196 W N 1.383 122.667 121.300 -0.027 0.000 2.421 196 W HA -0.036 4.624 4.660 -0.001 0.000 0.270 196 W C 1.391 177.870 176.519 -0.067 0.000 1.233 196 W CA 0.038 57.352 57.345 -0.051 0.000 1.226 196 W CB -1.166 28.259 29.460 -0.058 0.000 1.121 196 W HN -0.043 nan 8.180 nan 0.000 0.579 197 L N 1.088 121.773 121.223 -0.898 0.000 2.261 197 L HA -0.169 4.170 4.340 -0.000 0.000 0.216 197 L C 3.049 179.708 176.870 -0.352 0.000 1.114 197 L CA 1.483 55.847 54.840 -0.794 0.000 0.777 197 L CB -0.790 40.800 42.059 -0.783 0.000 0.910 197 L HN -0.006 nan 8.230 nan 0.000 0.440 198 R N 0.798 121.155 120.500 -0.239 0.000 2.096 198 R HA -0.175 4.165 4.340 -0.000 0.000 0.235 198 R C 2.070 178.282 176.300 -0.147 0.000 1.127 198 R CA 1.374 57.381 56.100 -0.155 0.000 0.968 198 R CB 0.024 30.260 30.300 -0.107 0.000 0.861 198 R HN 0.296 nan 8.270 nan 0.000 0.440 199 K N -0.088 120.238 120.400 -0.122 0.000 2.365 199 K HA 0.030 4.350 4.320 -0.000 0.000 0.199 199 K C 0.048 176.525 176.600 -0.204 0.000 1.045 199 K CA 0.334 56.533 56.287 -0.146 0.000 0.962 199 K CB 0.396 32.846 32.500 -0.084 0.000 0.759 199 K HN 0.013 nan 8.250 nan 0.000 0.469 200 V N 3.553 123.365 119.914 -0.170 0.000 2.432 200 V HA 0.126 4.246 4.120 -0.000 0.000 0.271 200 V C 0.099 176.057 176.094 -0.227 0.000 1.046 200 V CA -0.424 61.769 62.300 -0.179 0.000 0.945 200 V CB 0.783 32.544 31.823 -0.102 0.000 0.992 200 V HN 0.166 nan 8.190 nan 0.000 0.471 201 R N 5.172 125.490 120.500 -0.303 0.000 2.637 201 R HA 0.533 4.873 4.340 -0.000 0.000 0.291 201 R C -2.954 173.237 176.300 -0.181 0.000 0.963 201 R CA -2.458 53.499 56.100 -0.238 0.000 0.901 201 R CB 1.881 31.995 30.300 -0.311 0.000 1.160 201 R HN 0.337 nan 8.270 nan 0.000 0.457 202 P HA 0.278 nan 4.420 nan 0.000 0.279 202 P C -0.776 176.054 177.300 -0.784 0.000 1.239 202 P CA -0.303 62.340 63.100 -0.763 0.000 0.789 202 P CB 1.041 31.864 31.700 -1.462 0.000 0.933 203 W N 3.410 124.083 121.300 -1.046 0.000 3.153 203 W HA 0.306 4.966 4.660 -0.000 0.000 0.316 203 W C -1.341 174.891 176.519 -0.479 0.000 1.255 203 W CA -0.739 56.135 57.345 -0.784 0.000 1.192 203 W CB 0.985 30.180 29.460 -0.441 0.000 1.400 203 W HN 0.184 nan 8.180 nan 0.000 0.568 204 F N 3.223 122.952 119.950 -0.369 0.000 2.589 204 F HA 0.002 4.529 4.527 -0.000 0.000 0.352 204 F C 1.194 177.117 175.800 0.206 0.000 1.168 204 F CA 1.347 59.306 58.000 -0.069 0.000 1.353 204 F CB -0.019 38.889 39.000 -0.154 0.000 1.116 204 F HN 0.483 nan 8.300 nan 0.000 0.608 205 Q N -0.088 119.919 119.800 0.345 0.000 1.409 205 Q HA -0.343 3.996 4.340 -0.000 0.000 0.359 205 Q C 0.095 176.316 176.000 0.368 0.000 0.955 205 Q CA 1.755 57.745 55.803 0.310 0.000 0.718 205 Q CB -1.117 27.802 28.738 0.300 0.000 4.264 205 Q HN 0.796 nan 8.270 nan 0.000 0.586 206 H N -1.068 118.174 119.070 0.287 0.000 2.692 206 H HA -0.182 4.374 4.556 -0.000 0.000 0.316 206 H C 0.730 176.185 175.328 0.212 0.000 1.176 206 H CA 1.093 57.319 56.048 0.297 0.000 1.142 206 H CB -0.734 29.178 29.762 0.251 0.000 1.475 206 H HN 0.327 nan 8.280 nan 0.000 0.423 207 R N -0.522 120.120 120.500 0.236 0.000 2.189 207 R HA 0.334 4.673 4.340 -0.000 0.000 0.203 207 R C 1.975 178.319 176.300 0.073 0.000 1.012 207 R CA 0.976 57.164 56.100 0.148 0.000 1.015 207 R CB 0.538 30.908 30.300 0.117 0.000 0.938 207 R HN 0.371 nan 8.270 nan 0.000 0.472 208 A N -0.249 122.581 122.820 0.017 0.000 2.259 208 A HA 0.202 4.522 4.320 -0.000 0.000 0.213 208 A C 0.009 177.352 177.584 -0.402 0.000 1.209 208 A CA 0.052 51.922 52.037 -0.278 0.000 0.910 208 A CB 0.215 18.978 19.000 -0.394 0.000 0.946 208 A HN 0.179 nan 8.150 nan 0.000 0.497 212 V N 5.820 125.633 119.914 -0.168 0.000 2.439 212 V HA 0.478 4.598 4.120 -0.000 0.000 0.282 212 V C 0.254 176.130 176.094 -0.363 0.000 1.039 212 V CA -0.510 61.664 62.300 -0.209 0.000 0.913 212 V CB 1.415 33.144 31.823 -0.158 0.000 0.983 212 V HN 0.709 nan 8.190 nan 0.000 0.460 213 R N 4.621 124.939 120.500 -0.305 0.000 2.480 213 R HA 0.640 4.979 4.340 -0.000 0.000 0.306 213 R C -1.384 174.709 176.300 -0.345 0.000 0.958 213 R CA -0.660 55.248 56.100 -0.321 0.000 0.861 213 R CB 1.218 31.312 30.300 -0.344 0.000 1.171 213 R HN 0.710 nan 8.270 nan 0.000 0.445 214 L N 4.947 126.017 121.223 -0.255 0.000 2.357 214 L HA 0.493 4.833 4.340 -0.000 0.000 0.273 214 L C 0.680 177.511 176.870 -0.064 0.000 1.080 214 L CA -1.003 53.715 54.840 -0.204 0.000 0.803 214 L CB 1.179 43.135 42.059 -0.172 0.000 1.174 214 L HN 0.677 nan 8.230 nan 0.000 0.443 215 R N 0.756 121.214 120.500 -0.070 0.000 2.784 215 R HA 0.166 4.506 4.340 -0.000 0.000 0.266 215 R C -0.629 175.694 176.300 0.038 0.000 1.044 215 R CA -0.728 55.375 56.100 0.004 0.000 1.151 215 R CB -0.017 30.263 30.300 -0.033 0.000 1.037 215 R HN 0.441 nan 8.270 nan 0.000 0.478 216 c N 2.915 121.551 118.600 0.061 0.000 2.642 216 c HA 0.151 4.721 4.570 -0.000 0.000 0.420 216 c C -1.754 172.283 174.090 -0.088 0.000 1.349 216 c CA -0.634 55.676 56.329 -0.031 0.000 1.821 216 c CB -0.523 41.965 42.510 -0.038 0.000 2.637 216 c HN 0.635 nan 8.230 nan 0.000 0.605 217 P HA 0.124 nan 4.420 nan 0.000 0.268 217 P C 0.368 177.627 177.300 -0.070 0.000 1.204 217 P CA 0.345 63.341 63.100 -0.175 0.000 0.768 217 P CB 0.540 32.023 31.700 -0.362 0.000 0.842 218 A N 4.123 126.924 122.820 -0.032 0.000 1.884 218 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 218 A C 1.658 179.242 177.584 -0.000 0.000 1.197 218 A CA 2.304 54.335 52.037 -0.011 0.000 0.637 218 A CB -1.192 17.809 19.000 0.002 0.000 0.827 218 A HN 0.684 nan 8.150 nan 0.000 0.450 219 D N -0.771 119.640 120.400 0.017 0.000 2.349 219 D HA 0.050 4.690 4.640 -0.000 0.000 0.224 219 D C 0.116 176.433 176.300 0.029 0.000 1.029 219 D CA 0.441 54.457 54.000 0.027 0.000 0.879 219 D CB -0.335 40.489 40.800 0.041 0.000 0.906 219 D HN 0.163 nan 8.370 nan 0.000 0.528 220 S N 0.656 116.368 115.700 0.019 0.000 2.681 220 S HA 0.239 4.708 4.470 -0.000 0.000 0.313 220 S C 1.492 176.084 174.600 -0.013 0.000 1.137 220 S CA -0.531 57.677 58.200 0.014 0.000 1.045 220 S CB 0.128 63.326 63.200 -0.003 0.000 1.208 220 S HN 0.217 nan 8.310 nan 0.000 0.523 221 L N 2.290 123.509 121.223 -0.007 0.000 2.201 221 L HA 0.018 4.358 4.340 -0.000 0.000 0.212 221 L C 2.064 178.919 176.870 -0.026 0.000 1.105 221 L CA 1.054 55.885 54.840 -0.014 0.000 0.775 221 L CB -0.134 41.921 42.059 -0.007 0.000 0.913 221 L HN 0.519 nan 8.230 nan 0.000 0.440 222 E N -0.852 119.330 120.200 -0.030 0.000 2.437 222 E HA 0.008 4.358 4.350 -0.000 0.000 0.189 222 E C -0.051 176.505 176.600 -0.074 0.000 1.054 222 E CA -0.329 56.045 56.400 -0.043 0.000 0.874 222 E CB 0.313 29.993 29.700 -0.034 0.000 1.011 222 E HN 0.340 nan 8.360 nan 0.000 0.474 223 c N 1.143 119.692 118.600 -0.085 0.000 2.388 223 c HA 0.232 4.802 4.570 -0.000 0.000 0.362 223 c C 0.062 174.078 174.090 -0.123 0.000 1.266 223 c CA -0.371 55.873 56.329 -0.141 0.000 2.028 223 c CB -0.054 42.368 42.510 -0.146 0.000 2.440 223 c HN 0.268 nan 8.230 nan 0.000 0.547 224 E N 3.551 123.653 120.200 -0.164 0.000 2.129 224 E HA 0.272 4.621 4.350 -0.000 0.000 0.268 224 E C -0.794 175.786 176.600 -0.034 0.000 0.900 224 E CA -0.412 55.934 56.400 -0.090 0.000 0.755 224 E CB 0.995 30.648 29.700 -0.078 0.000 1.117 224 E HN 0.663 nan 8.360 nan 0.000 0.410 225 D N 2.130 122.556 120.400 0.043 0.000 2.354 225 D HA 0.140 4.780 4.640 -0.000 0.000 0.247 225 D C -0.178 176.205 176.300 0.138 0.000 1.138 225 D CA -0.050 54.037 54.000 0.145 0.000 0.958 225 D CB 1.074 41.919 40.800 0.076 0.000 1.144 225 D HN 0.336 nan 8.370 nan 0.000 0.458 226 Q N 0.295 120.176 119.800 0.135 0.000 2.204 226 Q HA 0.472 4.811 4.340 -0.000 0.000 0.254 226 Q C -1.987 174.020 176.000 0.012 0.000 0.981 226 Q CA -1.455 54.382 55.803 0.056 0.000 0.897 226 Q CB 1.023 29.760 28.738 -0.002 0.000 1.273 226 Q HN 0.194 nan 8.270 nan 0.000 0.464 227 P HA 0.150 nan 4.420 nan 0.000 0.276 227 P C -0.855 176.428 177.300 -0.028 0.000 1.261 227 P CA -0.448 62.646 63.100 -0.009 0.000 0.800 227 P CB 0.528 32.227 31.700 -0.003 0.000 1.066 228 L N 1.407 122.612 121.223 -0.030 0.000 2.473 228 L HA 0.236 4.576 4.340 -0.000 0.000 0.268 228 L C -1.767 175.076 176.870 -0.045 0.000 1.215 228 L CA -1.581 53.232 54.840 -0.045 0.000 0.823 228 L CB -0.445 41.592 42.059 -0.037 0.000 1.099 228 L HN 0.302 nan 8.230 nan 0.000 0.483 229 P HA 0.215 nan 4.420 nan 0.000 0.275 229 P C -2.503 174.774 177.300 -0.037 0.000 1.266 229 P CA -1.048 62.017 63.100 -0.058 0.000 0.793 229 P CB -0.241 31.402 31.700 -0.095 0.000 1.074 230 P HA 0.043 nan 4.420 nan 0.000 0.268 230 P C -0.177 177.106 177.300 -0.028 0.000 1.205 230 P CA 0.130 63.221 63.100 -0.015 0.000 0.771 230 P CB 0.108 31.808 31.700 0.001 0.000 0.858 231 S N 1.786 117.472 115.700 -0.023 0.000 2.569 231 S HA 0.454 4.923 4.470 -0.000 0.000 0.274 231 S C 0.734 175.314 174.600 -0.034 0.000 1.353 231 S CA 0.181 58.364 58.200 -0.028 0.000 1.023 231 S CB -0.331 62.857 63.200 -0.020 0.000 0.876 231 S HN 0.991 nan 8.310 nan 0.000 0.540 232 G N 1.740 110.515 108.800 -0.041 0.000 2.728 232 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.294 232 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.294 232 G C -0.174 174.679 174.900 -0.077 0.000 1.342 232 G CA 0.165 45.235 45.100 -0.050 0.000 0.866 232 G HN 1.061 nan 8.290 nan 0.000 0.534 233 D N -0.823 119.520 120.400 -0.095 0.000 2.317 233 D HA 0.343 4.982 4.640 -0.000 0.000 0.211 233 D C 2.026 178.250 176.300 -0.126 0.000 0.966 233 D CA 1.514 55.425 54.000 -0.147 0.000 0.876 233 D CB -0.437 40.260 40.800 -0.171 0.000 0.927 233 D HN 2.279 nan 8.370 nan 0.000 0.519 234 G N -0.584 108.171 108.800 -0.075 0.000 2.153 234 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.252 234 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.252 234 G C 0.911 175.794 174.900 -0.029 0.000 0.994 234 G CA 0.313 45.386 45.100 -0.045 0.000 0.698 234 G HN 0.457 nan 8.290 nan 0.000 0.521 235 c N 0.482 119.060 118.600 -0.037 0.000 2.626 235 c HA 0.515 5.084 4.570 -0.000 0.000 0.266 235 c C 2.360 176.463 174.090 0.021 0.000 1.317 235 c CA 0.321 56.642 56.329 -0.013 0.000 1.716 235 c CB -1.055 41.432 42.510 -0.038 0.000 1.819 235 c HN 0.856 nan 8.230 nan 0.000 0.578 236 G N 0.424 109.235 108.800 0.019 0.000 3.137 236 G HA2 0.421 4.381 3.960 -0.000 0.000 0.163 236 G HA3 0.421 4.381 3.960 -0.000 0.000 0.163 236 G C 1.543 176.476 174.900 0.055 0.000 1.602 236 G CA 0.602 45.720 45.100 0.030 0.000 1.067 236 G HN 0.322 nan 8.290 nan 0.000 0.568 237 A N -0.407 122.439 122.820 0.042 0.000 1.881 237 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 237 A C 2.151 179.774 177.584 0.066 0.000 1.215 237 A CA 2.568 54.633 52.037 0.046 0.000 0.648 237 A CB -0.986 18.029 19.000 0.025 0.000 0.832 237 A HN 0.671 nan 8.150 nan 0.000 0.455 238 E N -0.885 119.355 120.200 0.067 0.000 2.070 238 E HA -0.244 4.106 4.350 -0.000 0.000 0.197 238 E C 1.954 178.677 176.600 0.205 0.000 1.004 238 E CA 1.723 58.185 56.400 0.103 0.000 0.805 238 E CB -0.215 29.545 29.700 0.100 0.000 0.744 238 E HN 0.476 nan 8.360 nan 0.000 0.451 239 L N 1.126 122.457 121.223 0.179 0.000 2.044 239 L HA -0.166 4.174 4.340 -0.000 0.000 0.205 239 L C 2.266 179.312 176.870 0.294 0.000 1.075 239 L CA 1.633 56.605 54.840 0.219 0.000 0.747 239 L CB -0.502 41.638 42.059 0.135 0.000 0.903 239 L HN 0.063 nan 8.230 nan 0.000 0.435 240 Q N -0.356 119.608 119.800 0.274 0.000 2.234 240 Q HA -0.164 4.176 4.340 -0.000 0.000 0.206 240 Q C 2.480 178.650 176.000 0.283 0.000 0.980 240 Q CA 1.501 57.517 55.803 0.355 0.000 0.869 240 Q CB -0.959 27.892 28.738 0.188 0.000 0.912 240 Q HN 0.756 nan 8.270 nan 0.000 0.436 241 S N -1.313 114.463 115.700 0.127 0.000 2.453 241 S HA -0.128 4.342 4.470 -0.000 0.000 0.231 241 S C 1.295 175.804 174.600 -0.152 0.000 1.005 241 S CA 0.157 58.345 58.200 -0.020 0.000 0.949 241 S CB -0.384 62.755 63.200 -0.102 0.000 0.774 241 S HN 0.452 nan 8.310 nan 0.000 0.510 242 W N 0.774 121.896 121.300 -0.295 0.000 2.961 242 W HA 0.331 4.991 4.660 -0.000 0.000 0.240 242 W C -0.084 176.023 176.519 -0.686 0.000 1.305 242 W CA -0.433 56.580 57.345 -0.553 0.000 1.465 242 W CB -0.282 28.723 29.460 -0.758 0.000 1.135 242 W HN 0.259 nan 8.180 nan 0.000 0.688 243 F N 0.629 120.646 119.950 0.110 0.000 2.942 243 F HA 0.336 4.863 4.527 -0.000 0.000 0.324 243 F C 0.336 176.150 175.800 0.023 0.000 1.265 243 F CA -0.275 57.767 58.000 0.069 0.000 1.255 243 F CB -0.173 38.864 39.000 0.063 0.000 1.048 243 F HN -0.302 nan 8.300 nan 0.000 0.512 261 L N 2.148 123.368 121.223 -0.005 0.000 2.357 261 L HA 0.592 4.932 4.340 -0.000 0.000 0.273 261 L C -2.224 174.637 176.870 -0.015 0.000 1.080 261 L CA -1.857 52.972 54.840 -0.019 0.000 0.803 261 L CB 0.363 42.435 42.059 0.021 0.000 1.174 261 L HN 0.262 nan 8.230 nan 0.000 0.443 262 P HA 0.072 nan 4.420 nan 0.000 0.264 262 P C -2.109 175.191 177.300 -0.001 0.000 1.183 262 P CA -0.674 62.408 63.100 -0.030 0.000 0.763 262 P CB 0.091 31.757 31.700 -0.056 0.000 0.807 263 P HA -0.208 nan 4.420 nan 0.000 0.216 263 P C 1.500 178.813 177.300 0.021 0.000 1.154 263 P CA 1.695 64.800 63.100 0.010 0.000 0.865 263 P CB -0.028 31.673 31.700 0.001 0.000 0.789 264 S N -1.340 114.370 115.700 0.017 0.000 2.356 264 S HA -0.178 4.292 4.470 -0.000 0.000 0.223 264 S C 1.982 176.624 174.600 0.070 0.000 1.032 264 S CA 1.535 59.752 58.200 0.029 0.000 1.005 264 S CB -1.216 61.993 63.200 0.016 0.000 0.867 264 S HN 0.244 nan 8.310 nan 0.000 0.449 265 C N 0.979 120.332 119.300 0.088 0.000 2.429 265 C HA -0.042 4.418 4.460 -0.000 0.000 0.277 265 C C 2.765 177.927 174.990 0.287 0.000 1.262 265 C CA 0.732 59.883 59.018 0.220 0.000 1.733 265 C CB -1.360 26.423 27.740 0.072 0.000 2.010 265 C HN 0.551 nan 8.230 nan 0.000 0.483 266 Q N 1.728 121.624 119.800 0.161 0.000 2.124 266 Q HA -0.053 4.287 4.340 -0.000 0.000 0.202 266 Q C 2.211 178.244 176.000 0.055 0.000 0.977 266 Q CA 2.149 58.025 55.803 0.122 0.000 0.850 266 Q CB -0.532 28.246 28.738 0.066 0.000 0.901 266 Q HN 0.619 nan 8.270 nan 0.000 0.429 267 A N -0.012 122.832 122.820 0.040 0.000 1.933 267 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 267 A C 2.066 179.635 177.584 -0.026 0.000 1.175 267 A CA 1.384 53.419 52.037 -0.002 0.000 0.628 267 A CB -0.716 18.286 19.000 0.004 0.000 0.814 267 A HN 0.455 nan 8.150 nan 0.000 0.444 268 L N -0.826 120.403 121.223 0.010 0.000 2.141 268 L HA -0.159 4.180 4.340 -0.000 0.000 0.209 268 L C 2.492 179.276 176.870 -0.142 0.000 1.094 268 L CA 0.814 55.629 54.840 -0.042 0.000 0.763 268 L CB -0.484 41.582 42.059 0.011 0.000 0.908 268 L HN 0.378 nan 8.230 nan 0.000 0.437 269 L N -0.722 120.415 121.223 -0.143 0.000 2.023 269 L HA -0.166 4.174 4.340 -0.000 0.000 0.205 269 L C 2.250 178.967 176.870 -0.256 0.000 1.073 269 L CA 1.007 55.722 54.840 -0.209 0.000 0.745 269 L CB -0.611 41.371 42.059 -0.128 0.000 0.900 269 L HN 0.201 nan 8.230 nan 0.000 0.435 270 D N 0.267 120.544 120.400 -0.205 0.000 2.149 270 D HA -0.187 4.453 4.640 -0.000 0.000 0.198 270 D C 1.804 177.836 176.300 -0.446 0.000 0.990 270 D CA 1.231 55.070 54.000 -0.268 0.000 0.839 270 D CB -0.080 40.638 40.800 -0.136 0.000 0.948 270 D HN 0.450 nan 8.370 nan 0.000 0.460 271 E N -0.242 119.767 120.200 -0.318 0.000 2.479 271 E HA -0.027 4.323 4.350 -0.000 0.000 0.193 271 E C -0.210 176.271 176.600 -0.199 0.000 1.049 271 E CA -0.028 56.224 56.400 -0.247 0.000 0.870 271 E CB 0.133 29.773 29.700 -0.100 0.000 0.944 271 E HN 0.400 nan 8.360 nan 0.000 0.492 272 H N -0.966 118.062 119.070 -0.070 0.000 2.839 272 H HA -0.106 4.449 4.556 -0.000 0.000 0.298 272 H C 0.975 176.250 175.328 -0.088 0.000 1.224 272 H CA 0.584 56.581 56.048 -0.085 0.000 1.144 272 H CB -2.188 27.536 29.762 -0.064 0.000 1.372 272 H HN 0.083 nan 8.280 nan 0.000 0.408 273 V N -0.292 119.599 119.914 -0.039 0.000 3.235 273 V HA 0.024 4.144 4.120 -0.000 0.000 0.259 273 V C 1.899 177.940 176.094 -0.087 0.000 1.133 273 V CA 1.014 63.286 62.300 -0.046 0.000 1.128 273 V CB 0.179 31.974 31.823 -0.047 0.000 0.757 273 V HN 0.228 nan 8.190 nan 0.000 0.469 274 I N 0.000 120.477 120.570 -0.155 0.000 2.984 274 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 274 I CA 0.000 61.158 61.300 -0.236 0.000 1.566 274 I CB 0.000 37.706 38.000 -0.489 0.000 1.214 274 I HN 0.000 nan 8.210 nan 0.000 0.494