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_B 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 XLPPSCQALL 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 0.000 177.620 177.584 0.059 0.000 1.274 20 A CA 0.000 52.068 52.037 0.052 0.000 0.836 20 A CB 0.000 19.029 19.000 0.049 0.000 0.831 21 T N -1.600 113.013 114.554 0.099 0.000 2.882 21 T HA 0.501 4.849 4.350 -0.003 0.000 0.287 21 T C -1.551 173.176 174.700 0.044 0.000 1.014 21 T CA -0.853 61.319 62.100 0.120 0.000 1.049 21 T CB 1.184 70.230 68.868 0.296 0.000 1.001 21 T HN -0.075 nan 8.240 nan 0.000 0.525 22 P HA -0.013 nan 4.420 nan 0.000 0.218 22 P C 0.742 177.903 177.300 -0.231 0.000 1.148 22 P CA 1.032 63.989 63.100 -0.238 0.000 0.822 22 P CB -0.104 31.338 31.700 -0.429 0.000 0.784 23 W N 0.066 121.366 121.300 -0.001 0.000 2.363 23 W HA -0.109 4.550 4.660 -0.003 0.000 0.296 23 W C 2.094 178.616 176.519 0.005 0.000 1.212 23 W CA 0.816 58.160 57.345 -0.002 0.000 1.260 23 W CB -1.262 28.205 29.460 0.012 0.000 1.131 23 W HN 0.065 nan 8.180 nan 0.000 0.530 24 Q N 0.053 119.987 119.800 0.224 0.000 2.403 24 Q HA 0.030 4.368 4.340 -0.003 0.000 0.203 24 Q C 1.620 177.658 176.000 0.064 0.000 0.932 24 Q CA 0.620 56.509 55.803 0.143 0.000 0.945 24 Q CB 0.045 28.866 28.738 0.139 0.000 1.045 24 Q HN 0.344 nan 8.270 nan 0.000 0.511 25 K N 0.055 120.470 120.400 0.025 0.000 2.399 25 K HA 0.205 4.523 4.320 -0.003 0.000 0.196 25 K C 0.672 177.250 176.600 -0.037 0.000 1.117 25 K CA -0.181 56.100 56.287 -0.010 0.000 0.965 25 K CB 0.777 33.263 32.500 -0.024 0.000 0.983 25 K HN 0.140 nan 8.250 nan 0.000 0.531 26 I N 2.409 122.942 120.570 -0.062 0.000 2.813 26 I HA -0.120 4.048 4.170 -0.003 0.000 0.287 26 I C 0.935 176.986 176.117 -0.111 0.000 1.196 26 I CA 0.849 62.092 61.300 -0.094 0.000 1.421 26 I CB 1.084 39.011 38.000 -0.122 0.000 1.365 26 I HN 0.214 nan 8.210 nan 0.000 0.591 27 T N 3.077 117.562 114.554 -0.115 0.000 3.003 27 T HA 0.277 4.625 4.350 -0.003 0.000 0.261 27 T C 0.482 175.064 174.700 -0.197 0.000 1.003 27 T CA -0.297 61.727 62.100 -0.127 0.000 0.917 27 T CB 0.293 69.139 68.868 -0.037 0.000 1.084 27 T HN 0.595 nan 8.240 nan 0.000 0.522 28 Q N 1.775 121.463 119.800 -0.187 0.000 2.365 28 Q HA 0.482 4.820 4.340 -0.003 0.000 0.269 28 Q C -3.000 172.873 176.000 -0.212 0.000 1.061 28 Q CA -2.221 53.479 55.803 -0.172 0.000 0.816 28 Q CB 2.342 31.039 28.738 -0.068 0.000 1.325 28 Q HN 0.163 nan 8.270 nan 0.000 0.446 29 P HA 0.045 nan 4.420 nan 0.000 0.272 29 P C -0.526 176.736 177.300 -0.064 0.000 1.223 29 P CA -0.322 62.691 63.100 -0.144 0.000 0.784 29 P CB 0.543 32.206 31.700 -0.060 0.000 0.923 30 V N 4.837 124.729 119.914 -0.036 0.000 2.446 30 V HA 0.115 4.233 4.120 -0.003 0.000 0.276 30 V C -1.623 174.469 176.094 -0.002 0.000 1.030 30 V CA -1.190 61.100 62.300 -0.017 0.000 1.033 30 V CB -0.121 31.705 31.823 0.005 0.000 0.993 30 V HN 0.603 nan 8.190 nan 0.000 0.477 31 P HA 0.406 nan 4.420 nan 0.000 0.268 31 P C 0.191 177.495 177.300 0.007 0.000 1.204 31 P CA 0.620 63.722 63.100 0.004 0.000 0.768 31 P CB 1.360 33.061 31.700 0.003 0.000 0.842 32 G N 1.353 110.159 108.800 0.009 0.000 2.333 32 G HA2 0.204 4.162 3.960 -0.003 0.000 0.288 32 G HA3 0.204 4.162 3.960 -0.003 0.000 0.288 32 G C -1.340 173.564 174.900 0.007 0.000 1.286 32 G CA -0.599 44.506 45.100 0.010 0.000 0.865 32 G HN 0.380 nan 8.290 nan 0.000 0.506 33 S N 0.190 115.896 115.700 0.009 0.000 2.545 33 S HA 0.579 5.047 4.470 -0.003 0.000 0.275 33 S C 0.820 175.423 174.600 0.004 0.000 1.299 33 S CA 0.309 58.513 58.200 0.007 0.000 1.048 33 S CB 1.239 64.447 63.200 0.014 0.000 0.938 33 S HN 1.661 nan 8.310 nan 0.000 0.496 34 A N 4.107 126.912 122.820 -0.025 0.000 2.553 34 A HA 0.189 4.507 4.320 -0.003 0.000 0.258 34 A C 0.198 177.809 177.584 0.046 0.000 1.069 34 A CA 0.278 52.279 52.037 -0.062 0.000 0.767 34 A CB -0.045 18.791 19.000 -0.273 0.000 0.997 34 A HN 0.653 nan 8.150 nan 0.000 0.512 35 Q N 2.114 121.965 119.800 0.085 0.000 2.309 35 Q HA 0.279 4.617 4.340 -0.003 0.000 0.254 35 Q C -1.066 174.996 176.000 0.103 0.000 0.938 35 Q CA -0.209 55.659 55.803 0.107 0.000 0.789 35 Q CB 1.997 30.768 28.738 0.054 0.000 1.313 35 Q HN 0.667 nan 8.270 nan 0.000 0.438 36 S N 2.935 118.699 115.700 0.106 0.000 2.523 36 S HA 0.562 5.030 4.470 -0.003 0.000 0.275 36 S C 0.170 174.738 174.600 -0.054 0.000 1.281 36 S CA -0.238 57.970 58.200 0.014 0.000 1.050 36 S CB 0.349 63.517 63.200 -0.053 0.000 0.937 36 S HN 0.375 nan 8.310 nan 0.000 0.492 37 I N 2.935 123.458 120.570 -0.078 0.000 2.447 37 I HA 0.629 4.797 4.170 -0.003 0.000 0.287 37 I C 0.613 176.643 176.117 -0.145 0.000 1.023 37 I CA -0.135 61.110 61.300 -0.092 0.000 1.083 37 I CB 1.492 39.462 38.000 -0.049 0.000 1.245 37 I HN 0.869 nan 8.210 nan 0.000 0.434 38 G N 4.691 113.396 108.800 -0.158 0.000 2.482 38 G HA2 -0.124 3.834 3.960 -0.003 0.000 0.214 38 G HA3 -0.124 3.834 3.960 -0.003 0.000 0.214 38 G C -0.473 174.264 174.900 -0.273 0.000 1.271 38 G CA -0.199 44.792 45.100 -0.182 0.000 0.944 38 G HN 0.908 nan 8.290 nan 0.000 0.568 39 S N -0.986 114.548 115.700 -0.278 0.000 2.704 39 S HA 0.748 5.216 4.470 -0.003 0.000 0.305 39 S C 1.007 175.384 174.600 -0.372 0.000 1.107 39 S CA 0.237 58.205 58.200 -0.387 0.000 0.993 39 S CB 1.560 64.647 63.200 -0.188 0.000 1.110 39 S HN 0.957 nan 8.310 nan 0.000 0.534 40 F N 1.122 121.018 119.950 -0.089 0.000 2.154 40 F HA -0.038 4.487 4.527 -0.003 0.000 0.301 40 F C 2.357 178.086 175.800 -0.118 0.000 1.087 40 F CA 1.307 59.248 58.000 -0.098 0.000 1.274 40 F CB -0.612 38.340 39.000 -0.080 0.000 1.009 40 F HN 0.507 nan 8.300 nan 0.000 0.485 41 S N -0.996 114.726 115.700 0.037 0.000 2.575 41 S HA 0.143 4.611 4.470 -0.003 0.000 0.237 41 S C -0.082 174.472 174.600 -0.076 0.000 0.975 41 S CA -0.112 58.071 58.200 -0.028 0.000 0.960 41 S CB -0.427 62.763 63.200 -0.018 0.000 0.822 41 S HN 0.347 nan 8.310 nan 0.000 0.472 42 N N 0.504 119.132 118.700 -0.119 0.000 3.547 42 N HA 0.401 5.139 4.740 -0.003 0.000 0.203 42 N C -0.458 174.937 175.510 -0.192 0.000 1.410 42 N CA 0.314 53.275 53.050 -0.148 0.000 0.811 42 N CB 0.298 38.724 38.487 -0.102 0.000 1.665 42 N HN 0.245 nan 8.380 nan 0.000 0.686 43 G N 0.233 108.876 108.800 -0.263 0.000 2.348 43 G HA2 0.544 4.502 3.960 -0.003 0.000 0.296 43 G HA3 0.544 4.502 3.960 -0.003 0.000 0.296 43 G C -1.073 173.597 174.900 -0.384 0.000 1.258 43 G CA 0.058 44.991 45.100 -0.278 0.000 0.868 43 G HN 1.318 nan 8.290 nan 0.000 0.488 44 C N -1.550 117.579 119.300 -0.284 0.000 3.293 44 C HA 0.907 5.365 4.460 -0.003 0.000 0.362 44 C C -1.220 173.720 174.990 -0.082 0.000 1.539 44 C CA -0.883 57.978 59.018 -0.262 0.000 1.201 44 C CB 1.016 28.552 27.740 -0.340 0.000 1.770 44 C HN 1.552 nan 8.230 nan 0.000 0.440 45 I N 1.034 121.611 120.570 0.013 0.000 2.644 45 I HA 0.687 4.855 4.170 -0.003 0.000 0.291 45 I C -1.403 174.764 176.117 0.083 0.000 1.180 45 I CA -0.523 60.808 61.300 0.052 0.000 1.040 45 I CB 1.997 40.040 38.000 0.072 0.000 1.255 45 I HN 0.738 nan 8.210 nan 0.000 0.422 46 V N 6.448 126.403 119.914 0.069 0.000 2.483 46 V HA 0.619 4.737 4.120 -0.003 0.000 0.295 46 V C 0.887 177.005 176.094 0.039 0.000 1.035 46 V CA 0.531 62.867 62.300 0.059 0.000 0.896 46 V CB 1.264 33.118 31.823 0.051 0.000 0.986 46 V HN 1.079 nan 8.190 nan 0.000 0.447 47 G N 3.872 112.689 108.800 0.028 0.000 2.246 47 G HA2 -0.068 3.891 3.960 -0.003 0.000 0.273 47 G HA3 -0.068 3.891 3.960 -0.003 0.000 0.273 47 G C 0.368 175.276 174.900 0.013 0.000 1.055 47 G CA 0.104 45.213 45.100 0.014 0.000 0.851 47 G HN 1.517 nan 8.290 nan 0.000 0.500 48 A N -0.421 122.424 122.820 0.042 0.000 2.483 48 A HA 0.494 4.812 4.320 -0.003 0.000 0.238 48 A C 0.622 178.270 177.584 0.107 0.000 1.070 48 A CA 0.775 52.859 52.037 0.079 0.000 0.770 48 A CB 0.433 19.509 19.000 0.127 0.000 1.008 48 A HN 0.544 nan 8.150 nan 0.000 0.497 49 D N 0.010 120.470 120.400 0.100 0.000 2.340 49 D HA 0.541 5.179 4.640 -0.003 0.000 0.251 49 D C -0.376 176.038 176.300 0.189 0.000 1.080 49 D CA 0.226 54.291 54.000 0.108 0.000 0.971 49 D CB 1.036 41.862 40.800 0.043 0.000 1.137 49 D HN 0.382 nan 8.370 nan 0.000 0.475 50 T N 2.072 116.723 114.554 0.161 0.000 2.792 50 T HA 0.311 4.659 4.350 -0.003 0.000 0.280 50 T C -0.238 174.504 174.700 0.070 0.000 0.990 50 T CA -0.628 61.532 62.100 0.100 0.000 0.960 50 T CB 0.896 69.856 68.868 0.153 0.000 0.939 50 T HN 0.257 nan 8.240 nan 0.000 0.439 51 L N 6.210 127.462 121.223 0.049 0.000 2.477 51 L HA 0.307 4.645 4.340 -0.003 0.000 0.272 51 L C -2.261 174.648 176.870 0.065 0.000 1.157 51 L CA -1.288 53.585 54.840 0.055 0.000 0.889 51 L CB -0.057 42.008 42.059 0.009 0.000 1.158 51 L HN 0.361 nan 8.230 nan 0.000 0.473 52 P HA -0.000 nan 4.420 nan 0.000 0.265 52 P C 0.706 178.025 177.300 0.032 0.000 1.193 52 P CA -0.089 63.045 63.100 0.057 0.000 0.765 52 P CB 0.506 32.244 31.700 0.065 0.000 0.823 53 I N 0.522 121.046 120.570 -0.076 0.000 2.286 53 I HA -0.086 4.082 4.170 -0.003 0.000 0.245 53 I C 0.953 176.989 176.117 -0.134 0.000 1.104 53 I CA 1.557 62.776 61.300 -0.135 0.000 1.397 53 I CB -0.738 37.144 38.000 -0.197 0.000 1.072 53 I HN 0.389 nan 8.210 nan 0.000 0.417 54 Q N 1.411 121.124 119.800 -0.145 0.000 2.274 54 Q HA 0.435 4.773 4.340 -0.003 0.000 0.256 54 Q C -0.247 175.578 176.000 -0.293 0.000 0.927 54 Q CA 0.022 55.709 55.803 -0.192 0.000 0.939 54 Q CB 2.400 31.057 28.738 -0.136 0.000 1.201 54 Q HN 0.146 nan 8.270 nan 0.000 0.426 55 S N 1.147 116.586 115.700 -0.434 0.000 2.565 55 S HA 0.278 4.746 4.470 -0.003 0.000 0.269 55 S C -0.122 174.164 174.600 -0.522 0.000 1.153 55 S CA -0.453 57.390 58.200 -0.596 0.000 0.835 55 S CB 1.273 63.726 63.200 -1.246 0.000 1.122 55 S HN 0.473 nan 8.310 nan 0.000 0.462 56 E N 0.915 120.768 120.200 -0.578 0.000 2.447 56 E HA 0.107 4.455 4.350 -0.003 0.000 0.195 56 E C 0.457 176.788 176.600 -0.447 0.000 1.028 56 E CA 0.675 56.771 56.400 -0.507 0.000 0.876 56 E CB -0.001 29.389 29.700 -0.516 0.000 0.885 56 E HN 0.758 nan 8.360 nan 0.000 0.500 57 H N -1.819 117.123 119.070 -0.213 0.000 2.874 57 H HA 0.106 4.660 4.556 -0.003 0.000 0.264 57 H C -0.189 175.111 175.328 -0.047 0.000 1.007 57 H CA -0.158 55.827 56.048 -0.105 0.000 1.207 57 H CB 0.575 30.319 29.762 -0.030 0.000 1.487 57 H HN 0.045 nan 8.280 nan 0.000 0.505 58 Y N -1.305 118.979 120.300 -0.027 0.000 2.670 58 Y HA 0.583 5.132 4.550 -0.003 0.000 0.334 58 Y C -1.825 174.013 175.900 -0.104 0.000 1.185 58 Y CA -1.575 56.482 58.100 -0.072 0.000 1.053 58 Y CB 1.325 39.745 38.460 -0.066 0.000 1.298 58 Y HN -0.181 nan 8.280 nan 0.000 0.459 59 Q N 1.185 121.069 119.800 0.139 0.000 2.423 59 Q HA 0.759 5.097 4.340 -0.003 0.000 0.278 59 Q C -1.272 174.772 176.000 0.073 0.000 1.097 59 Q CA -1.297 54.527 55.803 0.035 0.000 0.809 59 Q CB 3.533 32.221 28.738 -0.083 0.000 1.391 59 Q HN 0.658 nan 8.270 nan 0.000 0.428 63 T N -2.155 112.414 114.554 0.025 0.000 2.977 63 T HA -0.163 4.185 4.350 -0.003 0.000 0.271 63 T C 1.449 176.255 174.700 0.177 0.000 1.105 63 T CA 1.579 63.735 62.100 0.093 0.000 1.116 63 T CB -0.168 68.638 68.868 -0.104 0.000 0.878 63 T HN 0.387 nan 8.240 nan 0.000 0.509 64 D N 1.312 121.765 120.400 0.088 0.000 2.350 64 D HA -0.160 4.478 4.640 -0.003 0.000 0.216 64 D C 1.781 178.126 176.300 0.074 0.000 0.968 64 D CA 0.583 54.632 54.000 0.081 0.000 0.894 64 D CB -0.308 40.517 40.800 0.041 0.000 0.909 64 D HN 0.491 nan 8.370 nan 0.000 0.520 65 Q N -0.024 119.812 119.800 0.060 0.000 2.389 65 Q HA 0.096 4.434 4.340 -0.003 0.000 0.204 65 Q C 0.065 176.094 176.000 0.048 0.000 0.944 65 Q CA -0.108 55.699 55.803 0.008 0.000 0.908 65 Q CB 0.228 28.917 28.738 -0.081 0.000 1.002 65 Q HN 0.191 nan 8.270 nan 0.000 0.493 66 R N 0.546 121.135 120.500 0.148 0.000 3.152 66 R HA -0.172 4.166 4.340 -0.003 0.000 0.252 66 R C -0.546 175.811 176.300 0.094 0.000 0.930 66 R CA 0.351 56.526 56.100 0.125 0.000 0.642 66 R CB -1.175 29.213 30.300 0.147 0.000 1.205 66 R HN 0.250 nan 8.270 nan 0.000 0.452 67 R N 0.982 121.516 120.500 0.057 0.000 2.698 67 R HA 0.081 4.419 4.340 -0.003 0.000 0.422 67 R C -0.425 175.944 176.300 0.115 0.000 1.073 67 R CA -0.113 56.056 56.100 0.116 0.000 1.054 67 R CB 0.465 30.743 30.300 -0.036 0.000 1.373 67 R HN 0.404 nan 8.270 nan 0.000 0.593 68 Y N -1.611 118.630 120.300 -0.097 0.000 2.781 68 Y HA 0.498 5.046 4.550 -0.003 0.000 0.326 68 Y C -0.562 175.045 175.900 -0.488 0.000 1.019 68 Y CA -1.263 56.674 58.100 -0.272 0.000 1.372 68 Y CB -0.235 38.035 38.460 -0.317 0.000 1.260 68 Y HN -0.213 nan 8.280 nan 0.000 0.546 69 F N 0.565 120.519 119.950 0.006 0.000 2.575 69 F HA 0.933 5.458 4.527 -0.003 0.000 0.330 69 F C 0.735 176.587 175.800 0.086 0.000 1.056 69 F CA -0.762 57.252 58.000 0.023 0.000 0.964 69 F CB 2.119 41.092 39.000 -0.045 0.000 1.258 69 F HN 0.256 nan 8.300 nan 0.000 0.484 70 G N -0.630 108.329 108.800 0.264 0.000 2.320 70 G HA2 0.154 4.112 3.960 -0.003 0.000 0.296 70 G HA3 0.154 4.112 3.960 -0.003 0.000 0.296 70 G C -2.138 172.864 174.900 0.170 0.000 1.306 70 G CA -0.979 44.245 45.100 0.206 0.000 0.836 70 G HN 0.775 nan 8.290 nan 0.000 0.517 71 H N 0.834 119.960 119.070 0.093 0.000 2.732 71 H HA 0.239 4.793 4.556 -0.003 0.000 0.351 71 H C -1.414 173.958 175.328 0.074 0.000 1.090 71 H CA -0.798 55.293 56.048 0.073 0.000 1.431 71 H CB 1.834 31.627 29.762 0.051 0.000 1.447 71 H HN 0.052 nan 8.280 nan 0.000 0.582 72 P HA -0.191 nan 4.420 nan 0.000 0.218 72 P C 0.871 178.279 177.300 0.180 0.000 1.154 72 P CA 1.674 64.744 63.100 -0.049 0.000 0.872 72 P CB 0.330 31.928 31.700 -0.170 0.000 0.790 73 D N -1.422 119.272 120.400 0.490 0.000 2.123 73 D HA -0.144 4.494 4.640 -0.003 0.000 0.196 73 D C 1.808 178.244 176.300 0.227 0.000 0.992 73 D CA 0.862 55.049 54.000 0.311 0.000 0.833 73 D CB -0.905 40.014 40.800 0.198 0.000 0.954 73 D HN 0.042 nan 8.370 nan 0.000 0.455 74 L N 0.526 121.886 121.223 0.230 0.000 2.017 74 L HA -0.049 4.289 4.340 -0.003 0.000 0.208 74 L C 0.975 177.955 176.870 0.183 0.000 1.073 74 L CA 1.013 55.968 54.840 0.192 0.000 0.745 74 L CB -0.385 41.770 42.059 0.160 0.000 0.894 74 L HN -0.183 nan 8.230 nan 0.000 0.432 78 I N 1.654 122.069 120.570 -0.259 0.000 2.252 78 I HA -0.238 3.930 4.170 -0.003 0.000 0.245 78 I C 2.042 177.974 176.117 -0.309 0.000 1.102 78 I CA 1.898 62.947 61.300 -0.419 0.000 1.385 78 I CB -0.430 37.362 38.000 -0.347 0.000 1.064 78 I HN 0.334 nan 8.210 nan 0.000 0.414 79 Q N 0.151 119.874 119.800 -0.128 0.000 2.124 79 Q HA -0.233 4.105 4.340 -0.003 0.000 0.202 79 Q C 2.323 178.310 176.000 -0.021 0.000 0.977 79 Q CA 1.413 57.242 55.803 0.043 0.000 0.850 79 Q CB -0.212 28.587 28.738 0.102 0.000 0.901 79 Q HN 0.385 nan 8.270 nan 0.000 0.429 80 R N 0.332 120.770 120.500 -0.103 0.000 2.075 80 R HA -0.132 4.207 4.340 -0.003 0.000 0.232 80 R C 2.110 178.287 176.300 -0.206 0.000 1.126 80 R CA 0.839 56.868 56.100 -0.118 0.000 0.963 80 R CB -0.109 30.149 30.300 -0.069 0.000 0.858 80 R HN 0.208 nan 8.270 nan 0.000 0.435 81 L N 0.241 121.236 121.223 -0.380 0.000 2.072 81 L HA -0.003 4.335 4.340 -0.003 0.000 0.205 81 L C 1.898 178.622 176.870 -0.244 0.000 1.079 81 L CA 1.748 56.350 54.840 -0.397 0.000 0.752 81 L CB -0.239 41.372 42.059 -0.747 0.000 0.906 81 L HN 0.063 nan 8.230 nan 0.000 0.436 82 S N -1.361 114.230 115.700 -0.180 0.000 2.402 82 S HA -0.159 4.309 4.470 -0.003 0.000 0.229 82 S C 2.086 176.615 174.600 -0.119 0.000 1.021 82 S CA 1.256 59.432 58.200 -0.040 0.000 0.974 82 S CB -0.351 62.961 63.200 0.186 0.000 0.800 82 S HN 0.596 nan 8.310 nan 0.000 0.484 83 S N 1.200 116.761 115.700 -0.231 0.000 2.383 83 S HA -0.115 4.353 4.470 -0.003 0.000 0.227 83 S C 1.974 176.354 174.600 -0.367 0.000 1.026 83 S CA 1.027 58.881 58.200 -0.575 0.000 0.981 83 S CB -0.249 62.734 63.200 -0.361 0.000 0.818 83 S HN 0.514 nan 8.310 nan 0.000 0.472 84 Q N 0.100 119.766 119.800 -0.223 0.000 2.046 84 Q HA -0.066 4.272 4.340 -0.003 0.000 0.200 84 Q C 2.307 178.221 176.000 -0.144 0.000 0.975 84 Q CA 1.766 57.472 55.803 -0.162 0.000 0.836 84 Q CB -0.339 28.320 28.738 -0.133 0.000 0.896 84 Q HN 0.441 nan 8.270 nan 0.000 0.428 85 V N 0.498 120.330 119.914 -0.137 0.000 2.332 85 V HA -0.293 3.825 4.120 -0.003 0.000 0.248 85 V C 2.371 178.410 176.094 -0.092 0.000 1.055 85 V CA 1.992 64.230 62.300 -0.104 0.000 1.038 85 V CB -0.708 31.061 31.823 -0.090 0.000 0.651 85 V HN 0.377 nan 8.190 nan 0.000 0.450 86 S N 0.603 116.234 115.700 -0.115 0.000 2.356 86 S HA -0.217 4.251 4.470 -0.003 0.000 0.223 86 S C 1.812 176.363 174.600 -0.081 0.000 1.032 86 S CA 1.826 59.978 58.200 -0.079 0.000 1.005 86 S CB -0.506 62.646 63.200 -0.079 0.000 0.867 86 S HN 0.668 nan 8.310 nan 0.000 0.449 87 N N 1.145 119.770 118.700 -0.125 0.000 2.573 87 N HA 0.057 4.795 4.740 -0.003 0.000 0.187 87 N C 1.098 176.571 175.510 -0.062 0.000 1.107 87 N CA 0.549 53.547 53.050 -0.088 0.000 0.918 87 N CB -0.287 38.139 38.487 -0.102 0.000 0.966 87 N HN 0.469 nan 8.380 nan 0.000 0.448 88 L N -0.556 120.630 121.223 -0.063 0.000 2.640 88 L HA 0.240 4.578 4.340 -0.003 0.000 0.230 88 L C 1.056 177.903 176.870 -0.037 0.000 1.123 88 L CA -0.221 54.590 54.840 -0.048 0.000 0.900 88 L CB -0.379 41.647 42.059 -0.054 0.000 1.146 88 L HN 0.051 nan 8.230 nan 0.000 0.484 92 T N 0.642 115.173 114.554 -0.039 0.000 2.794 92 T HA 0.556 4.904 4.350 -0.003 0.000 0.280 92 T C 0.252 174.911 174.700 -0.068 0.000 0.987 92 T CA -0.246 61.826 62.100 -0.046 0.000 0.993 92 T CB 1.605 70.427 68.868 -0.076 0.000 0.939 92 T HN 0.518 nan 8.240 nan 0.000 0.449 93 V N 4.751 124.656 119.914 -0.015 0.000 2.686 93 V HA 0.281 4.399 4.120 -0.003 0.000 0.295 93 V C 0.121 176.191 176.094 -0.040 0.000 1.055 93 V CA -0.395 61.895 62.300 -0.017 0.000 1.050 93 V CB 0.605 32.438 31.823 0.018 0.000 0.984 93 V HN 0.680 nan 8.190 nan 0.000 0.482 94 L N 5.641 126.817 121.223 -0.078 0.000 2.298 94 L HA 0.504 4.842 4.340 -0.003 0.000 0.284 94 L C -0.692 176.143 176.870 -0.058 0.000 1.013 94 L CA -0.511 54.242 54.840 -0.144 0.000 0.824 94 L CB 1.519 43.417 42.059 -0.269 0.000 1.221 94 L HN 0.419 nan 8.230 nan 0.000 0.418 95 I N 2.791 123.323 120.570 -0.064 0.000 2.315 95 I HA 0.378 4.546 4.170 -0.003 0.000 0.291 95 I C 0.906 177.009 176.117 -0.023 0.000 1.006 95 I CA -0.009 61.267 61.300 -0.041 0.000 1.265 95 I CB 0.965 38.901 38.000 -0.106 0.000 1.387 95 I HN 0.604 nan 8.210 nan 0.000 0.475 96 G N 5.505 114.330 108.800 0.043 0.000 2.882 96 G HA2 0.226 4.184 3.960 -0.003 0.000 0.164 96 G HA3 0.226 4.184 3.960 -0.003 0.000 0.164 96 G C -0.064 174.853 174.900 0.029 0.000 1.429 96 G CA -0.256 44.857 45.100 0.022 0.000 1.059 96 G HN 0.487 nan 8.290 nan 0.000 0.581 102 A N 0.348 123.166 122.820 -0.003 0.000 2.610 102 A HA 0.665 4.983 4.320 -0.003 0.000 0.291 102 A C 0.943 178.645 177.584 0.195 0.000 1.116 102 A CA 0.914 53.041 52.037 0.151 0.000 0.963 102 A CB -0.140 19.018 19.000 0.263 0.000 1.220 102 A HN 0.556 nan 8.150 nan 0.000 0.530 103 G N -0.545 108.328 108.800 0.122 0.000 2.598 103 G HA2 0.432 4.390 3.960 -0.003 0.000 0.244 103 G HA3 0.432 4.390 3.960 -0.003 0.000 0.244 103 G C 1.021 175.884 174.900 -0.061 0.000 1.302 103 G CA 0.263 45.378 45.100 0.026 0.000 0.903 103 G HN 2.627 nan 8.290 nan 0.000 0.575 104 G N -1.683 106.933 108.800 -0.306 0.000 2.663 104 G HA2 0.370 4.328 3.960 -0.003 0.000 0.686 104 G HA3 0.370 4.328 3.960 -0.003 0.000 0.686 104 G C -0.135 174.611 174.900 -0.256 0.000 1.288 104 G CA 0.618 45.423 45.100 -0.491 0.000 0.836 104 G HN 1.965 nan 8.290 nan 0.000 0.584 105 R N -0.252 120.114 120.500 -0.224 0.000 2.537 105 R HA 0.498 4.836 4.340 -0.003 0.000 0.280 105 R C 0.348 176.702 176.300 0.089 0.000 1.058 105 R CA -0.297 55.742 56.100 -0.102 0.000 1.057 105 R CB 0.033 30.298 30.300 -0.057 0.000 0.973 105 R HN 0.366 nan 8.270 nan 0.000 0.438 106 F N 3.591 123.550 119.950 0.014 0.000 2.504 106 F HA 0.011 4.536 4.527 -0.003 0.000 0.369 106 F C 1.060 176.871 175.800 0.018 0.000 1.082 106 F CA -0.541 57.466 58.000 0.011 0.000 1.216 106 F CB 0.643 39.629 39.000 -0.024 0.000 1.108 106 F HN 0.618 nan 8.300 nan 0.000 0.554 107 N N 3.684 122.503 118.700 0.198 0.000 2.549 107 N HA 0.289 5.027 4.740 -0.003 0.000 0.267 107 N C -0.282 175.264 175.510 0.061 0.000 1.182 107 N CA 0.449 53.565 53.050 0.109 0.000 1.019 107 N CB -0.098 38.434 38.487 0.075 0.000 1.380 107 N HN 0.846 nan 8.380 nan 0.000 0.505 108 G N 0.935 109.785 108.800 0.084 0.000 3.338 108 G HA2 0.484 4.442 3.960 -0.003 0.000 0.686 108 G HA3 0.484 4.442 3.960 -0.003 0.000 0.686 108 G C 0.017 174.927 174.900 0.015 0.000 1.053 108 G CA -0.275 44.848 45.100 0.038 0.000 0.852 108 G HN 1.217 nan 8.290 nan 0.000 0.545 109 G N 1.597 110.431 108.800 0.057 0.000 2.316 109 G HA2 0.362 4.320 3.960 -0.003 0.000 0.349 109 G HA3 0.362 4.320 3.960 -0.003 0.000 0.349 109 G C -0.148 174.881 174.900 0.214 0.000 1.274 109 G CA 0.042 45.158 45.100 0.027 0.000 1.018 109 G HN 1.492 nan 8.290 nan 0.000 0.486 110 H N -0.131 119.040 119.070 0.167 0.000 2.822 110 H HA 0.361 4.915 4.556 -0.003 0.000 0.373 110 H C 1.727 177.134 175.328 0.132 0.000 1.223 110 H CA 0.228 56.364 56.048 0.148 0.000 1.436 110 H CB 1.130 30.994 29.762 0.171 0.000 1.439 110 H HN 0.824 nan 8.280 nan 0.000 0.618 111 A N 1.770 124.706 122.820 0.194 0.000 2.072 111 A HA -0.066 4.252 4.320 -0.003 0.000 0.216 111 A C 1.680 179.261 177.584 -0.004 0.000 1.156 111 A CA 0.937 53.019 52.037 0.076 0.000 0.701 111 A CB -0.305 18.728 19.000 0.055 0.000 0.816 111 A HN 0.659 nan 8.150 nan 0.000 0.458 112 S N -1.777 113.939 115.700 0.027 0.000 3.164 112 S HA 0.210 4.678 4.470 -0.003 0.000 0.198 112 S C 0.712 175.318 174.600 0.009 0.000 1.108 112 S CA 0.445 58.654 58.200 0.014 0.000 1.501 112 S CB -0.496 62.709 63.200 0.008 0.000 0.788 112 S HN 0.557 nan 8.310 nan 0.000 0.552 113 H N 0.670 119.698 119.070 -0.070 0.000 3.047 113 H HA -0.138 4.416 4.556 -0.003 0.000 0.263 113 H C 0.906 176.078 175.328 -0.260 0.000 1.168 113 H CA 1.053 57.002 56.048 -0.165 0.000 1.152 113 H CB -1.661 27.825 29.762 -0.460 0.000 1.278 113 H HN 0.627 nan 8.280 nan 0.000 0.339 114 Q N -0.080 119.657 119.800 -0.106 0.000 2.389 114 Q HA -0.008 4.331 4.340 -0.003 0.000 0.204 114 Q C 1.816 177.738 176.000 -0.131 0.000 0.944 114 Q CA 1.575 57.275 55.803 -0.171 0.000 0.908 114 Q CB 0.405 29.016 28.738 -0.211 0.000 1.002 114 Q HN 0.565 nan 8.270 nan 0.000 0.493 115 T N -4.212 110.298 114.554 -0.075 0.000 3.132 115 T HA 0.386 4.734 4.350 -0.003 0.000 0.274 115 T C 1.060 175.773 174.700 0.022 0.000 1.011 115 T CA 0.211 62.267 62.100 -0.073 0.000 0.899 115 T CB 0.833 69.589 68.868 -0.186 0.000 1.089 115 T HN 0.303 nan 8.240 nan 0.000 0.543 116 G N 1.623 110.467 108.800 0.073 0.000 2.160 116 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.251 116 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.251 116 G C 0.399 175.379 174.900 0.134 0.000 1.008 116 G CA 0.471 45.651 45.100 0.135 0.000 0.724 116 G HN 0.610 nan 8.290 nan 0.000 0.514 117 L N -0.649 120.640 121.223 0.109 0.000 2.966 117 L HA 0.350 4.688 4.340 -0.003 0.000 0.262 117 L C -0.102 176.769 176.870 0.002 0.000 1.165 117 L CA -0.289 54.610 54.840 0.099 0.000 0.978 117 L CB 0.386 42.575 42.059 0.217 0.000 1.337 117 L HN 0.055 nan 8.230 nan 0.000 0.563 118 D N 0.848 121.200 120.400 -0.080 0.000 2.362 118 D HA 0.468 5.106 4.640 -0.003 0.000 0.247 118 D C -0.944 175.159 176.300 -0.329 0.000 1.050 118 D CA -0.060 53.714 54.000 -0.377 0.000 0.839 118 D CB 3.630 44.026 40.800 -0.673 0.000 1.283 118 D HN -0.286 nan 8.370 nan 0.000 0.477 119 V N 1.964 121.693 119.914 -0.308 0.000 2.668 119 V HA 0.217 4.335 4.120 -0.003 0.000 0.304 119 V C -1.535 174.584 176.094 0.041 0.000 1.071 119 V CA -0.721 61.577 62.300 -0.002 0.000 0.894 119 V CB 2.196 34.068 31.823 0.082 0.000 1.008 119 V HN 0.358 nan 8.190 nan 0.000 0.425 120 D N 6.359 126.901 120.400 0.236 0.000 2.264 120 D HA 0.539 5.177 4.640 -0.003 0.000 0.250 120 D C -0.354 176.097 176.300 0.252 0.000 1.113 120 D CA 0.364 54.527 54.000 0.271 0.000 0.871 120 D CB 1.919 42.852 40.800 0.221 0.000 1.167 120 D HN 0.499 nan 8.370 nan 0.000 0.447 121 I N 2.053 122.804 120.570 0.302 0.000 2.466 121 I HA 0.225 4.393 4.170 -0.003 0.000 0.289 121 I C 0.084 176.406 176.117 0.341 0.000 1.026 121 I CA -0.931 60.521 61.300 0.254 0.000 1.078 121 I CB 1.849 39.942 38.000 0.155 0.000 1.249 121 I HN 0.186 nan 8.210 nan 0.000 0.429 122 F N 5.694 125.679 119.950 0.058 0.000 2.602 122 F HA 0.074 4.599 4.527 -0.003 0.000 0.367 122 F C 0.780 176.528 175.800 -0.087 0.000 1.126 122 F CA -0.319 57.609 58.000 -0.120 0.000 1.321 122 F CB 0.741 39.641 39.000 -0.166 0.000 1.094 122 F HN 0.355 nan 8.300 nan 0.000 0.594 123 L N 5.531 126.618 121.223 -0.226 0.000 2.998 123 L HA 0.217 4.556 4.340 -0.003 0.000 0.234 123 L C -0.410 176.300 176.870 -0.266 0.000 1.350 123 L CA 0.279 55.011 54.840 -0.180 0.000 1.202 123 L CB -0.460 41.536 42.059 -0.105 0.000 1.583 123 L HN 0.602 nan 8.230 nan 0.000 0.456 124 Q N 1.253 120.920 119.800 -0.222 0.000 2.268 124 Q HA 0.435 4.773 4.340 -0.003 0.000 0.266 124 Q C -1.378 174.578 176.000 -0.073 0.000 1.006 124 Q CA -0.469 55.241 55.803 -0.155 0.000 0.824 124 Q CB 2.475 31.110 28.738 -0.170 0.000 1.306 124 Q HN 0.333 nan 8.270 nan 0.000 0.424 125 L N 6.298 127.480 121.223 -0.069 0.000 2.335 125 L HA 0.463 4.801 4.340 -0.003 0.000 0.268 125 L C -2.046 174.806 176.870 -0.029 0.000 1.037 125 L CA -1.733 53.068 54.840 -0.064 0.000 0.895 125 L CB 0.947 42.964 42.059 -0.070 0.000 1.266 125 L HN 0.414 nan 8.230 nan 0.000 0.439 126 P HA 0.068 nan 4.420 nan 0.000 0.268 126 P C -0.305 177.014 177.300 0.033 0.000 1.205 126 P CA -0.213 62.923 63.100 0.061 0.000 0.771 126 P CB 1.303 33.045 31.700 0.071 0.000 0.858 127 K N 0.327 120.764 120.400 0.060 0.000 2.393 127 K HA 0.133 4.451 4.320 -0.003 0.000 0.193 127 K C 0.340 176.968 176.600 0.047 0.000 1.026 127 K CA 0.513 56.822 56.287 0.036 0.000 1.064 127 K CB 0.339 32.857 32.500 0.030 0.000 0.833 127 K HN 0.426 nan 8.250 nan 0.000 0.521 128 T N 1.145 115.750 114.554 0.086 0.000 2.848 128 T HA 0.291 4.639 4.350 -0.003 0.000 0.285 128 T C -0.514 174.274 174.700 0.147 0.000 0.995 128 T CA -0.741 61.416 62.100 0.095 0.000 0.970 128 T CB 1.757 70.684 68.868 0.098 0.000 0.976 128 T HN 0.040 nan 8.240 nan 0.000 0.441 129 R N 1.632 122.192 120.500 0.099 0.000 2.640 129 R HA 0.076 4.414 4.340 -0.003 0.000 0.270 129 R C -0.278 176.183 176.300 0.267 0.000 1.024 129 R CA -0.096 56.071 56.100 0.112 0.000 1.085 129 R CB 0.403 30.729 30.300 0.043 0.000 0.963 129 R HN 0.473 nan 8.270 nan 0.000 0.426 130 W N 1.337 122.632 121.300 -0.008 0.000 2.215 130 W HA 0.106 4.764 4.660 -0.003 0.000 0.342 130 W C 0.823 177.331 176.519 -0.019 0.000 1.237 130 W CA -0.753 56.588 57.345 -0.006 0.000 1.283 130 W CB 0.389 29.848 29.460 -0.001 0.000 1.131 130 W HN 0.555 nan 8.180 nan 0.000 0.606 131 T N -1.970 112.682 114.554 0.162 0.000 2.788 131 T HA 0.204 4.552 4.350 -0.003 0.000 0.280 131 T C 1.085 175.834 174.700 0.081 0.000 0.984 131 T CA -0.375 61.768 62.100 0.072 0.000 0.972 131 T CB 1.033 69.904 68.868 0.005 0.000 1.039 131 T HN 0.267 nan 8.240 nan 0.000 0.530 132 S N 0.587 116.310 115.700 0.039 0.000 2.368 132 S HA -0.068 4.400 4.470 -0.003 0.000 0.225 132 S C 2.496 177.113 174.600 0.028 0.000 1.030 132 S CA 1.122 59.340 58.200 0.031 0.000 0.999 132 S CB -1.044 62.161 63.200 0.007 0.000 0.844 132 S HN 0.876 nan 8.310 nan 0.000 0.459 133 A N 1.346 124.169 122.820 0.005 0.000 1.908 133 A HA -0.204 4.114 4.320 -0.003 0.000 0.218 133 A C 2.101 179.672 177.584 -0.022 0.000 1.181 133 A CA 1.544 53.574 52.037 -0.013 0.000 0.627 133 A CB -0.642 18.340 19.000 -0.030 0.000 0.818 133 A HN 0.571 nan 8.150 nan 0.000 0.445 134 Q N -0.517 119.255 119.800 -0.046 0.000 2.084 134 Q HA -0.078 4.260 4.340 -0.003 0.000 0.202 134 Q C 2.061 178.131 176.000 0.116 0.000 0.978 134 Q CA 1.427 57.152 55.803 -0.130 0.000 0.844 134 Q CB -0.326 28.174 28.738 -0.397 0.000 0.898 134 Q HN 0.688 nan 8.270 nan 0.000 0.426 135 L N -0.043 121.329 121.223 0.248 0.000 2.141 135 L HA -0.171 4.167 4.340 -0.003 0.000 0.209 135 L C 2.187 179.118 176.870 0.102 0.000 1.094 135 L CA 0.295 55.284 54.840 0.249 0.000 0.763 135 L CB -0.294 41.857 42.059 0.153 0.000 0.908 135 L HN 0.224 nan 8.230 nan 0.000 0.437 136 L N -0.024 121.234 121.223 0.059 0.000 2.093 136 L HA -0.084 4.254 4.340 -0.003 0.000 0.208 136 L C 1.056 177.939 176.870 0.022 0.000 1.085 136 L CA 1.707 56.563 54.840 0.027 0.000 0.755 136 L CB -0.339 41.729 42.059 0.015 0.000 0.904 136 L HN 0.178 nan 8.230 nan 0.000 0.435 137 R N -0.624 119.891 120.500 0.024 0.000 2.585 137 R HA 0.310 4.648 4.340 -0.003 0.000 0.278 137 R C -2.345 173.973 176.300 0.031 0.000 1.663 137 R CA -1.621 54.491 56.100 0.019 0.000 1.592 137 R CB 0.473 30.775 30.300 0.003 0.000 1.200 137 R HN 0.049 nan 8.270 nan 0.000 0.611 138 P HA -0.089 nan 4.420 nan 0.000 0.267 138 P C -0.671 176.725 177.300 0.159 0.000 1.200 138 P CA -0.292 62.900 63.100 0.153 0.000 0.772 138 P CB 0.716 32.442 31.700 0.044 0.000 0.855 139 Q N 2.688 122.599 119.800 0.186 0.000 2.421 139 Q HA 0.481 4.819 4.340 -0.003 0.000 0.242 139 Q C -0.719 175.498 176.000 0.362 0.000 1.024 139 Q CA -0.652 55.257 55.803 0.177 0.000 0.891 139 Q CB -0.235 28.535 28.738 0.052 0.000 1.222 139 Q HN 0.515 nan 8.270 nan 0.000 0.483 140 A N 4.093 127.135 122.820 0.369 0.000 2.546 140 A HA 0.227 4.545 4.320 -0.003 0.000 0.243 140 A C -0.504 177.173 177.584 0.155 0.000 1.063 140 A CA -0.228 52.046 52.037 0.395 0.000 0.757 140 A CB 0.016 19.208 19.000 0.320 0.000 0.991 140 A HN 0.765 nan 8.150 nan 0.000 0.503 141 L N 3.068 124.266 121.223 -0.041 0.000 2.353 141 L HA 0.280 4.619 4.340 -0.003 0.000 0.269 141 L C -0.102 176.739 176.870 -0.049 0.000 1.085 141 L CA -0.361 54.440 54.840 -0.064 0.000 0.938 141 L CB 0.424 42.396 42.059 -0.146 0.000 1.312 141 L HN 0.725 nan 8.230 nan 0.000 0.429 142 D N 2.638 123.056 120.400 0.029 0.000 2.402 142 D HA -0.053 4.585 4.640 -0.003 0.000 0.268 142 D C 1.092 177.433 176.300 0.068 0.000 1.294 142 D CA 0.627 54.663 54.000 0.060 0.000 0.945 142 D CB 0.649 41.495 40.800 0.077 0.000 1.112 142 D HN 0.530 nan 8.370 nan 0.000 0.517 143 L N 3.218 124.493 121.223 0.087 0.000 2.162 143 L HA 0.052 4.390 4.340 -0.003 0.000 0.205 143 L C 0.750 177.700 176.870 0.133 0.000 1.086 143 L CA 0.145 55.069 54.840 0.139 0.000 0.778 143 L CB -0.062 42.124 42.059 0.213 0.000 0.928 143 L HN 0.262 nan 8.230 nan 0.000 0.446 144 V N 1.227 121.209 119.914 0.113 0.000 2.655 144 V HA -0.028 4.090 4.120 -0.003 0.000 0.300 144 V C 0.903 177.021 176.094 0.039 0.000 1.044 144 V CA -0.264 62.083 62.300 0.078 0.000 1.095 144 V CB 1.059 32.937 31.823 0.090 0.000 0.952 144 V HN 0.445 nan 8.190 nan 0.000 0.485 145 S N 5.239 120.923 115.700 -0.026 0.000 2.569 145 S HA 0.082 4.550 4.470 -0.003 0.000 0.274 145 S C 1.145 175.702 174.600 -0.072 0.000 1.353 145 S CA -0.284 57.868 58.200 -0.080 0.000 1.023 145 S CB 0.499 63.493 63.200 -0.344 0.000 0.876 145 S HN 0.629 nan 8.310 nan 0.000 0.540 146 R N 1.489 121.968 120.500 -0.035 0.000 2.170 146 R HA -0.036 4.302 4.340 -0.003 0.000 0.242 146 R C 1.504 177.790 176.300 -0.024 0.000 1.145 146 R CA 1.799 57.895 56.100 -0.006 0.000 0.984 146 R CB -0.967 29.345 30.300 0.019 0.000 0.869 146 R HN 0.928 nan 8.270 nan 0.000 0.455 147 D N -2.350 117.996 120.400 -0.089 0.000 2.389 147 D HA 0.137 4.775 4.640 -0.003 0.000 0.206 147 D C 1.031 177.291 176.300 -0.066 0.000 1.055 147 D CA 0.630 54.589 54.000 -0.068 0.000 0.856 147 D CB 0.115 40.873 40.800 -0.070 0.000 0.957 147 D HN 0.209 nan 8.370 nan 0.000 0.509 148 G N 0.723 109.455 108.800 -0.114 0.000 2.141 148 G HA2 -0.273 3.686 3.960 -0.003 0.000 0.242 148 G HA3 -0.273 3.686 3.960 -0.003 0.000 0.242 148 G C 0.857 175.767 174.900 0.017 0.000 0.982 148 G CA 0.395 45.493 45.100 -0.003 0.000 0.662 148 G HN 0.414 nan 8.290 nan 0.000 0.527 149 K N -0.167 120.049 120.400 -0.305 0.000 2.373 149 K HA 0.244 4.562 4.320 -0.003 0.000 0.200 149 K C 0.681 177.052 176.600 -0.383 0.000 1.054 149 K CA 0.913 56.896 56.287 -0.506 0.000 1.065 149 K CB 0.750 32.901 32.500 -0.583 0.000 0.886 149 K HN 0.843 nan 8.250 nan 0.000 0.546 150 H N -1.899 117.099 119.070 -0.121 0.000 2.966 150 H HA 0.482 5.036 4.556 -0.003 0.000 0.330 150 H C -0.590 174.707 175.328 -0.052 0.000 1.292 150 H CA -1.335 54.648 56.048 -0.108 0.000 1.127 150 H CB 1.062 30.742 29.762 -0.135 0.000 1.863 150 H HN -0.158 nan 8.280 nan 0.000 0.543 151 V N -0.746 119.192 119.914 0.040 0.000 2.612 151 V HA 0.524 4.642 4.120 -0.003 0.000 0.301 151 V C -0.001 176.149 176.094 0.093 0.000 1.046 151 V CA -1.156 61.157 62.300 0.021 0.000 0.946 151 V CB 1.580 33.324 31.823 -0.132 0.000 1.003 151 V HN 0.656 nan 8.190 nan 0.000 0.459 152 V N 5.262 125.253 119.914 0.127 0.000 2.409 152 V HA 0.036 4.154 4.120 -0.003 0.000 0.270 152 V C 1.926 178.113 176.094 0.155 0.000 1.019 152 V CA 1.041 63.420 62.300 0.133 0.000 1.066 152 V CB -0.050 31.845 31.823 0.120 0.000 1.021 152 V HN 1.280 nan 8.190 nan 0.000 0.476 153 S N 3.616 119.387 115.700 0.118 0.000 2.402 153 S HA -0.215 4.253 4.470 -0.003 0.000 0.233 153 S C 1.715 176.405 174.600 0.150 0.000 1.030 153 S CA 1.639 59.917 58.200 0.130 0.000 1.003 153 S CB -0.608 62.633 63.200 0.068 0.000 0.813 153 S HN 0.895 nan 8.310 nan 0.000 0.477 154 T N -0.347 114.276 114.554 0.114 0.000 3.148 154 T HA 0.341 4.689 4.350 -0.003 0.000 0.253 154 T C 1.432 176.192 174.700 0.101 0.000 1.134 154 T CA 0.344 62.501 62.100 0.094 0.000 1.051 154 T CB -0.281 68.627 68.868 0.066 0.000 0.959 154 T HN 0.414 nan 8.240 nan 0.000 0.525 155 L N -1.622 119.684 121.223 0.139 0.000 2.609 155 L HA 0.363 4.701 4.340 -0.003 0.000 0.230 155 L C 1.083 178.042 176.870 0.148 0.000 1.064 155 L CA -0.517 54.394 54.840 0.119 0.000 0.873 155 L CB 0.101 42.226 42.059 0.110 0.000 1.139 155 L HN 0.417 nan 8.230 nan 0.000 0.490 156 W N 4.159 125.480 121.300 0.035 0.000 2.381 156 W HA 0.092 4.751 4.660 -0.003 0.000 0.321 156 W C -0.491 176.055 176.519 0.044 0.000 1.407 156 W CA 0.451 57.824 57.345 0.047 0.000 1.274 156 W CB 0.692 30.190 29.460 0.062 0.000 1.310 156 W HN -0.086 nan 8.180 nan 0.000 0.551 157 K N 6.523 126.627 120.400 -0.492 0.000 2.267 157 K HA 0.317 4.635 4.320 -0.003 0.000 0.246 157 K C -1.745 174.580 176.600 -0.458 0.000 0.954 157 K CA -2.131 53.962 56.287 -0.323 0.000 0.824 157 K CB 0.961 33.335 32.500 -0.211 0.000 1.167 157 K HN 0.147 nan 8.250 nan 0.000 0.431 158 P HA -0.112 nan 4.420 nan 0.000 0.219 158 P C 0.451 177.706 177.300 -0.075 0.000 1.146 158 P CA 1.231 64.281 63.100 -0.084 0.000 0.808 158 P CB 0.426 32.107 31.700 -0.031 0.000 0.779 159 E N -0.932 119.188 120.200 -0.133 0.000 2.153 159 E HA -0.144 4.204 4.350 -0.003 0.000 0.194 159 E C 1.782 178.282 176.600 -0.167 0.000 0.988 159 E CA 0.882 57.214 56.400 -0.114 0.000 0.811 159 E CB -0.660 28.974 29.700 -0.109 0.000 0.746 159 E HN 0.183 nan 8.360 nan 0.000 0.466 160 I N 0.083 120.454 120.570 -0.332 0.000 2.315 160 I HA -0.176 3.992 4.170 -0.003 0.000 0.248 160 I C 2.073 178.035 176.117 -0.259 0.000 1.117 160 I CA 0.968 62.026 61.300 -0.402 0.000 1.404 160 I CB -1.024 36.502 38.000 -0.791 0.000 1.071 160 I HN 0.118 nan 8.210 nan 0.000 0.419 161 F N 1.935 121.700 119.950 -0.309 0.000 2.102 161 F HA -0.235 4.290 4.527 -0.003 0.000 0.298 161 F C 2.666 178.436 175.800 -0.049 0.000 1.105 161 F CA 1.898 59.925 58.000 0.045 0.000 1.239 161 F CB -0.221 38.891 39.000 0.186 0.000 0.991 161 F HN -0.043 nan 8.300 nan 0.000 0.474 162 S N 0.872 116.606 115.700 0.056 0.000 2.368 162 S HA -0.183 4.285 4.470 -0.003 0.000 0.225 162 S C 1.851 176.326 174.600 -0.209 0.000 1.030 162 S CA 1.305 59.462 58.200 -0.073 0.000 0.999 162 S CB -0.736 62.472 63.200 0.013 0.000 0.844 162 S HN 0.433 nan 8.310 nan 0.000 0.459 163 L N 2.073 123.198 121.223 -0.163 0.000 2.012 163 L HA -0.012 4.326 4.340 -0.003 0.000 0.210 163 L C 1.877 178.651 176.870 -0.160 0.000 1.073 163 L CA 1.689 56.443 54.840 -0.144 0.000 0.748 163 L CB -0.601 41.392 42.059 -0.110 0.000 0.891 163 L HN 0.298 nan 8.230 nan 0.000 0.431 164 I N -0.749 119.710 120.570 -0.185 0.000 2.353 164 I HA -0.250 3.918 4.170 -0.003 0.000 0.248 164 I C 2.517 178.442 176.117 -0.320 0.000 1.119 164 I CA 1.239 62.452 61.300 -0.145 0.000 1.417 164 I CB -0.432 37.556 38.000 -0.020 0.000 1.078 164 I HN 0.320 nan 8.210 nan 0.000 0.421 165 K N 1.592 121.575 120.400 -0.695 0.000 2.057 165 K HA -0.140 4.178 4.320 -0.003 0.000 0.206 165 K C 2.220 178.456 176.600 -0.607 0.000 1.050 165 K CA 1.195 56.792 56.287 -1.150 0.000 0.935 165 K CB -0.007 31.624 32.500 -1.448 0.000 0.715 165 K HN 0.227 nan 8.250 nan 0.000 0.439 166 L N 0.565 121.561 121.223 -0.378 0.000 2.012 166 L HA -0.205 4.133 4.340 -0.003 0.000 0.210 166 L C 2.634 179.439 176.870 -0.109 0.000 1.073 166 L CA 1.418 56.131 54.840 -0.212 0.000 0.748 166 L CB -0.549 41.414 42.059 -0.160 0.000 0.891 166 L HN 0.321 nan 8.230 nan 0.000 0.431 167 A N -0.105 122.679 122.820 -0.060 0.000 1.865 167 A HA -0.222 4.096 4.320 -0.003 0.000 0.217 167 A C 2.470 180.080 177.584 0.043 0.000 1.191 167 A CA 1.851 53.950 52.037 0.102 0.000 0.623 167 A CB -0.926 18.159 19.000 0.142 0.000 0.826 167 A HN 0.426 nan 8.150 nan 0.000 0.444 168 A N -1.025 121.780 122.820 -0.026 0.000 2.076 168 A HA -0.212 4.106 4.320 -0.003 0.000 0.220 168 A C 2.013 179.604 177.584 0.012 0.000 1.160 168 A CA 1.685 53.735 52.037 0.021 0.000 0.653 168 A CB -0.507 18.604 19.000 0.184 0.000 0.801 168 A HN 0.698 nan 8.150 nan 0.000 0.455 169 Q N -0.649 119.122 119.800 -0.048 0.000 2.432 169 Q HA -0.023 4.315 4.340 -0.003 0.000 0.205 169 Q C -0.027 175.973 176.000 -0.000 0.000 0.945 169 Q CA 0.190 55.973 55.803 -0.032 0.000 0.924 169 Q CB -0.031 28.651 28.738 -0.094 0.000 1.016 169 Q HN 0.756 nan 8.270 nan 0.000 0.503 170 D N 0.648 121.065 120.400 0.030 0.000 2.425 170 D HA -0.044 4.594 4.640 -0.003 0.000 0.247 170 D C 0.843 177.144 176.300 0.003 0.000 1.147 170 D CA 0.045 54.080 54.000 0.058 0.000 0.879 170 D CB 0.877 41.792 40.800 0.191 0.000 1.179 170 D HN 0.048 nan 8.370 nan 0.000 0.456 171 K N 1.847 122.250 120.400 0.005 0.000 2.283 171 K HA -0.111 4.208 4.320 -0.003 0.000 0.202 171 K C 0.592 177.167 176.600 -0.041 0.000 1.048 171 K CA 0.972 57.251 56.287 -0.014 0.000 0.948 171 K CB 0.220 32.718 32.500 -0.003 0.000 0.742 171 K HN 0.312 nan 8.250 nan 0.000 0.458 172 D N 0.970 121.338 120.400 -0.052 0.000 2.317 172 D HA -0.003 4.635 4.640 -0.003 0.000 0.211 172 D C -0.029 176.154 176.300 -0.194 0.000 0.966 172 D CA 0.403 54.343 54.000 -0.100 0.000 0.876 172 D CB 0.223 40.978 40.800 -0.076 0.000 0.927 172 D HN 0.003 nan 8.370 nan 0.000 0.519 173 V N 1.746 121.520 119.914 -0.233 0.000 2.461 173 V HA 0.076 4.194 4.120 -0.003 0.000 0.275 173 V C 1.699 177.673 176.094 -0.201 0.000 1.047 173 V CA 0.279 62.402 62.300 -0.296 0.000 0.955 173 V CB 1.460 33.099 31.823 -0.307 0.000 0.988 173 V HN 0.201 nan 8.190 nan 0.000 0.471 174 T N 2.790 117.211 114.554 -0.223 0.000 3.021 174 T HA 0.270 4.618 4.350 -0.003 0.000 0.245 174 T C 0.787 175.343 174.700 -0.239 0.000 1.028 174 T CA 0.088 62.073 62.100 -0.193 0.000 1.139 174 T CB 0.349 69.105 68.868 -0.188 0.000 0.884 174 T HN 0.484 nan 8.240 nan 0.000 0.457 175 R N -0.128 120.181 120.500 -0.319 0.000 2.651 175 R HA 0.690 5.028 4.340 -0.003 0.000 0.278 175 R C -1.647 174.387 176.300 -0.443 0.000 1.010 175 R CA -0.680 55.150 56.100 -0.450 0.000 0.896 175 R CB 2.338 32.242 30.300 -0.662 0.000 1.211 175 R HN 0.252 nan 8.270 nan 0.000 0.456 176 I N 3.310 123.606 120.570 -0.458 0.000 2.468 176 I HA 0.308 4.476 4.170 -0.003 0.000 0.284 176 I C -1.013 174.912 176.117 -0.320 0.000 1.038 176 I CA -0.579 60.566 61.300 -0.258 0.000 1.083 176 I CB 1.248 39.200 38.000 -0.080 0.000 1.223 176 I HN 0.370 nan 8.210 nan 0.000 0.443 177 F N 6.657 126.610 119.950 0.006 0.000 2.420 177 F HA 0.541 5.066 4.527 -0.003 0.000 0.352 177 F C 0.445 176.259 175.800 0.024 0.000 1.108 177 F CA -0.560 57.371 58.000 -0.115 0.000 1.162 177 F CB 1.377 40.171 39.000 -0.344 0.000 1.118 177 F HN 0.173 nan 8.300 nan 0.000 0.510 178 V N 0.798 120.769 119.914 0.095 0.000 3.159 178 V HA 0.490 4.609 4.120 -0.003 0.000 0.308 178 V C -0.507 175.591 176.094 0.007 0.000 1.190 178 V CA -1.265 61.123 62.300 0.148 0.000 1.037 178 V CB 1.738 33.646 31.823 0.141 0.000 1.060 178 V HN 0.760 nan 8.190 nan 0.000 0.437 179 N N 1.759 120.511 118.700 0.087 0.000 2.374 179 N HA 0.162 4.900 4.740 -0.003 0.000 0.241 179 N C -1.767 173.670 175.510 -0.122 0.000 1.262 179 N CA -0.529 52.519 53.050 -0.004 0.000 0.880 179 N CB 1.743 40.294 38.487 0.107 0.000 1.105 179 N HN 0.520 nan 8.380 nan 0.000 0.438 180 P HA -0.087 nan 4.420 nan 0.000 0.218 180 P C 0.637 177.911 177.300 -0.043 0.000 1.148 180 P CA 1.415 64.294 63.100 -0.369 0.000 0.822 180 P CB 0.080 31.430 31.700 -0.584 0.000 0.784 181 A N -0.948 121.975 122.820 0.171 0.000 1.930 181 A HA -0.138 4.180 4.320 -0.003 0.000 0.217 181 A C 2.159 179.790 177.584 0.079 0.000 1.175 181 A CA 1.206 53.398 52.037 0.258 0.000 0.627 181 A CB -1.473 17.625 19.000 0.163 0.000 0.815 181 A HN 0.118 nan 8.150 nan 0.000 0.443 182 I N -0.645 119.953 120.570 0.047 0.000 2.252 182 I HA -0.220 3.948 4.170 -0.003 0.000 0.245 182 I C 2.497 178.617 176.117 0.005 0.000 1.102 182 I CA 1.713 63.023 61.300 0.017 0.000 1.385 182 I CB -0.183 37.913 38.000 0.159 0.000 1.064 182 I HN 0.360 nan 8.210 nan 0.000 0.414 183 K N 0.756 121.158 120.400 0.004 0.000 2.147 183 K HA -0.246 4.072 4.320 -0.003 0.000 0.205 183 K C 2.262 178.858 176.600 -0.006 0.000 1.049 183 K CA 1.245 57.522 56.287 -0.018 0.000 0.936 183 K CB -0.094 32.344 32.500 -0.103 0.000 0.722 183 K HN 0.240 nan 8.250 nan 0.000 0.446 184 Q N 0.771 120.594 119.800 0.039 0.000 2.084 184 Q HA -0.248 4.090 4.340 -0.003 0.000 0.202 184 Q C 2.000 177.998 176.000 -0.004 0.000 0.978 184 Q CA 1.864 57.722 55.803 0.091 0.000 0.844 184 Q CB -0.022 28.892 28.738 0.294 0.000 0.898 184 Q HN 0.353 nan 8.270 nan 0.000 0.426 185 Q N 0.309 120.041 119.800 -0.114 0.000 2.167 185 Q HA -0.031 4.307 4.340 -0.003 0.000 0.202 185 Q C 2.088 178.056 176.000 -0.054 0.000 0.970 185 Q CA 1.125 56.770 55.803 -0.264 0.000 0.855 185 Q CB -0.201 28.061 28.738 -0.793 0.000 0.911 185 Q HN 0.482 nan 8.270 nan 0.000 0.438 186 L N -1.080 120.195 121.223 0.086 0.000 2.072 186 L HA -0.175 4.163 4.340 -0.003 0.000 0.205 186 L C 2.419 179.434 176.870 0.241 0.000 1.079 186 L CA 0.830 55.879 54.840 0.348 0.000 0.752 186 L CB -0.543 41.692 42.059 0.292 0.000 0.906 186 L HN 0.318 nan 8.230 nan 0.000 0.436 187 c N -0.002 118.635 118.600 0.062 0.000 2.413 187 c HA -0.156 4.412 4.570 -0.003 0.000 0.276 187 c C 2.769 176.888 174.090 0.048 0.000 1.248 187 c CA 0.566 56.898 56.329 0.004 0.000 1.742 187 c CB -0.802 41.696 42.510 -0.020 0.000 2.017 187 c HN 0.427 nan 8.230 nan 0.000 0.481 188 L N 0.550 121.803 121.223 0.049 0.000 2.056 188 L HA -0.125 4.213 4.340 -0.003 0.000 0.207 188 L C 1.962 178.860 176.870 0.048 0.000 1.078 188 L CA 1.461 56.318 54.840 0.028 0.000 0.749 188 L CB -0.608 41.444 42.059 -0.012 0.000 0.901 188 L HN 0.324 nan 8.230 nan 0.000 0.433 189 D N -0.219 120.242 120.400 0.101 0.000 2.348 189 D HA 0.016 4.654 4.640 -0.003 0.000 0.211 189 D C 2.122 178.472 176.300 0.082 0.000 0.998 189 D CA 0.863 54.869 54.000 0.010 0.000 0.873 189 D CB 0.167 40.867 40.800 -0.167 0.000 0.925 189 D HN 0.214 nan 8.370 nan 0.000 0.524 190 A N 0.795 123.810 122.820 0.325 0.000 1.972 190 A HA 0.191 4.509 4.320 -0.003 0.000 0.219 190 A C 1.805 179.542 177.584 0.254 0.000 1.169 190 A CA 1.822 54.127 52.037 0.447 0.000 0.635 190 A CB -0.757 18.424 19.000 0.302 0.000 0.810 190 A HN 0.326 nan 8.150 nan 0.000 0.446 191 G N -1.812 107.065 108.800 0.128 0.000 2.591 191 G HA2 -0.393 3.566 3.960 -0.003 0.000 0.298 191 G HA3 -0.393 3.566 3.960 -0.003 0.000 0.298 191 G C 1.039 175.992 174.900 0.087 0.000 1.195 191 G CA 1.224 46.375 45.100 0.085 0.000 0.989 191 G HN 0.680 nan 8.290 nan 0.000 0.551 192 T N 0.757 115.366 114.554 0.091 0.000 2.809 192 T HA 0.112 4.460 4.350 -0.003 0.000 0.260 192 T C 1.039 175.806 174.700 0.111 0.000 1.039 192 T CA 1.483 63.631 62.100 0.080 0.000 1.141 192 T CB -0.248 68.660 68.868 0.066 0.000 0.869 192 T HN 0.627 nan 8.240 nan 0.000 0.437 193 D N 2.353 122.857 120.400 0.174 0.000 2.398 193 D HA 0.058 4.696 4.640 -0.003 0.000 0.250 193 D C 0.990 177.503 176.300 0.355 0.000 1.287 193 D CA -0.148 54.001 54.000 0.248 0.000 0.992 193 D CB 0.167 41.127 40.800 0.268 0.000 1.071 193 D HN 0.471 nan 8.370 nan 0.000 0.514 194 R N 1.690 122.278 120.500 0.146 0.000 2.527 194 R HA 0.139 4.478 4.340 -0.003 0.000 0.402 194 R C -0.152 175.965 176.300 -0.305 0.000 0.933 194 R CA -0.429 55.571 56.100 -0.167 0.000 1.171 194 R CB 0.123 30.329 30.300 -0.156 0.000 1.612 194 R HN -0.033 nan 8.270 nan 0.000 0.546 195 D N 1.869 122.232 120.400 -0.062 0.000 2.178 195 D HA -0.175 4.463 4.640 -0.003 0.000 0.201 195 D C 1.713 177.966 176.300 -0.079 0.000 0.980 195 D CA 1.310 55.275 54.000 -0.059 0.000 0.842 195 D CB -0.316 40.501 40.800 0.028 0.000 0.948 195 D HN 0.500 nan 8.370 nan 0.000 0.472 196 W N 1.505 122.791 121.300 -0.024 0.000 2.364 196 W HA -0.098 4.560 4.660 -0.003 0.000 0.281 196 W C 1.393 177.876 176.519 -0.061 0.000 1.219 196 W CA 0.190 57.508 57.345 -0.046 0.000 1.220 196 W CB -1.229 28.201 29.460 -0.050 0.000 1.127 196 W HN 0.005 nan 8.180 nan 0.000 0.556 197 L N 1.097 121.805 121.223 -0.858 0.000 2.187 197 L HA -0.216 4.122 4.340 -0.003 0.000 0.213 197 L C 3.063 179.731 176.870 -0.338 0.000 1.100 197 L CA 1.871 56.242 54.840 -0.781 0.000 0.765 197 L CB -0.905 40.680 42.059 -0.790 0.000 0.904 197 L HN 0.005 nan 8.230 nan 0.000 0.437 198 R N 0.911 121.272 120.500 -0.231 0.000 2.105 198 R HA -0.203 4.135 4.340 -0.003 0.000 0.239 198 R C 2.114 178.328 176.300 -0.142 0.000 1.135 198 R CA 1.527 57.536 56.100 -0.152 0.000 0.967 198 R CB -0.029 30.208 30.300 -0.106 0.000 0.861 198 R HN 0.310 nan 8.270 nan 0.000 0.442 199 K N -0.072 120.261 120.400 -0.111 0.000 2.365 199 K HA 0.020 4.338 4.320 -0.003 0.000 0.199 199 K C 0.071 176.554 176.600 -0.194 0.000 1.045 199 K CA 0.435 56.642 56.287 -0.133 0.000 0.962 199 K CB 0.352 32.812 32.500 -0.066 0.000 0.759 199 K HN 0.021 nan 8.250 nan 0.000 0.469 200 V N 3.744 123.563 119.914 -0.158 0.000 2.427 200 V HA 0.100 4.218 4.120 -0.003 0.000 0.268 200 V C 0.108 176.057 176.094 -0.240 0.000 1.046 200 V CA -0.345 61.851 62.300 -0.173 0.000 0.970 200 V CB 0.546 32.310 31.823 -0.098 0.000 1.001 200 V HN 0.154 nan 8.190 nan 0.000 0.476 201 R N 5.369 125.665 120.500 -0.340 0.000 2.514 201 R HA 0.536 4.874 4.340 -0.003 0.000 0.301 201 R C -2.864 173.299 176.300 -0.228 0.000 0.962 201 R CA -2.601 53.320 56.100 -0.298 0.000 0.882 201 R CB 1.656 31.693 30.300 -0.439 0.000 1.143 201 R HN 0.340 nan 8.270 nan 0.000 0.452 202 P HA 0.282 nan 4.420 nan 0.000 0.277 202 P C -0.709 176.116 177.300 -0.792 0.000 1.240 202 P CA -0.332 62.318 63.100 -0.750 0.000 0.798 202 P CB 1.065 31.938 31.700 -1.379 0.000 0.979 203 W N 2.100 122.702 121.300 -1.164 0.000 3.064 203 W HA 0.256 4.915 4.660 -0.002 0.000 0.328 203 W C -1.490 174.651 176.519 -0.631 0.000 1.210 203 W CA -0.645 56.098 57.345 -1.003 0.000 1.178 203 W CB 0.756 29.774 29.460 -0.738 0.000 1.416 203 W HN 0.146 nan 8.180 nan 0.000 0.568 204 F N 3.501 123.122 119.950 -0.548 0.000 2.595 204 F HA 0.004 4.529 4.527 -0.004 0.000 0.359 204 F C 1.239 177.134 175.800 0.158 0.000 1.147 204 F CA 1.521 59.425 58.000 -0.160 0.000 1.341 204 F CB 0.060 38.919 39.000 -0.235 0.000 1.104 204 F HN 0.493 nan 8.300 nan 0.000 0.603 205 Q N 0.206 120.231 119.800 0.375 0.000 1.675 205 Q HA -0.351 3.987 4.340 -0.003 0.000 0.365 205 Q C 0.185 176.458 176.000 0.454 0.000 0.856 205 Q CA 1.864 57.896 55.803 0.381 0.000 0.832 205 Q CB -1.146 27.833 28.738 0.401 0.000 3.604 205 Q HN 0.781 nan 8.270 nan 0.000 0.678 206 H N -0.836 118.415 119.070 0.302 0.000 2.626 206 H HA -0.178 4.376 4.556 -0.003 0.000 0.317 206 H C 0.760 176.246 175.328 0.263 0.000 1.140 206 H CA 1.189 57.431 56.048 0.323 0.000 1.134 206 H CB -0.886 29.030 29.762 0.257 0.000 1.486 206 H HN 0.338 nan 8.280 nan 0.000 0.417 207 R N -0.581 120.115 120.500 0.327 0.000 2.173 207 R HA 0.329 4.667 4.340 -0.003 0.000 0.208 207 R C 1.956 178.363 176.300 0.178 0.000 1.035 207 R CA 0.999 57.239 56.100 0.232 0.000 1.004 207 R CB 0.542 30.957 30.300 0.191 0.000 0.917 207 R HN 0.380 nan 8.270 nan 0.000 0.462 208 A N -0.230 122.702 122.820 0.186 0.000 2.287 208 A HA 0.199 4.517 4.320 -0.003 0.000 0.214 208 A C -0.077 177.402 177.584 -0.174 0.000 1.228 208 A CA 0.018 52.020 52.037 -0.058 0.000 0.939 208 A CB 0.233 19.170 19.000 -0.105 0.000 0.992 208 A HN 0.167 nan 8.150 nan 0.000 0.502 212 V N 5.988 125.792 119.914 -0.183 0.000 2.394 212 V HA 0.470 4.588 4.120 -0.003 0.000 0.282 212 V C 0.253 176.123 176.094 -0.373 0.000 1.031 212 V CA -0.494 61.686 62.300 -0.201 0.000 0.881 212 V CB 1.364 33.129 31.823 -0.098 0.000 0.982 212 V HN 0.700 nan 8.190 nan 0.000 0.451 213 R N 4.803 125.118 120.500 -0.309 0.000 2.534 213 R HA 0.687 5.025 4.340 -0.003 0.000 0.301 213 R C -1.326 174.756 176.300 -0.363 0.000 0.961 213 R CA -0.623 55.265 56.100 -0.353 0.000 0.871 213 R CB 1.228 31.301 30.300 -0.378 0.000 1.170 213 R HN 0.696 nan 8.270 nan 0.000 0.446 214 L N 4.068 125.119 121.223 -0.286 0.000 2.387 214 L HA 0.560 4.898 4.340 -0.003 0.000 0.266 214 L C 0.611 177.436 176.870 -0.075 0.000 1.059 214 L CA -1.184 53.519 54.840 -0.228 0.000 0.801 214 L CB 1.344 43.278 42.059 -0.208 0.000 1.223 214 L HN 0.683 nan 8.230 nan 0.000 0.456 215 R N -0.001 120.459 120.500 -0.067 0.000 2.707 215 R HA 0.265 4.603 4.340 -0.003 0.000 0.270 215 R C -0.749 175.563 176.300 0.019 0.000 1.083 215 R CA -0.710 55.397 56.100 0.011 0.000 1.182 215 R CB 0.273 30.554 30.300 -0.031 0.000 1.084 215 R HN 0.433 nan 8.270 nan 0.000 0.528 216 c N 2.708 121.324 118.600 0.026 0.000 2.653 216 c HA 0.189 4.757 4.570 -0.003 0.000 0.421 216 c C -1.835 172.190 174.090 -0.108 0.000 1.334 216 c CA -0.650 55.638 56.329 -0.067 0.000 1.885 216 c CB -0.273 42.187 42.510 -0.083 0.000 2.645 216 c HN 0.639 nan 8.230 nan 0.000 0.601 217 P HA 0.111 nan 4.420 nan 0.000 0.265 217 P C 0.346 177.601 177.300 -0.075 0.000 1.193 217 P CA 0.414 63.403 63.100 -0.184 0.000 0.765 217 P CB 0.528 32.006 31.700 -0.371 0.000 0.823 218 A N 4.543 127.342 122.820 -0.034 0.000 1.881 218 A HA -0.262 4.056 4.320 -0.003 0.000 0.219 218 A C 1.769 179.350 177.584 -0.004 0.000 1.215 218 A CA 2.351 54.380 52.037 -0.013 0.000 0.648 218 A CB -1.320 17.681 19.000 0.001 0.000 0.832 218 A HN 0.683 nan 8.150 nan 0.000 0.455 219 D N -0.369 120.040 120.400 0.016 0.000 2.371 219 D HA 0.011 4.649 4.640 -0.003 0.000 0.221 219 D C 0.185 176.498 176.300 0.022 0.000 0.986 219 D CA 0.625 54.640 54.000 0.024 0.000 0.899 219 D CB -0.407 40.418 40.800 0.042 0.000 0.902 219 D HN 0.190 nan 8.370 nan 0.000 0.530 220 S N 0.462 116.167 115.700 0.009 0.000 2.414 220 S HA 0.209 4.677 4.470 -0.003 0.000 0.290 220 S C 1.387 175.975 174.600 -0.021 0.000 1.160 220 S CA -0.525 57.675 58.200 0.000 0.000 1.069 220 S CB 0.585 63.766 63.200 -0.031 0.000 1.012 220 S HN 0.226 nan 8.310 nan 0.000 0.510 221 L N 3.065 124.281 121.223 -0.012 0.000 2.240 221 L HA 0.081 4.419 4.340 -0.003 0.000 0.211 221 L C 1.436 178.287 176.870 -0.031 0.000 1.106 221 L CA 1.006 55.834 54.840 -0.019 0.000 0.793 221 L CB -0.014 42.039 42.059 -0.010 0.000 0.927 221 L HN 0.559 nan 8.230 nan 0.000 0.446 222 E N -0.712 119.467 120.200 -0.035 0.000 2.411 222 E HA 0.090 4.439 4.350 -0.003 0.000 0.228 222 E C -0.709 175.842 176.600 -0.082 0.000 1.169 222 E CA -0.328 56.042 56.400 -0.049 0.000 1.421 222 E CB 0.481 30.158 29.700 -0.038 0.000 1.333 222 E HN 0.216 nan 8.360 nan 0.000 0.434 223 c N 0.907 119.449 118.600 -0.097 0.000 2.351 223 c HA 0.297 4.865 4.570 -0.003 0.000 0.326 223 c C -0.246 173.751 174.090 -0.155 0.000 1.272 223 c CA -0.498 55.737 56.329 -0.156 0.000 1.650 223 c CB 0.393 42.807 42.510 -0.160 0.000 2.257 223 c HN 0.384 nan 8.230 nan 0.000 0.505 224 E N 3.750 123.823 120.200 -0.212 0.000 2.109 224 E HA 0.257 4.606 4.350 -0.003 0.000 0.278 224 E C -0.662 175.849 176.600 -0.149 0.000 0.954 224 E CA -0.358 55.949 56.400 -0.155 0.000 0.779 224 E CB 1.009 30.629 29.700 -0.134 0.000 1.093 224 E HN 0.641 nan 8.360 nan 0.000 0.401 225 D N 2.118 122.491 120.400 -0.044 0.000 2.383 225 D HA 0.136 4.774 4.640 -0.003 0.000 0.248 225 D C -0.181 176.183 176.300 0.108 0.000 1.170 225 D CA -0.031 54.007 54.000 0.063 0.000 0.977 225 D CB 1.016 41.841 40.800 0.042 0.000 1.120 225 D HN 0.330 nan 8.370 nan 0.000 0.481 226 Q N 0.252 120.146 119.800 0.156 0.000 2.257 226 Q HA 0.455 4.793 4.340 -0.003 0.000 0.262 226 Q C -1.991 174.032 176.000 0.039 0.000 0.997 226 Q CA -1.543 54.320 55.803 0.100 0.000 0.873 226 Q CB 1.347 30.143 28.738 0.097 0.000 1.312 226 Q HN 0.193 nan 8.270 nan 0.000 0.450 227 P HA 0.050 nan 4.420 nan 0.000 0.272 227 P C -0.711 176.583 177.300 -0.010 0.000 1.254 227 P CA -0.269 62.834 63.100 0.006 0.000 0.795 227 P CB 0.473 32.177 31.700 0.007 0.000 1.022 228 L N 0.585 121.797 121.223 -0.018 0.000 2.466 228 L HA 0.324 4.662 4.340 -0.003 0.000 0.257 228 L C -1.866 174.981 176.870 -0.038 0.000 1.189 228 L CA -1.706 53.114 54.840 -0.034 0.000 0.813 228 L CB -0.424 41.617 42.059 -0.030 0.000 1.118 228 L HN 0.308 nan 8.230 nan 0.000 0.471 229 P HA 0.316 nan 4.420 nan 0.000 0.278 229 P C -2.532 174.743 177.300 -0.042 0.000 1.266 229 P CA -1.378 61.687 63.100 -0.058 0.000 0.807 229 P CB -0.146 31.494 31.700 -0.100 0.000 1.094 230 P HA -0.004 nan 4.420 nan 0.000 0.267 230 P C -0.145 177.134 177.300 -0.036 0.000 1.201 230 P CA 0.237 63.323 63.100 -0.023 0.000 0.775 230 P CB 0.085 31.778 31.700 -0.012 0.000 0.854 231 S N 0.815 116.498 115.700 -0.029 0.000 2.592 231 S HA 0.603 5.071 4.470 -0.003 0.000 0.271 231 S C 0.451 175.027 174.600 -0.041 0.000 1.326 231 S CA 0.157 58.337 58.200 -0.034 0.000 1.024 231 S CB 0.232 63.417 63.200 -0.025 0.000 0.921 231 S HN 0.994 nan 8.310 nan 0.000 0.527 232 G N 2.148 110.918 108.800 -0.050 0.000 2.699 232 G HA2 -0.100 3.858 3.960 -0.003 0.000 0.686 232 G HA3 -0.100 3.858 3.960 -0.003 0.000 0.686 232 G C -0.150 174.697 174.900 -0.088 0.000 1.301 232 G CA 0.006 45.071 45.100 -0.059 0.000 0.816 232 G HN 1.068 nan 8.290 nan 0.000 0.595 233 D N -0.549 119.787 120.400 -0.107 0.000 2.311 233 D HA 0.252 4.890 4.640 -0.003 0.000 0.212 233 D C 2.104 178.319 176.300 -0.142 0.000 0.972 233 D CA 1.791 55.694 54.000 -0.161 0.000 0.887 233 D CB -0.558 40.138 40.800 -0.174 0.000 0.915 233 D HN 2.328 nan 8.370 nan 0.000 0.497 234 G N -0.777 107.968 108.800 -0.092 0.000 2.166 234 G HA2 -0.383 3.575 3.960 -0.003 0.000 0.260 234 G HA3 -0.383 3.575 3.960 -0.003 0.000 0.260 234 G C 1.065 175.928 174.900 -0.062 0.000 0.986 234 G CA 0.439 45.497 45.100 -0.070 0.000 0.683 234 G HN 0.479 nan 8.290 nan 0.000 0.527 235 c N 0.319 118.881 118.600 -0.064 0.000 2.500 235 c HA 0.433 5.001 4.570 -0.003 0.000 0.273 235 c C 2.554 176.645 174.090 0.002 0.000 1.428 235 c CA 0.673 56.978 56.329 -0.040 0.000 1.766 235 c CB -1.122 41.359 42.510 -0.048 0.000 1.817 235 c HN 0.843 nan 8.230 nan 0.000 0.543 236 G N 0.301 109.102 108.800 0.001 0.000 3.348 236 G HA2 0.394 4.352 3.960 -0.003 0.000 0.180 236 G HA3 0.394 4.352 3.960 -0.003 0.000 0.180 236 G C 1.631 176.551 174.900 0.032 0.000 1.915 236 G CA 0.639 45.751 45.100 0.020 0.000 0.937 236 G HN 0.353 nan 8.290 nan 0.000 0.564 237 A N -0.184 122.650 122.820 0.022 0.000 1.873 237 A HA -0.152 4.166 4.320 -0.003 0.000 0.218 237 A C 2.169 179.767 177.584 0.023 0.000 1.193 237 A CA 2.462 54.511 52.037 0.021 0.000 0.629 237 A CB -0.902 18.103 19.000 0.008 0.000 0.826 237 A HN 0.634 nan 8.150 nan 0.000 0.447 238 E N -0.643 119.572 120.200 0.026 0.000 2.070 238 E HA -0.243 4.105 4.350 -0.003 0.000 0.197 238 E C 1.971 178.651 176.600 0.134 0.000 1.004 238 E CA 1.674 58.108 56.400 0.057 0.000 0.805 238 E CB -0.249 29.493 29.700 0.070 0.000 0.744 238 E HN 0.464 nan 8.360 nan 0.000 0.451 239 L N 1.299 122.571 121.223 0.083 0.000 2.046 239 L HA -0.201 4.137 4.340 -0.003 0.000 0.208 239 L C 2.471 179.319 176.870 -0.037 0.000 1.077 239 L CA 1.894 56.750 54.840 0.026 0.000 0.747 239 L CB -0.467 41.555 42.059 -0.062 0.000 0.896 239 L HN 0.154 nan 8.230 nan 0.000 0.432 240 Q N -0.850 118.975 119.800 0.042 0.000 2.170 240 Q HA -0.198 4.140 4.340 -0.003 0.000 0.203 240 Q C 2.327 178.357 176.000 0.049 0.000 0.976 240 Q CA 1.830 57.702 55.803 0.116 0.000 0.858 240 Q CB -0.125 28.688 28.738 0.126 0.000 0.907 240 Q HN 0.789 nan 8.270 nan 0.000 0.433 241 S N -1.210 114.471 115.700 -0.033 0.000 2.419 241 S HA -0.185 4.283 4.470 -0.003 0.000 0.235 241 S C 1.287 175.724 174.600 -0.272 0.000 1.019 241 S CA 0.954 59.059 58.200 -0.158 0.000 0.982 241 S CB -0.609 62.440 63.200 -0.251 0.000 0.789 241 S HN 0.531 nan 8.310 nan 0.000 0.490 242 W N 0.466 121.613 121.300 -0.255 0.000 2.467 242 W HA 0.311 4.971 4.660 0.000 0.000 0.275 242 W C 1.101 177.481 176.519 -0.232 0.000 1.239 242 W CA -0.311 56.830 57.345 -0.341 0.000 1.266 242 W CB -0.394 28.744 29.460 -0.536 0.000 1.112 242 W HN 0.239 nan 8.180 nan 0.000 0.576 243 F N 0.246 120.280 119.950 0.139 0.000 2.804 243 F HA 0.159 4.684 4.527 -0.004 0.000 0.303 243 F C 0.816 176.638 175.800 0.035 0.000 1.154 243 F CA 0.328 58.376 58.000 0.080 0.000 1.401 243 F CB -0.680 38.359 39.000 0.065 0.000 1.106 243 F HN -0.223 nan 8.300 nan 0.000 0.568 262 P HA 0.148 nan 4.420 nan 0.000 0.264 262 P C -2.116 175.181 177.300 -0.005 0.000 1.183 262 P CA -0.645 62.434 63.100 -0.034 0.000 0.763 262 P CB 0.207 31.873 31.700 -0.056 0.000 0.807 263 P HA -0.212 nan 4.420 nan 0.000 0.216 263 P C 1.665 178.975 177.300 0.018 0.000 1.154 263 P CA 1.579 64.684 63.100 0.008 0.000 0.865 263 P CB 0.003 31.704 31.700 0.000 0.000 0.789 264 S N -1.794 113.914 115.700 0.013 0.000 2.382 264 S HA -0.176 4.292 4.470 -0.003 0.000 0.228 264 S C 1.908 176.543 174.600 0.059 0.000 1.027 264 S CA 1.367 59.582 58.200 0.024 0.000 0.991 264 S CB -1.057 62.150 63.200 0.012 0.000 0.823 264 S HN 0.203 nan 8.310 nan 0.000 0.469 265 C N 0.565 119.908 119.300 0.070 0.000 2.476 265 C HA 0.004 4.462 4.460 -0.003 0.000 0.278 265 C C 2.727 177.865 174.990 0.247 0.000 1.274 265 C CA 0.788 59.910 59.018 0.173 0.000 1.713 265 C CB -1.350 26.430 27.740 0.066 0.000 2.039 265 C HN 0.603 nan 8.230 nan 0.000 0.484 266 Q N 1.759 121.650 119.800 0.151 0.000 2.135 266 Q HA -0.118 4.220 4.340 -0.003 0.000 0.204 266 Q C 2.168 178.201 176.000 0.056 0.000 0.981 266 Q CA 2.258 58.135 55.803 0.123 0.000 0.856 266 Q CB -0.506 28.272 28.738 0.065 0.000 0.902 266 Q HN 0.614 nan 8.270 nan 0.000 0.425 267 A N 0.145 122.988 122.820 0.038 0.000 1.917 267 A HA -0.193 4.125 4.320 -0.003 0.000 0.219 267 A C 2.100 179.667 177.584 -0.027 0.000 1.182 267 A CA 1.629 53.666 52.037 -0.001 0.000 0.633 267 A CB -0.885 18.120 19.000 0.007 0.000 0.819 267 A HN 0.479 nan 8.150 nan 0.000 0.448 268 L N -0.926 120.301 121.223 0.006 0.000 2.127 268 L HA -0.209 4.129 4.340 -0.003 0.000 0.211 268 L C 2.551 179.326 176.870 -0.158 0.000 1.089 268 L CA 1.057 55.868 54.840 -0.049 0.000 0.757 268 L CB -0.492 41.571 42.059 0.007 0.000 0.899 268 L HN 0.401 nan 8.230 nan 0.000 0.434 269 L N -0.838 120.296 121.223 -0.148 0.000 2.007 269 L HA -0.166 4.172 4.340 -0.003 0.000 0.205 269 L C 2.159 178.846 176.870 -0.305 0.000 1.073 269 L CA 0.974 55.675 54.840 -0.231 0.000 0.744 269 L CB -0.627 41.364 42.059 -0.114 0.000 0.898 269 L HN 0.173 nan 8.230 nan 0.000 0.435 270 D N 0.224 120.498 120.400 -0.210 0.000 2.271 270 D HA -0.202 4.437 4.640 -0.003 0.000 0.207 270 D C 1.482 177.575 176.300 -0.346 0.000 0.983 270 D CA 1.266 55.123 54.000 -0.239 0.000 0.878 270 D CB -0.044 40.689 40.800 -0.110 0.000 0.920 270 D HN 0.444 nan 8.370 nan 0.000 0.479 271 E N -0.821 119.201 120.200 -0.297 0.000 2.538 271 E HA 0.035 4.383 4.350 -0.003 0.000 0.207 271 E C -0.445 176.079 176.600 -0.126 0.000 1.002 271 E CA -0.205 56.082 56.400 -0.188 0.000 0.952 271 E CB 0.372 30.030 29.700 -0.069 0.000 1.031 271 E HN 0.288 nan 8.360 nan 0.000 0.476 272 H N -1.051 117.973 119.070 -0.076 0.000 2.826 272 H HA -0.118 4.436 4.556 -0.003 0.000 0.306 272 H C 0.746 176.013 175.328 -0.102 0.000 1.235 272 H CA 0.619 56.609 56.048 -0.095 0.000 1.150 272 H CB -2.032 27.687 29.762 -0.071 0.000 1.409 272 H HN 0.093 nan 8.280 nan 0.000 0.420 273 V N -0.570 119.303 119.914 -0.069 0.000 3.354 273 V HA 0.058 4.176 4.120 -0.003 0.000 0.258 273 V C 1.820 177.840 176.094 -0.123 0.000 1.159 273 V CA 0.874 63.131 62.300 -0.071 0.000 1.125 273 V CB 0.276 32.060 31.823 -0.064 0.000 0.774 273 V HN 0.209 nan 8.190 nan 0.000 0.464 274 I N 0.000 120.441 120.570 -0.215 0.000 2.984 274 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 274 I CA 0.000 61.115 61.300 -0.309 0.000 1.566 274 I CB 0.000 37.602 38.000 -0.663 0.000 1.214 274 I HN 0.000 nan 8.210 nan 0.000 0.494