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 1yy8_1_A DATA FIRST_RESID 1 DATA SEQUENCE DILLTQSPVI LSVSPGERVS FScRASQSIG TNIHWYQQRT NGSPRLLIKY DATA SEQUENCE ASESISGIPS RFSGSGSGTD FTLSINSVES EDIADYYcQQ NNNWPTTFGA DATA SEQUENCE GTKLELKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.285 176.300 -0.024 0.000 2.045 1 D CA 0.000 53.987 54.000 -0.021 0.000 0.868 1 D CB 0.000 40.770 40.800 -0.050 0.000 0.688 2 I N 1.329 121.872 120.570 -0.045 0.000 2.416 2 I HA 0.253 4.422 4.170 -0.001 0.000 0.288 2 I C 0.108 176.196 176.117 -0.048 0.000 1.051 2 I CA -0.445 60.830 61.300 -0.042 0.000 1.375 2 I CB 0.515 38.476 38.000 -0.064 0.000 1.407 2 I HN 0.330 nan 8.210 nan 0.000 0.516 3 L N 8.144 129.353 121.223 -0.024 0.000 2.275 3 L HA 0.456 4.796 4.340 -0.001 0.000 0.288 3 L C -0.708 176.156 176.870 -0.010 0.000 1.046 3 L CA -0.063 54.768 54.840 -0.015 0.000 0.805 3 L CB 0.873 42.934 42.059 0.003 0.000 1.193 3 L HN 0.378 nan 8.230 nan 0.000 0.426 4 L N 4.890 126.104 121.223 -0.015 0.000 2.296 4 L HA 0.516 4.855 4.340 -0.001 0.000 0.286 4 L C -0.261 176.630 176.870 0.034 0.000 1.023 4 L CA -0.454 54.380 54.840 -0.010 0.000 0.812 4 L CB 1.663 43.683 42.059 -0.065 0.000 1.223 4 L HN 0.575 nan 8.230 nan 0.000 0.421 5 T N 2.728 117.317 114.554 0.059 0.000 2.772 5 T HA 0.349 4.698 4.350 -0.001 0.000 0.288 5 T C -0.346 174.422 174.700 0.114 0.000 0.994 5 T CA -0.544 61.605 62.100 0.080 0.000 0.951 5 T CB 1.268 70.180 68.868 0.073 0.000 0.933 5 T HN 0.475 nan 8.240 nan 0.000 0.447 6 Q N 1.998 121.879 119.800 0.135 0.000 2.256 6 Q HA 0.659 4.999 4.340 -0.001 0.000 0.257 6 Q C -0.297 175.809 176.000 0.176 0.000 0.936 6 Q CA -0.740 55.176 55.803 0.189 0.000 0.903 6 Q CB 1.603 30.473 28.738 0.221 0.000 1.263 6 Q HN 0.791 nan 8.270 nan 0.000 0.440 7 S N 1.469 117.286 115.700 0.195 0.000 2.564 7 S HA 0.724 5.194 4.470 -0.001 0.000 0.274 7 S C -2.794 171.900 174.600 0.155 0.000 1.124 7 S CA -1.390 56.900 58.200 0.150 0.000 0.869 7 S CB 2.229 65.495 63.200 0.110 0.000 1.105 7 S HN 0.343 nan 8.310 nan 0.000 0.472 8 P HA 0.313 nan 4.420 nan 0.000 0.282 8 P C 0.765 178.136 177.300 0.118 0.000 1.287 8 P CA -0.657 62.497 63.100 0.090 0.000 0.792 8 P CB 0.697 32.428 31.700 0.052 0.000 1.163 9 V N -0.277 119.696 119.914 0.098 0.000 2.427 9 V HA -0.076 4.043 4.120 -0.001 0.000 0.248 9 V C 1.330 177.492 176.094 0.113 0.000 1.051 9 V CA 1.602 63.965 62.300 0.105 0.000 1.048 9 V CB -0.592 31.280 31.823 0.083 0.000 0.666 9 V HN 0.383 nan 8.190 nan 0.000 0.456 10 I N 0.439 121.067 120.570 0.097 0.000 2.499 10 I HA 0.384 4.554 4.170 -0.001 0.000 0.288 10 I C -1.373 174.790 176.117 0.078 0.000 1.048 10 I CA -0.595 60.765 61.300 0.101 0.000 1.062 10 I CB 2.402 40.454 38.000 0.086 0.000 1.238 10 I HN -0.004 nan 8.210 nan 0.000 0.426 11 L N 5.890 127.162 121.223 0.081 0.000 2.294 11 L HA 0.486 4.825 4.340 -0.001 0.000 0.283 11 L C -0.243 176.635 176.870 0.014 0.000 1.015 11 L CA 0.134 54.975 54.840 0.001 0.000 0.831 11 L CB 1.476 43.467 42.059 -0.113 0.000 1.217 11 L HN 0.523 nan 8.230 nan 0.000 0.420 12 S N 3.846 119.553 115.700 0.012 0.000 2.442 12 S HA 0.887 5.357 4.470 -0.001 0.000 0.297 12 S C -0.692 173.905 174.600 -0.005 0.000 1.131 12 S CA -0.373 57.848 58.200 0.035 0.000 1.092 12 S CB 0.636 63.874 63.200 0.064 0.000 0.998 12 S HN 0.473 nan 8.310 nan 0.000 0.478 13 V N 3.120 123.028 119.914 -0.009 0.000 3.206 13 V HA 0.572 4.692 4.120 -0.001 0.000 0.305 13 V C -0.488 175.585 176.094 -0.035 0.000 1.257 13 V CA -0.907 61.369 62.300 -0.041 0.000 1.057 13 V CB 2.565 34.335 31.823 -0.088 0.000 1.075 13 V HN 0.809 nan 8.190 nan 0.000 0.443 14 S N 2.730 118.401 115.700 -0.047 0.000 2.549 14 S HA 0.584 5.054 4.470 -0.001 0.000 0.297 14 S C -2.712 171.851 174.600 -0.063 0.000 1.115 14 S CA -1.086 57.082 58.200 -0.053 0.000 1.059 14 S CB 1.810 64.984 63.200 -0.044 0.000 1.046 14 S HN 0.677 nan 8.310 nan 0.000 0.506 15 P HA 0.125 nan 4.420 nan 0.000 0.265 15 P C 0.898 178.160 177.300 -0.063 0.000 1.187 15 P CA 0.883 63.944 63.100 -0.066 0.000 0.766 15 P CB 0.271 31.932 31.700 -0.065 0.000 0.820 16 G N 1.879 110.638 108.800 -0.069 0.000 2.299 16 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.237 16 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.237 16 G C 0.098 174.953 174.900 -0.074 0.000 1.027 16 G CA -0.079 44.981 45.100 -0.067 0.000 0.619 16 G HN 0.608 nan 8.290 nan 0.000 0.513 17 E N 1.009 121.162 120.200 -0.078 0.000 2.408 17 E HA 0.525 4.875 4.350 -0.001 0.000 0.259 17 E C 0.808 177.343 176.600 -0.108 0.000 1.110 17 E CA 0.117 56.466 56.400 -0.085 0.000 0.929 17 E CB 0.280 29.930 29.700 -0.083 0.000 0.971 17 E HN 0.733 nan 8.360 nan 0.000 0.438 18 R N 0.932 121.367 120.500 -0.108 0.000 2.297 18 R HA 0.441 4.781 4.340 -0.001 0.000 0.308 18 R C -0.189 176.017 176.300 -0.158 0.000 1.029 18 R CA -0.484 55.540 56.100 -0.126 0.000 0.929 18 R CB 0.289 30.528 30.300 -0.102 0.000 1.046 18 R HN 0.456 nan 8.270 nan 0.000 0.461 19 V N -0.440 119.350 119.914 -0.206 0.000 2.864 19 V HA 0.943 5.063 4.120 -0.001 0.000 0.314 19 V C -0.193 175.697 176.094 -0.341 0.000 1.073 19 V CA -0.219 61.899 62.300 -0.303 0.000 0.956 19 V CB 2.343 33.925 31.823 -0.402 0.000 1.023 19 V HN 1.355 nan 8.190 nan 0.000 0.435 20 S N 2.836 118.291 115.700 -0.408 0.000 2.571 20 S HA 0.811 5.280 4.470 -0.001 0.000 0.284 20 S C -1.184 173.188 174.600 -0.380 0.000 1.128 20 S CA -0.537 57.480 58.200 -0.304 0.000 0.970 20 S CB 1.176 64.292 63.200 -0.139 0.000 1.039 20 S HN 0.703 nan 8.310 nan 0.000 0.485 21 F N 1.382 121.246 119.950 -0.144 0.000 2.422 21 F HA 0.634 5.161 4.527 -0.001 0.000 0.333 21 F C 0.860 176.728 175.800 0.112 0.000 1.095 21 F CA -0.528 57.450 58.000 -0.038 0.000 1.038 21 F CB 1.948 40.888 39.000 -0.099 0.000 1.156 21 F HN 0.559 nan 8.300 nan 0.000 0.483 22 S N 1.617 117.539 115.700 0.371 0.000 2.475 22 S HA 0.523 4.993 4.470 -0.001 0.000 0.298 22 S C -1.133 173.725 174.600 0.430 0.000 1.119 22 S CA -0.641 57.771 58.200 0.353 0.000 1.085 22 S CB 1.451 64.772 63.200 0.202 0.000 1.028 22 S HN 0.777 nan 8.310 nan 0.000 0.489 23 c N 5.085 123.953 118.600 0.447 0.000 2.432 23 c HA 0.589 5.158 4.570 -0.001 0.000 0.334 23 c C -0.690 173.574 174.090 0.291 0.000 1.155 23 c CA -0.645 55.860 56.329 0.294 0.000 1.335 23 c CB -0.227 42.337 42.510 0.089 0.000 1.964 23 c HN 0.967 nan 8.230 nan 0.000 0.444 24 R N 4.057 124.674 120.500 0.195 0.000 2.387 24 R HA 0.702 5.041 4.340 -0.001 0.000 0.314 24 R C -0.155 176.229 176.300 0.140 0.000 0.958 24 R CA -0.198 56.006 56.100 0.174 0.000 0.846 24 R CB 1.848 32.216 30.300 0.113 0.000 1.147 24 R HN 0.831 nan 8.270 nan 0.000 0.447 25 A N 1.224 124.150 122.820 0.176 0.000 2.310 25 A HA 0.215 4.535 4.320 -0.001 0.000 0.299 25 A C 1.116 178.744 177.584 0.073 0.000 1.147 25 A CA -0.521 51.581 52.037 0.108 0.000 0.818 25 A CB 0.833 19.924 19.000 0.152 0.000 1.096 25 A HN 0.889 nan 8.150 nan 0.000 0.495 26 S N 1.134 116.858 115.700 0.040 0.000 2.474 26 S HA -0.013 4.457 4.470 -0.001 0.000 0.235 26 S C 0.570 175.190 174.600 0.033 0.000 0.997 26 S CA 1.037 59.256 58.200 0.032 0.000 0.949 26 S CB -0.294 62.917 63.200 0.019 0.000 0.766 26 S HN 0.760 nan 8.310 nan 0.000 0.517 27 Q N 0.031 119.854 119.800 0.039 0.000 2.511 27 Q HA 0.497 4.836 4.340 -0.001 0.000 0.289 27 Q C -1.210 174.826 176.000 0.059 0.000 1.021 27 Q CA -0.667 55.160 55.803 0.039 0.000 0.785 27 Q CB 1.730 30.486 28.738 0.030 0.000 1.472 27 Q HN 0.147 nan 8.270 nan 0.000 0.411 28 S N 0.908 116.642 115.700 0.057 0.000 2.549 28 S HA 0.211 4.680 4.470 -0.001 0.000 0.286 28 S C 0.438 175.090 174.600 0.087 0.000 1.314 28 S CA -0.110 58.137 58.200 0.079 0.000 1.062 28 S CB -0.020 63.215 63.200 0.058 0.000 0.865 28 S HN 0.560 nan 8.310 nan 0.000 0.498 29 I N 2.202 122.854 120.570 0.137 0.000 3.813 29 I HA 0.494 4.664 4.170 -0.001 0.000 0.323 29 I C 0.970 177.163 176.117 0.127 0.000 1.536 29 I CA -0.374 60.979 61.300 0.089 0.000 1.083 29 I CB -0.467 37.535 38.000 0.003 0.000 1.265 29 I HN 0.848 nan 8.210 nan 0.000 0.507 30 G N 3.064 111.966 108.800 0.170 0.000 2.622 30 G HA2 -0.407 3.553 3.960 -0.001 0.000 0.307 30 G HA3 -0.407 3.553 3.960 -0.001 0.000 0.307 30 G C 0.650 175.722 174.900 0.287 0.000 1.226 30 G CA 1.188 46.393 45.100 0.175 0.000 0.997 30 G HN 0.743 nan 8.290 nan 0.000 0.551 31 T N -2.469 112.221 114.554 0.227 0.000 3.182 31 T HA 0.386 4.736 4.350 -0.001 0.000 0.277 31 T C 0.559 175.327 174.700 0.114 0.000 1.013 31 T CA 0.744 63.008 62.100 0.273 0.000 0.900 31 T CB 0.092 69.118 68.868 0.263 0.000 1.098 31 T HN 0.551 nan 8.240 nan 0.000 0.543 32 N N 1.726 120.421 118.700 -0.008 0.000 3.103 32 N HA 0.225 4.965 4.740 -0.001 0.000 0.305 32 N C -0.993 174.136 175.510 -0.635 0.000 1.232 32 N CA -0.078 52.845 53.050 -0.213 0.000 1.190 32 N CB -0.105 38.317 38.487 -0.108 0.000 1.461 32 N HN 0.379 nan 8.380 nan 0.000 0.538 33 I N 1.815 121.925 120.570 -0.767 0.000 2.533 33 I HA 0.266 4.436 4.170 -0.001 0.000 0.290 33 I C -0.627 174.995 176.117 -0.826 0.000 1.056 33 I CA -0.613 60.124 61.300 -0.939 0.000 1.057 33 I CB 1.556 38.904 38.000 -1.087 0.000 1.240 33 I HN 0.318 nan 8.210 nan 0.000 0.423 34 H N 4.040 122.809 119.070 -0.501 0.000 2.679 34 H HA 0.434 4.989 4.556 -0.001 0.000 0.367 34 H C -1.391 173.695 175.328 -0.403 0.000 1.162 34 H CA -0.541 55.277 56.048 -0.382 0.000 1.181 34 H CB 1.733 31.268 29.762 -0.378 0.000 1.693 34 H HN 0.459 nan 8.280 nan 0.000 0.538 35 W N 1.200 122.381 121.300 -0.198 0.000 2.736 35 W HA 0.472 5.131 4.660 -0.002 0.000 0.335 35 W C -0.981 175.336 176.519 -0.338 0.000 1.059 35 W CA -0.504 56.775 57.345 -0.110 0.000 1.226 35 W CB 1.214 30.654 29.460 -0.035 0.000 1.416 35 W HN 0.385 nan 8.180 nan 0.000 0.505 36 Y N 0.813 121.324 120.300 0.351 0.000 2.499 36 Y HA 0.387 4.937 4.550 -0.001 0.000 0.347 36 Y C -0.087 175.853 175.900 0.067 0.000 0.987 36 Y CA -1.454 56.756 58.100 0.183 0.000 1.044 36 Y CB 2.054 40.626 38.460 0.185 0.000 1.245 36 Y HN 0.315 nan 8.280 nan 0.000 0.461 37 Q N 2.254 122.077 119.800 0.037 0.000 2.274 37 Q HA 0.454 4.794 4.340 -0.001 0.000 0.260 37 Q C -1.489 174.401 176.000 -0.183 0.000 0.974 37 Q CA -0.872 54.719 55.803 -0.353 0.000 0.876 37 Q CB 1.911 30.427 28.738 -0.370 0.000 1.297 37 Q HN 0.808 nan 8.270 nan 0.000 0.446 38 Q N 3.564 123.204 119.800 -0.267 0.000 2.350 38 Q HA 0.347 4.686 4.340 -0.001 0.000 0.255 38 Q C -1.345 174.585 176.000 -0.116 0.000 0.951 38 Q CA -0.439 55.310 55.803 -0.090 0.000 0.751 38 Q CB 1.354 30.136 28.738 0.073 0.000 1.296 38 Q HN 0.650 nan 8.270 nan 0.000 0.453 39 R N 0.853 121.303 120.500 -0.083 0.000 2.577 39 R HA 0.337 4.676 4.340 -0.001 0.000 0.269 39 R C -0.185 176.100 176.300 -0.024 0.000 1.084 39 R CA -0.370 55.698 56.100 -0.053 0.000 1.163 39 R CB 0.675 30.954 30.300 -0.035 0.000 1.100 39 R HN 0.504 nan 8.270 nan 0.000 0.547 40 T N 3.458 118.007 114.554 -0.009 0.000 2.849 40 T HA -0.079 4.270 4.350 -0.001 0.000 0.289 40 T C 0.465 175.163 174.700 -0.003 0.000 1.010 40 T CA 0.384 62.485 62.100 0.002 0.000 1.161 40 T CB -0.205 68.669 68.868 0.010 0.000 0.989 40 T HN 0.658 nan 8.240 nan 0.000 0.523 41 N N 0.343 119.041 118.700 -0.003 0.000 2.708 41 N HA -0.145 4.595 4.740 -0.001 0.000 0.251 41 N C 0.397 175.897 175.510 -0.016 0.000 1.123 41 N CA 1.300 54.345 53.050 -0.009 0.000 0.739 41 N CB -1.199 37.284 38.487 -0.006 0.000 1.113 41 N HN 0.863 nan 8.380 nan 0.000 0.561 42 G N -1.192 107.597 108.800 -0.019 0.000 2.597 42 G HA2 0.649 4.609 3.960 -0.001 0.000 0.317 42 G HA3 0.649 4.609 3.960 -0.001 0.000 0.317 42 G C -0.322 174.559 174.900 -0.033 0.000 1.230 42 G CA -0.206 44.880 45.100 -0.024 0.000 0.996 42 G HN 0.078 nan 8.290 nan 0.000 0.490 43 S N 0.508 116.187 115.700 -0.035 0.000 2.646 43 S HA 0.554 5.024 4.470 -0.001 0.000 0.276 43 S C -2.249 172.329 174.600 -0.038 0.000 1.222 43 S CA -0.690 57.480 58.200 -0.050 0.000 1.014 43 S CB 1.467 64.639 63.200 -0.047 0.000 0.991 43 S HN 0.401 nan 8.310 nan 0.000 0.533 44 P HA 0.163 nan 4.420 nan 0.000 0.268 44 P C -0.635 176.720 177.300 0.091 0.000 1.208 44 P CA -0.102 62.998 63.100 0.001 0.000 0.777 44 P CB 0.397 32.002 31.700 -0.159 0.000 0.875 45 R N 2.524 123.120 120.500 0.160 0.000 2.483 45 R HA 0.373 4.713 4.340 -0.001 0.000 0.303 45 R C -1.209 175.160 176.300 0.116 0.000 0.987 45 R CA -1.020 55.141 56.100 0.102 0.000 0.881 45 R CB 0.615 30.910 30.300 -0.009 0.000 1.177 45 R HN 0.335 nan 8.270 nan 0.000 0.451 46 L N 5.934 127.193 121.223 0.060 0.000 2.477 46 L HA 0.119 4.459 4.340 -0.001 0.000 0.272 46 L C -0.043 176.704 176.870 -0.205 0.000 1.157 46 L CA 0.645 55.345 54.840 -0.233 0.000 0.889 46 L CB 0.646 42.586 42.059 -0.198 0.000 1.158 46 L HN 0.862 nan 8.230 nan 0.000 0.473 47 L N 5.140 126.225 121.223 -0.230 0.000 2.349 47 L HA 0.311 4.651 4.340 -0.001 0.000 0.200 47 L C -0.028 176.783 176.870 -0.098 0.000 1.064 47 L CA 0.212 54.929 54.840 -0.205 0.000 0.821 47 L CB 0.134 42.038 42.059 -0.257 0.000 1.027 47 L HN 0.477 nan 8.230 nan 0.000 0.476 48 I N -0.303 120.253 120.570 -0.024 0.000 2.722 48 I HA 0.236 4.406 4.170 -0.001 0.000 0.295 48 I C -0.693 175.478 176.117 0.091 0.000 1.161 48 I CA -0.410 60.934 61.300 0.073 0.000 1.032 48 I CB 2.212 40.307 38.000 0.158 0.000 1.244 48 I HN 0.001 nan 8.210 nan 0.000 0.421 49 K N 4.366 124.834 120.400 0.114 0.000 2.328 49 K HA 0.584 4.904 4.320 -0.001 0.000 0.246 49 K C -0.956 175.822 176.600 0.296 0.000 0.955 49 K CA -0.718 55.669 56.287 0.166 0.000 0.817 49 K CB 1.286 33.779 32.500 -0.012 0.000 1.208 49 K HN 0.504 nan 8.250 nan 0.000 0.432 50 Y N 0.930 121.415 120.300 0.309 0.000 3.168 50 Y HA -0.357 4.192 4.550 -0.001 0.000 0.207 50 Y C 1.017 176.986 175.900 0.114 0.000 1.280 50 Y CA 0.969 59.147 58.100 0.129 0.000 1.235 50 Y CB -2.083 36.454 38.460 0.128 0.000 1.370 50 Y HN 1.077 nan 8.280 nan 0.000 0.537 51 A N -1.490 121.441 122.820 0.185 0.000 2.617 51 A HA -0.410 3.909 4.320 -0.001 0.000 0.236 51 A C 1.648 179.415 177.584 0.306 0.000 0.551 51 A CA 2.694 54.905 52.037 0.291 0.000 1.144 51 A CB -2.069 17.145 19.000 0.357 0.000 1.384 51 A HN 1.690 nan 8.150 nan 0.000 0.694 52 S N -0.826 115.021 115.700 0.244 0.000 2.820 52 S HA 0.331 4.801 4.470 -0.001 0.000 0.265 52 S C -0.126 174.564 174.600 0.150 0.000 1.043 52 S CA 0.537 58.848 58.200 0.184 0.000 1.245 52 S CB 0.020 63.313 63.200 0.155 0.000 1.187 52 S HN 0.715 nan 8.310 nan 0.000 0.673 53 E N 3.048 123.350 120.200 0.171 0.000 2.289 53 E HA 0.407 4.756 4.350 -0.001 0.000 0.278 53 E C -0.086 176.577 176.600 0.104 0.000 1.032 53 E CA -0.197 56.284 56.400 0.135 0.000 0.854 53 E CB 1.085 30.883 29.700 0.164 0.000 1.046 53 E HN 0.522 nan 8.360 nan 0.000 0.409 54 S N 2.391 118.137 115.700 0.077 0.000 2.592 54 S HA 0.387 4.857 4.470 -0.001 0.000 0.271 54 S C -0.084 174.539 174.600 0.038 0.000 1.326 54 S CA -0.722 57.512 58.200 0.057 0.000 1.024 54 S CB 0.592 63.824 63.200 0.055 0.000 0.921 54 S HN 0.317 nan 8.310 nan 0.000 0.527 55 I N 1.575 122.155 120.570 0.017 0.000 2.493 55 I HA 0.351 4.521 4.170 -0.001 0.000 0.298 55 I C 0.476 176.594 176.117 0.002 0.000 0.998 55 I CA -0.156 61.142 61.300 -0.003 0.000 1.137 55 I CB 1.824 39.801 38.000 -0.038 0.000 1.310 55 I HN 0.719 nan 8.210 nan 0.000 0.445 56 S N 3.563 119.265 115.700 0.004 0.000 2.552 56 S HA 0.362 4.832 4.470 -0.001 0.000 0.289 56 S C 1.113 175.716 174.600 0.004 0.000 1.304 56 S CA 0.853 59.058 58.200 0.008 0.000 1.063 56 S CB 0.182 63.386 63.200 0.007 0.000 0.848 56 S HN 1.120 nan 8.310 nan 0.000 0.499 57 G N 2.439 111.247 108.800 0.013 0.000 2.176 57 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.253 57 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.253 57 G C 0.038 174.948 174.900 0.017 0.000 0.979 57 G CA -0.303 44.805 45.100 0.014 0.000 0.641 57 G HN 0.563 nan 8.290 nan 0.000 0.530 58 I N 1.679 122.259 120.570 0.017 0.000 2.353 58 I HA 0.341 4.511 4.170 -0.001 0.000 0.293 58 I C -1.657 174.529 176.117 0.116 0.000 0.992 58 I CA -3.005 58.308 61.300 0.022 0.000 1.268 58 I CB 0.654 38.627 38.000 -0.044 0.000 1.387 58 I HN -0.147 nan 8.210 nan 0.000 0.478 59 P HA 0.005 nan 4.420 nan 0.000 0.264 59 P C 0.989 178.430 177.300 0.236 0.000 1.183 59 P CA 0.146 63.385 63.100 0.233 0.000 0.763 59 P CB 0.492 32.380 31.700 0.315 0.000 0.807 60 S N 3.751 119.522 115.700 0.118 0.000 2.440 60 S HA -0.245 4.225 4.470 -0.001 0.000 0.238 60 S C 1.516 176.147 174.600 0.051 0.000 1.010 60 S CA 0.947 59.196 58.200 0.081 0.000 0.972 60 S CB -0.675 62.549 63.200 0.040 0.000 0.774 60 S HN 0.603 nan 8.310 nan 0.000 0.501 61 R N 0.000 120.493 120.500 -0.011 0.000 2.285 61 R HA 0.126 4.465 4.340 -0.001 0.000 0.213 61 R C -0.340 175.830 176.300 -0.218 0.000 1.068 61 R CA 0.382 56.388 56.100 -0.156 0.000 1.004 61 R CB -0.611 29.521 30.300 -0.281 0.000 0.873 61 R HN 0.430 nan 8.270 nan 0.000 0.467 62 F N 1.810 121.751 119.950 -0.015 0.000 2.394 62 F HA 0.329 4.855 4.527 -0.001 0.000 0.340 62 F C 0.565 176.342 175.800 -0.038 0.000 1.105 62 F CA -0.259 57.721 58.000 -0.034 0.000 1.124 62 F CB 1.668 40.657 39.000 -0.019 0.000 1.145 62 F HN 0.100 nan 8.300 nan 0.000 0.505 63 S N 1.090 116.860 115.700 0.117 0.000 2.596 63 S HA 0.923 5.392 4.470 -0.001 0.000 0.270 63 S C -0.824 173.776 174.600 -0.000 0.000 1.155 63 S CA -0.775 57.461 58.200 0.059 0.000 0.827 63 S CB 1.665 64.885 63.200 0.035 0.000 1.130 63 S HN 0.967 nan 8.310 nan 0.000 0.467 64 G N -0.026 108.795 108.800 0.035 0.000 2.619 64 G HA2 0.806 4.765 3.960 -0.001 0.000 0.296 64 G HA3 0.806 4.765 3.960 -0.001 0.000 0.296 64 G C -0.804 174.177 174.900 0.135 0.000 1.334 64 G CA -0.313 44.818 45.100 0.051 0.000 0.934 64 G HN 1.759 nan 8.290 nan 0.000 0.476 65 S N -1.439 114.379 115.700 0.196 0.000 2.643 65 S HA 0.944 5.413 4.470 -0.001 0.000 0.270 65 S C -0.194 174.554 174.600 0.247 0.000 1.166 65 S CA 0.044 58.353 58.200 0.182 0.000 0.815 65 S CB 1.580 64.837 63.200 0.095 0.000 1.139 65 S HN 2.712 nan 8.310 nan 0.000 0.472 66 G N -0.357 108.521 108.800 0.129 0.000 2.525 66 G HA2 0.426 4.386 3.960 -0.001 0.000 0.685 66 G HA3 0.426 4.386 3.960 -0.001 0.000 0.685 66 G C -0.719 174.126 174.900 -0.092 0.000 1.285 66 G CA -0.174 44.880 45.100 -0.077 0.000 0.849 66 G HN 1.781 nan 8.290 nan 0.000 0.653 67 S N -0.109 115.378 115.700 -0.356 0.000 2.535 67 S HA 0.896 5.366 4.470 -0.001 0.000 0.272 67 S C 0.871 175.316 174.600 -0.257 0.000 1.149 67 S CA 1.421 59.545 58.200 -0.127 0.000 0.888 67 S CB 1.097 64.298 63.200 0.002 0.000 1.110 67 S HN 2.957 nan 8.310 nan 0.000 0.463 68 G N 3.035 111.814 108.800 -0.034 0.000 3.692 68 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.265 68 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.265 68 G C 0.872 175.795 174.900 0.039 0.000 1.733 68 G CA 1.149 46.242 45.100 -0.011 0.000 1.144 68 G HN 1.875 nan 8.290 nan 0.000 0.602 69 T N -2.565 111.916 114.554 -0.123 0.000 2.954 69 T HA 0.379 4.729 4.350 -0.001 0.000 0.252 69 T C -0.012 174.637 174.700 -0.085 0.000 0.983 69 T CA 1.093 63.208 62.100 0.024 0.000 0.941 69 T CB 0.766 69.650 68.868 0.027 0.000 1.141 69 T HN 0.407 nan 8.240 nan 0.000 0.500 70 D N 1.357 121.516 120.400 -0.401 0.000 2.349 70 D HA 0.552 5.192 4.640 -0.001 0.000 0.232 70 D C -1.295 174.667 176.300 -0.564 0.000 1.071 70 D CA -0.256 53.574 54.000 -0.284 0.000 0.832 70 D CB 1.051 41.762 40.800 -0.148 0.000 1.086 70 D HN 0.275 nan 8.370 nan 0.000 0.504 71 F N 0.258 120.298 119.950 0.150 0.000 2.561 71 F HA 0.455 4.983 4.527 0.001 0.000 0.321 71 F C 0.698 176.714 175.800 0.360 0.000 1.065 71 F CA -0.635 57.513 58.000 0.246 0.000 0.934 71 F CB 2.212 41.365 39.000 0.255 0.000 1.215 71 F HN -0.112 nan 8.300 nan 0.000 0.471 72 T N 3.156 118.009 114.554 0.499 0.000 2.881 72 T HA 0.512 4.861 4.350 -0.001 0.000 0.290 72 T C -1.563 173.153 174.700 0.026 0.000 1.000 72 T CA -0.471 61.800 62.100 0.285 0.000 0.978 72 T CB 1.653 70.596 68.868 0.125 0.000 0.997 72 T HN 0.427 nan 8.240 nan 0.000 0.443 73 L N 2.981 123.967 121.223 -0.396 0.000 2.296 73 L HA 0.776 5.115 4.340 -0.001 0.000 0.286 73 L C -0.511 176.235 176.870 -0.206 0.000 1.023 73 L CA 0.169 54.533 54.840 -0.793 0.000 0.812 73 L CB 1.378 42.379 42.059 -1.764 0.000 1.223 73 L HN 0.580 nan 8.230 nan 0.000 0.421 74 S N 5.660 121.280 115.700 -0.133 0.000 2.513 74 S HA 0.714 5.183 4.470 -0.001 0.000 0.299 74 S C -0.600 173.944 174.600 -0.092 0.000 1.087 74 S CA -0.453 57.699 58.200 -0.080 0.000 1.012 74 S CB 1.429 64.584 63.200 -0.074 0.000 1.044 74 S HN 0.527 nan 8.310 nan 0.000 0.485 75 I N 3.441 123.917 120.570 -0.156 0.000 2.439 75 I HA 0.264 4.434 4.170 -0.001 0.000 0.283 75 I C -0.718 175.262 176.117 -0.228 0.000 1.023 75 I CA -0.878 60.249 61.300 -0.289 0.000 1.100 75 I CB 1.427 39.215 38.000 -0.353 0.000 1.238 75 I HN 0.621 nan 8.210 nan 0.000 0.445 76 N N 4.145 122.723 118.700 -0.203 0.000 2.458 76 N HA 0.174 4.913 4.740 -0.001 0.000 0.270 76 N C 0.055 175.471 175.510 -0.158 0.000 1.102 76 N CA -0.224 52.739 53.050 -0.146 0.000 0.967 76 N CB 1.479 39.902 38.487 -0.106 0.000 1.078 76 N HN 0.561 nan 8.380 nan 0.000 0.471 77 S N 0.788 116.410 115.700 -0.130 0.000 3.391 77 S HA -0.170 4.300 4.470 -0.001 0.000 0.458 77 S C -0.154 174.360 174.600 -0.144 0.000 0.812 77 S CA 0.149 58.279 58.200 -0.117 0.000 1.366 77 S CB -1.072 62.072 63.200 -0.094 0.000 0.943 77 S HN 0.775 nan 8.310 nan 0.000 0.680 78 V N 4.227 124.055 119.914 -0.143 0.000 2.811 78 V HA 0.456 4.575 4.120 -0.001 0.000 0.302 78 V C 0.569 176.606 176.094 -0.094 0.000 1.063 78 V CA 0.328 62.542 62.300 -0.142 0.000 1.088 78 V CB 1.311 33.062 31.823 -0.119 0.000 0.982 78 V HN 0.783 nan 8.190 nan 0.000 0.485 79 E N 2.947 123.103 120.200 -0.072 0.000 2.263 79 E HA 0.305 4.655 4.350 -0.001 0.000 0.264 79 E C 0.845 177.438 176.600 -0.012 0.000 0.923 79 E CA 0.095 56.471 56.400 -0.039 0.000 0.802 79 E CB 1.716 31.399 29.700 -0.028 0.000 1.228 79 E HN 0.799 nan 8.360 nan 0.000 0.417 80 S N 1.188 116.876 115.700 -0.021 0.000 2.420 80 S HA -0.231 4.238 4.470 -0.001 0.000 0.237 80 S C 1.190 175.795 174.600 0.007 0.000 1.023 80 S CA 1.476 59.662 58.200 -0.023 0.000 0.991 80 S CB -0.341 62.831 63.200 -0.046 0.000 0.792 80 S HN 0.484 nan 8.310 nan 0.000 0.488 81 E N 1.487 121.704 120.200 0.027 0.000 2.482 81 E HA 0.063 4.412 4.350 -0.001 0.000 0.196 81 E C 0.904 177.570 176.600 0.110 0.000 1.047 81 E CA 0.699 57.131 56.400 0.053 0.000 0.869 81 E CB -0.288 29.445 29.700 0.054 0.000 0.836 81 E HN 0.557 nan 8.360 nan 0.000 0.520 82 D N 0.396 120.883 120.400 0.145 0.000 2.363 82 D HA 0.005 4.645 4.640 -0.001 0.000 0.226 82 D C 0.365 176.849 176.300 0.307 0.000 1.020 82 D CA 0.144 54.313 54.000 0.281 0.000 0.892 82 D CB 0.058 41.006 40.800 0.247 0.000 0.900 82 D HN 0.250 nan 8.370 nan 0.000 0.531 83 I N 1.374 122.049 120.570 0.175 0.000 2.828 83 I HA 0.057 4.227 4.170 -0.001 0.000 0.292 83 I C 0.697 176.893 176.117 0.131 0.000 1.206 83 I CA 0.374 61.767 61.300 0.155 0.000 1.420 83 I CB 0.088 38.125 38.000 0.062 0.000 1.368 83 I HN -0.012 nan 8.210 nan 0.000 0.556 84 A N 6.171 129.082 122.820 0.152 0.000 2.375 84 A HA 0.378 4.697 4.320 -0.001 0.000 0.299 84 A C -1.739 175.804 177.584 -0.069 0.000 1.044 84 A CA -0.800 51.213 52.037 -0.040 0.000 0.585 84 A CB 0.785 19.628 19.000 -0.262 0.000 1.438 84 A HN 0.528 nan 8.150 nan 0.000 0.574 85 D N -0.235 120.011 120.400 -0.256 0.000 2.181 85 D HA 0.641 5.281 4.640 -0.001 0.000 0.248 85 D C -1.586 174.333 176.300 -0.635 0.000 1.020 85 D CA 0.611 54.423 54.000 -0.315 0.000 0.891 85 D CB 1.232 41.836 40.800 -0.328 0.000 1.187 85 D HN 0.353 nan 8.370 nan 0.000 0.443 86 Y N 0.821 120.840 120.300 -0.469 0.000 2.409 86 Y HA 0.390 4.939 4.550 -0.000 0.000 0.343 86 Y C -0.595 175.104 175.900 -0.335 0.000 0.973 86 Y CA -0.750 57.131 58.100 -0.365 0.000 1.064 86 Y CB 1.471 39.564 38.460 -0.611 0.000 1.207 86 Y HN 0.245 nan 8.280 nan 0.000 0.452 87 Y N 1.258 121.751 120.300 0.321 0.000 2.512 87 Y HA 0.612 5.162 4.550 -0.001 0.000 0.348 87 Y C -0.140 175.894 175.900 0.223 0.000 0.990 87 Y CA -1.297 56.962 58.100 0.266 0.000 1.033 87 Y CB 1.637 40.209 38.460 0.186 0.000 1.259 87 Y HN 0.728 nan 8.280 nan 0.000 0.461 88 c N 0.815 119.427 118.600 0.020 0.000 2.470 88 c HA 0.853 5.423 4.570 -0.001 0.000 0.341 88 c C -0.743 173.190 174.090 -0.261 0.000 1.190 88 c CA -0.739 55.236 56.329 -0.590 0.000 1.904 88 c CB 1.398 43.135 42.510 -1.288 0.000 2.354 88 c HN 0.918 nan 8.230 nan 0.000 0.509 89 Q N 1.313 120.840 119.800 -0.456 0.000 2.315 89 Q HA 0.557 4.897 4.340 -0.001 0.000 0.273 89 Q C -1.510 174.094 176.000 -0.660 0.000 1.053 89 Q CA -0.132 55.294 55.803 -0.628 0.000 0.817 89 Q CB 2.201 30.477 28.738 -0.770 0.000 1.326 89 Q HN 0.939 nan 8.270 nan 0.000 0.423 90 Q N 1.828 121.272 119.800 -0.593 0.000 2.306 90 Q HA 0.494 4.833 4.340 -0.001 0.000 0.265 90 Q C -1.078 174.657 176.000 -0.441 0.000 1.022 90 Q CA -0.482 55.001 55.803 -0.532 0.000 0.853 90 Q CB 1.550 30.055 28.738 -0.388 0.000 1.327 90 Q HN 0.628 nan 8.270 nan 0.000 0.449 91 N N 0.683 119.156 118.700 -0.377 0.000 2.475 91 N HA 0.109 4.849 4.740 -0.001 0.000 0.272 91 N C -0.451 174.999 175.510 -0.099 0.000 1.482 91 N CA 0.024 52.945 53.050 -0.216 0.000 0.863 91 N CB 0.167 38.564 38.487 -0.151 0.000 1.400 91 N HN 0.779 nan 8.380 nan 0.000 0.489 92 N N -0.251 118.389 118.700 -0.101 0.000 2.354 92 N HA 0.072 4.812 4.740 -0.001 0.000 0.179 92 N C -0.906 174.614 175.510 0.015 0.000 1.021 92 N CA 0.796 53.835 53.050 -0.018 0.000 0.887 92 N CB 0.206 38.684 38.487 -0.015 0.000 0.974 92 N HN 0.210 nan 8.380 nan 0.000 0.437 93 N N -0.905 117.794 118.700 -0.002 0.000 2.295 93 N HA 0.191 4.931 4.740 -0.001 0.000 0.293 93 N C -1.888 173.668 175.510 0.076 0.000 1.040 93 N CA -0.631 52.450 53.050 0.052 0.000 0.840 93 N CB 0.890 39.397 38.487 0.035 0.000 1.468 93 N HN 0.179 nan 8.380 nan 0.000 0.478 94 W N 4.805 126.087 121.300 -0.030 0.000 2.216 94 W HA 0.331 4.990 4.660 -0.001 0.000 0.326 94 W C -1.919 174.583 176.519 -0.027 0.000 1.319 94 W CA -0.716 56.612 57.345 -0.028 0.000 1.213 94 W CB 0.515 29.965 29.460 -0.016 0.000 1.171 94 W HN 0.383 nan 8.180 nan 0.000 0.557 95 P HA 0.116 nan 4.420 nan 0.000 0.282 95 P C -0.631 176.341 177.300 -0.546 0.000 1.259 95 P CA -0.459 61.917 63.100 -1.206 0.000 0.826 95 P CB 1.455 32.304 31.700 -1.418 0.000 1.064 96 T N 1.105 115.374 114.554 -0.474 0.000 2.940 96 T HA 0.333 4.683 4.350 -0.001 0.000 0.309 96 T C 0.048 174.533 174.700 -0.358 0.000 1.056 96 T CA 0.377 62.264 62.100 -0.355 0.000 1.137 96 T CB -0.512 68.170 68.868 -0.310 0.000 0.976 96 T HN 0.674 nan 8.240 nan 0.000 0.547 97 T N 2.016 116.337 114.554 -0.387 0.000 2.901 97 T HA 0.758 5.107 4.350 -0.001 0.000 0.293 97 T C -1.077 173.377 174.700 -0.409 0.000 1.084 97 T CA -0.825 61.117 62.100 -0.263 0.000 1.008 97 T CB 1.169 69.938 68.868 -0.166 0.000 1.170 97 T HN 0.415 nan 8.240 nan 0.000 0.509 98 F N -0.303 119.544 119.950 -0.171 0.000 2.579 98 F HA 0.736 5.263 4.527 -0.001 0.000 0.324 98 F C 1.091 176.831 175.800 -0.100 0.000 1.058 98 F CA -0.753 57.151 58.000 -0.160 0.000 0.944 98 F CB 1.687 40.552 39.000 -0.225 0.000 1.245 98 F HN 1.016 nan 8.300 nan 0.000 0.477 99 G N -0.164 108.733 108.800 0.161 0.000 2.599 99 G HA2 0.435 4.395 3.960 -0.001 0.000 0.264 99 G HA3 0.435 4.395 3.960 -0.001 0.000 0.264 99 G C 0.431 175.475 174.900 0.240 0.000 1.200 99 G CA -0.165 45.025 45.100 0.150 0.000 0.896 99 G HN 0.889 nan 8.290 nan 0.000 0.536 100 A N -0.723 122.221 122.820 0.207 0.000 2.235 100 A HA 0.537 4.856 4.320 -0.001 0.000 0.208 100 A C 1.494 179.287 177.584 0.348 0.000 1.172 100 A CA 1.299 53.471 52.037 0.225 0.000 0.786 100 A CB -0.974 18.110 19.000 0.139 0.000 0.804 100 A HN 2.552 nan 8.150 nan 0.000 0.479 101 G N -2.121 106.884 108.800 0.343 0.000 2.712 101 G HA2 0.046 4.005 3.960 -0.001 0.000 0.686 101 G HA3 0.046 4.005 3.960 -0.001 0.000 0.686 101 G C -0.424 174.517 174.900 0.068 0.000 1.321 101 G CA -0.295 44.844 45.100 0.064 0.000 0.813 101 G HN 0.681 nan 8.290 nan 0.000 0.599 102 T N 1.305 115.892 114.554 0.055 0.000 2.841 102 T HA 0.542 4.892 4.350 -0.001 0.000 0.285 102 T C 0.164 174.984 174.700 0.199 0.000 0.991 102 T CA -0.541 61.681 62.100 0.204 0.000 0.966 102 T CB 1.581 70.707 68.868 0.430 0.000 0.962 102 T HN 0.731 nan 8.240 nan 0.000 0.438 103 K N 3.351 123.860 120.400 0.181 0.000 2.227 103 K HA 0.509 4.829 4.320 -0.001 0.000 0.280 103 K C -0.771 175.989 176.600 0.268 0.000 1.041 103 K CA -0.777 55.620 56.287 0.185 0.000 0.905 103 K CB 0.595 33.170 32.500 0.124 0.000 1.068 103 K HN 0.322 nan 8.250 nan 0.000 0.470 104 L N 4.275 125.708 121.223 0.350 0.000 2.276 104 L HA 0.305 4.644 4.340 -0.001 0.000 0.286 104 L C -0.996 175.996 176.870 0.205 0.000 1.061 104 L CA 0.374 55.404 54.840 0.317 0.000 0.807 104 L CB 1.063 43.402 42.059 0.466 0.000 1.177 104 L HN 0.688 nan 8.230 nan 0.000 0.429 105 E N 5.387 125.675 120.200 0.148 0.000 2.199 105 E HA 0.419 4.769 4.350 -0.001 0.000 0.269 105 E C -1.331 175.324 176.600 0.092 0.000 0.899 105 E CA -0.939 55.543 56.400 0.138 0.000 0.772 105 E CB 2.203 32.008 29.700 0.175 0.000 1.155 105 E HN 0.373 nan 8.360 nan 0.000 0.408 106 L N 3.052 124.310 121.223 0.059 0.000 2.282 106 L HA 0.350 4.689 4.340 -0.001 0.000 0.288 106 L C 0.189 177.025 176.870 -0.057 0.000 1.033 106 L CA -0.314 54.520 54.840 -0.011 0.000 0.807 106 L CB 1.112 43.136 42.059 -0.058 0.000 1.209 106 L HN 0.447 nan 8.230 nan 0.000 0.423 107 K N 3.631 123.999 120.400 -0.053 0.000 2.168 107 K HA 0.464 4.783 4.320 -0.001 0.000 0.258 107 K C -0.009 176.399 176.600 -0.320 0.000 1.010 107 K CA -0.427 55.804 56.287 -0.093 0.000 0.929 107 K CB 1.416 33.926 32.500 0.016 0.000 0.998 107 K HN 0.459 nan 8.250 nan 0.000 0.479 108 R N 0.154 120.339 120.500 -0.524 0.000 2.741 108 R HA 0.116 4.456 4.340 -0.001 0.000 0.274 108 R C -1.228 174.917 176.300 -0.258 0.000 1.029 108 R CA -0.489 55.335 56.100 -0.460 0.000 0.880 108 R CB 1.271 31.144 30.300 -0.712 0.000 1.264 108 R HN 0.860 nan 8.270 nan 0.000 0.465 109 T N -0.491 114.006 114.554 -0.095 0.000 2.860 109 T HA 0.285 4.634 4.350 -0.001 0.000 0.299 109 T C 0.649 175.462 174.700 0.188 0.000 1.045 109 T CA -0.666 61.465 62.100 0.053 0.000 1.071 109 T CB 0.894 69.786 68.868 0.039 0.000 0.985 109 T HN 0.255 nan 8.240 nan 0.000 0.537 110 V N 1.583 121.647 119.914 0.249 0.000 2.763 110 V HA 0.443 4.563 4.120 -0.001 0.000 0.306 110 V C 0.699 176.951 176.094 0.263 0.000 1.059 110 V CA 0.231 62.724 62.300 0.323 0.000 1.138 110 V CB 0.001 31.958 31.823 0.224 0.000 0.940 110 V HN 1.274 nan 8.190 nan 0.000 0.489 111 A N 4.255 127.267 122.820 0.321 0.000 2.408 111 A HA 0.816 5.135 4.320 -0.001 0.000 0.295 111 A C -0.177 177.512 177.584 0.174 0.000 1.040 111 A CA -0.145 52.020 52.037 0.214 0.000 0.707 111 A CB 1.325 20.436 19.000 0.186 0.000 1.235 111 A HN 1.351 nan 8.150 nan 0.000 0.418 112 A N 4.038 126.915 122.820 0.095 0.000 2.371 112 A HA 0.736 5.056 4.320 -0.001 0.000 0.257 112 A C -2.145 175.407 177.584 -0.053 0.000 1.089 112 A CA -1.257 50.763 52.037 -0.028 0.000 0.794 112 A CB -0.258 18.753 19.000 0.019 0.000 1.029 112 A HN 0.615 nan 8.150 nan 0.000 0.488 113 P HA 0.200 nan 4.420 nan 0.000 0.274 113 P C -0.531 176.746 177.300 -0.038 0.000 1.231 113 P CA -0.151 62.921 63.100 -0.046 0.000 0.790 113 P CB 0.986 32.511 31.700 -0.293 0.000 0.951 114 S N 0.678 116.404 115.700 0.043 0.000 2.480 114 S HA 0.380 4.849 4.470 -0.001 0.000 0.286 114 S C 0.047 174.583 174.600 -0.105 0.000 1.180 114 S CA -0.589 57.579 58.200 -0.053 0.000 1.075 114 S CB 0.682 63.927 63.200 0.074 0.000 0.996 114 S HN 0.200 nan 8.310 nan 0.000 0.487 115 V N 4.194 123.894 119.914 -0.356 0.000 2.483 115 V HA 0.643 4.762 4.120 -0.001 0.000 0.295 115 V C -0.960 174.770 176.094 -0.607 0.000 1.035 115 V CA -0.602 61.516 62.300 -0.302 0.000 0.896 115 V CB 0.816 32.499 31.823 -0.233 0.000 0.986 115 V HN 0.764 nan 8.190 nan 0.000 0.447 116 F N 3.633 123.498 119.950 -0.143 0.000 2.578 116 F HA 0.657 5.183 4.527 -0.001 0.000 0.311 116 F C -0.301 175.271 175.800 -0.379 0.000 1.094 116 F CA -0.586 57.240 58.000 -0.289 0.000 0.923 116 F CB 1.906 40.665 39.000 -0.401 0.000 1.230 116 F HN 0.326 nan 8.300 nan 0.000 0.450 117 I N 2.449 122.896 120.570 -0.204 0.000 2.530 117 I HA 0.623 4.792 4.170 -0.001 0.000 0.297 117 I C -1.716 174.266 176.117 -0.224 0.000 1.011 117 I CA -0.736 60.534 61.300 -0.050 0.000 1.107 117 I CB 1.448 39.576 38.000 0.214 0.000 1.285 117 I HN 0.449 nan 8.210 nan 0.000 0.436 118 F N 7.408 127.506 119.950 0.247 0.000 2.518 118 F HA 0.553 5.080 4.527 -0.001 0.000 0.323 118 F C -2.245 173.526 175.800 -0.048 0.000 1.129 118 F CA -2.087 55.949 58.000 0.060 0.000 0.920 118 F CB 1.581 40.615 39.000 0.056 0.000 1.160 118 F HN 0.237 nan 8.300 nan 0.000 0.440 119 P HA 0.284 nan 4.420 nan 0.000 0.278 119 P C -2.718 174.455 177.300 -0.211 0.000 1.258 119 P CA -1.682 61.127 63.100 -0.485 0.000 0.811 119 P CB 0.680 31.705 31.700 -1.126 0.000 1.063 120 P HA 0.039 nan 4.420 nan 0.000 0.272 120 P C 0.054 177.233 177.300 -0.202 0.000 1.230 120 P CA 0.079 63.016 63.100 -0.272 0.000 0.788 120 P CB 0.350 31.750 31.700 -0.499 0.000 0.949 121 S N 0.247 115.855 115.700 -0.153 0.000 2.632 121 S HA 0.175 4.645 4.470 -0.001 0.000 0.271 121 S C 0.790 175.335 174.600 -0.092 0.000 1.260 121 S CA -0.513 57.623 58.200 -0.106 0.000 1.010 121 S CB 0.582 63.727 63.200 -0.090 0.000 0.965 121 S HN 0.332 nan 8.310 nan 0.000 0.534 122 D N 0.648 121.015 120.400 -0.055 0.000 2.178 122 D HA -0.091 4.548 4.640 -0.001 0.000 0.202 122 D C 1.685 177.963 176.300 -0.036 0.000 0.974 122 D CA 1.127 55.108 54.000 -0.031 0.000 0.841 122 D CB -0.249 40.544 40.800 -0.011 0.000 0.953 122 D HN 0.854 nan 8.370 nan 0.000 0.478 123 E N 0.727 120.901 120.200 -0.043 0.000 2.058 123 E HA -0.240 4.110 4.350 -0.001 0.000 0.194 123 E C 2.002 178.573 176.600 -0.048 0.000 0.997 123 E CA 1.033 57.409 56.400 -0.041 0.000 0.801 123 E CB 0.059 29.733 29.700 -0.043 0.000 0.746 123 E HN 0.244 nan 8.360 nan 0.000 0.450 124 Q N 0.329 120.089 119.800 -0.067 0.000 2.079 124 Q HA -0.149 4.191 4.340 -0.001 0.000 0.200 124 Q C 2.444 178.400 176.000 -0.073 0.000 0.974 124 Q CA 1.009 56.767 55.803 -0.076 0.000 0.840 124 Q CB -0.072 28.605 28.738 -0.101 0.000 0.898 124 Q HN 0.373 nan 8.270 nan 0.000 0.430 125 L N 0.616 121.790 121.223 -0.081 0.000 2.129 125 L HA -0.244 4.096 4.340 -0.001 0.000 0.212 125 L C 2.327 179.183 176.870 -0.024 0.000 1.087 125 L CA 1.491 56.296 54.840 -0.058 0.000 0.757 125 L CB -0.338 41.703 42.059 -0.031 0.000 0.896 125 L HN 0.183 nan 8.230 nan 0.000 0.434 126 K N -0.204 120.183 120.400 -0.022 0.000 2.281 126 K HA -0.141 4.179 4.320 -0.001 0.000 0.203 126 K C 2.134 178.725 176.600 -0.014 0.000 1.046 126 K CA 1.451 57.731 56.287 -0.012 0.000 0.938 126 K CB -0.126 32.366 32.500 -0.013 0.000 0.737 126 K HN 0.360 nan 8.250 nan 0.000 0.458 127 S N -1.186 114.499 115.700 -0.024 0.000 2.562 127 S HA 0.093 4.562 4.470 -0.001 0.000 0.221 127 S C 1.442 176.032 174.600 -0.018 0.000 0.975 127 S CA 0.513 58.699 58.200 -0.023 0.000 0.918 127 S CB 0.325 63.506 63.200 -0.031 0.000 0.772 127 S HN 0.417 nan 8.310 nan 0.000 0.531 128 G N 0.291 109.082 108.800 -0.015 0.000 2.194 128 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.236 128 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.236 128 G C 0.227 175.121 174.900 -0.010 0.000 0.987 128 G CA 0.377 45.474 45.100 -0.005 0.000 0.635 128 G HN 1.433 nan 8.290 nan 0.000 0.520 129 T N -1.850 112.684 114.554 -0.034 0.000 2.896 129 T HA 0.880 5.230 4.350 -0.001 0.000 0.297 129 T C -0.594 174.041 174.700 -0.110 0.000 1.108 129 T CA 0.548 62.617 62.100 -0.051 0.000 1.004 129 T CB 2.082 70.922 68.868 -0.046 0.000 1.159 129 T HN 1.854 nan 8.240 nan 0.000 0.499 130 A N 2.028 124.756 122.820 -0.153 0.000 2.330 130 A HA 0.728 5.047 4.320 -0.001 0.000 0.313 130 A C -0.158 177.276 177.584 -0.249 0.000 1.124 130 A CA -0.749 51.108 52.037 -0.299 0.000 0.774 130 A CB 1.360 20.014 19.000 -0.577 0.000 1.198 130 A HN 0.809 nan 8.150 nan 0.000 0.465 131 S N 1.090 116.653 115.700 -0.228 0.000 2.437 131 S HA 0.562 5.032 4.470 -0.001 0.000 0.305 131 S C -0.276 174.222 174.600 -0.170 0.000 1.109 131 S CA -0.459 57.638 58.200 -0.172 0.000 1.099 131 S CB 1.231 64.364 63.200 -0.111 0.000 1.004 131 S HN 0.607 nan 8.310 nan 0.000 0.475 132 V N 3.967 123.771 119.914 -0.184 0.000 2.459 132 V HA 0.572 4.692 4.120 -0.001 0.000 0.295 132 V C -0.286 175.852 176.094 0.074 0.000 1.029 132 V CA -0.687 61.573 62.300 -0.065 0.000 0.874 132 V CB 1.565 33.291 31.823 -0.162 0.000 0.985 132 V HN 0.634 nan 8.190 nan 0.000 0.438 133 V N 3.313 123.466 119.914 0.398 0.000 2.680 133 V HA 0.490 4.610 4.120 -0.001 0.000 0.309 133 V C -0.411 176.120 176.094 0.729 0.000 1.052 133 V CA -0.502 62.132 62.300 0.558 0.000 0.908 133 V CB 2.009 34.064 31.823 0.388 0.000 1.001 133 V HN 1.017 nan 8.190 nan 0.000 0.431 134 c N 6.198 125.171 118.600 0.622 0.000 2.369 134 c HA 0.786 5.356 4.570 -0.001 0.000 0.322 134 c C -0.615 173.632 174.090 0.261 0.000 1.258 134 c CA -0.600 55.899 56.329 0.283 0.000 1.487 134 c CB 0.539 42.958 42.510 -0.152 0.000 2.165 134 c HN 0.845 nan 8.230 nan 0.000 0.483 135 L N 6.569 127.949 121.223 0.261 0.000 2.307 135 L HA 0.774 5.114 4.340 -0.001 0.000 0.284 135 L C -1.245 175.768 176.870 0.239 0.000 1.023 135 L CA -0.082 54.934 54.840 0.294 0.000 0.810 135 L CB 1.293 43.587 42.059 0.391 0.000 1.231 135 L HN 0.579 nan 8.230 nan 0.000 0.423 136 L N 5.252 126.606 121.223 0.218 0.000 2.295 136 L HA 0.501 4.841 4.340 -0.001 0.000 0.281 136 L C -0.420 176.676 176.870 0.376 0.000 1.018 136 L CA -0.039 54.906 54.840 0.175 0.000 0.841 136 L CB 0.888 42.936 42.059 -0.019 0.000 1.218 136 L HN 0.641 nan 8.230 nan 0.000 0.424 137 N N 2.784 121.695 118.700 0.352 0.000 2.456 137 N HA 0.327 5.066 4.740 -0.001 0.000 0.288 137 N C -0.547 175.149 175.510 0.311 0.000 1.059 137 N CA -0.217 53.032 53.050 0.332 0.000 0.946 137 N CB 0.694 39.378 38.487 0.327 0.000 1.150 137 N HN 0.368 nan 8.380 nan 0.000 0.479 138 N N 1.714 120.532 118.700 0.196 0.000 2.614 138 N HA -0.229 4.511 4.740 -0.001 0.000 0.276 138 N C -1.304 174.295 175.510 0.149 0.000 1.119 138 N CA 0.970 54.076 53.050 0.092 0.000 0.742 138 N CB -1.469 37.070 38.487 0.087 0.000 0.900 138 N HN 0.463 nan 8.380 nan 0.000 0.549 139 F N -1.352 118.653 119.950 0.091 0.000 2.654 139 F HA 0.868 5.394 4.527 -0.001 0.000 0.334 139 F C -0.492 175.464 175.800 0.260 0.000 1.078 139 F CA -1.474 56.549 58.000 0.038 0.000 0.986 139 F CB 1.353 40.196 39.000 -0.262 0.000 1.362 139 F HN 0.052 nan 8.300 nan 0.000 0.498 140 Y N 1.363 121.875 120.300 0.353 0.000 2.474 140 Y HA 0.462 5.011 4.550 -0.001 0.000 0.326 140 Y C -3.026 173.173 175.900 0.498 0.000 1.160 140 Y CA -2.058 56.269 58.100 0.380 0.000 1.056 140 Y CB 2.246 40.822 38.460 0.193 0.000 1.330 140 Y HN 0.538 nan 8.280 nan 0.000 0.447 141 P HA 0.178 nan 4.420 nan 0.000 0.277 141 P C 0.125 177.398 177.300 -0.045 0.000 1.276 141 P CA -0.049 62.603 63.100 -0.747 0.000 0.788 141 P CB 1.192 32.552 31.700 -0.567 0.000 1.114 142 R N -0.262 120.057 120.500 -0.302 0.000 2.096 142 R HA -0.123 4.217 4.340 -0.001 0.000 0.235 142 R C 0.167 176.498 176.300 0.052 0.000 1.127 142 R CA 1.208 57.063 56.100 -0.408 0.000 0.968 142 R CB -0.408 29.355 30.300 -0.894 0.000 0.861 142 R HN 0.485 nan 8.270 nan 0.000 0.440 143 E N 0.306 120.494 120.200 -0.021 0.000 2.415 143 E HA 0.195 4.544 4.350 -0.001 0.000 0.260 143 E C -0.904 175.717 176.600 0.036 0.000 1.016 143 E CA 0.563 56.953 56.400 -0.015 0.000 0.924 143 E CB 1.299 30.946 29.700 -0.089 0.000 0.961 143 E HN 0.391 nan 8.360 nan 0.000 0.459 144 A N 3.467 126.293 122.820 0.010 0.000 2.606 144 A HA 0.695 5.015 4.320 -0.001 0.000 0.293 144 A C -1.135 176.400 177.584 -0.081 0.000 1.082 144 A CA -0.882 51.119 52.037 -0.060 0.000 0.685 144 A CB 1.608 20.429 19.000 -0.298 0.000 1.284 144 A HN 0.415 nan 8.150 nan 0.000 0.408 145 K N 1.056 121.395 120.400 -0.103 0.000 2.426 145 K HA 0.636 4.955 4.320 -0.001 0.000 0.254 145 K C -1.773 174.753 176.600 -0.123 0.000 0.936 145 K CA -0.412 55.821 56.287 -0.089 0.000 0.801 145 K CB 1.899 34.356 32.500 -0.072 0.000 1.139 145 K HN 0.482 nan 8.250 nan 0.000 0.424 146 V N 4.605 124.446 119.914 -0.123 0.000 2.398 146 V HA 0.314 4.434 4.120 -0.001 0.000 0.286 146 V C -0.528 175.453 176.094 -0.188 0.000 1.026 146 V CA -0.635 61.541 62.300 -0.207 0.000 0.868 146 V CB 1.454 33.136 31.823 -0.235 0.000 0.982 146 V HN 0.773 nan 8.190 nan 0.000 0.443 147 Q N 3.470 123.132 119.800 -0.231 0.000 2.331 147 Q HA 0.396 4.736 4.340 -0.001 0.000 0.267 147 Q C -1.520 174.385 176.000 -0.159 0.000 1.006 147 Q CA -0.443 55.286 55.803 -0.123 0.000 0.818 147 Q CB 2.549 31.246 28.738 -0.068 0.000 1.276 147 Q HN 0.727 nan 8.270 nan 0.000 0.450 148 W N 2.709 124.010 121.300 0.001 0.000 2.390 148 W HA 0.382 5.042 4.660 -0.001 0.000 0.312 148 W C 0.065 176.567 176.519 -0.028 0.000 1.123 148 W CA -0.452 56.897 57.345 0.007 0.000 1.202 148 W CB 1.135 30.617 29.460 0.038 0.000 1.251 148 W HN 0.178 nan 8.180 nan 0.000 0.511 149 K N 2.663 123.194 120.400 0.217 0.000 2.397 149 K HA 0.607 4.927 4.320 -0.001 0.000 0.253 149 K C -1.393 175.176 176.600 -0.051 0.000 0.932 149 K CA -1.074 55.240 56.287 0.045 0.000 0.795 149 K CB 2.586 35.077 32.500 -0.015 0.000 1.159 149 K HN 0.135 nan 8.250 nan 0.000 0.424 150 V N 2.949 122.755 119.914 -0.180 0.000 2.407 150 V HA 0.097 4.216 4.120 -0.001 0.000 0.291 150 V C -0.342 175.517 176.094 -0.391 0.000 1.018 150 V CA -0.672 61.367 62.300 -0.436 0.000 0.842 150 V CB 1.253 32.791 31.823 -0.474 0.000 0.996 150 V HN 0.854 nan 8.190 nan 0.000 0.426 151 D N 4.366 124.551 120.400 -0.358 0.000 2.701 151 D HA -0.217 4.423 4.640 -0.001 0.000 0.235 151 D C 1.054 177.271 176.300 -0.138 0.000 1.155 151 D CA 1.256 55.142 54.000 -0.190 0.000 0.649 151 D CB -0.749 40.009 40.800 -0.070 0.000 1.050 151 D HN 0.846 nan 8.370 nan 0.000 0.425 152 N N -2.492 116.126 118.700 -0.135 0.000 2.828 152 N HA -0.236 4.503 4.740 -0.001 0.000 0.248 152 N C -0.207 175.256 175.510 -0.078 0.000 1.044 152 N CA 1.288 54.285 53.050 -0.089 0.000 0.851 152 N CB -0.958 37.490 38.487 -0.065 0.000 1.136 152 N HN 0.567 nan 8.380 nan 0.000 0.572 153 A N 0.639 123.395 122.820 -0.106 0.000 2.290 153 A HA 0.587 4.907 4.320 -0.001 0.000 0.310 153 A C 0.284 177.834 177.584 -0.056 0.000 1.202 153 A CA -0.529 51.459 52.037 -0.082 0.000 0.837 153 A CB 0.923 19.856 19.000 -0.112 0.000 1.139 153 A HN 0.284 nan 8.150 nan 0.000 0.509 154 L N 2.481 123.689 121.223 -0.026 0.000 2.410 154 L HA 0.227 4.567 4.340 -0.001 0.000 0.273 154 L C 0.043 176.924 176.870 0.019 0.000 1.144 154 L CA 0.457 55.301 54.840 0.007 0.000 0.863 154 L CB 0.452 42.515 42.059 0.006 0.000 1.140 154 L HN 0.669 nan 8.230 nan 0.000 0.463 155 Q N 3.513 123.352 119.800 0.065 0.000 2.259 155 Q HA 0.418 4.757 4.340 -0.001 0.000 0.249 155 Q C -0.647 175.398 176.000 0.076 0.000 0.914 155 Q CA -0.168 55.673 55.803 0.064 0.000 0.904 155 Q CB 1.586 30.380 28.738 0.093 0.000 1.213 155 Q HN 0.707 nan 8.270 nan 0.000 0.428 156 S N -0.413 115.315 115.700 0.047 0.000 2.614 156 S HA 0.561 5.030 4.470 -0.001 0.000 0.275 156 S C 0.326 174.947 174.600 0.035 0.000 1.161 156 S CA 0.413 58.642 58.200 0.048 0.000 0.969 156 S CB 0.804 64.024 63.200 0.033 0.000 1.059 156 S HN 0.871 nan 8.310 nan 0.000 0.482 157 G N 4.045 112.870 108.800 0.041 0.000 2.195 157 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.246 157 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.246 157 G C 0.124 175.036 174.900 0.021 0.000 0.984 157 G CA 0.449 45.567 45.100 0.029 0.000 0.633 157 G HN 1.167 nan 8.290 nan 0.000 0.525 158 N N 0.317 119.026 118.700 0.015 0.000 2.338 158 N HA 0.411 5.150 4.740 -0.001 0.000 0.251 158 N C 0.128 175.617 175.510 -0.035 0.000 1.199 158 N CA 0.509 53.550 53.050 -0.014 0.000 0.879 158 N CB 0.318 38.786 38.487 -0.031 0.000 1.159 158 N HN 0.889 nan 8.380 nan 0.000 0.514 159 S N -1.144 114.569 115.700 0.022 0.000 2.569 159 S HA 0.624 5.094 4.470 -0.001 0.000 0.280 159 S C -0.921 173.735 174.600 0.093 0.000 1.111 159 S CA -0.787 57.446 58.200 0.056 0.000 0.887 159 S CB 2.401 65.719 63.200 0.198 0.000 1.095 159 S HN 0.151 nan 8.310 nan 0.000 0.476 160 Q N 0.571 120.436 119.800 0.108 0.000 2.389 160 Q HA 0.525 4.865 4.340 -0.001 0.000 0.277 160 Q C -1.324 174.755 176.000 0.132 0.000 1.082 160 Q CA -0.699 55.164 55.803 0.099 0.000 0.810 160 Q CB 2.719 31.494 28.738 0.063 0.000 1.374 160 Q HN 0.901 nan 8.270 nan 0.000 0.422 161 E N -0.168 120.102 120.200 0.117 0.000 2.392 161 E HA 0.779 5.128 4.350 -0.001 0.000 0.269 161 E C -1.225 175.435 176.600 0.101 0.000 0.924 161 E CA -0.890 55.586 56.400 0.128 0.000 0.784 161 E CB 2.096 31.876 29.700 0.134 0.000 1.292 161 E HN 0.512 nan 8.360 nan 0.000 0.447 162 S N -0.002 115.762 115.700 0.108 0.000 2.588 162 S HA 0.681 5.151 4.470 -0.001 0.000 0.275 162 S C -1.089 173.579 174.600 0.113 0.000 1.130 162 S CA -0.766 57.490 58.200 0.093 0.000 0.855 162 S CB 1.670 64.916 63.200 0.077 0.000 1.116 162 S HN 0.411 nan 8.310 nan 0.000 0.472 163 V N 2.135 122.111 119.914 0.103 0.000 2.656 163 V HA 0.635 4.754 4.120 -0.001 0.000 0.307 163 V C 0.699 176.868 176.094 0.124 0.000 1.051 163 V CA -0.478 61.897 62.300 0.125 0.000 0.893 163 V CB 1.834 33.712 31.823 0.093 0.000 0.999 163 V HN 1.202 nan 8.190 nan 0.000 0.426 164 T N 0.859 115.496 114.554 0.137 0.000 2.726 164 T HA 0.409 4.758 4.350 -0.001 0.000 0.294 164 T C 0.015 174.817 174.700 0.170 0.000 1.013 164 T CA -0.314 61.857 62.100 0.117 0.000 0.996 164 T CB 1.073 69.989 68.868 0.081 0.000 1.016 164 T HN 0.613 nan 8.240 nan 0.000 0.529 165 E N -0.126 120.140 120.200 0.110 0.000 2.345 165 E HA 0.204 4.554 4.350 -0.001 0.000 0.259 165 E C -0.050 176.543 176.600 -0.012 0.000 1.117 165 E CA -0.338 56.129 56.400 0.113 0.000 0.913 165 E CB 0.551 30.288 29.700 0.063 0.000 1.057 165 E HN 0.602 nan 8.360 nan 0.000 0.432 166 Q N 1.203 120.918 119.800 -0.142 0.000 2.286 166 Q HA -0.024 4.316 4.340 -0.001 0.000 0.290 166 Q C -0.709 175.161 176.000 -0.215 0.000 1.049 166 Q CA 0.433 55.979 55.803 -0.428 0.000 0.923 166 Q CB 0.388 28.887 28.738 -0.399 0.000 1.183 166 Q HN 0.472 nan 8.270 nan 0.000 0.383 167 D N 0.477 120.744 120.400 -0.222 0.000 2.458 167 D HA -0.061 4.579 4.640 -0.001 0.000 0.243 167 D C 0.949 177.189 176.300 -0.099 0.000 1.146 167 D CA 0.354 54.281 54.000 -0.122 0.000 0.877 167 D CB 0.802 41.536 40.800 -0.110 0.000 1.176 167 D HN 0.513 nan 8.370 nan 0.000 0.461 168 S N 2.840 118.506 115.700 -0.057 0.000 2.447 168 S HA -0.159 4.311 4.470 -0.001 0.000 0.233 168 S C 1.465 176.043 174.600 -0.036 0.000 1.006 168 S CA 0.716 58.895 58.200 -0.035 0.000 0.957 168 S CB 0.027 63.220 63.200 -0.012 0.000 0.773 168 S HN 0.396 nan 8.310 nan 0.000 0.507 169 K N 1.570 121.944 120.400 -0.042 0.000 2.190 169 K HA 0.135 4.455 4.320 -0.001 0.000 0.202 169 K C 1.282 177.850 176.600 -0.053 0.000 1.045 169 K CA 1.208 57.472 56.287 -0.038 0.000 0.976 169 K CB -0.062 32.423 32.500 -0.026 0.000 0.849 169 K HN 0.607 nan 8.250 nan 0.000 0.468 170 D N -1.431 118.929 120.400 -0.067 0.000 2.398 170 D HA 0.121 4.761 4.640 -0.001 0.000 0.210 170 D C -0.418 175.806 176.300 -0.126 0.000 1.094 170 D CA -0.042 53.910 54.000 -0.079 0.000 0.839 170 D CB 0.342 41.110 40.800 -0.053 0.000 0.963 170 D HN -0.103 nan 8.370 nan 0.000 0.506 171 S N -0.688 114.920 115.700 -0.154 0.000 3.521 171 S HA -0.197 4.272 4.470 -0.001 0.000 0.328 171 S C 0.641 175.071 174.600 -0.284 0.000 1.165 171 S CA 1.129 59.191 58.200 -0.230 0.000 0.941 171 S CB -2.552 60.494 63.200 -0.256 0.000 0.951 171 S HN 0.848 nan 8.310 nan 0.000 0.539 172 T N -1.544 112.873 114.554 -0.229 0.000 2.884 172 T HA 0.746 5.096 4.350 -0.001 0.000 0.277 172 T C -0.284 174.163 174.700 -0.421 0.000 0.976 172 T CA -0.583 61.398 62.100 -0.198 0.000 0.956 172 T CB 0.931 69.747 68.868 -0.087 0.000 1.113 172 T HN 0.167 nan 8.240 nan 0.000 0.554 173 Y N -0.948 119.144 120.300 -0.346 0.000 2.562 173 Y HA 0.659 5.208 4.550 -0.001 0.000 0.343 173 Y C 0.339 175.858 175.900 -0.634 0.000 1.025 173 Y CA -0.891 56.915 58.100 -0.490 0.000 1.082 173 Y CB 2.669 40.720 38.460 -0.681 0.000 1.264 173 Y HN 0.762 nan 8.280 nan 0.000 0.478 174 S N 1.856 117.507 115.700 -0.082 0.000 2.548 174 S HA 0.709 5.179 4.470 -0.001 0.000 0.286 174 S C -1.734 173.025 174.600 0.264 0.000 1.098 174 S CA -0.768 57.510 58.200 0.129 0.000 0.930 174 S CB 1.838 65.116 63.200 0.131 0.000 1.070 174 S HN 0.573 nan 8.310 nan 0.000 0.480 175 L N 1.688 123.161 121.223 0.417 0.000 2.408 175 L HA 0.791 5.130 4.340 -0.001 0.000 0.268 175 L C -0.839 176.173 176.870 0.237 0.000 0.986 175 L CA -0.152 54.879 54.840 0.319 0.000 0.820 175 L CB 2.052 44.332 42.059 0.369 0.000 1.303 175 L HN 0.656 nan 8.230 nan 0.000 0.411 176 S N 2.503 118.319 115.700 0.194 0.000 2.519 176 S HA 0.653 5.122 4.470 -0.001 0.000 0.309 176 S C -1.039 173.682 174.600 0.201 0.000 1.100 176 S CA -0.384 57.934 58.200 0.197 0.000 1.059 176 S CB 1.494 64.791 63.200 0.163 0.000 1.008 176 S HN 0.677 nan 8.310 nan 0.000 0.478 177 S N 3.249 119.105 115.700 0.261 0.000 2.532 177 S HA 0.706 5.176 4.470 -0.001 0.000 0.299 177 S C -0.977 173.904 174.600 0.468 0.000 1.105 177 S CA -0.395 58.008 58.200 0.339 0.000 1.018 177 S CB 1.334 64.742 63.200 0.348 0.000 1.021 177 S HN 0.707 nan 8.310 nan 0.000 0.483 178 T N 4.917 119.667 114.554 0.326 0.000 2.786 178 T HA 0.457 4.806 4.350 -0.001 0.000 0.283 178 T C -0.866 173.808 174.700 -0.045 0.000 0.992 178 T CA -0.405 61.791 62.100 0.161 0.000 0.954 178 T CB 1.032 69.941 68.868 0.068 0.000 0.934 178 T HN 0.568 nan 8.240 nan 0.000 0.440 179 L N 3.955 124.913 121.223 -0.441 0.000 2.264 179 L HA 0.614 4.953 4.340 -0.001 0.000 0.289 179 L C -0.280 176.364 176.870 -0.376 0.000 1.044 179 L CA 0.221 54.630 54.840 -0.719 0.000 0.807 179 L CB 1.061 42.148 42.059 -1.620 0.000 1.192 179 L HN 0.553 nan 8.230 nan 0.000 0.425 180 T N 6.649 121.072 114.554 -0.220 0.000 2.779 180 T HA 0.652 5.002 4.350 -0.001 0.000 0.280 180 T C -0.335 174.309 174.700 -0.093 0.000 0.987 180 T CA -0.304 61.714 62.100 -0.138 0.000 0.966 180 T CB 0.778 69.597 68.868 -0.082 0.000 0.933 180 T HN 0.475 nan 8.240 nan 0.000 0.442 181 L N 2.021 123.203 121.223 -0.069 0.000 2.350 181 L HA 0.616 4.955 4.340 -0.001 0.000 0.260 181 L C 0.584 177.462 176.870 0.013 0.000 1.015 181 L CA -1.211 53.633 54.840 0.006 0.000 0.821 181 L CB 2.244 44.361 42.059 0.096 0.000 1.370 181 L HN 0.682 nan 8.230 nan 0.000 0.416 182 S N -0.380 115.349 115.700 0.048 0.000 2.592 182 S HA 0.139 4.608 4.470 -0.001 0.000 0.271 182 S C 0.796 175.449 174.600 0.088 0.000 1.326 182 S CA -0.524 57.704 58.200 0.046 0.000 1.024 182 S CB 1.458 64.687 63.200 0.050 0.000 0.921 182 S HN 0.763 nan 8.310 nan 0.000 0.527 183 K N 1.372 121.813 120.400 0.068 0.000 2.063 183 K HA -0.184 4.136 4.320 -0.001 0.000 0.208 183 K C 2.186 178.878 176.600 0.154 0.000 1.048 183 K CA 1.457 57.812 56.287 0.114 0.000 0.928 183 K CB -0.894 31.646 32.500 0.067 0.000 0.713 183 K HN 0.795 nan 8.250 nan 0.000 0.442 184 A N 1.601 124.482 122.820 0.102 0.000 1.883 184 A HA -0.219 4.101 4.320 -0.001 0.000 0.217 184 A C 1.716 179.367 177.584 0.112 0.000 1.186 184 A CA 2.158 54.247 52.037 0.087 0.000 0.624 184 A CB -0.654 18.381 19.000 0.058 0.000 0.822 184 A HN 0.425 nan 8.150 nan 0.000 0.444 185 D N -1.969 118.520 120.400 0.149 0.000 2.117 185 D HA -0.119 4.520 4.640 -0.001 0.000 0.198 185 D C 1.691 178.181 176.300 0.317 0.000 0.982 185 D CA 1.378 55.506 54.000 0.213 0.000 0.828 185 D CB -0.484 40.436 40.800 0.201 0.000 0.967 185 D HN 0.565 nan 8.370 nan 0.000 0.464 186 Y N 1.988 122.397 120.300 0.181 0.000 2.128 186 Y HA -0.196 4.354 4.550 -0.001 0.000 0.284 186 Y C 1.894 177.929 175.900 0.225 0.000 1.154 186 Y CA 1.726 59.957 58.100 0.219 0.000 1.149 186 Y CB -0.160 38.335 38.460 0.059 0.000 0.976 186 Y HN -0.004 nan 8.280 nan 0.000 0.505 187 E N -0.322 119.927 120.200 0.082 0.000 2.338 187 E HA -0.140 4.209 4.350 -0.001 0.000 0.197 187 E C 1.679 178.236 176.600 -0.071 0.000 1.007 187 E CA 0.610 56.990 56.400 -0.033 0.000 0.849 187 E CB -0.039 29.689 29.700 0.047 0.000 0.774 187 E HN 0.447 nan 8.360 nan 0.000 0.506 188 K N 0.265 120.619 120.400 -0.077 0.000 2.487 188 K HA 0.050 4.369 4.320 -0.001 0.000 0.192 188 K C 0.349 176.630 176.600 -0.532 0.000 1.027 188 K CA 0.469 56.591 56.287 -0.275 0.000 1.054 188 K CB 0.305 32.609 32.500 -0.328 0.000 0.824 188 K HN 0.192 nan 8.250 nan 0.000 0.510 189 H N -0.692 118.350 119.070 -0.046 0.000 2.907 189 H HA 0.178 4.733 4.556 -0.001 0.000 0.361 189 H C 0.522 175.789 175.328 -0.103 0.000 1.194 189 H CA -0.435 55.548 56.048 -0.109 0.000 1.152 189 H CB 2.461 32.109 29.762 -0.190 0.000 1.867 189 H HN -0.198 nan 8.280 nan 0.000 0.561 190 K N 0.397 120.771 120.400 -0.042 0.000 2.312 190 K HA 0.197 4.517 4.320 -0.001 0.000 0.206 190 K C -0.307 176.242 176.600 -0.084 0.000 1.121 190 K CA 0.318 56.590 56.287 -0.025 0.000 0.923 190 K CB 0.627 33.112 32.500 -0.024 0.000 1.162 190 K HN 0.191 nan 8.250 nan 0.000 0.478 191 V N 2.916 122.675 119.914 -0.258 0.000 2.364 191 V HA 0.270 4.390 4.120 -0.001 0.000 0.272 191 V C -1.165 174.583 176.094 -0.576 0.000 1.036 191 V CA -0.519 61.610 62.300 -0.285 0.000 0.880 191 V CB 0.525 32.242 31.823 -0.177 0.000 0.991 191 V HN 0.147 nan 8.190 nan 0.000 0.460 192 Y N 3.096 123.143 120.300 -0.421 0.000 2.328 192 Y HA 0.736 5.285 4.550 -0.001 0.000 0.337 192 Y C 0.346 176.107 175.900 -0.231 0.000 0.966 192 Y CA -0.403 57.462 58.100 -0.392 0.000 1.136 192 Y CB 2.001 39.957 38.460 -0.841 0.000 1.170 192 Y HN 0.718 nan 8.280 nan 0.000 0.470 193 A N 2.089 124.961 122.820 0.086 0.000 2.449 193 A HA 0.659 4.979 4.320 -0.001 0.000 0.302 193 A C -1.542 176.084 177.584 0.071 0.000 1.048 193 A CA -0.735 51.343 52.037 0.067 0.000 0.708 193 A CB 1.067 20.052 19.000 -0.026 0.000 1.274 193 A HN 0.839 nan 8.150 nan 0.000 0.410 194 c N 2.023 120.540 118.600 -0.138 0.000 2.319 194 c HA 0.758 5.327 4.570 -0.001 0.000 0.323 194 c C -0.328 173.577 174.090 -0.308 0.000 1.277 194 c CA -0.284 55.741 56.329 -0.506 0.000 1.517 194 c CB -0.054 42.035 42.510 -0.701 0.000 2.206 194 c HN 0.913 nan 8.230 nan 0.000 0.486 195 E N 4.245 124.271 120.200 -0.290 0.000 2.176 195 E HA 0.604 4.954 4.350 -0.001 0.000 0.267 195 E C -1.187 175.288 176.600 -0.208 0.000 0.893 195 E CA -0.436 55.846 56.400 -0.196 0.000 0.761 195 E CB 1.954 31.574 29.700 -0.133 0.000 1.133 195 E HN 0.760 nan 8.360 nan 0.000 0.409 196 V N 2.574 122.379 119.914 -0.181 0.000 2.628 196 V HA 0.738 4.858 4.120 -0.001 0.000 0.306 196 V C -0.669 175.351 176.094 -0.123 0.000 1.045 196 V CA -0.093 62.103 62.300 -0.173 0.000 0.905 196 V CB 1.758 33.455 31.823 -0.210 0.000 0.997 196 V HN 0.774 nan 8.190 nan 0.000 0.436 197 T N 2.304 116.796 114.554 -0.105 0.000 2.829 197 T HA 0.678 5.028 4.350 -0.001 0.000 0.280 197 T C -0.761 173.919 174.700 -0.034 0.000 0.999 197 T CA -0.439 61.621 62.100 -0.068 0.000 0.983 197 T CB 1.297 70.122 68.868 -0.071 0.000 0.968 197 T HN 1.214 nan 8.240 nan 0.000 0.446 198 H N 1.410 120.403 119.070 -0.128 0.000 3.079 198 H HA 0.250 4.806 4.556 -0.001 0.000 0.356 198 H C 0.536 175.822 175.328 -0.070 0.000 1.221 198 H CA -0.424 55.547 56.048 -0.128 0.000 1.185 198 H CB 2.469 32.115 29.762 -0.193 0.000 1.882 198 H HN 0.857 nan 8.280 nan 0.000 0.543 199 Q N 2.346 121.765 119.800 -0.636 0.000 2.217 199 Q HA -0.107 4.232 4.340 -0.001 0.000 0.209 199 Q C 1.276 177.257 176.000 -0.031 0.000 0.988 199 Q CA 2.192 57.815 55.803 -0.300 0.000 0.878 199 Q CB -0.262 28.269 28.738 -0.346 0.000 0.909 199 Q HN 0.793 nan 8.270 nan 0.000 0.424 200 G N -0.133 108.821 108.800 0.257 0.000 2.920 200 G HA2 0.139 4.099 3.960 -0.001 0.000 0.208 200 G HA3 0.139 4.099 3.960 -0.001 0.000 0.208 200 G C 0.190 175.179 174.900 0.148 0.000 1.159 200 G CA -0.227 45.027 45.100 0.258 0.000 0.784 200 G HN 0.167 nan 8.290 nan 0.000 0.535 201 L N 1.068 122.361 121.223 0.117 0.000 2.309 201 L HA 0.253 4.593 4.340 -0.001 0.000 0.282 201 L C 1.788 178.667 176.870 0.015 0.000 1.036 201 L CA -0.559 54.307 54.840 0.043 0.000 0.806 201 L CB 2.029 44.099 42.059 0.018 0.000 1.220 201 L HN 0.169 nan 8.230 nan 0.000 0.429 202 S N 0.400 116.102 115.700 0.004 0.000 2.383 202 S HA -0.032 4.438 4.470 -0.001 0.000 0.227 202 S C 0.746 175.337 174.600 -0.014 0.000 1.026 202 S CA 0.563 58.760 58.200 -0.004 0.000 0.981 202 S CB -0.100 63.098 63.200 -0.005 0.000 0.818 202 S HN 0.725 nan 8.310 nan 0.000 0.472 203 S N 0.787 116.475 115.700 -0.020 0.000 2.651 203 S HA 0.702 5.172 4.470 -0.001 0.000 0.279 203 S C -3.378 171.200 174.600 -0.037 0.000 1.148 203 S CA -1.705 56.478 58.200 -0.028 0.000 0.837 203 S CB 1.135 64.318 63.200 -0.028 0.000 1.138 203 S HN 0.173 nan 8.310 nan 0.000 0.478 204 P HA 0.282 nan 4.420 nan 0.000 0.269 204 P C -0.951 176.309 177.300 -0.068 0.000 1.209 204 P CA -0.298 62.766 63.100 -0.060 0.000 0.776 204 P CB 0.456 32.118 31.700 -0.065 0.000 0.876 205 V N 2.733 122.595 119.914 -0.086 0.000 2.398 205 V HA 0.399 4.519 4.120 -0.001 0.000 0.286 205 V C 0.729 176.755 176.094 -0.115 0.000 1.026 205 V CA -0.155 62.087 62.300 -0.098 0.000 0.868 205 V CB 1.356 33.111 31.823 -0.114 0.000 0.982 205 V HN 0.790 nan 8.190 nan 0.000 0.443 206 T N 4.587 119.080 114.554 -0.101 0.000 2.863 206 T HA 0.632 4.982 4.350 -0.001 0.000 0.285 206 T C -0.756 173.888 174.700 -0.093 0.000 1.009 206 T CA -0.837 61.199 62.100 -0.107 0.000 0.989 206 T CB 1.554 70.368 68.868 -0.090 0.000 1.004 206 T HN 0.422 nan 8.240 nan 0.000 0.455 207 K N 2.523 122.867 120.400 -0.093 0.000 2.259 207 K HA 0.764 5.083 4.320 -0.001 0.000 0.252 207 K C -0.487 176.121 176.600 0.015 0.000 0.936 207 K CA -0.694 55.562 56.287 -0.052 0.000 0.810 207 K CB 1.919 34.370 32.500 -0.082 0.000 1.143 207 K HN 0.975 nan 8.250 nan 0.000 0.427 208 S N 0.567 116.311 115.700 0.073 0.000 2.643 208 S HA 0.821 5.291 4.470 -0.001 0.000 0.270 208 S C -1.099 173.641 174.600 0.233 0.000 1.166 208 S CA -0.973 57.292 58.200 0.108 0.000 0.815 208 S CB 1.155 64.357 63.200 0.005 0.000 1.139 208 S HN 0.519 nan 8.310 nan 0.000 0.472 209 F N -0.993 119.055 119.950 0.165 0.000 2.686 209 F HA 0.759 5.286 4.527 -0.001 0.000 0.311 209 F C -1.532 174.388 175.800 0.200 0.000 1.128 209 F CA -1.059 57.035 58.000 0.156 0.000 0.946 209 F CB 1.022 40.118 39.000 0.160 0.000 1.336 209 F HN 0.501 nan 8.300 nan 0.000 0.457 210 N N 1.790 120.708 118.700 0.363 0.000 2.408 210 N HA 0.270 5.010 4.740 -0.001 0.000 0.280 210 N C -0.933 174.825 175.510 0.413 0.000 1.002 210 N CA -0.685 52.515 53.050 0.249 0.000 0.907 210 N CB 2.112 40.687 38.487 0.146 0.000 1.161 210 N HN 0.748 nan 8.380 nan 0.000 0.488 211 R N 1.037 121.762 120.500 0.376 0.000 2.504 211 R HA 0.107 4.447 4.340 -0.001 0.000 0.291 211 R C 1.081 177.502 176.300 0.201 0.000 0.974 211 R CA 1.523 57.816 56.100 0.323 0.000 1.077 211 R CB -0.197 30.131 30.300 0.047 0.000 0.926 211 R HN 0.838 nan 8.270 nan 0.000 0.407 212 G N 2.646 111.559 108.800 0.188 0.000 2.579 212 G HA2 -0.391 3.568 3.960 -0.001 0.000 0.222 212 G HA3 -0.391 3.568 3.960 -0.001 0.000 0.222 212 G C 0.410 175.375 174.900 0.108 0.000 1.201 212 G CA 0.201 45.373 45.100 0.120 0.000 0.710 212 G HN 1.024 nan 8.290 nan 0.000 0.516 213 A N 0.000 122.895 122.820 0.125 0.000 2.254 213 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 213 A CA 0.000 52.099 52.037 0.103 0.000 0.836 213 A CB 0.000 19.070 19.000 0.116 0.000 0.831 213 A HN 0.000 nan 8.150 nan 0.000 0.486