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 2c3a_1_A DATA FIRST_RESID 24 DATA SEQUENCE VLDQLTDPPG VRRcYHIQAG LPDPFQPPSL PITVYYAVLE RAcRSVLLNA DATA SEQUENCE PSEAPQIVRG ASEDVRKQPY NLTIAWFRMG GNcAIPITVM EYTEcSYNKS DATA SEQUENCE LGAcPIRTQP RWNYYDSFSA VSEDNLGFLM HAPAFETAGT YLRLVKINDW DATA SEQUENCE TEITQFILEH RAKGScKYAL PLRIPPSAcL SPQAYQQGVT VDSIGMLPRF DATA SEQUENCE IPENQRTVAV YSLKIAGWHG PKAPYTSTLL PPXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXVAPQIPPN WHIPSIQDcA TPY 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 24 V HA 0.000 nan 4.120 nan 0.000 0.244 24 V C 0.000 176.087 176.094 -0.012 0.000 1.182 24 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 24 V CB 0.000 31.825 31.823 0.004 0.000 1.184 25 L N 1.792 122.986 121.223 -0.048 0.000 2.183 25 L HA 0.916 5.255 4.340 -0.001 0.000 0.253 25 L C -0.916 176.070 176.870 0.194 0.000 1.048 25 L CA -0.722 54.136 54.840 0.030 0.000 0.890 25 L CB 1.941 44.006 42.059 0.009 0.000 1.476 25 L HN 0.516 nan 8.230 nan 0.000 0.455 26 D N 0.082 120.633 120.400 0.251 0.000 2.192 26 D HA 0.184 4.823 4.640 -0.001 0.000 0.246 26 D C -0.876 175.556 176.300 0.219 0.000 1.042 26 D CA -0.440 53.720 54.000 0.267 0.000 0.847 26 D CB 1.909 42.770 40.800 0.101 0.000 1.186 26 D HN 0.525 nan 8.370 nan 0.000 0.461 27 Q N 2.176 121.879 119.800 -0.163 0.000 2.286 27 Q HA 0.183 4.522 4.340 -0.001 0.000 0.265 27 Q C 0.113 175.894 176.000 -0.365 0.000 1.080 27 Q CA -0.134 55.211 55.803 -0.764 0.000 0.906 27 Q CB 0.995 29.152 28.738 -0.969 0.000 1.227 27 Q HN 0.478 nan 8.270 nan 0.000 0.409 28 L N 2.166 123.222 121.223 -0.278 0.000 2.464 28 L HA 0.257 4.596 4.340 -0.001 0.000 0.264 28 L C 1.038 177.815 176.870 -0.154 0.000 1.199 28 L CA -0.068 54.684 54.840 -0.145 0.000 0.818 28 L CB 0.470 42.486 42.059 -0.072 0.000 1.102 28 L HN 0.602 nan 8.230 nan 0.000 0.473 29 T N -3.192 111.306 114.554 -0.093 0.000 2.926 29 T HA 0.339 4.688 4.350 -0.001 0.000 0.289 29 T C -0.310 174.364 174.700 -0.043 0.000 1.054 29 T CA -1.035 61.020 62.100 -0.075 0.000 1.015 29 T CB 1.911 70.740 68.868 -0.064 0.000 1.167 29 T HN 0.374 nan 8.240 nan 0.000 0.526 30 D N 2.344 122.724 120.400 -0.033 0.000 2.361 30 D HA 0.277 4.916 4.640 -0.001 0.000 0.239 30 D C -1.916 174.380 176.300 -0.007 0.000 1.200 30 D CA -0.583 53.408 54.000 -0.014 0.000 0.915 30 D CB 0.519 41.312 40.800 -0.013 0.000 1.170 30 D HN 0.474 nan 8.370 nan 0.000 0.444 31 P HA 0.220 nan 4.420 nan 0.000 0.271 31 P C -2.544 174.764 177.300 0.013 0.000 1.218 31 P CA -0.986 62.118 63.100 0.007 0.000 0.780 31 P CB -0.288 31.419 31.700 0.012 0.000 0.901 32 P HA 0.191 nan 4.420 nan 0.000 0.273 32 P C 0.703 178.029 177.300 0.043 0.000 1.250 32 P CA 0.367 63.483 63.100 0.028 0.000 0.793 32 P CB 0.105 31.815 31.700 0.017 0.000 1.011 33 G N -1.138 107.708 108.800 0.077 0.000 2.160 33 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.244 33 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.244 33 G C -0.195 174.759 174.900 0.091 0.000 1.022 33 G CA 0.096 45.259 45.100 0.105 0.000 0.741 33 G HN 0.828 nan 8.290 nan 0.000 0.508 34 V N -2.465 117.492 119.914 0.071 0.000 2.488 34 V HA 0.825 4.944 4.120 -0.001 0.000 0.293 34 V C -0.125 175.947 176.094 -0.037 0.000 1.027 34 V CA -0.961 61.345 62.300 0.009 0.000 0.862 34 V CB 1.437 33.262 31.823 0.004 0.000 1.008 34 V HN 0.624 nan 8.190 nan 0.000 0.428 35 R N 4.738 125.142 120.500 -0.160 0.000 2.234 35 R HA 0.538 4.878 4.340 -0.001 0.000 0.324 35 R C -0.178 175.996 176.300 -0.210 0.000 1.054 35 R CA -0.496 55.442 56.100 -0.269 0.000 0.912 35 R CB 0.712 30.610 30.300 -0.670 0.000 1.030 35 R HN 0.796 nan 8.270 nan 0.000 0.455 36 R N 3.578 123.969 120.500 -0.182 0.000 2.357 36 R HA 0.361 4.700 4.340 -0.001 0.000 0.296 36 R C -0.842 175.308 176.300 -0.250 0.000 1.052 36 R CA -0.383 55.597 56.100 -0.200 0.000 0.988 36 R CB 1.180 31.369 30.300 -0.185 0.000 1.025 36 R HN 0.671 nan 8.270 nan 0.000 0.469 37 c N 1.514 119.960 118.600 -0.257 0.000 2.898 37 c HA 0.345 4.914 4.570 -0.001 0.000 0.304 37 c C 1.373 175.312 174.090 -0.251 0.000 1.237 37 c CA -0.739 55.446 56.329 -0.239 0.000 1.529 37 c CB 1.349 43.772 42.510 -0.144 0.000 2.021 37 c HN 0.889 nan 8.230 nan 0.000 0.474 38 Y N -0.288 119.944 120.300 -0.113 0.000 2.314 38 Y HA 0.026 4.575 4.550 -0.002 0.000 0.293 38 Y C 1.388 176.965 175.900 -0.539 0.000 1.129 38 Y CA 1.095 59.046 58.100 -0.249 0.000 1.201 38 Y CB 0.178 38.578 38.460 -0.100 0.000 0.999 38 Y HN 0.588 nan 8.280 nan 0.000 0.541 39 H N -1.790 117.335 119.070 0.091 0.000 2.974 39 H HA 0.336 4.891 4.556 -0.002 0.000 0.366 39 H C 0.114 175.438 175.328 -0.007 0.000 1.155 39 H CA -0.497 55.572 56.048 0.034 0.000 1.186 39 H CB 2.204 31.991 29.762 0.043 0.000 1.799 39 H HN -0.007 nan 8.280 nan 0.000 0.541 40 I N -0.186 120.441 120.570 0.095 0.000 3.650 40 I HA 0.001 4.170 4.170 -0.001 0.000 0.261 40 I C 0.402 176.558 176.117 0.065 0.000 1.154 40 I CA 0.052 61.381 61.300 0.048 0.000 1.418 40 I CB 0.360 38.359 38.000 -0.003 0.000 1.539 40 I HN 0.308 nan 8.210 nan 0.000 0.449 41 Q N 0.923 120.765 119.800 0.071 0.000 2.256 41 Q HA 0.374 4.713 4.340 -0.001 0.000 0.232 41 Q C 0.839 176.890 176.000 0.085 0.000 0.965 41 Q CA 0.188 56.033 55.803 0.071 0.000 0.908 41 Q CB 1.247 30.027 28.738 0.069 0.000 1.209 41 Q HN 0.319 nan 8.270 nan 0.000 0.489 42 A N 0.493 123.351 122.820 0.063 0.000 1.898 42 A HA 0.265 4.585 4.320 -0.001 0.000 0.214 42 A C 0.890 178.514 177.584 0.066 0.000 1.183 42 A CA 1.574 53.638 52.037 0.046 0.000 0.622 42 A CB -0.159 18.860 19.000 0.031 0.000 0.824 42 A HN 0.663 nan 8.150 nan 0.000 0.444 43 G N -2.155 106.694 108.800 0.083 0.000 2.827 43 G HA2 0.516 4.475 3.960 -0.001 0.000 0.296 43 G HA3 0.516 4.475 3.960 -0.001 0.000 0.296 43 G C -0.920 174.056 174.900 0.128 0.000 1.362 43 G CA -0.833 44.330 45.100 0.105 0.000 0.809 43 G HN 0.197 nan 8.290 nan 0.000 0.522 44 L N 2.007 123.336 121.223 0.176 0.000 2.417 44 L HA 0.313 4.652 4.340 -0.001 0.000 0.268 44 L C -1.506 175.492 176.870 0.214 0.000 1.158 44 L CA -1.366 53.608 54.840 0.223 0.000 0.819 44 L CB 1.141 43.420 42.059 0.367 0.000 1.112 44 L HN 0.318 nan 8.230 nan 0.000 0.458 45 P HA 0.021 nan 4.420 nan 0.000 0.271 45 P C -1.134 176.175 177.300 0.015 0.000 1.218 45 P CA -0.333 62.822 63.100 0.092 0.000 0.780 45 P CB 0.686 32.424 31.700 0.064 0.000 0.901 46 D N 3.346 123.690 120.400 -0.093 0.000 2.339 46 D HA 0.112 4.751 4.640 -0.001 0.000 0.241 46 D C -1.381 174.610 176.300 -0.515 0.000 1.183 46 D CA -2.397 51.427 54.000 -0.294 0.000 0.859 46 D CB 0.744 41.527 40.800 -0.029 0.000 1.067 46 D HN 0.166 nan 8.370 nan 0.000 0.484 47 P HA -0.047 nan 4.420 nan 0.000 0.233 47 P C 0.828 177.583 177.300 -0.909 0.000 1.167 47 P CA 0.469 62.920 63.100 -1.082 0.000 0.770 47 P CB -0.027 30.628 31.700 -1.742 0.000 0.837 48 F N -0.612 119.084 119.950 -0.423 0.000 2.797 48 F HA 0.184 4.710 4.527 -0.002 0.000 0.302 48 F C 1.361 177.051 175.800 -0.183 0.000 1.130 48 F CA -0.318 57.536 58.000 -0.244 0.000 1.387 48 F CB -0.486 38.416 39.000 -0.165 0.000 1.107 48 F HN -0.114 nan 8.300 nan 0.000 0.577 49 Q N 2.688 122.437 119.800 -0.085 0.000 2.293 49 Q HA 0.211 4.550 4.340 -0.001 0.000 0.263 49 Q C -2.520 173.411 176.000 -0.115 0.000 1.002 49 Q CA -2.391 53.367 55.803 -0.075 0.000 0.910 49 Q CB 0.574 29.261 28.738 -0.085 0.000 1.185 49 Q HN -0.058 nan 8.270 nan 0.000 0.401 50 P HA 0.012 nan 4.420 nan 0.000 0.261 50 P C -2.409 174.808 177.300 -0.138 0.000 1.183 50 P CA -0.544 62.495 63.100 -0.102 0.000 0.761 50 P CB 0.174 31.833 31.700 -0.068 0.000 0.785 51 P HA 0.142 nan 4.420 nan 0.000 0.297 51 P C 0.187 177.338 177.300 -0.248 0.000 1.303 51 P CA -0.153 62.794 63.100 -0.255 0.000 0.753 51 P CB 0.727 32.246 31.700 -0.300 0.000 1.281 52 S N -1.662 113.808 115.700 -0.384 0.000 2.478 52 S HA 0.166 4.635 4.470 -0.001 0.000 0.222 52 S C 0.866 175.379 174.600 -0.144 0.000 1.008 52 S CA 0.306 58.328 58.200 -0.297 0.000 0.928 52 S CB -0.308 62.533 63.200 -0.598 0.000 0.781 52 S HN 0.255 nan 8.310 nan 0.000 0.518 53 L N 1.270 122.386 121.223 -0.179 0.000 2.354 53 L HA 0.489 4.828 4.340 -0.001 0.000 0.264 53 L C -2.732 174.086 176.870 -0.086 0.000 1.008 53 L CA -2.631 52.171 54.840 -0.063 0.000 0.819 53 L CB 1.615 43.676 42.059 0.003 0.000 1.339 53 L HN -0.138 nan 8.230 nan 0.000 0.420 54 P HA 0.158 nan 4.420 nan 0.000 0.268 54 P C -0.640 176.619 177.300 -0.068 0.000 1.208 54 P CA -0.009 63.057 63.100 -0.057 0.000 0.777 54 P CB 0.503 32.182 31.700 -0.035 0.000 0.875 55 I N 1.297 121.817 120.570 -0.083 0.000 2.474 55 I HA 0.118 4.287 4.170 -0.001 0.000 0.287 55 I C 0.732 176.805 176.117 -0.074 0.000 1.048 55 I CA 0.435 61.679 61.300 -0.093 0.000 1.383 55 I CB 0.655 38.587 38.000 -0.113 0.000 1.412 55 I HN 0.255 nan 8.210 nan 0.000 0.531 56 T N 5.453 119.971 114.554 -0.060 0.000 2.918 56 T HA 0.560 4.909 4.350 -0.001 0.000 0.286 56 T C -0.524 174.126 174.700 -0.084 0.000 1.026 56 T CA -0.472 61.594 62.100 -0.057 0.000 1.031 56 T CB 1.973 70.862 68.868 0.034 0.000 1.046 56 T HN 0.197 nan 8.240 nan 0.000 0.479 57 V N 2.940 122.748 119.914 -0.177 0.000 2.588 57 V HA 0.521 4.640 4.120 -0.001 0.000 0.304 57 V C -1.431 174.483 176.094 -0.301 0.000 1.042 57 V CA -0.879 61.302 62.300 -0.197 0.000 0.877 57 V CB 1.224 32.942 31.823 -0.176 0.000 0.996 57 V HN 0.789 nan 8.190 nan 0.000 0.425 58 Y N 2.811 122.907 120.300 -0.341 0.000 2.485 58 Y HA 0.677 5.226 4.550 -0.001 0.000 0.345 58 Y C -0.419 175.407 175.900 -0.123 0.000 0.998 58 Y CA -1.005 57.003 58.100 -0.153 0.000 1.059 58 Y CB 1.746 40.087 38.460 -0.198 0.000 1.234 58 Y HN 0.522 nan 8.280 nan 0.000 0.461 59 Y N 0.832 121.244 120.300 0.187 0.000 2.352 59 Y HA 0.689 5.238 4.550 -0.002 0.000 0.326 59 Y C -0.047 175.996 175.900 0.239 0.000 1.166 59 Y CA -1.022 57.190 58.100 0.186 0.000 1.182 59 Y CB 1.562 40.084 38.460 0.104 0.000 1.216 59 Y HN 0.599 nan 8.280 nan 0.000 0.474 60 A N 2.201 125.227 122.820 0.343 0.000 2.385 60 A HA 0.701 5.020 4.320 -0.001 0.000 0.290 60 A C -1.768 175.919 177.584 0.172 0.000 1.094 60 A CA -0.615 51.576 52.037 0.257 0.000 0.729 60 A CB 0.672 19.816 19.000 0.240 0.000 1.194 60 A HN 0.489 nan 8.150 nan 0.000 0.442 61 V N 3.387 123.353 119.914 0.085 0.000 2.384 61 V HA 0.324 4.443 4.120 -0.001 0.000 0.287 61 V C -0.374 175.602 176.094 -0.196 0.000 1.020 61 V CA -0.406 61.876 62.300 -0.030 0.000 0.850 61 V CB 1.382 33.169 31.823 -0.061 0.000 0.987 61 V HN 0.800 nan 8.190 nan 0.000 0.436 62 L N 4.449 125.590 121.223 -0.137 0.000 2.356 62 L HA 0.394 4.733 4.340 -0.001 0.000 0.282 62 L C 1.193 177.989 176.870 -0.123 0.000 1.132 62 L CA 0.549 55.346 54.840 -0.073 0.000 0.923 62 L CB 0.530 42.498 42.059 -0.151 0.000 1.278 62 L HN 0.699 nan 8.230 nan 0.000 0.436 63 E N 2.686 122.625 120.200 -0.435 0.000 2.031 63 E HA -0.071 4.278 4.350 -0.001 0.000 0.193 63 E C 0.190 176.832 176.600 0.069 0.000 0.994 63 E CA 1.370 57.644 56.400 -0.211 0.000 0.800 63 E CB 0.283 29.779 29.700 -0.340 0.000 0.752 63 E HN 0.554 nan 8.360 nan 0.000 0.447 64 R N -0.989 119.661 120.500 0.249 0.000 2.711 64 R HA 0.554 4.893 4.340 -0.001 0.000 0.284 64 R C 0.322 176.769 176.300 0.244 0.000 0.968 64 R CA 0.117 56.349 56.100 0.220 0.000 0.924 64 R CB 1.205 31.621 30.300 0.192 0.000 1.162 64 R HN 0.016 nan 8.270 nan 0.000 0.465 65 A N 0.714 123.654 122.820 0.200 0.000 2.172 65 A HA -0.037 4.282 4.320 -0.001 0.000 0.216 65 A C 0.952 178.672 177.584 0.227 0.000 1.154 65 A CA 0.850 53.017 52.037 0.218 0.000 0.701 65 A CB -0.330 18.769 19.000 0.165 0.000 0.789 65 A HN 0.762 nan 8.150 nan 0.000 0.465 66 c N -1.302 117.447 118.600 0.249 0.000 3.559 66 c HA 0.307 4.876 4.570 -0.001 0.000 0.314 66 c C 1.317 175.656 174.090 0.415 0.000 1.419 66 c CA -0.834 55.708 56.329 0.355 0.000 1.775 66 c CB -0.580 42.159 42.510 0.382 0.000 2.430 66 c HN 0.442 nan 8.230 nan 0.000 0.686 67 R N 1.324 121.978 120.500 0.256 0.000 2.668 67 R HA 0.399 4.738 4.340 -0.001 0.000 0.268 67 R C 0.111 176.551 176.300 0.232 0.000 1.232 67 R CA 0.386 56.578 56.100 0.153 0.000 1.166 67 R CB 0.271 30.501 30.300 -0.116 0.000 1.179 67 R HN 0.226 nan 8.270 nan 0.000 0.606 68 S N -0.458 115.333 115.700 0.153 0.000 2.621 68 S HA 0.467 4.936 4.470 -0.001 0.000 0.302 68 S C -0.973 173.723 174.600 0.160 0.000 1.093 68 S CA -0.730 57.622 58.200 0.253 0.000 1.017 68 S CB 2.110 65.542 63.200 0.386 0.000 1.077 68 S HN 0.326 nan 8.310 nan 0.000 0.517 69 V N 2.695 122.711 119.914 0.170 0.000 2.789 69 V HA 0.739 4.858 4.120 -0.001 0.000 0.311 69 V C -1.786 174.342 176.094 0.058 0.000 1.073 69 V CA -0.813 61.575 62.300 0.147 0.000 0.921 69 V CB 1.878 33.794 31.823 0.154 0.000 1.009 69 V HN 0.713 nan 8.190 nan 0.000 0.426 70 L N 6.815 128.068 121.223 0.051 0.000 2.343 70 L HA 0.611 4.950 4.340 -0.001 0.000 0.278 70 L C -0.972 175.867 176.870 -0.051 0.000 0.996 70 L CA -0.125 54.702 54.840 -0.023 0.000 0.831 70 L CB 1.597 43.663 42.059 0.011 0.000 1.232 70 L HN 0.635 nan 8.230 nan 0.000 0.413 71 L N 6.720 127.811 121.223 -0.219 0.000 2.363 71 L HA 0.420 4.759 4.340 -0.001 0.000 0.286 71 L C -0.244 176.388 176.870 -0.395 0.000 1.106 71 L CA -0.258 54.300 54.840 -0.470 0.000 0.859 71 L CB -0.285 41.230 42.059 -0.907 0.000 1.223 71 L HN 0.747 nan 8.230 nan 0.000 0.446 72 N N 3.197 121.863 118.700 -0.056 0.000 2.284 72 N HA 0.865 5.604 4.740 -0.001 0.000 0.289 72 N C -1.365 174.251 175.510 0.175 0.000 1.179 72 N CA -0.613 52.493 53.050 0.094 0.000 0.774 72 N CB 3.122 41.654 38.487 0.076 0.000 1.548 72 N HN 0.495 nan 8.380 nan 0.000 0.473 73 A N 0.907 123.785 122.820 0.097 0.000 2.583 73 A HA 0.579 4.898 4.320 -0.001 0.000 0.292 73 A C -3.060 174.514 177.584 -0.017 0.000 1.045 73 A CA -0.908 51.036 52.037 -0.154 0.000 0.672 73 A CB 0.287 18.770 19.000 -0.861 0.000 1.283 73 A HN 0.562 nan 8.150 nan 0.000 0.419 74 P HA 0.272 nan 4.420 nan 0.000 0.262 74 P C -0.220 177.121 177.300 0.069 0.000 1.182 74 P CA 0.510 63.651 63.100 0.068 0.000 0.761 74 P CB 0.746 32.510 31.700 0.106 0.000 0.795 75 S N 1.170 116.914 115.700 0.074 0.000 2.537 75 S HA 0.206 4.675 4.470 -0.001 0.000 0.301 75 S C 1.000 175.660 174.600 0.100 0.000 1.092 75 S CA -0.496 57.761 58.200 0.095 0.000 1.048 75 S CB 1.185 64.439 63.200 0.091 0.000 1.053 75 S HN 0.363 nan 8.310 nan 0.000 0.501 76 E N 3.061 123.358 120.200 0.162 0.000 2.427 76 E HA 0.167 4.516 4.350 -0.001 0.000 0.196 76 E C 1.675 178.254 176.600 -0.035 0.000 1.028 76 E CA 1.116 57.584 56.400 0.113 0.000 0.864 76 E CB -0.254 29.593 29.700 0.245 0.000 0.813 76 E HN 0.662 nan 8.360 nan 0.000 0.514 77 A N 1.284 124.139 122.820 0.060 0.000 1.865 77 A HA -0.119 4.200 4.320 -0.001 0.000 0.217 77 A C -0.241 177.216 177.584 -0.212 0.000 1.191 77 A CA 1.571 53.549 52.037 -0.100 0.000 0.623 77 A CB -1.649 17.406 19.000 0.092 0.000 0.826 77 A HN 0.289 nan 8.150 nan 0.000 0.444 78 P HA -0.180 nan 4.420 nan 0.000 0.214 78 P C 1.437 178.653 177.300 -0.140 0.000 1.163 78 P CA 1.616 64.647 63.100 -0.115 0.000 0.889 78 P CB -0.103 31.565 31.700 -0.053 0.000 0.790 79 Q N -0.928 118.796 119.800 -0.126 0.000 2.197 79 Q HA -0.146 4.193 4.340 -0.001 0.000 0.207 79 Q C 2.045 177.926 176.000 -0.199 0.000 0.984 79 Q CA 1.238 56.965 55.803 -0.128 0.000 0.869 79 Q CB -1.043 27.638 28.738 -0.095 0.000 0.906 79 Q HN 0.251 nan 8.270 nan 0.000 0.426 80 I N -0.764 119.604 120.570 -0.337 0.000 2.226 80 I HA -0.222 3.947 4.170 -0.001 0.000 0.245 80 I C 1.924 177.874 176.117 -0.278 0.000 1.100 80 I CA 0.894 61.930 61.300 -0.440 0.000 1.374 80 I CB -0.867 36.629 38.000 -0.840 0.000 1.057 80 I HN 0.063 nan 8.210 nan 0.000 0.413 81 V N 2.204 121.938 119.914 -0.300 0.000 2.221 81 V HA -0.228 3.891 4.120 -0.001 0.000 0.242 81 V C 2.637 178.734 176.094 0.005 0.000 1.041 81 V CA 2.122 64.287 62.300 -0.225 0.000 0.995 81 V CB -0.861 30.763 31.823 -0.332 0.000 0.635 81 V HN 0.484 nan 8.190 nan 0.000 0.448 82 R N 1.534 122.013 120.500 -0.035 0.000 2.316 82 R HA 0.014 4.353 4.340 -0.001 0.000 0.202 82 R C 1.113 177.409 176.300 -0.008 0.000 1.029 82 R CA 1.393 57.495 56.100 0.004 0.000 1.018 82 R CB -0.327 29.968 30.300 -0.009 0.000 0.888 82 R HN 0.516 nan 8.270 nan 0.000 0.471 83 G N 0.656 109.435 108.800 -0.035 0.000 4.757 83 G HA2 0.539 4.498 3.960 -0.001 0.000 0.303 83 G HA3 0.539 4.498 3.960 -0.001 0.000 0.303 83 G C -0.450 174.416 174.900 -0.058 0.000 1.318 83 G CA -0.106 44.966 45.100 -0.046 0.000 1.020 83 G HN 0.398 nan 8.290 nan 0.000 0.589 84 A N 0.184 122.982 122.820 -0.036 0.000 2.295 84 A HA 0.766 5.085 4.320 -0.001 0.000 0.318 84 A C 0.766 178.271 177.584 -0.133 0.000 1.134 84 A CA -0.327 51.661 52.037 -0.081 0.000 0.827 84 A CB 1.005 19.977 19.000 -0.047 0.000 1.136 84 A HN 0.629 nan 8.150 nan 0.000 0.493 85 S N -0.191 115.417 115.700 -0.153 0.000 2.573 85 S HA -0.064 4.405 4.470 -0.001 0.000 0.297 85 S C 1.241 175.740 174.600 -0.169 0.000 1.280 85 S CA 0.750 58.867 58.200 -0.137 0.000 1.061 85 S CB 0.225 63.352 63.200 -0.123 0.000 0.812 85 S HN 0.838 nan 8.310 nan 0.000 0.500 86 E N 2.715 122.847 120.200 -0.113 0.000 2.070 86 E HA -0.251 4.098 4.350 -0.001 0.000 0.197 86 E C 1.459 177.991 176.600 -0.113 0.000 1.004 86 E CA 1.962 58.302 56.400 -0.100 0.000 0.805 86 E CB -0.211 29.452 29.700 -0.062 0.000 0.744 86 E HN 0.837 nan 8.360 nan 0.000 0.451 87 D N -0.245 120.096 120.400 -0.099 0.000 2.092 87 D HA -0.154 4.485 4.640 -0.001 0.000 0.193 87 D C 1.965 178.191 176.300 -0.122 0.000 0.994 87 D CA 1.244 55.192 54.000 -0.087 0.000 0.828 87 D CB -0.311 40.451 40.800 -0.063 0.000 0.963 87 D HN 0.188 nan 8.370 nan 0.000 0.450 88 V N 0.376 120.182 119.914 -0.180 0.000 2.809 88 V HA -0.087 4.032 4.120 -0.001 0.000 0.256 88 V C 2.297 178.145 176.094 -0.410 0.000 1.080 88 V CA 1.243 63.407 62.300 -0.227 0.000 1.102 88 V CB -0.372 31.324 31.823 -0.211 0.000 0.705 88 V HN 0.143 nan 8.190 nan 0.000 0.475 89 R N -0.223 119.967 120.500 -0.517 0.000 2.193 89 R HA -0.075 4.264 4.340 -0.001 0.000 0.229 89 R C 2.236 178.455 176.300 -0.135 0.000 1.110 89 R CA 0.832 56.615 56.100 -0.528 0.000 0.988 89 R CB -0.209 29.901 30.300 -0.316 0.000 0.871 89 R HN 0.415 nan 8.270 nan 0.000 0.458 90 K N 0.455 120.799 120.400 -0.093 0.000 2.113 90 K HA -0.173 4.146 4.320 -0.001 0.000 0.208 90 K C 0.656 177.277 176.600 0.035 0.000 1.047 90 K CA 1.196 57.472 56.287 -0.017 0.000 0.928 90 K CB -0.041 32.447 32.500 -0.021 0.000 0.716 90 K HN 0.075 nan 8.250 nan 0.000 0.446 91 Q N 0.361 120.199 119.800 0.063 0.000 2.316 91 Q HA 0.216 4.555 4.340 -0.001 0.000 0.264 91 Q C -2.523 173.629 176.000 0.253 0.000 0.987 91 Q CA -2.525 53.350 55.803 0.121 0.000 0.852 91 Q CB 1.875 30.674 28.738 0.102 0.000 1.287 91 Q HN -0.078 nan 8.270 nan 0.000 0.448 92 P HA 0.036 nan 4.420 nan 0.000 0.272 92 P C -1.298 176.085 177.300 0.139 0.000 1.230 92 P CA -0.082 63.108 63.100 0.150 0.000 0.788 92 P CB 0.326 32.030 31.700 0.006 0.000 0.949 93 Y N -0.491 119.795 120.300 -0.022 0.000 2.457 93 Y HA 0.528 5.077 4.550 -0.001 0.000 0.333 93 Y C -0.096 175.783 175.900 -0.035 0.000 1.119 93 Y CA -1.395 56.670 58.100 -0.059 0.000 1.143 93 Y CB 0.528 38.815 38.460 -0.288 0.000 1.230 93 Y HN 0.158 nan 8.280 nan 0.000 0.469 94 N N 2.806 121.619 118.700 0.188 0.000 2.499 94 N HA 0.341 5.080 4.740 -0.001 0.000 0.281 94 N C -1.592 174.104 175.510 0.311 0.000 1.098 94 N CA -0.421 52.727 53.050 0.165 0.000 0.979 94 N CB 1.947 40.513 38.487 0.131 0.000 1.121 94 N HN 0.723 nan 8.380 nan 0.000 0.466 95 L N 1.457 122.852 121.223 0.287 0.000 2.346 95 L HA 0.528 4.867 4.340 -0.001 0.000 0.276 95 L C -0.559 176.499 176.870 0.313 0.000 1.006 95 L CA -0.174 54.847 54.840 0.303 0.000 0.817 95 L CB 1.841 44.046 42.059 0.243 0.000 1.272 95 L HN 0.433 nan 8.230 nan 0.000 0.421 96 T N 6.065 120.751 114.554 0.220 0.000 2.848 96 T HA 0.659 5.008 4.350 -0.001 0.000 0.285 96 T C -0.555 174.224 174.700 0.131 0.000 0.995 96 T CA -0.216 61.990 62.100 0.176 0.000 0.970 96 T CB 1.097 70.026 68.868 0.101 0.000 0.976 96 T HN 0.414 nan 8.240 nan 0.000 0.441 97 I N 2.419 123.070 120.570 0.135 0.000 2.447 97 I HA 0.726 4.895 4.170 -0.001 0.000 0.287 97 I C -0.264 175.830 176.117 -0.037 0.000 1.023 97 I CA -1.008 60.319 61.300 0.045 0.000 1.083 97 I CB 1.625 39.705 38.000 0.134 0.000 1.245 97 I HN 0.696 nan 8.210 nan 0.000 0.434 98 A N 5.795 128.506 122.820 -0.182 0.000 2.449 98 A HA 0.825 5.144 4.320 -0.001 0.000 0.302 98 A C -2.101 175.180 177.584 -0.506 0.000 1.048 98 A CA -0.415 51.441 52.037 -0.302 0.000 0.708 98 A CB 1.136 19.947 19.000 -0.315 0.000 1.274 98 A HN 0.675 nan 8.150 nan 0.000 0.410 99 W N 0.845 121.829 121.300 -0.527 0.000 2.632 99 W HA 0.740 5.400 4.660 -0.001 0.000 0.328 99 W C -1.025 175.085 176.519 -0.682 0.000 1.044 99 W CA -0.223 56.836 57.345 -0.476 0.000 1.225 99 W CB 1.558 30.696 29.460 -0.537 0.000 1.396 99 W HN 0.515 nan 8.180 nan 0.000 0.499 100 F N 1.290 121.247 119.950 0.012 0.000 2.593 100 F HA 0.571 5.098 4.527 -0.001 0.000 0.320 100 F C 0.280 176.026 175.800 -0.090 0.000 1.060 100 F CA -1.560 56.418 58.000 -0.038 0.000 0.940 100 F CB 1.482 40.426 39.000 -0.093 0.000 1.268 100 F HN 0.031 nan 8.300 nan 0.000 0.475 101 R N 2.092 122.614 120.500 0.037 0.000 2.255 101 R HA 0.470 4.809 4.340 -0.001 0.000 0.326 101 R C -0.747 175.494 176.300 -0.099 0.000 0.986 101 R CA -0.922 55.033 56.100 -0.241 0.000 0.847 101 R CB 1.324 31.426 30.300 -0.331 0.000 1.111 101 R HN 0.736 nan 8.270 nan 0.000 0.452 102 M N 2.812 122.319 119.600 -0.155 0.000 2.228 102 M HA 0.231 4.711 4.480 -0.001 0.000 0.351 102 M C 0.062 176.328 176.300 -0.058 0.000 1.233 102 M CA 0.605 55.849 55.300 -0.095 0.000 1.129 102 M CB 1.267 33.801 32.600 -0.110 0.000 1.604 102 M HN 0.708 nan 8.290 nan 0.000 0.457 103 G N 2.157 110.961 108.800 0.008 0.000 3.209 103 G HA2 0.604 4.563 3.960 -0.001 0.000 0.236 103 G HA3 0.604 4.563 3.960 -0.001 0.000 0.236 103 G C -0.602 174.323 174.900 0.042 0.000 1.329 103 G CA -0.675 44.436 45.100 0.018 0.000 1.015 103 G HN 0.913 nan 8.290 nan 0.000 0.571 104 G N -0.198 108.624 108.800 0.037 0.000 2.404 104 G HA2 0.309 4.268 3.960 -0.001 0.000 0.289 104 G HA3 0.309 4.268 3.960 -0.001 0.000 0.289 104 G C 0.521 175.456 174.900 0.059 0.000 1.074 104 G CA 0.693 45.816 45.100 0.038 0.000 1.210 104 G HN 1.123 nan 8.290 nan 0.000 0.434 105 N N -0.525 118.232 118.700 0.094 0.000 2.727 105 N HA -0.238 4.501 4.740 -0.001 0.000 0.249 105 N C 0.030 175.628 175.510 0.147 0.000 1.048 105 N CA 1.330 54.441 53.050 0.101 0.000 0.714 105 N CB -1.579 36.895 38.487 -0.021 0.000 0.959 105 N HN 1.100 nan 8.380 nan 0.000 0.544 106 c N -2.950 115.842 118.600 0.319 0.000 3.312 106 c HA 0.958 5.527 4.570 -0.001 0.000 0.332 106 c C -0.658 173.635 174.090 0.339 0.000 1.340 106 c CA -0.604 55.950 56.329 0.376 0.000 1.265 106 c CB 1.445 44.060 42.510 0.175 0.000 1.563 106 c HN 0.750 nan 8.230 nan 0.000 0.471 107 A N 1.048 124.085 122.820 0.361 0.000 2.455 107 A HA 0.859 5.178 4.320 -0.001 0.000 0.300 107 A C -1.227 176.582 177.584 0.375 0.000 1.040 107 A CA -0.496 51.674 52.037 0.222 0.000 0.697 107 A CB 0.902 19.849 19.000 -0.089 0.000 1.265 107 A HN 0.973 nan 8.150 nan 0.000 0.407 108 I N 2.995 123.755 120.570 0.316 0.000 2.321 108 I HA 0.348 4.517 4.170 -0.001 0.000 0.291 108 I C -2.340 173.999 176.117 0.370 0.000 0.998 108 I CA -2.087 59.402 61.300 0.315 0.000 1.227 108 I CB 2.093 40.222 38.000 0.214 0.000 1.368 108 I HN 0.345 nan 8.210 nan 0.000 0.466 109 P HA 0.252 nan 4.420 nan 0.000 0.276 109 P C 0.211 177.531 177.300 0.034 0.000 1.235 109 P CA 0.089 63.212 63.100 0.039 0.000 0.772 109 P CB 1.130 32.867 31.700 0.062 0.000 0.871 110 I N 0.207 120.703 120.570 -0.123 0.000 3.136 110 I HA 0.115 4.284 4.170 -0.001 0.000 0.262 110 I C 0.837 176.829 176.117 -0.208 0.000 1.132 110 I CA 0.840 62.119 61.300 -0.035 0.000 1.450 110 I CB 0.397 38.279 38.000 -0.196 0.000 1.315 110 I HN 0.318 nan 8.210 nan 0.000 0.460 111 T N 0.927 115.239 114.554 -0.403 0.000 2.956 111 T HA 0.603 4.952 4.350 -0.001 0.000 0.312 111 T C -1.440 173.017 174.700 -0.406 0.000 1.151 111 T CA -0.391 61.329 62.100 -0.634 0.000 1.024 111 T CB 1.657 69.701 68.868 -1.373 0.000 1.140 111 T HN -0.183 nan 8.240 nan 0.000 0.473 112 V N 5.193 124.893 119.914 -0.358 0.000 2.709 112 V HA 0.692 4.811 4.120 -0.001 0.000 0.308 112 V C -0.592 175.388 176.094 -0.190 0.000 1.062 112 V CA -0.828 61.338 62.300 -0.223 0.000 0.901 112 V CB 1.858 33.581 31.823 -0.166 0.000 1.003 112 V HN 0.909 nan 8.190 nan 0.000 0.425 113 M N 3.304 122.833 119.600 -0.118 0.000 2.327 113 M HA 0.605 5.084 4.480 -0.001 0.000 0.298 113 M C -0.889 175.294 176.300 -0.195 0.000 1.065 113 M CA -0.388 54.806 55.300 -0.177 0.000 0.916 113 M CB 2.703 35.258 32.600 -0.074 0.000 1.630 113 M HN 0.578 nan 8.290 nan 0.000 0.442 114 E N 1.721 121.695 120.200 -0.377 0.000 2.212 114 E HA 0.642 4.991 4.350 -0.001 0.000 0.268 114 E C -1.855 174.454 176.600 -0.484 0.000 0.902 114 E CA -0.714 55.543 56.400 -0.238 0.000 0.779 114 E CB 2.401 32.032 29.700 -0.114 0.000 1.172 114 E HN 0.470 nan 8.360 nan 0.000 0.409 115 Y N -0.103 120.188 120.300 -0.015 0.000 2.524 115 Y HA 0.549 5.098 4.550 -0.002 0.000 0.347 115 Y C 0.180 176.037 175.900 -0.072 0.000 1.005 115 Y CA -0.749 57.322 58.100 -0.048 0.000 1.025 115 Y CB 2.534 40.965 38.460 -0.048 0.000 1.275 115 Y HN 0.395 nan 8.280 nan 0.000 0.460 116 T N 0.752 115.326 114.554 0.034 0.000 2.816 116 T HA 0.390 4.739 4.350 -0.001 0.000 0.299 116 T C -1.304 173.339 174.700 -0.095 0.000 1.230 116 T CA -0.654 61.423 62.100 -0.039 0.000 1.007 116 T CB 0.924 69.782 68.868 -0.017 0.000 1.289 116 T HN 0.681 nan 8.240 nan 0.000 0.508 117 E N 0.018 120.155 120.200 -0.106 0.000 2.297 117 E HA -0.164 4.186 4.350 -0.001 0.000 0.228 117 E C -0.534 175.948 176.600 -0.196 0.000 1.213 117 E CA 0.378 56.714 56.400 -0.106 0.000 0.712 117 E CB -2.411 27.257 29.700 -0.053 0.000 1.202 117 E HN 0.585 nan 8.360 nan 0.000 0.376 118 c N 0.591 118.940 118.600 -0.419 0.000 2.401 118 c HA 0.433 5.002 4.570 -0.001 0.000 0.365 118 c C 1.296 175.057 174.090 -0.549 0.000 1.250 118 c CA -0.374 55.549 56.329 -0.677 0.000 2.131 118 c CB 1.356 42.942 42.510 -1.540 0.000 2.445 118 c HN 0.384 nan 8.230 nan 0.000 0.550 119 S N 0.487 116.025 115.700 -0.271 0.000 2.480 119 S HA 0.322 4.791 4.470 -0.001 0.000 0.286 119 S C 0.357 175.013 174.600 0.093 0.000 1.180 119 S CA -0.430 57.756 58.200 -0.024 0.000 1.075 119 S CB 0.314 63.525 63.200 0.019 0.000 0.996 119 S HN 0.696 nan 8.310 nan 0.000 0.487 120 Y N 2.452 122.854 120.300 0.170 0.000 2.483 120 Y HA -0.071 4.478 4.550 -0.002 0.000 0.291 120 Y C 2.235 178.185 175.900 0.084 0.000 1.143 120 Y CA 1.235 59.440 58.100 0.176 0.000 1.289 120 Y CB -0.463 38.062 38.460 0.109 0.000 0.983 120 Y HN 0.804 nan 8.280 nan 0.000 0.556 121 N N 0.668 119.483 118.700 0.191 0.000 2.575 121 N HA 0.242 4.981 4.740 -0.001 0.000 0.275 121 N C 0.099 175.650 175.510 0.069 0.000 1.202 121 N CA -0.000 53.114 53.050 0.107 0.000 0.945 121 N CB -0.155 38.380 38.487 0.081 0.000 1.247 121 N HN 0.102 nan 8.380 nan 0.000 0.510 122 K N -0.891 119.551 120.400 0.069 0.000 2.555 122 K HA 0.427 4.746 4.320 -0.001 0.000 0.279 122 K C -0.639 175.980 176.600 0.033 0.000 0.986 122 K CA -0.591 55.718 56.287 0.037 0.000 0.880 122 K CB 1.835 34.344 32.500 0.015 0.000 1.474 122 K HN 0.217 nan 8.250 nan 0.000 0.433 123 S N 0.552 116.261 115.700 0.013 0.000 2.572 123 S HA 0.071 4.540 4.470 -0.001 0.000 0.267 123 S C -0.233 174.364 174.600 -0.005 0.000 1.361 123 S CA -0.459 57.742 58.200 0.002 0.000 1.009 123 S CB 0.184 63.382 63.200 -0.003 0.000 0.888 123 S HN 0.386 nan 8.310 nan 0.000 0.553 124 L N 3.355 124.563 121.223 -0.025 0.000 2.410 124 L HA 0.475 4.815 4.340 -0.001 0.000 0.273 124 L C 1.260 178.042 176.870 -0.146 0.000 1.144 124 L CA 1.509 56.320 54.840 -0.048 0.000 0.863 124 L CB -0.047 41.970 42.059 -0.071 0.000 1.140 124 L HN 0.905 nan 8.230 nan 0.000 0.463 125 G N 3.544 112.187 108.800 -0.260 0.000 2.153 125 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.252 125 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.252 125 G C 0.423 175.188 174.900 -0.225 0.000 0.994 125 G CA 0.250 44.984 45.100 -0.610 0.000 0.698 125 G HN 1.293 nan 8.290 nan 0.000 0.521 126 A N -0.206 122.551 122.820 -0.106 0.000 3.094 126 A HA 0.629 4.948 4.320 -0.001 0.000 0.288 126 A C 0.672 178.234 177.584 -0.035 0.000 1.519 126 A CA 0.428 52.447 52.037 -0.030 0.000 1.227 126 A CB -0.255 18.735 19.000 -0.017 0.000 1.175 126 A HN 0.846 nan 8.150 nan 0.000 0.568 127 c N 1.354 119.953 118.600 -0.002 0.000 2.562 127 c HA 0.574 5.143 4.570 -0.001 0.000 0.332 127 c C -1.134 172.958 174.090 0.004 0.000 1.201 127 c CA -0.944 55.367 56.329 -0.030 0.000 1.803 127 c CB 1.846 44.343 42.510 -0.023 0.000 2.328 127 c HN 0.621 nan 8.230 nan 0.000 0.500 128 P HA 0.048 nan 4.420 nan 0.000 0.221 128 P C -0.167 177.103 177.300 -0.051 0.000 1.150 128 P CA 1.347 64.439 63.100 -0.013 0.000 0.800 128 P CB 0.230 31.929 31.700 -0.002 0.000 0.787 129 I N -0.461 120.073 120.570 -0.060 0.000 2.498 129 I HA 0.402 4.571 4.170 -0.001 0.000 0.290 129 I C 0.108 176.172 176.117 -0.087 0.000 1.032 129 I CA -0.771 60.464 61.300 -0.108 0.000 1.073 129 I CB 2.325 40.251 38.000 -0.124 0.000 1.251 129 I HN -0.295 nan 8.210 nan 0.000 0.426 130 R N 2.499 122.911 120.500 -0.146 0.000 2.643 130 R HA 0.437 4.777 4.340 -0.001 0.000 0.269 130 R C -1.028 175.124 176.300 -0.245 0.000 1.037 130 R CA -0.933 55.026 56.100 -0.234 0.000 0.894 130 R CB 2.206 32.381 30.300 -0.209 0.000 1.238 130 R HN 0.676 nan 8.270 nan 0.000 0.459 131 T N -0.587 113.787 114.554 -0.299 0.000 2.913 131 T HA 0.095 4.444 4.350 -0.001 0.000 0.297 131 T C 0.350 174.914 174.700 -0.226 0.000 1.029 131 T CA -0.739 61.215 62.100 -0.243 0.000 1.104 131 T CB 1.168 69.903 68.868 -0.222 0.000 0.964 131 T HN 0.401 nan 8.240 nan 0.000 0.532 132 Q N 2.684 122.368 119.800 -0.194 0.000 2.263 132 Q HA 0.198 4.537 4.340 -0.001 0.000 0.289 132 Q C -2.399 173.543 176.000 -0.096 0.000 1.061 132 Q CA -1.259 54.460 55.803 -0.140 0.000 0.927 132 Q CB -0.124 28.518 28.738 -0.159 0.000 1.154 132 Q HN 0.436 nan 8.270 nan 0.000 0.378 133 P HA -0.072 nan 4.420 nan 0.000 0.261 133 P C -0.874 176.454 177.300 0.046 0.000 1.173 133 P CA 0.555 63.658 63.100 0.006 0.000 0.760 133 P CB 0.557 32.372 31.700 0.192 0.000 0.783 134 R N 2.703 123.152 120.500 -0.085 0.000 2.540 134 R HA 0.526 4.865 4.340 -0.001 0.000 0.287 134 R C -0.776 175.420 176.300 -0.173 0.000 0.980 134 R CA -0.300 55.770 56.100 -0.050 0.000 0.966 134 R CB 1.175 31.415 30.300 -0.099 0.000 1.106 134 R HN 0.584 nan 8.270 nan 0.000 0.480 135 W N 0.304 121.577 121.300 -0.044 0.000 3.167 135 W HA 0.339 4.998 4.660 -0.001 0.000 0.324 135 W C -0.332 176.140 176.519 -0.078 0.000 1.230 135 W CA -0.425 56.902 57.345 -0.030 0.000 1.184 135 W CB 1.771 31.219 29.460 -0.020 0.000 1.414 135 W HN 0.321 nan 8.180 nan 0.000 0.551 136 N N 1.110 119.944 118.700 0.224 0.000 2.455 136 N HA 0.272 5.011 4.740 -0.001 0.000 0.285 136 N C -0.334 175.209 175.510 0.055 0.000 1.080 136 N CA -0.607 52.363 53.050 -0.133 0.000 0.932 136 N CB 1.162 39.440 38.487 -0.349 0.000 1.610 136 N HN 0.668 nan 8.380 nan 0.000 0.493 137 Y N 0.081 120.556 120.300 0.291 0.000 3.021 137 Y HA -0.429 4.120 4.550 -0.002 0.000 0.469 137 Y C 0.519 176.541 175.900 0.203 0.000 1.266 137 Y CA 1.264 59.519 58.100 0.258 0.000 2.486 137 Y CB -1.265 37.374 38.460 0.299 0.000 0.892 137 Y HN 0.564 nan 8.280 nan 0.000 0.506 138 Y N 1.102 121.550 120.300 0.247 0.000 2.458 138 Y HA 0.123 4.672 4.550 -0.001 0.000 0.256 138 Y C 1.658 177.209 175.900 -0.583 0.000 1.159 138 Y CA 0.484 58.490 58.100 -0.157 0.000 1.261 138 Y CB -0.073 38.484 38.460 0.161 0.000 1.119 138 Y HN 0.484 nan 8.280 nan 0.000 0.524 139 D N -1.591 118.661 120.400 -0.247 0.000 2.277 139 D HA -0.137 4.502 4.640 -0.001 0.000 0.208 139 D C 1.892 177.884 176.300 -0.513 0.000 0.962 139 D CA 1.099 54.665 54.000 -0.724 0.000 0.865 139 D CB -0.406 40.023 40.800 -0.619 0.000 0.939 139 D HN 0.148 nan 8.370 nan 0.000 0.510 140 S N -0.222 115.325 115.700 -0.255 0.000 2.555 140 S HA -0.033 4.436 4.470 -0.001 0.000 0.230 140 S C 0.870 175.470 174.600 -0.000 0.000 0.978 140 S CA 0.077 58.230 58.200 -0.077 0.000 0.934 140 S CB -0.886 62.361 63.200 0.077 0.000 0.766 140 S HN 0.596 nan 8.310 nan 0.000 0.533 141 F N -0.929 118.924 119.950 -0.161 0.000 2.944 141 F HA 0.630 5.156 4.527 -0.002 0.000 0.332 141 F C -0.383 175.267 175.800 -0.250 0.000 1.215 141 F CA -0.960 56.938 58.000 -0.171 0.000 1.079 141 F CB 0.051 38.971 39.000 -0.134 0.000 1.272 141 F HN 0.017 nan 8.300 nan 0.000 0.509 142 S N 0.884 116.170 115.700 -0.690 0.000 2.569 142 S HA 0.955 5.424 4.470 -0.001 0.000 0.280 142 S C -0.598 173.564 174.600 -0.731 0.000 1.111 142 S CA -0.378 57.391 58.200 -0.718 0.000 0.887 142 S CB 1.925 64.721 63.200 -0.672 0.000 1.095 142 S HN 0.587 nan 8.310 nan 0.000 0.476 143 A N 0.952 123.391 122.820 -0.635 0.000 2.552 143 A HA 0.918 5.237 4.320 -0.001 0.000 0.288 143 A C -0.690 176.661 177.584 -0.388 0.000 1.193 143 A CA -0.795 51.029 52.037 -0.355 0.000 0.713 143 A CB 0.702 19.554 19.000 -0.246 0.000 1.305 143 A HN 1.323 nan 8.150 nan 0.000 0.424 144 V N -0.537 119.304 119.914 -0.122 0.000 2.713 144 V HA 0.789 4.908 4.120 -0.001 0.000 0.307 144 V C 0.521 176.581 176.094 -0.057 0.000 1.052 144 V CA 0.011 62.236 62.300 -0.126 0.000 0.967 144 V CB 1.045 32.897 31.823 0.047 0.000 1.019 144 V HN 1.612 nan 8.190 nan 0.000 0.459 145 S N 2.043 117.723 115.700 -0.034 0.000 2.608 145 S HA 0.779 5.248 4.470 -0.001 0.000 0.261 145 S C -0.023 174.600 174.600 0.039 0.000 1.314 145 S CA 0.632 58.832 58.200 -0.001 0.000 0.992 145 S CB 0.955 64.165 63.200 0.016 0.000 0.935 145 S HN 2.233 nan 8.310 nan 0.000 0.564 146 E N -0.017 120.205 120.200 0.037 0.000 0.000 146 E HA 0.606 4.955 4.350 -0.001 0.000 0.000 146 E C -1.003 nan 176.600 nan 0.000 0.000 146 E CA -0.253 nan 56.400 nan 0.000 0.000 146 E CB -0.635 29.086 29.700 0.035 0.000 0.000 146 E HN 1.372 nan 8.360 nan 0.000 0.000 147 D N -0.993 nan 120.400 nan 0.000 0.000 147 D HA 0.544 5.184 4.640 -0.001 0.000 0.000 147 D C 0.265 176.604 176.300 0.065 0.000 0.000 147 D CA 0.213 54.243 54.000 0.051 0.000 0.000 147 D CB -0.231 40.598 40.800 0.049 0.000 0.000 147 D HN 1.082 nan 8.370 nan 0.000 0.000 148 N N -1.901 116.856 118.700 0.094 0.000 2.948 148 N HA -0.148 4.591 4.740 -0.001 0.000 0.239 148 N C 0.244 175.872 175.510 0.196 0.000 0.954 148 N CA 0.710 53.843 53.050 0.138 0.000 0.941 148 N CB -0.457 38.094 38.487 0.107 0.000 1.101 148 N HN 0.273 nan 8.380 nan 0.000 0.579 149 L N -0.565 120.773 121.223 0.191 0.000 2.858 149 L HA 0.463 4.802 4.340 -0.001 0.000 0.251 149 L C 1.222 178.323 176.870 0.385 0.000 1.149 149 L CA 0.616 55.597 54.840 0.235 0.000 0.955 149 L CB 0.554 42.694 42.059 0.136 0.000 1.289 149 L HN 0.263 nan 8.230 nan 0.000 0.542 150 G N -1.900 107.088 108.800 0.313 0.000 2.569 150 G HA2 0.503 4.462 3.960 -0.001 0.000 0.300 150 G HA3 0.503 4.462 3.960 -0.001 0.000 0.300 150 G C -1.862 172.985 174.900 -0.087 0.000 1.269 150 G CA -0.332 44.875 45.100 0.179 0.000 0.959 150 G HN -0.173 nan 8.290 nan 0.000 0.478 151 F N 0.463 119.998 119.950 -0.692 0.000 2.547 151 F HA 0.682 5.209 4.527 -0.001 0.000 0.316 151 F C -1.139 174.326 175.800 -0.559 0.000 1.121 151 F CA -1.026 56.415 58.000 -0.933 0.000 0.911 151 F CB 2.299 40.164 39.000 -1.892 0.000 1.179 151 F HN 0.406 nan 8.300 nan 0.000 0.443 152 L N 6.935 127.812 121.223 -0.576 0.000 2.349 152 L HA 0.623 4.962 4.340 -0.001 0.000 0.278 152 L C -1.508 175.088 176.870 -0.457 0.000 0.996 152 L CA -0.355 54.260 54.840 -0.375 0.000 0.825 152 L CB 1.475 43.343 42.059 -0.318 0.000 1.243 152 L HN 0.697 nan 8.230 nan 0.000 0.412 153 M N 3.999 123.477 119.600 -0.203 0.000 2.436 153 M HA 0.473 4.952 4.480 -0.001 0.000 0.331 153 M C -1.323 175.012 176.300 0.059 0.000 1.135 153 M CA -0.665 54.611 55.300 -0.039 0.000 0.987 153 M CB 1.629 34.360 32.600 0.218 0.000 1.687 153 M HN 0.510 nan 8.290 nan 0.000 0.445 154 H N 1.676 120.830 119.070 0.140 0.000 2.589 154 H HA 0.428 4.983 4.556 -0.001 0.000 0.335 154 H C -0.023 175.214 175.328 -0.152 0.000 1.019 154 H CA -0.732 55.293 56.048 -0.039 0.000 1.213 154 H CB 1.589 31.198 29.762 -0.255 0.000 1.472 154 H HN 0.926 nan 8.280 nan 0.000 0.508 155 A N 3.969 126.818 122.820 0.048 0.000 2.462 155 A HA -0.153 4.166 4.320 -0.001 0.000 0.294 155 A C -2.099 175.451 177.584 -0.057 0.000 1.461 155 A CA -0.059 51.978 52.037 0.001 0.000 0.765 155 A CB -1.676 17.191 19.000 -0.221 0.000 1.071 155 A HN 0.407 nan 8.150 nan 0.000 0.401 156 P HA 0.383 nan 4.420 nan 0.000 0.271 156 P C 0.499 177.803 177.300 0.006 0.000 1.216 156 P CA 0.671 63.739 63.100 -0.054 0.000 0.771 156 P CB 0.752 32.603 31.700 0.251 0.000 0.864 157 A N 3.358 126.041 122.820 -0.228 0.000 2.492 157 A HA -0.056 4.263 4.320 -0.001 0.000 0.236 157 A C 1.100 178.649 177.584 -0.058 0.000 1.078 157 A CA -0.173 51.803 52.037 -0.101 0.000 0.773 157 A CB -0.681 18.213 19.000 -0.177 0.000 1.023 157 A HN 0.592 nan 8.150 nan 0.000 0.504 158 F N 0.599 120.386 119.950 -0.272 0.000 2.120 158 F HA -0.169 4.357 4.527 -0.001 0.000 0.300 158 F C 1.765 177.335 175.800 -0.384 0.000 1.095 158 F CA 2.553 60.249 58.000 -0.506 0.000 1.249 158 F CB -0.254 38.600 39.000 -0.243 0.000 0.995 158 F HN 0.728 nan 8.300 nan 0.000 0.480 159 E N -0.854 119.227 120.200 -0.198 0.000 2.516 159 E HA -0.066 4.283 4.350 -0.001 0.000 0.199 159 E C 1.957 178.506 176.600 -0.084 0.000 1.069 159 E CA 0.994 57.281 56.400 -0.189 0.000 0.876 159 E CB -0.574 29.085 29.700 -0.068 0.000 0.843 159 E HN 0.512 nan 8.360 nan 0.000 0.530 160 T N -2.246 112.306 114.554 -0.004 0.000 3.113 160 T HA 0.222 4.571 4.350 -0.001 0.000 0.256 160 T C 1.067 175.973 174.700 0.343 0.000 1.131 160 T CA 0.107 62.386 62.100 0.298 0.000 1.074 160 T CB -0.041 69.110 68.868 0.472 0.000 0.944 160 T HN 0.111 nan 8.240 nan 0.000 0.516 161 A N 0.716 123.573 122.820 0.061 0.000 2.546 161 A HA 0.606 4.925 4.320 -0.001 0.000 0.243 161 A C 1.031 178.677 177.584 0.104 0.000 1.063 161 A CA 0.340 52.450 52.037 0.123 0.000 0.757 161 A CB -0.734 18.177 19.000 -0.149 0.000 0.991 161 A HN 1.163 nan 8.150 nan 0.000 0.503 162 G N 0.691 109.608 108.800 0.195 0.000 2.398 162 G HA2 0.420 4.379 3.960 -0.001 0.000 0.251 162 G HA3 0.420 4.379 3.960 -0.001 0.000 0.251 162 G C -0.653 174.320 174.900 0.122 0.000 1.277 162 G CA -0.036 45.113 45.100 0.083 0.000 0.927 162 G HN 0.938 nan 8.290 nan 0.000 0.477 163 T N 0.830 115.357 114.554 -0.045 0.000 2.794 163 T HA 0.686 5.035 4.350 -0.001 0.000 0.280 163 T C -1.338 173.251 174.700 -0.184 0.000 0.987 163 T CA 0.101 62.198 62.100 -0.005 0.000 0.993 163 T CB 0.988 69.834 68.868 -0.036 0.000 0.939 163 T HN 0.383 nan 8.240 nan 0.000 0.449 164 Y N 1.682 122.055 120.300 0.121 0.000 2.524 164 Y HA 0.687 5.237 4.550 -0.001 0.000 0.344 164 Y C -0.549 175.475 175.900 0.206 0.000 1.012 164 Y CA -1.474 56.714 58.100 0.146 0.000 1.068 164 Y CB 1.297 39.838 38.460 0.135 0.000 1.249 164 Y HN 0.315 nan 8.280 nan 0.000 0.468 165 L N 2.695 124.097 121.223 0.298 0.000 2.349 165 L HA 0.477 4.816 4.340 -0.001 0.000 0.278 165 L C -0.366 176.505 176.870 0.002 0.000 0.996 165 L CA -0.947 53.974 54.840 0.134 0.000 0.825 165 L CB 1.742 43.793 42.059 -0.013 0.000 1.243 165 L HN 0.581 nan 8.230 nan 0.000 0.412 166 R N 4.083 124.419 120.500 -0.274 0.000 2.221 166 R HA 0.544 4.883 4.340 -0.001 0.000 0.327 166 R C -1.287 174.753 176.300 -0.433 0.000 1.033 166 R CA -0.450 55.122 56.100 -0.881 0.000 0.887 166 R CB 0.649 30.296 30.300 -1.088 0.000 1.057 166 R HN 0.667 nan 8.270 nan 0.000 0.455 167 L N 6.009 127.016 121.223 -0.359 0.000 2.298 167 L HA 0.426 4.766 4.340 -0.001 0.000 0.284 167 L C -1.338 175.424 176.870 -0.181 0.000 1.013 167 L CA -0.804 53.921 54.840 -0.191 0.000 0.824 167 L CB 1.615 43.674 42.059 0.000 0.000 1.221 167 L HN 0.424 nan 8.230 nan 0.000 0.418 168 V N 5.096 124.918 119.914 -0.153 0.000 2.417 168 V HA 0.471 4.590 4.120 -0.001 0.000 0.291 168 V C -0.328 175.755 176.094 -0.018 0.000 1.024 168 V CA -0.697 61.575 62.300 -0.047 0.000 0.861 168 V CB 1.668 33.507 31.823 0.026 0.000 0.985 168 V HN 0.648 nan 8.190 nan 0.000 0.436 169 K N 5.096 125.536 120.400 0.066 0.000 2.578 169 K HA 0.625 4.944 4.320 -0.001 0.000 0.250 169 K C -1.595 175.116 176.600 0.186 0.000 0.955 169 K CA -0.550 55.796 56.287 0.098 0.000 0.825 169 K CB 1.491 34.020 32.500 0.047 0.000 1.151 169 K HN 0.656 nan 8.250 nan 0.000 0.432 170 I N 5.486 126.222 120.570 0.277 0.000 2.354 170 I HA 0.175 4.344 4.170 -0.001 0.000 0.286 170 I C 0.256 176.497 176.117 0.206 0.000 1.007 170 I CA -0.545 60.870 61.300 0.192 0.000 1.167 170 I CB 1.119 39.135 38.000 0.025 0.000 1.320 170 I HN 0.855 nan 8.210 nan 0.000 0.458 171 N N 4.396 123.210 118.700 0.190 0.000 1.758 171 N HA -0.297 4.442 4.740 -0.001 0.000 0.152 171 N C 0.397 175.994 175.510 0.146 0.000 0.558 171 N CA 2.049 55.199 53.050 0.166 0.000 1.229 171 N CB -0.578 38.012 38.487 0.172 0.000 1.337 171 N HN 0.621 nan 8.380 nan 0.000 0.432 172 D N -0.923 119.571 120.400 0.157 0.000 2.469 172 D HA 0.192 4.831 4.640 -0.001 0.000 0.215 172 D C -0.209 176.176 176.300 0.143 0.000 1.154 172 D CA -0.233 53.839 54.000 0.119 0.000 0.832 172 D CB -0.092 40.764 40.800 0.093 0.000 1.008 172 D HN 0.352 nan 8.370 nan 0.000 0.506 173 W N 1.343 122.643 121.300 -0.000 0.000 2.316 173 W HA 0.471 5.130 4.660 -0.002 0.000 0.321 173 W C -0.400 176.103 176.519 -0.027 0.000 1.203 173 W CA 0.141 57.475 57.345 -0.017 0.000 1.214 173 W CB 1.151 30.596 29.460 -0.025 0.000 1.169 173 W HN -0.370 nan 8.180 nan 0.000 0.561 174 T N 5.518 119.533 114.554 -0.898 0.000 2.971 174 T HA 0.176 4.525 4.350 -0.001 0.000 0.304 174 T C -1.660 172.406 174.700 -1.057 0.000 1.038 174 T CA -0.640 61.032 62.100 -0.712 0.000 1.007 174 T CB 1.303 69.950 68.868 -0.368 0.000 1.055 174 T HN 0.461 nan 8.240 nan 0.000 0.451 175 E N 4.333 124.056 120.200 -0.794 0.000 2.218 175 E HA 0.519 4.868 4.350 -0.001 0.000 0.263 175 E C -1.154 175.253 176.600 -0.323 0.000 0.879 175 E CA -0.545 55.505 56.400 -0.582 0.000 0.762 175 E CB 1.078 30.501 29.700 -0.461 0.000 1.166 175 E HN 0.548 nan 8.360 nan 0.000 0.415 176 I N 2.874 123.280 120.570 -0.274 0.000 2.441 176 I HA 0.347 4.516 4.170 -0.001 0.000 0.295 176 I C -0.344 175.669 176.117 -0.173 0.000 0.994 176 I CA -0.488 60.676 61.300 -0.227 0.000 1.144 176 I CB 2.251 40.102 38.000 -0.247 0.000 1.314 176 I HN 0.401 nan 8.210 nan 0.000 0.445 177 T N 4.776 119.240 114.554 -0.150 0.000 2.886 177 T HA 0.319 4.669 4.350 -0.001 0.000 0.292 177 T C -0.804 173.807 174.700 -0.147 0.000 1.012 177 T CA -0.611 61.402 62.100 -0.146 0.000 0.982 177 T CB 1.901 70.697 68.868 -0.120 0.000 1.018 177 T HN 0.518 nan 8.240 nan 0.000 0.451 178 Q N 1.884 121.547 119.800 -0.228 0.000 2.245 178 Q HA 0.662 5.001 4.340 -0.001 0.000 0.256 178 Q C -1.657 174.156 176.000 -0.312 0.000 0.942 178 Q CA -0.677 55.042 55.803 -0.140 0.000 0.896 178 Q CB 0.874 29.538 28.738 -0.123 0.000 1.272 178 Q HN 0.581 nan 8.270 nan 0.000 0.442 179 F N 3.387 123.404 119.950 0.113 0.000 2.536 179 F HA 0.459 4.986 4.527 -0.001 0.000 0.322 179 F C -0.470 175.391 175.800 0.101 0.000 1.144 179 F CA -0.607 57.477 58.000 0.140 0.000 0.924 179 F CB 1.373 40.504 39.000 0.217 0.000 1.181 179 F HN 0.397 nan 8.300 nan 0.000 0.438 180 I N 5.158 125.777 120.570 0.081 0.000 2.306 180 I HA 0.233 4.402 4.170 -0.001 0.000 0.288 180 I C -0.914 175.298 176.117 0.159 0.000 1.036 180 I CA -0.702 60.598 61.300 -0.000 0.000 1.221 180 I CB 1.212 38.940 38.000 -0.453 0.000 1.385 180 I HN 0.341 nan 8.210 nan 0.000 0.472 181 L N 8.046 129.428 121.223 0.265 0.000 2.259 181 L HA 0.384 4.723 4.340 -0.001 0.000 0.288 181 L C -0.237 176.785 176.870 0.254 0.000 1.051 181 L CA 0.205 55.197 54.840 0.254 0.000 0.824 181 L CB 0.415 42.635 42.059 0.268 0.000 1.206 181 L HN 0.479 nan 8.230 nan 0.000 0.429 182 E N 4.329 124.659 120.200 0.216 0.000 2.166 182 E HA 0.295 4.644 4.350 -0.001 0.000 0.275 182 E C -0.938 175.774 176.600 0.187 0.000 0.941 182 E CA -0.658 55.875 56.400 0.221 0.000 0.784 182 E CB 1.151 30.980 29.700 0.215 0.000 1.115 182 E HN 0.568 nan 8.360 nan 0.000 0.399 183 H N 1.463 120.624 119.070 0.151 0.000 2.604 183 H HA 0.198 4.753 4.556 -0.002 0.000 0.306 183 H C 1.024 176.470 175.328 0.197 0.000 1.075 183 H CA -0.104 56.065 56.048 0.203 0.000 1.357 183 H CB 1.130 31.087 29.762 0.324 0.000 1.426 183 H HN 0.618 nan 8.280 nan 0.000 0.470 184 R N 2.630 123.246 120.500 0.193 0.000 2.317 184 R HA 0.366 4.706 4.340 -0.001 0.000 0.208 184 R C 0.706 177.089 176.300 0.139 0.000 0.914 184 R CA 0.529 56.713 56.100 0.139 0.000 1.060 184 R CB -0.068 30.261 30.300 0.049 0.000 1.015 184 R HN 0.587 nan 8.270 nan 0.000 0.498 185 A N -0.608 122.324 122.820 0.188 0.000 2.320 185 A HA 0.606 4.925 4.320 -0.001 0.000 0.334 185 A C 1.399 179.005 177.584 0.038 0.000 1.147 185 A CA 0.030 52.135 52.037 0.114 0.000 0.820 185 A CB 1.092 20.162 19.000 0.117 0.000 1.218 185 A HN 0.525 nan 8.150 nan 0.000 0.482 186 K N 0.457 120.809 120.400 -0.081 0.000 2.504 186 K HA 0.385 4.705 4.320 -0.001 0.000 0.195 186 K C 0.896 177.141 176.600 -0.591 0.000 1.036 186 K CA 1.530 57.665 56.287 -0.254 0.000 0.984 186 K CB -0.645 31.760 32.500 -0.157 0.000 0.788 186 K HN 1.972 nan 8.250 nan 0.000 0.488 187 G N -1.514 107.007 108.800 -0.465 0.000 2.634 187 G HA2 0.450 4.409 3.960 -0.001 0.000 0.309 187 G HA3 0.450 4.409 3.960 -0.001 0.000 0.309 187 G C -1.052 173.762 174.900 -0.143 0.000 1.299 187 G CA 0.040 44.833 45.100 -0.512 0.000 0.798 187 G HN 0.230 nan 8.290 nan 0.000 0.490 188 S N -1.082 114.580 115.700 -0.063 0.000 2.601 188 S HA 0.374 4.843 4.470 -0.001 0.000 0.271 188 S C 0.610 175.219 174.600 0.015 0.000 1.305 188 S CA -0.396 57.825 58.200 0.035 0.000 1.022 188 S CB 1.348 64.553 63.200 0.009 0.000 0.940 188 S HN 0.942 nan 8.310 nan 0.000 0.525 189 c N 2.667 121.299 118.600 0.053 0.000 2.550 189 c HA 0.265 4.834 4.570 -0.001 0.000 0.406 189 c C 2.163 176.229 174.090 -0.041 0.000 1.366 189 c CA 0.850 57.203 56.329 0.039 0.000 1.712 189 c CB -0.948 41.617 42.510 0.093 0.000 2.613 189 c HN 1.079 nan 8.230 nan 0.000 0.608 190 K N 3.399 123.723 120.400 -0.127 0.000 2.089 190 K HA -0.204 4.115 4.320 -0.001 0.000 0.210 190 K C 1.380 177.835 176.600 -0.241 0.000 1.048 190 K CA 2.608 58.735 56.287 -0.266 0.000 0.926 190 K CB -1.129 31.083 32.500 -0.479 0.000 0.714 190 K HN 0.961 nan 8.250 nan 0.000 0.448 191 Y N 0.114 120.421 120.300 0.011 0.000 2.490 191 Y HA 0.430 4.979 4.550 -0.002 0.000 0.281 191 Y C 1.462 177.290 175.900 -0.121 0.000 1.174 191 Y CA -0.529 57.553 58.100 -0.030 0.000 1.295 191 Y CB 0.102 38.578 38.460 0.027 0.000 1.062 191 Y HN 0.373 nan 8.280 nan 0.000 0.522 192 A N 0.964 123.778 122.820 -0.011 0.000 2.407 192 A HA 0.322 4.641 4.320 -0.001 0.000 0.248 192 A C -0.100 177.395 177.584 -0.149 0.000 1.082 192 A CA -0.415 51.544 52.037 -0.130 0.000 0.785 192 A CB 0.272 19.190 19.000 -0.137 0.000 1.020 192 A HN 0.149 nan 8.150 nan 0.000 0.489 193 L N 2.451 123.526 121.223 -0.247 0.000 2.418 193 L HA 0.334 4.673 4.340 -0.001 0.000 0.265 193 L C -1.649 175.113 176.870 -0.179 0.000 1.143 193 L CA -1.148 53.594 54.840 -0.164 0.000 0.809 193 L CB 0.153 42.172 42.059 -0.065 0.000 1.124 193 L HN 0.544 nan 8.230 nan 0.000 0.456 194 P HA 0.141 nan 4.420 nan 0.000 0.269 194 P C -0.831 176.460 177.300 -0.014 0.000 1.215 194 P CA -0.314 62.765 63.100 -0.035 0.000 0.780 194 P CB 1.098 32.806 31.700 0.013 0.000 0.898 195 L N 2.907 124.117 121.223 -0.022 0.000 2.471 195 L HA 0.347 4.686 4.340 -0.001 0.000 0.263 195 L C -0.093 176.780 176.870 0.005 0.000 0.985 195 L CA -0.451 54.389 54.840 -0.001 0.000 0.868 195 L CB 1.158 43.172 42.059 -0.076 0.000 1.203 195 L HN 0.383 nan 8.230 nan 0.000 0.429 196 R N 5.146 125.675 120.500 0.048 0.000 2.868 196 R HA 0.480 4.819 4.340 -0.001 0.000 0.289 196 R C -0.676 175.598 176.300 -0.043 0.000 1.443 196 R CA -0.238 55.879 56.100 0.028 0.000 1.651 196 R CB 0.719 31.066 30.300 0.077 0.000 1.242 196 R HN 0.467 nan 8.270 nan 0.000 0.621 197 I N 3.147 123.598 120.570 -0.199 0.000 2.325 197 I HA 0.311 4.480 4.170 -0.001 0.000 0.291 197 I C -1.523 174.448 176.117 -0.244 0.000 1.019 197 I CA -1.956 59.045 61.300 -0.500 0.000 1.302 197 I CB 0.847 38.520 38.000 -0.545 0.000 1.401 197 I HN 0.160 nan 8.210 nan 0.000 0.485 198 P HA 0.373 nan 4.420 nan 0.000 0.278 198 P C -2.345 174.926 177.300 -0.049 0.000 1.266 198 P CA -1.517 61.548 63.100 -0.059 0.000 0.807 198 P CB 0.445 32.151 31.700 0.010 0.000 1.094 199 P HA -0.064 nan 4.420 nan 0.000 0.226 199 P C 1.368 178.676 177.300 0.012 0.000 1.161 199 P CA 0.857 63.954 63.100 -0.005 0.000 0.804 199 P CB -0.210 31.490 31.700 -0.001 0.000 0.829 200 S N 0.281 115.994 115.700 0.021 0.000 2.465 200 S HA -0.073 4.396 4.470 -0.001 0.000 0.241 200 S C 2.048 176.679 174.600 0.052 0.000 1.000 200 S CA 1.043 59.262 58.200 0.032 0.000 0.964 200 S CB -1.222 62.000 63.200 0.037 0.000 0.763 200 S HN 0.160 nan 8.310 nan 0.000 0.512 201 A N -0.128 122.731 122.820 0.065 0.000 2.119 201 A HA 0.197 4.516 4.320 -0.001 0.000 0.216 201 A C 1.256 178.909 177.584 0.115 0.000 1.152 201 A CA 0.365 52.474 52.037 0.119 0.000 0.708 201 A CB -0.864 18.206 19.000 0.117 0.000 0.805 201 A HN 0.619 nan 8.150 nan 0.000 0.460 202 c N 2.039 120.684 118.600 0.076 0.000 2.322 202 c HA 0.557 5.126 4.570 -0.001 0.000 0.343 202 c C 0.173 174.322 174.090 0.097 0.000 1.190 202 c CA -0.853 55.537 56.329 0.101 0.000 1.704 202 c CB -2.154 40.398 42.510 0.070 0.000 2.293 202 c HN 0.440 nan 8.230 nan 0.000 0.523 203 L N 6.027 127.332 121.223 0.137 0.000 2.325 203 L HA 0.474 4.813 4.340 -0.001 0.000 0.279 203 L C 0.790 177.751 176.870 0.152 0.000 1.054 203 L CA -0.037 54.826 54.840 0.038 0.000 0.804 203 L CB 1.452 43.391 42.059 -0.200 0.000 1.200 203 L HN 0.707 nan 8.230 nan 0.000 0.436 204 S N 1.499 117.212 115.700 0.021 0.000 2.652 204 S HA 0.402 4.871 4.470 -0.001 0.000 0.270 204 S C -2.005 172.559 174.600 -0.059 0.000 1.243 204 S CA -1.236 56.942 58.200 -0.038 0.000 0.999 204 S CB 1.521 64.668 63.200 -0.088 0.000 0.973 204 S HN 0.375 nan 8.310 nan 0.000 0.544 205 P HA -0.121 nan 4.420 nan 0.000 0.216 205 P C 1.229 178.487 177.300 -0.070 0.000 1.153 205 P CA 1.357 64.215 63.100 -0.404 0.000 0.858 205 P CB -0.033 31.243 31.700 -0.706 0.000 0.789 206 Q N -0.698 119.041 119.800 -0.101 0.000 2.124 206 Q HA -0.072 4.267 4.340 -0.001 0.000 0.202 206 Q C 2.237 178.220 176.000 -0.028 0.000 0.977 206 Q CA 1.853 57.624 55.803 -0.053 0.000 0.850 206 Q CB -1.374 27.326 28.738 -0.065 0.000 0.901 206 Q HN 0.196 nan 8.270 nan 0.000 0.429 207 A N -0.569 122.216 122.820 -0.058 0.000 1.898 207 A HA -0.163 4.156 4.320 -0.001 0.000 0.216 207 A C 1.705 179.233 177.584 -0.093 0.000 1.181 207 A CA 1.124 53.096 52.037 -0.109 0.000 0.620 207 A CB -0.783 18.099 19.000 -0.198 0.000 0.819 207 A HN 0.438 nan 8.150 nan 0.000 0.442 208 Y N -0.027 120.300 120.300 0.046 0.000 2.200 208 Y HA -0.217 4.332 4.550 -0.002 0.000 0.290 208 Y C 2.802 178.728 175.900 0.044 0.000 1.137 208 Y CA 1.710 59.853 58.100 0.072 0.000 1.163 208 Y CB -0.290 38.246 38.460 0.126 0.000 0.988 208 Y HN 0.380 nan 8.280 nan 0.000 0.518 209 Q N -0.355 119.543 119.800 0.164 0.000 2.084 209 Q HA -0.258 4.081 4.340 -0.001 0.000 0.202 209 Q C 2.054 178.090 176.000 0.060 0.000 0.978 209 Q CA 1.571 57.427 55.803 0.088 0.000 0.844 209 Q CB -0.174 28.589 28.738 0.042 0.000 0.898 209 Q HN 0.344 nan 8.270 nan 0.000 0.426 210 Q N -0.706 119.119 119.800 0.040 0.000 2.369 210 Q HA 0.112 4.451 4.340 -0.001 0.000 0.206 210 Q C -0.106 175.911 176.000 0.027 0.000 0.963 210 Q CA 0.872 56.688 55.803 0.021 0.000 0.894 210 Q CB 0.589 29.327 28.738 -0.000 0.000 0.965 210 Q HN 0.413 nan 8.270 nan 0.000 0.475 211 G N -0.897 107.932 108.800 0.049 0.000 3.434 211 G HA2 -0.067 3.892 3.960 -0.001 0.000 0.686 211 G HA3 -0.067 3.892 3.960 -0.001 0.000 0.686 211 G C -1.119 173.801 174.900 0.033 0.000 1.099 211 G CA -0.462 44.672 45.100 0.057 0.000 0.931 211 G HN 0.043 nan 8.290 nan 0.000 0.520 212 V N 3.100 123.048 119.914 0.056 0.000 2.495 212 V HA 0.854 4.973 4.120 -0.001 0.000 0.298 212 V C 0.835 176.969 176.094 0.067 0.000 1.031 212 V CA 0.052 62.362 62.300 0.018 0.000 0.871 212 V CB 2.035 33.817 31.823 -0.068 0.000 0.988 212 V HN 1.425 nan 8.190 nan 0.000 0.432 213 T N 0.894 115.479 114.554 0.051 0.000 2.902 213 T HA 0.414 4.764 4.350 -0.001 0.000 0.283 213 T C 1.255 176.002 174.700 0.079 0.000 1.009 213 T CA -0.057 62.089 62.100 0.077 0.000 1.051 213 T CB 1.642 70.545 68.868 0.058 0.000 0.999 213 T HN 0.657 nan 8.240 nan 0.000 0.474 214 V N -0.397 119.576 119.914 0.098 0.000 2.469 214 V HA -0.141 3.979 4.120 -0.001 0.000 0.251 214 V C 1.784 177.910 176.094 0.054 0.000 1.064 214 V CA 1.749 64.085 62.300 0.060 0.000 1.066 214 V CB -0.953 30.881 31.823 0.018 0.000 0.667 214 V HN 0.796 nan 8.190 nan 0.000 0.461 215 D N 1.751 122.206 120.400 0.092 0.000 2.084 215 D HA -0.126 4.513 4.640 -0.001 0.000 0.196 215 D C 2.591 178.907 176.300 0.028 0.000 0.985 215 D CA 2.257 56.291 54.000 0.056 0.000 0.826 215 D CB -0.505 40.337 40.800 0.071 0.000 0.978 215 D HN 0.728 nan 8.370 nan 0.000 0.456 216 S N 0.841 116.558 115.700 0.028 0.000 2.419 216 S HA -0.139 4.330 4.470 -0.001 0.000 0.233 216 S C 2.048 176.660 174.600 0.021 0.000 1.016 216 S CA 0.824 59.033 58.200 0.016 0.000 0.974 216 S CB -0.749 62.456 63.200 0.008 0.000 0.786 216 S HN 0.537 nan 8.310 nan 0.000 0.492 217 I N -2.842 117.746 120.570 0.029 0.000 3.956 217 I HA 0.571 4.740 4.170 -0.001 0.000 0.333 217 I C 1.226 177.367 176.117 0.040 0.000 1.302 217 I CA 0.071 61.399 61.300 0.046 0.000 1.122 217 I CB -0.372 37.666 38.000 0.062 0.000 1.013 217 I HN 0.325 nan 8.210 nan 0.000 0.405 218 G N 2.104 110.915 108.800 0.017 0.000 2.171 218 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.238 218 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.238 218 G C -0.024 174.855 174.900 -0.034 0.000 1.039 218 G CA -0.027 45.071 45.100 -0.005 0.000 0.759 218 G HN 0.410 nan 8.290 nan 0.000 0.501 219 M N 0.038 119.625 119.600 -0.022 0.000 2.211 219 M HA 0.518 4.997 4.480 -0.001 0.000 0.356 219 M C 0.652 176.945 176.300 -0.013 0.000 1.216 219 M CA 0.143 55.426 55.300 -0.027 0.000 1.134 219 M CB 0.981 33.568 32.600 -0.022 0.000 1.564 219 M HN 0.094 nan 8.290 nan 0.000 0.463 220 L N 5.126 126.355 121.223 0.011 0.000 2.317 220 L HA 0.526 4.865 4.340 -0.001 0.000 0.281 220 L C -2.076 174.818 176.870 0.041 0.000 1.024 220 L CA -2.092 52.757 54.840 0.014 0.000 0.810 220 L CB 1.819 43.883 42.059 0.008 0.000 1.240 220 L HN 0.375 nan 8.230 nan 0.000 0.427 221 P HA 0.201 nan 4.420 nan 0.000 0.276 221 P C -0.785 176.474 177.300 -0.068 0.000 1.253 221 P CA -0.290 62.820 63.100 0.018 0.000 0.766 221 P CB 1.305 33.055 31.700 0.082 0.000 0.845 222 R N 2.524 122.992 120.500 -0.054 0.000 2.647 222 R HA 0.558 4.897 4.340 -0.001 0.000 0.124 222 R C 0.521 176.572 176.300 -0.415 0.000 1.294 222 R CA -0.475 55.459 56.100 -0.277 0.000 1.060 222 R CB -0.453 29.825 30.300 -0.036 0.000 1.282 222 R HN 0.314 nan 8.270 nan 0.000 0.430 223 F N 0.851 120.821 119.950 0.034 0.000 2.457 223 F HA 0.466 4.992 4.527 -0.002 0.000 0.330 223 F C 1.144 176.960 175.800 0.026 0.000 1.069 223 F CA -1.271 56.731 58.000 0.004 0.000 1.009 223 F CB 0.299 39.304 39.000 0.008 0.000 1.276 223 F HN 0.271 nan 8.300 nan 0.000 0.492 224 I N -0.388 120.287 120.570 0.174 0.000 2.938 224 I HA 0.233 4.403 4.170 -0.001 0.000 0.285 224 I C -2.015 174.184 176.117 0.136 0.000 1.182 224 I CA -1.590 59.773 61.300 0.107 0.000 1.388 224 I CB 0.132 38.158 38.000 0.044 0.000 1.390 224 I HN 0.315 nan 8.210 nan 0.000 0.600 225 P HA -0.079 nan 4.420 nan 0.000 0.215 225 P C 0.291 177.644 177.300 0.088 0.000 1.163 225 P CA 2.485 65.660 63.100 0.126 0.000 0.894 225 P CB -0.084 31.689 31.700 0.122 0.000 0.791 226 E N -3.394 116.847 120.200 0.068 0.000 0.000 226 E HA 0.497 4.846 4.350 -0.001 0.000 0.000 226 E C -0.313 nan 176.600 nan 0.000 0.000 226 E CA -0.279 56.152 56.400 0.052 0.000 0.000 226 E CB -0.424 29.300 29.700 0.041 0.000 0.000 226 E HN -0.049 nan 8.360 nan 0.000 0.000 227 N N -1.985 116.753 118.700 0.063 0.000 0.000 227 N HA -0.085 4.654 4.740 -0.001 0.000 0.000 227 N C 1.342 176.898 175.510 0.077 0.000 0.000 227 N CA 0.738 53.844 53.050 0.093 0.000 0.000 227 N CB 0.011 38.462 38.487 -0.060 0.000 0.000 227 N HN 0.430 nan 8.380 nan 0.000 0.000 228 Q N 2.016 121.857 119.800 0.069 0.000 2.079 228 Q HA 0.168 4.507 4.340 -0.001 0.000 0.200 228 Q C 1.626 177.577 176.000 -0.081 0.000 0.974 228 Q CA 1.645 57.438 55.803 -0.017 0.000 0.840 228 Q CB 0.020 28.783 28.738 0.041 0.000 0.898 228 Q HN 0.267 nan 8.270 nan 0.000 0.430 229 R N -0.896 119.591 120.500 -0.022 0.000 2.193 229 R HA -0.069 4.270 4.340 -0.001 0.000 0.229 229 R C 1.860 178.172 176.300 0.020 0.000 1.110 229 R CA 1.482 57.577 56.100 -0.010 0.000 0.988 229 R CB -0.124 30.188 30.300 0.021 0.000 0.871 229 R HN 0.267 nan 8.270 nan 0.000 0.458 230 T N 0.043 114.601 114.554 0.006 0.000 2.937 230 T HA -0.048 4.301 4.350 -0.001 0.000 0.260 230 T C 1.875 176.501 174.700 -0.122 0.000 1.051 230 T CA 1.140 63.227 62.100 -0.023 0.000 1.141 230 T CB 0.144 69.026 68.868 0.023 0.000 0.879 230 T HN 0.230 nan 8.240 nan 0.000 0.459 231 V N 0.949 120.733 119.914 -0.216 0.000 2.719 231 V HA 0.190 4.309 4.120 -0.001 0.000 0.252 231 V C 2.505 178.533 176.094 -0.111 0.000 1.065 231 V CA 1.365 63.508 62.300 -0.261 0.000 1.086 231 V CB -1.166 30.401 31.823 -0.427 0.000 0.700 231 V HN 0.377 nan 8.190 nan 0.000 0.467 232 A N 1.269 124.022 122.820 -0.111 0.000 1.917 232 A HA -0.143 4.176 4.320 -0.001 0.000 0.219 232 A C 2.458 180.117 177.584 0.126 0.000 1.182 232 A CA 3.022 55.019 52.037 -0.068 0.000 0.633 232 A CB -1.025 17.877 19.000 -0.163 0.000 0.819 232 A HN 1.300 nan 8.150 nan 0.000 0.448 233 V N -4.004 116.013 119.914 0.172 0.000 2.649 233 V HA -0.112 4.007 4.120 -0.001 0.000 0.248 233 V C 2.236 178.367 176.094 0.062 0.000 1.054 233 V CA 1.655 64.032 62.300 0.128 0.000 1.073 233 V CB -1.303 30.619 31.823 0.165 0.000 0.699 233 V HN 0.486 nan 8.190 nan 0.000 0.463 234 Y N 2.430 122.674 120.300 -0.092 0.000 2.081 234 Y HA -0.248 4.301 4.550 -0.002 0.000 0.280 234 Y C 2.834 178.658 175.900 -0.126 0.000 1.163 234 Y CA 2.376 60.389 58.100 -0.144 0.000 1.135 234 Y CB -0.586 37.715 38.460 -0.265 0.000 0.970 234 Y HN 0.290 nan 8.280 nan 0.000 0.498 235 S N 0.252 115.908 115.700 -0.073 0.000 2.399 235 S HA -0.175 4.294 4.470 -0.001 0.000 0.231 235 S C 1.975 176.456 174.600 -0.199 0.000 1.022 235 S CA 1.448 59.559 58.200 -0.149 0.000 0.983 235 S CB -0.470 62.708 63.200 -0.036 0.000 0.803 235 S HN 0.410 nan 8.310 nan 0.000 0.480 236 L N 1.123 122.228 121.223 -0.197 0.000 1.993 236 L HA -0.060 4.279 4.340 -0.001 0.000 0.206 236 L C 2.449 179.255 176.870 -0.108 0.000 1.074 236 L CA 1.201 55.899 54.840 -0.236 0.000 0.746 236 L CB -0.485 41.215 42.059 -0.598 0.000 0.896 236 L HN 0.144 nan 8.230 nan 0.000 0.435 237 K N -0.218 120.192 120.400 0.016 0.000 2.189 237 K HA -0.251 4.068 4.320 -0.001 0.000 0.207 237 K C 1.959 178.432 176.600 -0.212 0.000 1.046 237 K CA 1.465 57.727 56.287 -0.042 0.000 0.928 237 K CB -0.277 32.189 32.500 -0.057 0.000 0.720 237 K HN 0.149 nan 8.250 nan 0.000 0.458 238 I N 0.296 120.669 120.570 -0.328 0.000 2.500 238 I HA -0.115 4.054 4.170 -0.001 0.000 0.252 238 I C 1.913 177.892 176.117 -0.230 0.000 1.142 238 I CA 0.803 61.894 61.300 -0.348 0.000 1.451 238 I CB -0.395 37.294 38.000 -0.518 0.000 1.093 238 I HN 0.025 nan 8.210 nan 0.000 0.430 239 A N -0.402 122.288 122.820 -0.217 0.000 2.251 239 A HA 0.509 4.828 4.320 -0.001 0.000 0.209 239 A C 1.474 178.891 177.584 -0.279 0.000 1.187 239 A CA 0.555 52.495 52.037 -0.161 0.000 0.823 239 A CB -0.784 18.174 19.000 -0.070 0.000 0.846 239 A HN 0.563 nan 8.150 nan 0.000 0.486 240 G N -1.633 106.955 108.800 -0.355 0.000 2.392 240 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.215 240 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.215 240 G C -0.364 174.175 174.900 -0.601 0.000 1.097 240 G CA -0.167 44.715 45.100 -0.364 0.000 0.840 240 G HN 0.794 nan 8.290 nan 0.000 0.492 241 W N 1.449 122.335 121.300 -0.690 0.000 2.272 241 W HA 0.652 5.311 4.660 -0.001 0.000 0.318 241 W C 0.318 176.748 176.519 -0.150 0.000 1.255 241 W CA -1.250 55.780 57.345 -0.525 0.000 1.200 241 W CB 0.691 29.949 29.460 -0.336 0.000 1.170 241 W HN 0.298 nan 8.180 nan 0.000 0.549 242 H N 4.233 123.000 119.070 -0.505 0.000 2.799 242 H HA 0.446 5.001 4.556 -0.001 0.000 0.225 242 H C 0.025 174.710 175.328 -1.070 0.000 1.904 242 H CA 0.140 55.866 56.048 -0.536 0.000 1.344 242 H CB -0.639 28.980 29.762 -0.239 0.000 1.744 242 H HN 0.477 nan 8.280 nan 0.000 0.542 243 G N 1.872 109.862 108.800 -1.350 0.000 2.660 243 G HA2 0.385 4.344 3.960 -0.001 0.000 0.290 243 G HA3 0.385 4.344 3.960 -0.001 0.000 0.290 243 G C -3.296 171.035 174.900 -0.949 0.000 1.432 243 G CA -1.437 42.529 45.100 -1.891 0.000 0.807 243 G HN 0.158 nan 8.290 nan 0.000 0.485 244 P HA 0.620 nan 4.420 nan 0.000 0.301 244 P C -0.321 176.734 177.300 -0.407 0.000 1.337 244 P CA -0.340 62.400 63.100 -0.600 0.000 0.889 244 P CB 1.769 33.341 31.700 -0.214 0.000 1.050 245 K N 1.409 121.581 120.400 -0.380 0.000 2.288 245 K HA 0.818 5.137 4.320 -0.001 0.000 0.234 245 K C 0.293 176.793 176.600 -0.165 0.000 1.037 245 K CA -0.437 55.687 56.287 -0.271 0.000 0.914 245 K CB 0.194 32.503 32.500 -0.319 0.000 1.197 245 K HN 0.652 nan 8.250 nan 0.000 0.471 246 A N 1.829 124.564 122.820 -0.142 0.000 2.483 246 A HA 0.512 4.831 4.320 -0.001 0.000 0.238 246 A C -1.917 175.589 177.584 -0.130 0.000 1.070 246 A CA -0.705 51.274 52.037 -0.096 0.000 0.770 246 A CB -0.491 18.465 19.000 -0.074 0.000 1.008 246 A HN 0.637 nan 8.150 nan 0.000 0.497 247 P HA 0.280 nan 4.420 nan 0.000 0.288 247 P C -1.024 176.247 177.300 -0.048 0.000 1.267 247 P CA -0.234 62.830 63.100 -0.060 0.000 0.815 247 P CB 0.381 32.105 31.700 0.040 0.000 0.989 248 Y N 0.731 121.072 120.300 0.068 0.000 2.712 248 Y HA 0.118 4.667 4.550 -0.001 0.000 0.333 248 Y C 1.892 177.836 175.900 0.074 0.000 1.225 248 Y CA 0.187 58.328 58.100 0.068 0.000 1.499 248 Y CB 0.247 38.747 38.460 0.067 0.000 1.288 248 Y HN 0.399 nan 8.280 nan 0.000 0.575 249 T N -1.260 113.450 114.554 0.259 0.000 2.927 249 T HA 0.570 4.919 4.350 -0.001 0.000 0.286 249 T C -0.320 174.512 174.700 0.220 0.000 1.040 249 T CA -1.196 61.021 62.100 0.195 0.000 1.010 249 T CB 1.533 70.495 68.868 0.156 0.000 1.177 249 T HN 0.436 nan 8.240 nan 0.000 0.546 250 S N 1.087 116.931 115.700 0.240 0.000 2.541 250 S HA 0.740 5.210 4.470 -0.001 0.000 0.283 250 S C 0.081 174.904 174.600 0.370 0.000 1.196 250 S CA -0.732 57.669 58.200 0.336 0.000 1.062 250 S CB 1.038 64.504 63.200 0.442 0.000 1.009 250 S HN 1.101 nan 8.310 nan 0.000 0.502 251 T N -0.320 114.475 114.554 0.401 0.000 2.896 251 T HA 0.503 4.853 4.350 -0.001 0.000 0.297 251 T C 0.875 175.731 174.700 0.261 0.000 1.108 251 T CA -0.929 61.371 62.100 0.333 0.000 1.004 251 T CB 0.517 69.499 68.868 0.190 0.000 1.159 251 T HN 0.248 nan 8.240 nan 0.000 0.499 252 L N -0.106 121.129 121.223 0.020 0.000 2.127 252 L HA 0.184 4.523 4.340 -0.001 0.000 0.211 252 L C 0.229 177.125 176.870 0.042 0.000 1.089 252 L CA 1.062 55.785 54.840 -0.194 0.000 0.757 252 L CB -0.293 41.615 42.059 -0.253 0.000 0.899 252 L HN 0.414 nan 8.230 nan 0.000 0.434 253 L N -0.490 120.760 121.223 0.046 0.000 2.562 253 L HA 0.460 4.800 4.340 -0.001 0.000 0.266 253 L C -2.477 174.363 176.870 -0.050 0.000 0.949 253 L CA -1.525 53.289 54.840 -0.042 0.000 0.879 253 L CB 1.708 43.727 42.059 -0.067 0.000 1.278 253 L HN -0.272 nan 8.230 nan 0.000 0.404 254 P HA 0.500 nan 4.420 nan 0.000 0.276 254 P C -2.436 174.821 177.300 -0.071 0.000 1.244 254 P CA -0.938 62.123 63.100 -0.064 0.000 0.801 254 P CB -0.364 31.284 31.700 -0.087 0.000 1.006 287 A N 5.511 128.334 122.820 0.004 0.000 2.351 287 A HA 0.919 5.238 4.320 -0.001 0.000 0.257 287 A C -1.968 175.623 177.584 0.011 0.000 1.087 287 A CA -1.088 50.955 52.037 0.012 0.000 0.798 287 A CB 0.340 19.349 19.000 0.015 0.000 1.033 287 A HN 0.527 nan 8.150 nan 0.000 0.488 288 P HA 0.422 nan 4.420 nan 0.000 0.281 288 P C -1.049 176.277 177.300 0.043 0.000 1.249 288 P CA -0.192 62.929 63.100 0.035 0.000 0.810 288 P CB 1.090 32.820 31.700 0.049 0.000 1.008 289 Q N 0.520 120.356 119.800 0.059 0.000 2.545 289 Q HA 0.443 4.782 4.340 -0.001 0.000 0.273 289 Q C -0.903 175.162 176.000 0.108 0.000 0.975 289 Q CA -0.681 55.174 55.803 0.087 0.000 0.876 289 Q CB 2.322 31.115 28.738 0.092 0.000 1.472 289 Q HN 0.519 nan 8.270 nan 0.000 0.389 290 I N -1.772 118.801 120.570 0.006 0.000 2.693 290 I HA 0.697 4.866 4.170 -0.001 0.000 0.303 290 I C -2.426 173.405 176.117 -0.477 0.000 1.025 290 I CA -2.712 58.426 61.300 -0.269 0.000 1.086 290 I CB 1.286 39.227 38.000 -0.099 0.000 1.268 290 I HN 0.317 nan 8.210 nan 0.000 0.440 291 P HA 0.004 nan 4.420 nan 0.000 0.267 291 P C -2.134 174.897 177.300 -0.447 0.000 1.175 291 P CA -0.398 62.031 63.100 -1.119 0.000 0.763 291 P CB -0.203 30.313 31.700 -1.973 0.000 0.795 292 P HA -0.100 nan 4.420 nan 0.000 0.223 292 P C 0.495 177.767 177.300 -0.047 0.000 1.151 292 P CA 1.358 64.413 63.100 -0.074 0.000 0.787 292 P CB -0.147 31.539 31.700 -0.024 0.000 0.788 293 N N -2.170 116.520 118.700 -0.016 0.000 2.401 293 N HA 0.022 4.761 4.740 -0.001 0.000 0.264 293 N C -1.022 174.494 175.510 0.011 0.000 1.238 293 N CA -0.344 52.711 53.050 0.010 0.000 0.889 293 N CB -0.265 38.271 38.487 0.082 0.000 1.196 293 N HN 0.010 nan 8.380 nan 0.000 0.511 294 W N 1.200 122.241 121.300 -0.432 0.000 2.469 294 W HA 0.500 5.159 4.660 -0.002 0.000 0.320 294 W C 0.161 176.385 176.519 -0.491 0.000 1.086 294 W CA -0.182 56.959 57.345 -0.340 0.000 1.211 294 W CB 0.639 29.970 29.460 -0.215 0.000 1.298 294 W HN 0.042 nan 8.180 nan 0.000 0.525 295 H N 3.735 122.951 119.070 0.243 0.000 2.851 295 H HA 0.320 4.875 4.556 -0.002 0.000 0.372 295 H C 0.022 175.397 175.328 0.078 0.000 1.158 295 H CA -1.100 55.035 56.048 0.146 0.000 1.159 295 H CB 2.298 32.097 29.762 0.063 0.000 1.757 295 H HN 0.465 nan 8.280 nan 0.000 0.546 296 I N 2.240 122.852 120.570 0.070 0.000 2.648 296 I HA 0.194 4.363 4.170 -0.001 0.000 0.284 296 I C -2.212 173.870 176.117 -0.059 0.000 1.153 296 I CA -1.028 60.175 61.300 -0.162 0.000 1.426 296 I CB 0.520 38.338 38.000 -0.304 0.000 1.381 296 I HN 0.245 nan 8.210 nan 0.000 0.571 297 P HA 0.067 nan 4.420 nan 0.000 0.282 297 P C -0.659 176.593 177.300 -0.081 0.000 1.286 297 P CA -0.451 62.607 63.100 -0.070 0.000 0.777 297 P CB 0.308 31.953 31.700 -0.091 0.000 1.184 298 S N -0.274 115.381 115.700 -0.074 0.000 2.481 298 S HA 0.341 4.810 4.470 -0.001 0.000 0.276 298 S C -0.265 174.247 174.600 -0.147 0.000 1.247 298 S CA -0.469 57.684 58.200 -0.080 0.000 1.053 298 S CB -1.158 62.012 63.200 -0.049 0.000 0.925 298 S HN 0.203 nan 8.310 nan 0.000 0.491 299 I N 4.110 124.538 120.570 -0.236 0.000 2.441 299 I HA 0.368 4.537 4.170 -0.001 0.000 0.295 299 I C 0.397 176.266 176.117 -0.412 0.000 0.994 299 I CA -0.721 60.311 61.300 -0.446 0.000 1.144 299 I CB 1.841 39.320 38.000 -0.868 0.000 1.314 299 I HN 0.571 nan 8.210 nan 0.000 0.445 300 Q N 3.347 122.954 119.800 -0.323 0.000 2.221 300 Q HA 0.207 4.546 4.340 -0.001 0.000 0.242 300 Q C -0.888 175.051 176.000 -0.102 0.000 0.940 300 Q CA -0.660 55.044 55.803 -0.164 0.000 0.896 300 Q CB 1.775 30.437 28.738 -0.126 0.000 1.226 300 Q HN 0.453 nan 8.270 nan 0.000 0.463 301 D N 0.714 121.123 120.400 0.015 0.000 2.339 301 D HA 0.043 4.682 4.640 -0.001 0.000 0.241 301 D C 0.244 176.554 176.300 0.017 0.000 1.183 301 D CA -0.124 53.920 54.000 0.073 0.000 0.859 301 D CB 0.822 41.675 40.800 0.088 0.000 1.067 301 D HN 0.486 nan 8.370 nan 0.000 0.484 302 c N 3.331 121.938 118.600 0.012 0.000 2.456 302 c HA 0.098 4.667 4.570 -0.001 0.000 0.279 302 c C 2.196 176.283 174.090 -0.005 0.000 1.427 302 c CA 0.784 57.097 56.329 -0.027 0.000 1.778 302 c CB -1.073 41.420 42.510 -0.028 0.000 1.842 302 c HN 0.755 nan 8.230 nan 0.000 0.531 303 A N -0.159 122.671 122.820 0.018 0.000 2.238 303 A HA 0.133 4.452 4.320 -0.001 0.000 0.208 303 A C 1.118 178.713 177.584 0.018 0.000 1.177 303 A CA 1.059 53.106 52.037 0.016 0.000 0.804 303 A CB -0.419 18.591 19.000 0.016 0.000 0.823 303 A HN 0.617 nan 8.150 nan 0.000 0.482 304 T N -0.626 113.941 114.554 0.021 0.000 2.859 304 T HA 0.565 4.915 4.350 -0.001 0.000 0.281 304 T C -2.801 171.924 174.700 0.041 0.000 1.005 304 T CA -2.183 59.935 62.100 0.030 0.000 1.025 304 T CB 1.514 70.403 68.868 0.034 0.000 0.977 304 T HN 0.079 nan 8.240 nan 0.000 0.458 305 P HA 0.057 nan 4.420 nan 0.000 0.266 305 P C -0.350 177.034 177.300 0.140 0.000 1.195 305 P CA -0.373 62.774 63.100 0.079 0.000 0.768 305 P CB 0.480 32.215 31.700 0.059 0.000 0.838 306 Y N 0.000 120.298 120.300 -0.004 0.000 2.660 306 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 306 Y CA 0.000 58.095 58.100 -0.008 0.000 1.940 306 Y CB 0.000 38.454 38.460 -0.010 0.000 1.050 306 Y HN 0.000 nan 8.280 nan 0.000 0.758