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 1l2g_1_C DATA FIRST_RESID 14 DATA SEQUENCE PNRFRGKDLP VLDQLTDPPG VRRVYHIQAG LPDPFQPPSL PITVYYAVLE DATA SEQUENCE RAcRSVLLNA PSEAPQIVRG ASEDVRKQPY NLTIAWFRMG GNcAIPITVM DATA SEQUENCE EYTEcSYNKS LGAcPIRTQP RWNYYDSFSA VSEDNLGFLM HAPAFETAGT DATA SEQUENCE YLRLVKINDW TEITQFILEH RAKGScKYAL PLRIPPSAcL SPQAYQQGVT DATA SEQUENCE VDSIGMLPRF IPENQRTVAV YSLKIAGWHG PKAPYTSTLL PP 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 14 P HA 0.000 nan 4.420 nan 0.000 0.216 14 P C 0.000 177.315 177.300 0.026 0.000 1.155 14 P CA 0.000 63.106 63.100 0.011 0.000 0.800 14 P CB 0.000 31.706 31.700 0.010 0.000 0.726 15 N N 0.931 119.650 118.700 0.031 0.000 2.651 15 N HA -0.110 4.630 4.740 0.000 0.000 0.193 15 N C 0.620 176.171 175.510 0.070 0.000 1.149 15 N CA 0.394 53.472 53.050 0.048 0.000 0.933 15 N CB -0.080 38.428 38.487 0.036 0.000 0.974 15 N HN 0.188 nan 8.380 nan 0.000 0.448 16 R N 0.697 121.230 120.500 0.055 0.000 2.296 16 R HA -0.008 4.332 4.340 0.000 0.000 0.323 16 R C -0.766 175.590 176.300 0.094 0.000 1.067 16 R CA -0.497 55.642 56.100 0.066 0.000 0.946 16 R CB -0.280 30.036 30.300 0.025 0.000 0.991 16 R HN 0.100 nan 8.270 nan 0.000 0.448 17 F N 5.368 125.315 119.950 -0.004 0.000 2.557 17 F HA 0.091 4.618 4.527 0.000 0.000 0.384 17 F C -0.277 175.519 175.800 -0.006 0.000 1.057 17 F CA -0.045 57.953 58.000 -0.004 0.000 1.169 17 F CB 0.408 39.406 39.000 -0.004 0.000 1.070 17 F HN 0.437 nan 8.300 nan 0.000 0.554 18 R N 4.337 124.441 120.500 -0.659 0.000 2.312 18 R HA 0.389 4.729 4.340 0.000 0.000 0.311 18 R C 1.338 177.040 176.300 -0.997 0.000 1.004 18 R CA 0.024 55.771 56.100 -0.588 0.000 0.902 18 R CB 0.887 31.004 30.300 -0.305 0.000 1.073 18 R HN 0.835 nan 8.270 nan 0.000 0.457 19 G N 2.857 111.267 108.800 -0.650 0.000 2.422 19 G HA2 -0.347 3.613 3.960 0.000 0.000 0.218 19 G HA3 -0.347 3.613 3.960 0.000 0.000 0.218 19 G C 1.177 175.915 174.900 -0.270 0.000 1.146 19 G CA 0.867 45.690 45.100 -0.462 0.000 0.769 19 G HN 0.764 nan 8.290 nan 0.000 0.547 20 K N 0.244 120.516 120.400 -0.213 0.000 2.242 20 K HA -0.213 4.107 4.320 0.000 0.000 0.206 20 K C 1.566 178.105 176.600 -0.101 0.000 1.045 20 K CA 1.799 58.009 56.287 -0.129 0.000 0.930 20 K CB -0.307 32.124 32.500 -0.115 0.000 0.726 20 K HN 0.153 nan 8.250 nan 0.000 0.462 21 D N 0.093 120.414 120.400 -0.132 0.000 2.392 21 D HA 0.028 4.668 4.640 0.000 0.000 0.228 21 D C -0.626 175.710 176.300 0.059 0.000 1.003 21 D CA 0.410 54.395 54.000 -0.025 0.000 0.917 21 D CB 0.117 40.939 40.800 0.037 0.000 0.890 21 D HN 0.094 nan 8.370 nan 0.000 0.532 22 L N 0.129 121.383 121.223 0.050 0.000 2.354 22 L HA 0.465 4.805 4.340 0.000 0.000 0.269 22 L C -2.042 174.866 176.870 0.063 0.000 1.005 22 L CA -2.252 52.649 54.840 0.103 0.000 0.819 22 L CB 1.686 43.855 42.059 0.182 0.000 1.311 22 L HN -0.248 nan 8.230 nan 0.000 0.423 23 P HA 0.150 nan 4.420 nan 0.000 0.270 23 P C -1.020 176.332 177.300 0.087 0.000 1.227 23 P CA -0.273 62.907 63.100 0.133 0.000 0.788 23 P CB 0.482 32.399 31.700 0.362 0.000 0.926 24 V N 2.679 122.617 119.914 0.040 0.000 2.427 24 V HA 0.195 4.315 4.120 0.000 0.000 0.286 24 V C 1.082 177.137 176.094 -0.066 0.000 1.034 24 V CA 0.010 62.301 62.300 -0.015 0.000 0.893 24 V CB 1.029 32.832 31.823 -0.033 0.000 0.982 24 V HN 0.479 nan 8.190 nan 0.000 0.452 25 L N 1.711 122.882 121.223 -0.086 0.000 2.920 25 L HA 0.305 4.645 4.340 0.000 0.000 0.257 25 L C 0.325 177.130 176.870 -0.108 0.000 1.150 25 L CA -0.094 54.657 54.840 -0.148 0.000 0.959 25 L CB 0.445 42.401 42.059 -0.172 0.000 1.321 25 L HN 0.599 nan 8.230 nan 0.000 0.555 26 D N 3.217 123.575 120.400 -0.070 0.000 2.383 26 D HA -0.013 4.627 4.640 0.000 0.000 0.275 26 D C 0.064 176.333 176.300 -0.051 0.000 1.344 26 D CA 0.578 54.549 54.000 -0.048 0.000 0.984 26 D CB 0.625 41.404 40.800 -0.035 0.000 1.104 26 D HN 0.094 nan 8.370 nan 0.000 0.524 27 Q N 2.588 122.366 119.800 -0.036 0.000 2.337 27 Q HA 0.244 4.584 4.340 0.000 0.000 0.255 27 Q C 0.898 176.898 176.000 -0.000 0.000 0.997 27 Q CA -0.327 55.465 55.803 -0.019 0.000 0.925 27 Q CB 1.343 30.100 28.738 0.031 0.000 1.212 27 Q HN 0.399 nan 8.270 nan 0.000 0.436 28 L N 0.937 122.158 121.223 -0.004 0.000 2.332 28 L HA 0.185 4.525 4.340 0.000 0.000 0.219 28 L C 1.033 177.912 176.870 0.015 0.000 1.199 28 L CA 0.360 55.202 54.840 0.003 0.000 0.830 28 L CB -0.099 41.961 42.059 0.001 0.000 1.192 28 L HN 0.503 nan 8.230 nan 0.000 0.571 29 T N -1.832 112.730 114.554 0.014 0.000 2.883 29 T HA 0.216 4.566 4.350 0.000 0.000 0.301 29 T C -1.018 173.691 174.700 0.014 0.000 1.158 29 T CA -0.776 61.333 62.100 0.015 0.000 1.007 29 T CB 1.409 70.282 68.868 0.008 0.000 1.186 29 T HN 0.457 nan 8.240 nan 0.000 0.499 30 D N 3.271 123.678 120.400 0.012 0.000 2.419 30 D HA 0.271 4.911 4.640 0.000 0.000 0.236 30 D C -1.586 174.719 176.300 0.008 0.000 1.165 30 D CA -0.589 53.418 54.000 0.010 0.000 0.882 30 D CB 0.863 41.663 40.800 0.001 0.000 1.201 30 D HN 0.393 nan 8.370 nan 0.000 0.443 31 P HA 0.312 nan 4.420 nan 0.000 0.282 31 P C -2.687 174.616 177.300 0.004 0.000 1.287 31 P CA -1.314 61.791 63.100 0.008 0.000 0.792 31 P CB -0.491 31.216 31.700 0.012 0.000 1.163 32 P HA 0.108 nan 4.420 nan 0.000 0.260 32 P C 0.559 177.859 177.300 -0.000 0.000 1.185 32 P CA 1.366 64.467 63.100 0.001 0.000 0.763 32 P CB -0.593 31.108 31.700 0.001 0.000 0.776 33 G N 2.160 110.958 108.800 -0.003 0.000 2.353 33 G HA2 -0.120 3.840 3.960 0.000 0.000 0.294 33 G HA3 -0.120 3.840 3.960 0.000 0.000 0.294 33 G C -0.276 174.621 174.900 -0.005 0.000 1.077 33 G CA -0.392 44.706 45.100 -0.004 0.000 1.098 33 G HN 0.491 nan 8.290 nan 0.000 0.511 34 V N 1.212 121.122 119.914 -0.007 0.000 2.447 34 V HA 0.511 4.631 4.120 0.000 0.000 0.292 34 V C 0.510 176.591 176.094 -0.022 0.000 1.021 34 V CA -0.902 61.393 62.300 -0.008 0.000 0.850 34 V CB 1.755 33.579 31.823 0.000 0.000 1.005 34 V HN 0.598 nan 8.190 nan 0.000 0.426 35 R N 4.791 125.274 120.500 -0.028 0.000 2.229 35 R HA 0.470 4.810 4.340 0.000 0.000 0.332 35 R C -0.447 175.811 176.300 -0.071 0.000 0.989 35 R CA -0.725 55.348 56.100 -0.045 0.000 0.842 35 R CB 0.652 30.932 30.300 -0.034 0.000 1.119 35 R HN 0.558 nan 8.270 nan 0.000 0.456 36 R N 3.450 123.890 120.500 -0.101 0.000 2.265 36 R HA 0.313 4.653 4.340 0.000 0.000 0.314 36 R C -0.662 175.513 176.300 -0.208 0.000 1.053 36 R CA -0.466 55.543 56.100 -0.152 0.000 0.931 36 R CB 1.498 31.701 30.300 -0.162 0.000 1.024 36 R HN 0.344 nan 8.270 nan 0.000 0.457 37 V N 3.124 122.910 119.914 -0.214 0.000 2.914 37 V HA 0.255 4.375 4.120 0.000 0.000 0.314 37 V C 0.708 176.641 176.094 -0.269 0.000 1.084 37 V CA -0.783 61.388 62.300 -0.215 0.000 0.963 37 V CB 1.795 33.569 31.823 -0.083 0.000 1.025 37 V HN 0.721 nan 8.190 nan 0.000 0.432 38 Y N -0.093 120.116 120.300 -0.152 0.000 2.314 38 Y HA 0.058 4.608 4.550 -0.000 0.000 0.293 38 Y C 1.111 176.591 175.900 -0.700 0.000 1.129 38 Y CA 1.094 58.989 58.100 -0.341 0.000 1.201 38 Y CB 0.272 38.590 38.460 -0.237 0.000 0.999 38 Y HN 0.570 nan 8.280 nan 0.000 0.541 39 H N -2.093 117.051 119.070 0.123 0.000 3.012 39 H HA 0.373 4.929 4.556 0.000 0.000 0.367 39 H C 0.158 175.507 175.328 0.035 0.000 1.211 39 H CA -0.594 55.494 56.048 0.067 0.000 1.139 39 H CB 2.050 31.854 29.762 0.069 0.000 1.838 39 H HN -0.032 nan 8.280 nan 0.000 0.550 40 I N -0.304 120.352 120.570 0.143 0.000 4.079 40 I HA -0.010 4.160 4.170 0.000 0.000 0.276 40 I C -0.114 176.059 176.117 0.093 0.000 1.146 40 I CA 0.115 61.467 61.300 0.086 0.000 1.324 40 I CB 0.666 38.690 38.000 0.040 0.000 1.638 40 I HN 0.284 nan 8.210 nan 0.000 0.436 41 Q N 1.249 121.109 119.800 0.100 0.000 2.222 41 Q HA 0.440 4.780 4.340 0.000 0.000 0.252 41 Q C 0.425 176.484 176.000 0.098 0.000 0.926 41 Q CA -0.150 55.708 55.803 0.091 0.000 0.899 41 Q CB 1.737 30.528 28.738 0.089 0.000 1.250 41 Q HN 0.302 nan 8.270 nan 0.000 0.441 42 A N 0.952 123.813 122.820 0.068 0.000 2.235 42 A HA 0.367 4.687 4.320 0.000 0.000 0.208 42 A C 0.782 178.398 177.584 0.054 0.000 1.172 42 A CA 1.116 53.177 52.037 0.040 0.000 0.786 42 A CB 0.026 19.039 19.000 0.022 0.000 0.804 42 A HN 0.691 nan 8.150 nan 0.000 0.479 43 G N -1.850 107.002 108.800 0.087 0.000 2.606 43 G HA2 0.504 4.464 3.960 0.000 0.000 0.300 43 G HA3 0.504 4.464 3.960 0.000 0.000 0.300 43 G C -1.141 173.844 174.900 0.141 0.000 1.360 43 G CA -0.839 44.328 45.100 0.111 0.000 0.783 43 G HN 0.128 nan 8.290 nan 0.000 0.484 44 L N 0.899 122.239 121.223 0.195 0.000 2.379 44 L HA 0.442 4.782 4.340 0.000 0.000 0.269 44 L C -1.860 175.133 176.870 0.205 0.000 1.084 44 L CA -1.599 53.381 54.840 0.234 0.000 0.802 44 L CB 1.489 43.776 42.059 0.379 0.000 1.175 44 L HN 0.268 nan 8.230 nan 0.000 0.448 45 P HA 0.021 nan 4.420 nan 0.000 0.271 45 P C -1.130 176.138 177.300 -0.055 0.000 1.233 45 P CA -0.328 62.809 63.100 0.062 0.000 0.789 45 P CB 0.433 32.165 31.700 0.054 0.000 0.951 46 D N 1.680 122.007 120.400 -0.121 0.000 2.456 46 D HA 0.104 4.744 4.640 0.000 0.000 0.219 46 D C -1.497 174.557 176.300 -0.410 0.000 1.126 46 D CA -2.096 51.763 54.000 -0.235 0.000 0.890 46 D CB 0.626 41.410 40.800 -0.026 0.000 1.025 46 D HN 0.165 nan 8.370 nan 0.000 0.511 47 P HA -0.074 nan 4.420 nan 0.000 0.236 47 P C 0.868 177.690 177.300 -0.797 0.000 1.172 47 P CA 0.480 63.023 63.100 -0.930 0.000 0.759 47 P CB -0.029 30.704 31.700 -1.613 0.000 0.843 48 F N -0.880 118.852 119.950 -0.364 0.000 2.731 48 F HA 0.207 4.734 4.527 0.000 0.000 0.298 48 F C 1.672 177.385 175.800 -0.145 0.000 1.106 48 F CA -0.218 57.659 58.000 -0.206 0.000 1.329 48 F CB 0.050 38.973 39.000 -0.128 0.000 1.100 48 F HN -0.122 nan 8.300 nan 0.000 0.592 49 Q N 2.501 122.288 119.800 -0.021 0.000 2.352 49 Q HA 0.155 4.495 4.340 0.000 0.000 0.260 49 Q C -2.354 173.603 176.000 -0.072 0.000 0.976 49 Q CA -1.937 53.850 55.803 -0.028 0.000 0.881 49 Q CB 0.954 29.666 28.738 -0.044 0.000 1.235 49 Q HN -0.054 nan 8.270 nan 0.000 0.419 50 P HA 0.091 nan 4.420 nan 0.000 0.266 50 P C -2.371 174.870 177.300 -0.099 0.000 1.215 50 P CA -0.769 62.291 63.100 -0.067 0.000 0.763 50 P CB 0.174 31.850 31.700 -0.039 0.000 0.806 51 P HA 0.050 nan 4.420 nan 0.000 0.273 51 P C 0.049 177.251 177.300 -0.163 0.000 1.250 51 P CA -0.079 62.906 63.100 -0.193 0.000 0.793 51 P CB 0.685 32.255 31.700 -0.216 0.000 1.011 52 S N -0.734 114.824 115.700 -0.237 0.000 2.562 52 S HA 0.091 4.561 4.470 0.000 0.000 0.221 52 S C 0.751 175.332 174.600 -0.031 0.000 0.975 52 S CA 0.294 58.422 58.200 -0.119 0.000 0.918 52 S CB -0.378 62.738 63.200 -0.139 0.000 0.772 52 S HN 0.270 nan 8.310 nan 0.000 0.531 53 L N 0.777 121.946 121.223 -0.090 0.000 2.277 53 L HA 0.597 4.937 4.340 0.000 0.000 0.254 53 L C -2.820 174.024 176.870 -0.043 0.000 1.044 53 L CA -2.268 52.564 54.840 -0.014 0.000 0.842 53 L CB 0.793 42.862 42.059 0.017 0.000 1.422 53 L HN -0.255 nan 8.230 nan 0.000 0.422 54 P HA 0.408 nan 4.420 nan 0.000 0.291 54 P C -0.576 176.699 177.300 -0.042 0.000 1.340 54 P CA -0.254 62.828 63.100 -0.030 0.000 0.799 54 P CB 0.254 31.945 31.700 -0.014 0.000 0.917 55 I N 3.257 123.789 120.570 -0.063 0.000 2.872 55 I HA -0.053 4.117 4.170 0.000 0.000 0.287 55 I C 1.119 177.198 176.117 -0.063 0.000 1.197 55 I CA 0.673 61.930 61.300 -0.072 0.000 1.390 55 I CB -0.372 37.575 38.000 -0.088 0.000 1.400 55 I HN 0.375 nan 8.210 nan 0.000 0.544 56 T N 3.827 118.354 114.554 -0.045 0.000 2.918 56 T HA 0.670 5.020 4.350 0.000 0.000 0.283 56 T C -0.208 174.433 174.700 -0.100 0.000 1.001 56 T CA -0.812 61.250 62.100 -0.063 0.000 1.041 56 T CB 1.996 70.877 68.868 0.021 0.000 1.028 56 T HN 0.249 nan 8.240 nan 0.000 0.511 57 V N 1.277 121.047 119.914 -0.241 0.000 2.709 57 V HA 0.505 4.625 4.120 0.000 0.000 0.308 57 V C -1.450 174.384 176.094 -0.432 0.000 1.062 57 V CA -1.160 61.008 62.300 -0.219 0.000 0.901 57 V CB 1.107 32.855 31.823 -0.124 0.000 1.003 57 V HN 0.893 nan 8.190 nan 0.000 0.425 58 Y N 2.388 122.538 120.300 -0.250 0.000 2.446 58 Y HA 0.639 5.189 4.550 0.000 0.000 0.338 58 Y C -0.612 175.374 175.900 0.143 0.000 1.055 58 Y CA -1.047 57.002 58.100 -0.085 0.000 1.101 58 Y CB 1.766 40.113 38.460 -0.189 0.000 1.221 58 Y HN 0.681 nan 8.280 nan 0.000 0.460 59 Y N 2.062 122.462 120.300 0.166 0.000 2.334 59 Y HA 0.754 5.304 4.550 0.000 0.000 0.336 59 Y C -0.890 175.134 175.900 0.206 0.000 0.960 59 Y CA -1.432 56.764 58.100 0.160 0.000 1.164 59 Y CB 0.656 39.166 38.460 0.083 0.000 1.155 59 Y HN 0.658 nan 8.280 nan 0.000 0.478 60 A N 5.861 128.613 122.820 -0.113 0.000 2.343 60 A HA 0.814 5.134 4.320 0.000 0.000 0.316 60 A C -1.770 175.602 177.584 -0.354 0.000 1.104 60 A CA -0.638 51.316 52.037 -0.139 0.000 0.768 60 A CB 1.003 20.046 19.000 0.071 0.000 1.213 60 A HN 0.527 nan 8.150 nan 0.000 0.456 61 V N 2.626 122.329 119.914 -0.352 0.000 2.656 61 V HA 0.439 4.559 4.120 0.000 0.000 0.307 61 V C -0.733 175.107 176.094 -0.425 0.000 1.051 61 V CA -0.547 61.526 62.300 -0.379 0.000 0.893 61 V CB 1.638 33.228 31.823 -0.388 0.000 0.999 61 V HN 0.833 nan 8.190 nan 0.000 0.426 62 L N 3.639 124.590 121.223 -0.453 0.000 2.270 62 L HA 0.462 4.802 4.340 0.000 0.000 0.286 62 L C 1.113 177.655 176.870 -0.546 0.000 1.059 62 L CA 0.679 55.192 54.840 -0.545 0.000 0.839 62 L CB 0.626 42.359 42.059 -0.543 0.000 1.221 62 L HN 0.732 nan 8.230 nan 0.000 0.431 63 E N 3.798 123.443 120.200 -0.925 0.000 2.152 63 E HA 0.009 4.359 4.350 0.000 0.000 0.192 63 E C -0.021 176.484 176.600 -0.157 0.000 0.983 63 E CA 0.781 56.891 56.400 -0.483 0.000 0.818 63 E CB 0.249 29.668 29.700 -0.469 0.000 0.758 63 E HN 0.536 nan 8.360 nan 0.000 0.467 64 R N -0.180 120.286 120.500 -0.057 0.000 2.439 64 R HA 0.386 4.726 4.340 0.000 0.000 0.310 64 R C 0.460 176.837 176.300 0.128 0.000 0.955 64 R CA -0.169 55.999 56.100 0.113 0.000 0.853 64 R CB 1.602 32.041 30.300 0.233 0.000 1.171 64 R HN -0.002 nan 8.270 nan 0.000 0.449 65 A N 1.933 124.822 122.820 0.115 0.000 1.929 65 A HA -0.239 4.081 4.320 0.000 0.000 0.221 65 A C 1.211 178.906 177.584 0.185 0.000 1.211 65 A CA 1.750 53.868 52.037 0.135 0.000 0.657 65 A CB -0.481 18.584 19.000 0.109 0.000 0.827 65 A HN 0.779 nan 8.150 nan 0.000 0.462 66 c N -0.271 118.486 118.600 0.262 0.000 2.525 66 c HA 0.346 4.916 4.570 0.000 0.000 0.313 66 c C 1.408 175.858 174.090 0.600 0.000 1.311 66 c CA -0.875 55.727 56.329 0.456 0.000 1.725 66 c CB -1.712 41.129 42.510 0.551 0.000 1.926 66 c HN 0.376 nan 8.230 nan 0.000 0.595 67 R N 0.688 121.446 120.500 0.430 0.000 2.751 67 R HA 0.609 4.949 4.340 0.000 0.000 0.217 67 R C -0.048 176.528 176.300 0.459 0.000 1.436 67 R CA -0.125 56.237 56.100 0.436 0.000 1.006 67 R CB -0.022 30.538 30.300 0.433 0.000 2.065 67 R HN 0.175 nan 8.270 nan 0.000 0.525 68 S N -0.302 115.622 115.700 0.373 0.000 2.569 68 S HA 0.595 5.065 4.470 0.000 0.000 0.280 68 S C -0.914 173.803 174.600 0.195 0.000 1.111 68 S CA -0.774 57.586 58.200 0.267 0.000 0.887 68 S CB 2.297 65.669 63.200 0.287 0.000 1.095 68 S HN 0.298 nan 8.310 nan 0.000 0.476 69 V N 1.712 121.667 119.914 0.068 0.000 2.823 69 V HA 0.755 4.875 4.120 0.000 0.000 0.312 69 V C -1.120 174.948 176.094 -0.044 0.000 1.072 69 V CA -0.921 61.407 62.300 0.048 0.000 0.937 69 V CB 1.560 33.374 31.823 -0.014 0.000 1.013 69 V HN 0.722 nan 8.190 nan 0.000 0.430 70 L N 4.039 125.246 121.223 -0.027 0.000 2.376 70 L HA 0.635 4.975 4.340 0.000 0.000 0.275 70 L C -0.990 175.840 176.870 -0.067 0.000 0.987 70 L CA -0.226 54.563 54.840 -0.084 0.000 0.828 70 L CB 1.588 43.617 42.059 -0.050 0.000 1.249 70 L HN 0.635 nan 8.230 nan 0.000 0.409 71 L N 6.491 127.594 121.223 -0.200 0.000 2.283 71 L HA 0.480 4.820 4.340 0.000 0.000 0.287 71 L C -0.454 176.300 176.870 -0.194 0.000 1.073 71 L CA -0.358 54.281 54.840 -0.335 0.000 0.822 71 L CB 0.135 41.671 42.059 -0.872 0.000 1.186 71 L HN 0.759 nan 8.230 nan 0.000 0.436 72 N N 3.264 122.073 118.700 0.182 0.000 2.242 72 N HA 0.857 5.597 4.740 0.000 0.000 0.292 72 N C -1.347 174.274 175.510 0.186 0.000 1.125 72 N CA -0.664 52.512 53.050 0.211 0.000 0.783 72 N CB 3.127 41.680 38.487 0.111 0.000 1.558 72 N HN 0.517 nan 8.380 nan 0.000 0.472 73 A N 1.099 123.930 122.820 0.019 0.000 2.599 73 A HA 0.648 4.968 4.320 0.000 0.000 0.294 73 A C -2.987 174.523 177.584 -0.123 0.000 1.055 73 A CA -0.847 50.950 52.037 -0.400 0.000 0.683 73 A CB 0.464 18.730 19.000 -1.224 0.000 1.278 73 A HN 0.546 nan 8.150 nan 0.000 0.412 74 P HA 0.463 nan 4.420 nan 0.000 0.273 74 P C -0.247 177.075 177.300 0.037 0.000 1.258 74 P CA -0.088 63.028 63.100 0.026 0.000 0.802 74 P CB 0.520 32.263 31.700 0.071 0.000 1.040 75 S N -0.749 114.989 115.700 0.062 0.000 2.563 75 S HA 0.157 4.627 4.470 0.000 0.000 0.279 75 S C -0.470 174.195 174.600 0.108 0.000 1.155 75 S CA -0.589 57.666 58.200 0.091 0.000 0.928 75 S CB 0.547 63.798 63.200 0.086 0.000 1.107 75 S HN 0.259 nan 8.310 nan 0.000 0.462 76 E N 2.816 123.120 120.200 0.174 0.000 2.320 76 E HA 0.219 4.569 4.350 0.000 0.000 0.189 76 E C 1.323 177.969 176.600 0.078 0.000 1.100 76 E CA 0.322 56.800 56.400 0.131 0.000 1.009 76 E CB 0.027 29.845 29.700 0.197 0.000 1.145 76 E HN 0.565 nan 8.360 nan 0.000 0.454 77 A N 1.542 124.451 122.820 0.147 0.000 1.878 77 A HA 0.067 4.387 4.320 0.000 0.000 0.213 77 A C -0.374 177.143 177.584 -0.111 0.000 1.192 77 A CA 0.557 52.645 52.037 0.085 0.000 0.619 77 A CB -0.915 18.205 19.000 0.200 0.000 0.837 77 A HN 0.169 nan 8.150 nan 0.000 0.446 78 P HA -0.147 nan 4.420 nan 0.000 0.210 78 P C 1.258 178.485 177.300 -0.121 0.000 1.191 78 P CA 1.124 64.174 63.100 -0.083 0.000 0.917 78 P CB -0.110 31.570 31.700 -0.034 0.000 0.778 79 Q N -0.738 119.004 119.800 -0.098 0.000 2.248 79 Q HA -0.162 4.178 4.340 0.000 0.000 0.208 79 Q C 2.079 177.974 176.000 -0.174 0.000 0.984 79 Q CA 0.994 56.734 55.803 -0.105 0.000 0.875 79 Q CB -1.312 27.379 28.738 -0.077 0.000 0.910 79 Q HN 0.270 nan 8.270 nan 0.000 0.433 80 I N 0.057 120.454 120.570 -0.289 0.000 2.248 80 I HA -0.241 3.929 4.170 0.000 0.000 0.248 80 I C 1.910 177.841 176.117 -0.310 0.000 1.107 80 I CA 0.973 61.994 61.300 -0.465 0.000 1.373 80 I CB -0.440 37.006 38.000 -0.923 0.000 1.055 80 I HN -0.014 nan 8.210 nan 0.000 0.418 81 V N 0.366 120.127 119.914 -0.255 0.000 2.300 81 V HA -0.161 3.959 4.120 0.000 0.000 0.233 81 V C 2.404 178.506 176.094 0.013 0.000 1.052 81 V CA 1.197 63.420 62.300 -0.127 0.000 1.026 81 V CB -0.748 30.908 31.823 -0.279 0.000 0.661 81 V HN 0.241 nan 8.190 nan 0.000 0.470 82 R N 0.521 121.005 120.500 -0.027 0.000 2.312 82 R HA -0.229 4.111 4.340 0.000 0.000 0.270 82 R C 1.543 177.833 176.300 -0.017 0.000 1.165 82 R CA 1.689 57.784 56.100 -0.008 0.000 1.006 82 R CB -0.612 29.671 30.300 -0.027 0.000 0.893 82 R HN 0.614 nan 8.270 nan 0.000 0.479 83 G N -1.320 107.451 108.800 -0.048 0.000 4.222 83 G HA2 0.508 4.468 3.960 0.000 0.000 0.301 83 G HA3 0.508 4.468 3.960 0.000 0.000 0.301 83 G C -0.614 174.237 174.900 -0.081 0.000 1.171 83 G CA -0.007 45.057 45.100 -0.060 0.000 0.937 83 G HN 0.315 nan 8.290 nan 0.000 0.557 84 A N 0.917 123.688 122.820 -0.082 0.000 2.331 84 A HA 0.659 4.979 4.320 0.000 0.000 0.283 84 A C 0.941 178.419 177.584 -0.177 0.000 1.142 84 A CA -0.094 51.849 52.037 -0.157 0.000 0.812 84 A CB 0.510 19.349 19.000 -0.268 0.000 1.074 84 A HN 1.003 nan 8.150 nan 0.000 0.497 85 S N 2.083 117.686 115.700 -0.161 0.000 2.558 85 S HA 0.033 4.503 4.470 0.000 0.000 0.288 85 S C 0.781 175.280 174.600 -0.168 0.000 1.318 85 S CA 0.014 58.135 58.200 -0.132 0.000 1.056 85 S CB 0.622 63.760 63.200 -0.103 0.000 0.853 85 S HN 0.668 nan 8.310 nan 0.000 0.505 86 E N 2.956 123.082 120.200 -0.123 0.000 2.114 86 E HA -0.210 4.140 4.350 0.000 0.000 0.199 86 E C 1.358 177.884 176.600 -0.124 0.000 1.008 86 E CA 2.135 58.465 56.400 -0.117 0.000 0.810 86 E CB -0.809 28.848 29.700 -0.071 0.000 0.739 86 E HN 0.916 nan 8.360 nan 0.000 0.456 87 D N -0.015 120.324 120.400 -0.102 0.000 2.137 87 D HA -0.175 4.465 4.640 0.000 0.000 0.189 87 D C 2.099 178.334 176.300 -0.109 0.000 0.998 87 D CA 1.679 55.629 54.000 -0.083 0.000 0.839 87 D CB -0.529 40.232 40.800 -0.065 0.000 0.962 87 D HN 0.027 nan 8.370 nan 0.000 0.446 88 V N 0.594 120.416 119.914 -0.154 0.000 2.332 88 V HA -0.254 3.866 4.120 0.000 0.000 0.248 88 V C 2.354 178.245 176.094 -0.337 0.000 1.055 88 V CA 1.804 63.987 62.300 -0.196 0.000 1.038 88 V CB -0.550 31.138 31.823 -0.226 0.000 0.651 88 V HN 0.185 nan 8.190 nan 0.000 0.450 89 R N 0.764 120.969 120.500 -0.491 0.000 2.139 89 R HA -0.253 4.087 4.340 0.000 0.000 0.243 89 R C 2.303 178.493 176.300 -0.184 0.000 1.145 89 R CA 1.849 57.595 56.100 -0.589 0.000 0.976 89 R CB -0.572 29.508 30.300 -0.366 0.000 0.866 89 R HN 0.685 nan 8.270 nan 0.000 0.449 90 K N 1.300 121.637 120.400 -0.106 0.000 2.360 90 K HA -0.180 4.140 4.320 0.000 0.000 0.201 90 K C 0.753 177.370 176.600 0.029 0.000 1.046 90 K CA 1.155 57.429 56.287 -0.021 0.000 0.940 90 K CB 0.065 32.552 32.500 -0.023 0.000 0.748 90 K HN 0.134 nan 8.250 nan 0.000 0.465 91 Q N 1.160 120.988 119.800 0.047 0.000 2.282 91 Q HA 0.344 4.684 4.340 0.000 0.000 0.260 91 Q C -2.537 173.619 176.000 0.260 0.000 0.964 91 Q CA -3.017 52.857 55.803 0.118 0.000 0.880 91 Q CB 1.975 30.772 28.738 0.098 0.000 1.286 91 Q HN -0.003 nan 8.270 nan 0.000 0.445 92 P HA 0.014 nan 4.420 nan 0.000 0.272 92 P C -1.632 175.820 177.300 0.254 0.000 1.230 92 P CA 0.152 63.374 63.100 0.203 0.000 0.788 92 P CB 0.213 31.951 31.700 0.062 0.000 0.949 93 Y N -0.817 119.501 120.300 0.031 0.000 2.429 93 Y HA 0.599 5.149 4.550 0.000 0.000 0.342 93 Y C -0.398 175.497 175.900 -0.009 0.000 1.004 93 Y CA -1.325 56.769 58.100 -0.009 0.000 1.075 93 Y CB 0.894 39.225 38.460 -0.215 0.000 1.214 93 Y HN 0.134 nan 8.280 nan 0.000 0.455 94 N N 3.112 121.954 118.700 0.237 0.000 2.499 94 N HA 0.398 5.138 4.740 0.000 0.000 0.281 94 N C -1.538 174.154 175.510 0.304 0.000 1.098 94 N CA -0.375 52.779 53.050 0.173 0.000 0.979 94 N CB 1.798 40.374 38.487 0.147 0.000 1.121 94 N HN 0.807 nan 8.380 nan 0.000 0.466 95 L N 1.158 122.536 121.223 0.259 0.000 2.381 95 L HA 0.645 4.985 4.340 0.000 0.000 0.268 95 L C -0.808 176.231 176.870 0.282 0.000 0.997 95 L CA -0.159 54.859 54.840 0.297 0.000 0.818 95 L CB 2.148 44.382 42.059 0.291 0.000 1.310 95 L HN 0.446 nan 8.230 nan 0.000 0.416 96 T N 5.603 120.289 114.554 0.220 0.000 2.952 96 T HA 0.684 5.034 4.350 0.000 0.000 0.305 96 T C -0.843 173.937 174.700 0.134 0.000 1.064 96 T CA -0.262 61.949 62.100 0.185 0.000 1.008 96 T CB 1.329 70.266 68.868 0.115 0.000 1.078 96 T HN 0.499 nan 8.240 nan 0.000 0.459 97 I N 2.064 122.714 120.570 0.134 0.000 2.534 97 I HA 0.739 4.909 4.170 0.000 0.000 0.288 97 I C -0.584 175.538 176.117 0.009 0.000 1.077 97 I CA -0.885 60.454 61.300 0.065 0.000 1.051 97 I CB 1.789 39.883 38.000 0.156 0.000 1.234 97 I HN 0.806 nan 8.210 nan 0.000 0.425 98 A N 5.398 128.162 122.820 -0.094 0.000 2.574 98 A HA 0.801 5.121 4.320 0.000 0.000 0.297 98 A C -2.250 175.175 177.584 -0.264 0.000 1.062 98 A CA -0.438 51.503 52.037 -0.161 0.000 0.686 98 A CB 1.180 20.052 19.000 -0.213 0.000 1.285 98 A HN 0.639 nan 8.150 nan 0.000 0.403 99 W N 0.234 121.255 121.300 -0.465 0.000 2.706 99 W HA 0.796 5.456 4.660 0.000 0.000 0.346 99 W C -0.947 175.190 176.519 -0.638 0.000 1.071 99 W CA -0.261 56.839 57.345 -0.408 0.000 1.206 99 W CB 1.560 30.722 29.460 -0.497 0.000 1.413 99 W HN 0.507 nan 8.180 nan 0.000 0.542 100 F N 1.225 121.181 119.950 0.010 0.000 2.588 100 F HA 0.475 5.002 4.527 0.000 0.000 0.310 100 F C -0.011 175.693 175.800 -0.159 0.000 1.082 100 F CA -1.364 56.594 58.000 -0.070 0.000 0.929 100 F CB 1.696 40.627 39.000 -0.114 0.000 1.254 100 F HN -0.017 nan 8.300 nan 0.000 0.455 101 R N 2.670 123.149 120.500 -0.036 0.000 2.229 101 R HA 0.506 4.846 4.340 0.000 0.000 0.328 101 R C -1.155 175.063 176.300 -0.136 0.000 1.009 101 R CA -0.470 55.430 56.100 -0.334 0.000 0.864 101 R CB 0.345 30.493 30.300 -0.253 0.000 1.085 101 R HN 0.480 nan 8.270 nan 0.000 0.453 102 M N 3.252 122.745 119.600 -0.178 0.000 2.180 102 M HA 0.408 4.888 4.480 0.000 0.000 0.358 102 M C 0.581 176.854 176.300 -0.046 0.000 1.233 102 M CA -0.361 54.894 55.300 -0.076 0.000 1.114 102 M CB 0.991 33.549 32.600 -0.070 0.000 1.594 102 M HN 0.783 nan 8.290 nan 0.000 0.467 103 G N 1.074 109.883 108.800 0.015 0.000 2.788 103 G HA2 0.643 4.603 3.960 0.000 0.000 0.293 103 G HA3 0.643 4.603 3.960 0.000 0.000 0.293 103 G C -0.336 174.596 174.900 0.054 0.000 1.305 103 G CA -0.868 44.247 45.100 0.024 0.000 1.005 103 G HN 0.847 nan 8.290 nan 0.000 0.496 104 G N -0.384 108.440 108.800 0.042 0.000 2.305 104 G HA2 0.265 4.225 3.960 0.000 0.000 0.281 104 G HA3 0.265 4.225 3.960 0.000 0.000 0.281 104 G C 0.596 175.534 174.900 0.064 0.000 1.085 104 G CA 0.815 45.942 45.100 0.045 0.000 1.211 104 G HN 1.295 nan 8.290 nan 0.000 0.421 105 N N -0.458 118.301 118.700 0.098 0.000 2.725 105 N HA -0.235 4.505 4.740 0.000 0.000 0.251 105 N C 0.042 175.632 175.510 0.134 0.000 1.031 105 N CA 1.397 54.513 53.050 0.110 0.000 0.720 105 N CB -1.532 36.960 38.487 0.009 0.000 0.930 105 N HN 1.207 nan 8.380 nan 0.000 0.543 106 c N -2.837 115.954 118.600 0.318 0.000 3.275 106 c HA 0.929 5.499 4.570 0.000 0.000 0.340 106 c C -0.764 173.559 174.090 0.387 0.000 1.366 106 c CA -0.641 55.914 56.329 0.376 0.000 1.227 106 c CB 1.290 43.901 42.510 0.168 0.000 1.512 106 c HN 0.781 nan 8.230 nan 0.000 0.461 107 A N 0.835 123.911 122.820 0.427 0.000 2.449 107 A HA 0.882 5.202 4.320 0.000 0.000 0.302 107 A C -1.122 176.709 177.584 0.412 0.000 1.048 107 A CA -0.565 51.640 52.037 0.280 0.000 0.708 107 A CB 0.910 19.879 19.000 -0.052 0.000 1.274 107 A HN 1.025 nan 8.150 nan 0.000 0.410 108 I N 2.682 123.463 120.570 0.351 0.000 2.354 108 I HA 0.308 4.478 4.170 0.000 0.000 0.286 108 I C -2.519 173.803 176.117 0.342 0.000 1.007 108 I CA -2.169 59.322 61.300 0.317 0.000 1.167 108 I CB 2.094 40.183 38.000 0.148 0.000 1.320 108 I HN 0.320 nan 8.210 nan 0.000 0.458 109 P HA 0.228 nan 4.420 nan 0.000 0.271 109 P C 0.470 177.760 177.300 -0.016 0.000 1.233 109 P CA 0.157 63.189 63.100 -0.113 0.000 0.764 109 P CB 0.867 32.578 31.700 0.020 0.000 0.825 110 I N 0.896 121.372 120.570 -0.157 0.000 2.731 110 I HA 0.057 4.227 4.170 0.000 0.000 0.260 110 I C 0.981 177.083 176.117 -0.025 0.000 1.138 110 I CA 1.046 62.349 61.300 0.004 0.000 1.461 110 I CB 0.329 38.195 38.000 -0.223 0.000 1.128 110 I HN 0.349 nan 8.210 nan 0.000 0.438 111 T N 0.093 114.475 114.554 -0.286 0.000 2.957 111 T HA 0.507 4.857 4.350 0.000 0.000 0.336 111 T C -1.706 172.752 174.700 -0.404 0.000 1.462 111 T CA -0.417 61.359 62.100 -0.541 0.000 1.073 111 T CB 1.569 69.615 68.868 -1.371 0.000 1.319 111 T HN -0.250 nan 8.240 nan 0.000 0.485 112 V N 5.381 125.083 119.914 -0.354 0.000 2.532 112 V HA 0.483 4.603 4.120 0.000 0.000 0.294 112 V C -0.429 175.544 176.094 -0.201 0.000 1.036 112 V CA -0.641 61.526 62.300 -0.222 0.000 0.876 112 V CB 1.604 33.339 31.823 -0.147 0.000 1.012 112 V HN 0.909 nan 8.190 nan 0.000 0.432 113 M N 4.269 123.773 119.600 -0.160 0.000 2.088 113 M HA 0.536 5.016 4.480 0.000 0.000 0.346 113 M C -0.336 175.830 176.300 -0.224 0.000 1.111 113 M CA -0.133 55.029 55.300 -0.230 0.000 1.017 113 M CB 1.363 33.873 32.600 -0.150 0.000 1.568 113 M HN 0.546 nan 8.290 nan 0.000 0.445 114 E N 2.660 122.662 120.200 -0.330 0.000 2.176 114 E HA 0.480 4.830 4.350 0.000 0.000 0.267 114 E C -1.646 174.767 176.600 -0.312 0.000 0.893 114 E CA -0.495 55.803 56.400 -0.169 0.000 0.761 114 E CB 1.885 31.547 29.700 -0.063 0.000 1.133 114 E HN 0.437 nan 8.360 nan 0.000 0.409 115 Y N 0.328 120.622 120.300 -0.010 0.000 2.621 115 Y HA 0.673 5.223 4.550 0.000 0.000 0.334 115 Y C 0.498 176.365 175.900 -0.055 0.000 1.074 115 Y CA -0.789 57.286 58.100 -0.042 0.000 1.149 115 Y CB 2.268 40.694 38.460 -0.056 0.000 1.302 115 Y HN 0.386 nan 8.280 nan 0.000 0.501 116 T N -0.525 114.073 114.554 0.075 0.000 2.786 116 T HA 0.357 4.707 4.350 0.000 0.000 0.316 116 T C -1.112 173.539 174.700 -0.080 0.000 1.503 116 T CA -0.608 61.487 62.100 -0.008 0.000 1.019 116 T CB 1.162 70.040 68.868 0.018 0.000 1.415 116 T HN 0.695 nan 8.240 nan 0.000 0.496 117 E N 0.445 120.590 120.200 -0.091 0.000 2.389 117 E HA -0.161 4.189 4.350 0.000 0.000 0.243 117 E C -0.706 175.782 176.600 -0.187 0.000 1.154 117 E CA 0.639 56.984 56.400 -0.092 0.000 0.723 117 E CB -1.935 27.739 29.700 -0.043 0.000 1.261 117 E HN 0.690 nan 8.360 nan 0.000 0.390 118 c N 0.461 118.809 118.600 -0.420 0.000 2.452 118 c HA 0.512 5.082 4.570 0.000 0.000 0.379 118 c C 0.960 174.799 174.090 -0.417 0.000 1.275 118 c CA -0.574 55.364 56.329 -0.653 0.000 2.056 118 c CB 1.181 42.737 42.510 -1.590 0.000 2.506 118 c HN 0.498 nan 8.230 nan 0.000 0.560 119 S N 0.739 116.332 115.700 -0.178 0.000 2.489 119 S HA 0.278 4.748 4.470 0.000 0.000 0.277 119 S C 0.480 175.161 174.600 0.135 0.000 1.230 119 S CA -0.433 57.788 58.200 0.036 0.000 1.053 119 S CB 0.153 63.375 63.200 0.037 0.000 0.955 119 S HN 0.661 nan 8.310 nan 0.000 0.488 120 Y N 3.778 124.187 120.300 0.181 0.000 2.569 120 Y HA -0.075 4.475 4.550 0.000 0.000 0.293 120 Y C 2.241 178.191 175.900 0.084 0.000 1.144 120 Y CA 0.992 59.194 58.100 0.169 0.000 1.321 120 Y CB -0.302 38.209 38.460 0.085 0.000 0.982 120 Y HN 0.651 nan 8.280 nan 0.000 0.558 121 N N -0.135 118.683 118.700 0.196 0.000 2.354 121 N HA -0.064 4.676 4.740 0.000 0.000 0.179 121 N C 0.414 175.967 175.510 0.073 0.000 1.021 121 N CA 0.700 53.817 53.050 0.110 0.000 0.887 121 N CB 0.172 38.707 38.487 0.080 0.000 0.974 121 N HN 0.150 nan 8.380 nan 0.000 0.437 122 K N -0.429 120.009 120.400 0.064 0.000 2.240 122 K HA 0.327 4.647 4.320 0.000 0.000 0.237 122 K C 0.099 176.718 176.600 0.032 0.000 1.027 122 K CA -0.669 55.637 56.287 0.031 0.000 0.937 122 K CB 1.117 33.618 32.500 0.003 0.000 1.171 122 K HN -0.065 nan 8.250 nan 0.000 0.479 123 S N 0.634 116.340 115.700 0.010 0.000 2.617 123 S HA 0.067 4.537 4.470 0.000 0.000 0.259 123 S C -0.248 174.351 174.600 -0.001 0.000 1.301 123 S CA -0.643 57.559 58.200 0.002 0.000 0.984 123 S CB 0.277 63.474 63.200 -0.006 0.000 0.954 123 S HN 0.317 nan 8.310 nan 0.000 0.572 124 L N 1.964 123.178 121.223 -0.015 0.000 2.477 124 L HA 0.444 4.784 4.340 0.000 0.000 0.272 124 L C 1.252 178.035 176.870 -0.144 0.000 1.157 124 L CA 1.487 56.309 54.840 -0.030 0.000 0.889 124 L CB -0.591 41.442 42.059 -0.043 0.000 1.158 124 L HN 0.920 nan 8.230 nan 0.000 0.473 125 G N 3.420 112.060 108.800 -0.265 0.000 2.199 125 G HA2 -0.286 3.674 3.960 0.000 0.000 0.254 125 G HA3 -0.286 3.674 3.960 0.000 0.000 0.254 125 G C 0.760 175.505 174.900 -0.259 0.000 0.982 125 G CA 0.302 45.040 45.100 -0.604 0.000 0.632 125 G HN 1.262 nan 8.290 nan 0.000 0.529 126 A N 0.185 122.928 122.820 -0.129 0.000 2.305 126 A HA 0.473 4.793 4.320 0.000 0.000 0.236 126 A C 1.254 178.805 177.584 -0.054 0.000 1.392 126 A CA 0.886 52.893 52.037 -0.050 0.000 1.205 126 A CB -1.184 17.797 19.000 -0.032 0.000 0.881 126 A HN 1.013 nan 8.150 nan 0.000 0.558 127 c N -0.553 118.013 118.600 -0.056 0.000 2.604 127 c HA 0.294 4.864 4.570 0.000 0.000 0.396 127 c C -0.578 173.508 174.090 -0.007 0.000 1.282 127 c CA -0.893 55.398 56.329 -0.064 0.000 2.292 127 c CB 0.524 42.990 42.510 -0.073 0.000 2.633 127 c HN 0.487 nan 8.230 nan 0.000 0.620 128 P HA -0.029 nan 4.420 nan 0.000 0.215 128 P C 0.033 177.327 177.300 -0.009 0.000 1.157 128 P CA 1.317 64.407 63.100 -0.016 0.000 0.868 128 P CB 0.120 31.806 31.700 -0.024 0.000 0.788 129 I N -0.625 119.939 120.570 -0.010 0.000 2.404 129 I HA 0.330 4.500 4.170 0.000 0.000 0.293 129 I C 0.510 176.621 176.117 -0.010 0.000 0.992 129 I CA -0.692 60.599 61.300 -0.015 0.000 1.149 129 I CB 1.820 39.811 38.000 -0.015 0.000 1.315 129 I HN -0.192 nan 8.210 nan 0.000 0.446 130 R N 2.463 122.931 120.500 -0.054 0.000 2.817 130 R HA 0.612 4.952 4.340 0.000 0.000 0.268 130 R C -0.908 175.282 176.300 -0.183 0.000 1.027 130 R CA -0.907 55.110 56.100 -0.139 0.000 0.928 130 R CB 2.247 32.456 30.300 -0.152 0.000 1.228 130 R HN 0.662 nan 8.270 nan 0.000 0.469 131 T N -1.388 113.005 114.554 -0.267 0.000 2.895 131 T HA 0.249 4.599 4.350 0.000 0.000 0.283 131 T C -0.141 174.418 174.700 -0.234 0.000 1.014 131 T CA -0.893 61.069 62.100 -0.231 0.000 1.037 131 T CB 1.748 70.491 68.868 -0.207 0.000 1.006 131 T HN 0.372 nan 8.240 nan 0.000 0.468 132 Q N 2.343 122.007 119.800 -0.226 0.000 2.289 132 Q HA 0.293 4.633 4.340 0.000 0.000 0.273 132 Q C -2.490 173.432 176.000 -0.130 0.000 1.029 132 Q CA -1.568 54.128 55.803 -0.178 0.000 0.896 132 Q CB 0.155 28.759 28.738 -0.224 0.000 1.182 132 Q HN 0.415 nan 8.270 nan 0.000 0.385 133 P HA -0.078 nan 4.420 nan 0.000 0.258 133 P C -1.011 176.275 177.300 -0.023 0.000 1.172 133 P CA 0.539 63.594 63.100 -0.076 0.000 0.762 133 P CB 0.459 32.185 31.700 0.043 0.000 0.764 134 R N 3.395 123.820 120.500 -0.126 0.000 2.265 134 R HA 0.381 4.721 4.340 0.000 0.000 0.319 134 R C -0.524 175.701 176.300 -0.124 0.000 1.006 134 R CA -0.141 55.927 56.100 -0.053 0.000 0.880 134 R CB 0.692 30.956 30.300 -0.061 0.000 1.077 134 R HN 0.565 nan 8.270 nan 0.000 0.454 135 W N 0.900 122.191 121.300 -0.016 0.000 2.929 135 W HA 0.412 5.072 4.660 0.000 0.000 0.345 135 W C 0.142 176.635 176.519 -0.043 0.000 1.151 135 W CA -0.515 56.827 57.345 -0.005 0.000 1.111 135 W CB 1.561 31.024 29.460 0.004 0.000 1.449 135 W HN 0.294 nan 8.180 nan 0.000 0.572 136 N N 0.593 119.485 118.700 0.319 0.000 2.600 136 N HA 0.128 4.868 4.740 0.000 0.000 0.272 136 N C -0.487 175.111 175.510 0.147 0.000 1.095 136 N CA -0.574 52.452 53.050 -0.041 0.000 0.993 136 N CB 0.999 39.426 38.487 -0.100 0.000 1.603 136 N HN 0.687 nan 8.380 nan 0.000 0.526 137 Y N 0.343 120.808 120.300 0.275 0.000 2.818 137 Y HA -0.458 4.092 4.550 0.000 0.000 0.487 137 Y C 0.855 176.880 175.900 0.208 0.000 1.146 137 Y CA 1.720 59.973 58.100 0.256 0.000 2.839 137 Y CB -1.415 37.233 38.460 0.314 0.000 0.893 137 Y HN 0.581 nan 8.280 nan 0.000 0.545 138 Y N 1.587 122.040 120.300 0.254 0.000 2.523 138 Y HA 0.064 4.614 4.550 0.000 0.000 0.279 138 Y C 1.481 176.942 175.900 -0.731 0.000 1.139 138 Y CA 0.503 58.503 58.100 -0.166 0.000 1.296 138 Y CB -0.151 38.441 38.460 0.221 0.000 1.045 138 Y HN 0.377 nan 8.280 nan 0.000 0.538 139 D N -1.113 119.067 120.400 -0.367 0.000 2.941 139 D HA -0.002 4.638 4.640 0.000 0.000 0.236 139 D C 0.502 176.466 176.300 -0.561 0.000 1.147 139 D CA 0.385 53.873 54.000 -0.854 0.000 0.975 139 D CB 0.273 40.492 40.800 -0.968 0.000 1.162 139 D HN 0.096 nan 8.370 nan 0.000 0.444 140 S N -0.798 114.596 115.700 -0.511 0.000 2.700 140 S HA 0.143 4.613 4.470 0.000 0.000 0.272 140 S C 0.123 174.688 174.600 -0.057 0.000 1.052 140 S CA -0.568 57.523 58.200 -0.182 0.000 1.317 140 S CB 0.125 63.336 63.200 0.019 0.000 1.212 140 S HN 0.460 nan 8.310 nan 0.000 0.675 141 F N -0.678 119.194 119.950 -0.132 0.000 3.083 141 F HA 0.620 5.147 4.527 0.000 0.000 0.355 141 F C -0.219 175.533 175.800 -0.079 0.000 1.194 141 F CA -0.537 57.414 58.000 -0.083 0.000 1.027 141 F CB 0.023 38.958 39.000 -0.109 0.000 1.386 141 F HN -0.140 nan 8.300 nan 0.000 0.513 142 S N 1.003 116.300 115.700 -0.672 0.000 2.568 142 S HA 0.969 5.439 4.470 0.000 0.000 0.293 142 S C -0.563 173.656 174.600 -0.636 0.000 1.089 142 S CA -0.239 57.566 58.200 -0.659 0.000 0.945 142 S CB 1.938 64.751 63.200 -0.646 0.000 1.077 142 S HN 0.684 nan 8.310 nan 0.000 0.485 143 A N 0.882 123.390 122.820 -0.520 0.000 2.601 143 A HA 0.714 5.034 4.320 0.000 0.000 0.291 143 A C -0.770 176.663 177.584 -0.252 0.000 1.075 143 A CA -0.740 51.187 52.037 -0.184 0.000 0.671 143 A CB 0.396 19.311 19.000 -0.143 0.000 1.277 143 A HN 1.241 nan 8.150 nan 0.000 0.417 144 V N 0.321 120.219 119.914 -0.026 0.000 2.785 144 V HA 0.729 4.849 4.120 0.000 0.000 0.300 144 V C 0.858 176.916 176.094 -0.061 0.000 1.062 144 V CA 0.229 62.477 62.300 -0.087 0.000 1.029 144 V CB 0.872 32.722 31.823 0.046 0.000 1.024 144 V HN 1.870 nan 8.190 nan 0.000 0.477 145 S N 2.098 117.767 115.700 -0.053 0.000 2.632 145 S HA 0.159 4.629 4.470 0.000 0.000 0.254 145 S C 0.877 175.490 174.600 0.021 0.000 1.291 145 S CA 0.724 58.911 58.200 -0.022 0.000 0.974 145 S CB 0.345 63.543 63.200 -0.003 0.000 1.016 145 S HN 0.890 nan 8.310 nan 0.000 0.579 146 E N 0.432 120.646 120.200 0.023 0.000 2.122 146 E HA -0.091 4.259 4.350 0.000 0.000 0.190 146 E C 1.322 177.947 176.600 0.042 0.000 0.977 146 E CA 0.910 57.329 56.400 0.032 0.000 0.820 146 E CB -0.163 29.551 29.700 0.023 0.000 0.770 146 E HN 0.855 nan 8.360 nan 0.000 0.462 147 D N 0.205 120.631 120.400 0.044 0.000 2.392 147 D HA -0.202 4.438 4.640 0.000 0.000 0.228 147 D C 0.628 176.966 176.300 0.064 0.000 1.003 147 D CA 0.409 54.437 54.000 0.048 0.000 0.917 147 D CB -0.271 40.558 40.800 0.048 0.000 0.890 147 D HN 0.071 nan 8.370 nan 0.000 0.532 148 N N -0.858 117.891 118.700 0.082 0.000 2.863 148 N HA -0.153 4.587 4.740 0.000 0.000 0.245 148 N C -0.560 175.048 175.510 0.164 0.000 1.001 148 N CA 0.521 53.641 53.050 0.117 0.000 0.901 148 N CB -0.809 37.735 38.487 0.095 0.000 1.124 148 N HN 0.213 nan 8.380 nan 0.000 0.582 149 L N -0.030 121.291 121.223 0.164 0.000 3.218 149 L HA 0.533 4.873 4.340 0.000 0.000 0.279 149 L C 1.114 178.177 176.870 0.323 0.000 1.287 149 L CA 0.309 55.280 54.840 0.218 0.000 1.024 149 L CB 0.325 42.465 42.059 0.133 0.000 1.409 149 L HN 0.212 nan 8.230 nan 0.000 0.580 150 G N -1.234 107.759 108.800 0.322 0.000 2.672 150 G HA2 0.545 4.505 3.960 0.000 0.000 0.292 150 G HA3 0.545 4.505 3.960 0.000 0.000 0.292 150 G C -2.051 172.811 174.900 -0.063 0.000 1.375 150 G CA -0.363 44.872 45.100 0.225 0.000 0.890 150 G HN -0.147 nan 8.290 nan 0.000 0.476 151 F N 0.954 120.495 119.950 -0.682 0.000 2.507 151 F HA 0.684 5.211 4.527 0.000 0.000 0.328 151 F C -1.026 174.430 175.800 -0.573 0.000 1.136 151 F CA -1.097 56.303 58.000 -1.000 0.000 0.930 151 F CB 2.084 39.862 39.000 -2.036 0.000 1.166 151 F HN 0.386 nan 8.300 nan 0.000 0.436 152 L N 7.225 127.967 121.223 -0.800 0.000 2.298 152 L HA 0.601 4.941 4.340 0.000 0.000 0.284 152 L C -1.291 175.223 176.870 -0.593 0.000 1.013 152 L CA -0.303 54.207 54.840 -0.549 0.000 0.824 152 L CB 1.198 43.007 42.059 -0.418 0.000 1.221 152 L HN 0.668 nan 8.230 nan 0.000 0.418 153 M N 4.374 123.771 119.600 -0.339 0.000 2.404 153 M HA 0.436 4.916 4.480 0.000 0.000 0.338 153 M C -1.034 175.170 176.300 -0.160 0.000 1.150 153 M CA -0.576 54.666 55.300 -0.097 0.000 1.016 153 M CB 1.465 34.188 32.600 0.204 0.000 1.672 153 M HN 0.472 nan 8.290 nan 0.000 0.448 154 H N 1.679 120.848 119.070 0.166 0.000 2.511 154 H HA 0.367 4.923 4.556 0.000 0.000 0.328 154 H C 0.136 175.376 175.328 -0.147 0.000 1.044 154 H CA -0.255 55.812 56.048 0.032 0.000 1.212 154 H CB 1.583 31.293 29.762 -0.087 0.000 1.428 154 H HN 0.977 nan 8.280 nan 0.000 0.483 155 A N 4.193 127.027 122.820 0.023 0.000 2.462 155 A HA -0.155 4.165 4.320 0.000 0.000 0.294 155 A C -2.040 175.454 177.584 -0.150 0.000 1.461 155 A CA -0.043 51.952 52.037 -0.072 0.000 0.765 155 A CB -1.699 17.091 19.000 -0.349 0.000 1.071 155 A HN 0.435 nan 8.150 nan 0.000 0.401 156 P HA 0.400 nan 4.420 nan 0.000 0.272 156 P C 0.282 177.561 177.300 -0.037 0.000 1.223 156 P CA 0.544 63.530 63.100 -0.191 0.000 0.784 156 P CB 0.871 32.612 31.700 0.069 0.000 0.923 157 A N 2.581 125.277 122.820 -0.206 0.000 2.351 157 A HA 0.119 4.439 4.320 0.000 0.000 0.257 157 A C 1.050 178.578 177.584 -0.094 0.000 1.087 157 A CA -0.464 51.511 52.037 -0.103 0.000 0.798 157 A CB -0.619 18.273 19.000 -0.180 0.000 1.033 157 A HN 0.613 nan 8.150 nan 0.000 0.488 158 F N 1.089 120.859 119.950 -0.299 0.000 2.147 158 F HA -0.228 4.299 4.527 0.000 0.000 0.301 158 F C 1.692 177.266 175.800 -0.377 0.000 1.084 158 F CA 2.609 60.266 58.000 -0.572 0.000 1.268 158 F CB -0.217 38.602 39.000 -0.302 0.000 1.009 158 F HN 0.726 nan 8.300 nan 0.000 0.486 159 E N -0.494 119.547 120.200 -0.265 0.000 2.455 159 E HA -0.145 4.205 4.350 0.000 0.000 0.202 159 E C 2.098 178.591 176.600 -0.178 0.000 1.045 159 E CA 1.357 57.606 56.400 -0.251 0.000 0.872 159 E CB -0.856 28.783 29.700 -0.101 0.000 0.792 159 E HN 0.619 nan 8.360 nan 0.000 0.542 160 T N -2.677 111.808 114.554 -0.114 0.000 3.065 160 T HA 0.320 4.670 4.350 0.000 0.000 0.252 160 T C 1.050 175.919 174.700 0.281 0.000 1.099 160 T CA 0.094 62.320 62.100 0.209 0.000 1.063 160 T CB 0.040 69.116 68.868 0.347 0.000 0.948 160 T HN 0.122 nan 8.240 nan 0.000 0.506 161 A N 0.778 123.566 122.820 -0.052 0.000 2.546 161 A HA 0.618 4.938 4.320 0.000 0.000 0.243 161 A C 0.992 178.609 177.584 0.055 0.000 1.063 161 A CA 0.381 52.429 52.037 0.017 0.000 0.757 161 A CB -0.728 18.059 19.000 -0.356 0.000 0.991 161 A HN 1.204 nan 8.150 nan 0.000 0.503 162 G N 0.501 109.433 108.800 0.220 0.000 2.351 162 G HA2 0.420 4.380 3.960 0.000 0.000 0.279 162 G HA3 0.420 4.380 3.960 0.000 0.000 0.279 162 G C -0.682 174.373 174.900 0.260 0.000 1.297 162 G CA -0.099 45.092 45.100 0.152 0.000 0.886 162 G HN 0.912 nan 8.290 nan 0.000 0.493 163 T N 1.024 115.645 114.554 0.111 0.000 2.767 163 T HA 0.680 5.030 4.350 0.000 0.000 0.284 163 T C -1.059 173.664 174.700 0.038 0.000 0.973 163 T CA 0.157 62.356 62.100 0.166 0.000 0.996 163 T CB 0.784 69.704 68.868 0.086 0.000 0.927 163 T HN 0.369 nan 8.240 nan 0.000 0.456 164 Y N 1.653 122.060 120.300 0.178 0.000 2.650 164 Y HA 0.808 5.358 4.550 0.000 0.000 0.331 164 Y C -0.361 175.671 175.900 0.219 0.000 1.082 164 Y CA -1.681 56.522 58.100 0.171 0.000 1.171 164 Y CB 1.123 39.676 38.460 0.156 0.000 1.326 164 Y HN 0.358 nan 8.280 nan 0.000 0.513 165 L N 1.299 122.731 121.223 0.349 0.000 2.516 165 L HA 0.453 4.793 4.340 0.000 0.000 0.267 165 L C -0.933 175.940 176.870 0.004 0.000 0.957 165 L CA -0.710 54.231 54.840 0.169 0.000 0.860 165 L CB 1.815 43.871 42.059 -0.006 0.000 1.265 165 L HN 0.656 nan 8.230 nan 0.000 0.403 166 R N 4.576 124.931 120.500 -0.242 0.000 2.312 166 R HA 0.677 5.017 4.340 0.000 0.000 0.311 166 R C -1.663 174.365 176.300 -0.454 0.000 1.004 166 R CA -0.545 55.044 56.100 -0.851 0.000 0.902 166 R CB 1.009 30.681 30.300 -1.047 0.000 1.073 166 R HN 0.750 nan 8.270 nan 0.000 0.457 167 L N 5.582 126.557 121.223 -0.412 0.000 2.349 167 L HA 0.478 4.818 4.340 0.000 0.000 0.278 167 L C -1.459 175.289 176.870 -0.204 0.000 0.996 167 L CA -0.849 53.852 54.840 -0.231 0.000 0.825 167 L CB 1.885 43.904 42.059 -0.066 0.000 1.243 167 L HN 0.429 nan 8.230 nan 0.000 0.412 168 V N 5.024 124.819 119.914 -0.199 0.000 2.495 168 V HA 0.536 4.656 4.120 0.000 0.000 0.298 168 V C -0.505 175.506 176.094 -0.139 0.000 1.031 168 V CA -0.679 61.556 62.300 -0.107 0.000 0.871 168 V CB 1.872 33.668 31.823 -0.046 0.000 0.988 168 V HN 0.679 nan 8.190 nan 0.000 0.432 169 K N 4.972 125.374 120.400 0.003 0.000 2.581 169 K HA 0.533 4.853 4.320 0.000 0.000 0.249 169 K C -1.831 174.884 176.600 0.192 0.000 0.966 169 K CA -0.640 55.668 56.287 0.036 0.000 0.811 169 K CB 1.516 34.009 32.500 -0.012 0.000 1.223 169 K HN 0.494 nan 8.250 nan 0.000 0.438 170 I N 4.992 125.766 120.570 0.339 0.000 2.330 170 I HA 0.201 4.371 4.170 0.000 0.000 0.289 170 I C 0.809 177.073 176.117 0.244 0.000 1.001 170 I CA -0.192 61.263 61.300 0.259 0.000 1.193 170 I CB 0.180 38.249 38.000 0.114 0.000 1.345 170 I HN 0.868 nan 8.210 nan 0.000 0.461 171 N N 5.104 123.933 118.700 0.214 0.000 2.394 171 N HA -0.300 4.440 4.740 0.000 0.000 0.164 171 N C 0.481 176.083 175.510 0.153 0.000 0.420 171 N CA 2.185 55.343 53.050 0.180 0.000 1.547 171 N CB -0.474 38.124 38.487 0.184 0.000 1.343 171 N HN 0.634 nan 8.380 nan 0.000 0.403 172 D N -0.765 119.731 120.400 0.161 0.000 2.469 172 D HA 0.113 4.753 4.640 0.000 0.000 0.213 172 D C -0.145 176.244 176.300 0.148 0.000 1.135 172 D CA -0.264 53.812 54.000 0.125 0.000 0.834 172 D CB 0.105 40.964 40.800 0.099 0.000 1.009 172 D HN 0.351 nan 8.370 nan 0.000 0.507 173 W N 3.336 124.641 121.300 0.009 0.000 2.322 173 W HA 0.301 4.960 4.660 -0.000 0.000 0.307 173 W C -0.042 176.468 176.519 -0.015 0.000 1.220 173 W CA -0.353 56.988 57.345 -0.007 0.000 1.210 173 W CB 0.727 30.178 29.460 -0.015 0.000 1.223 173 W HN -0.254 nan 8.180 nan 0.000 0.511 174 T N 3.128 117.247 114.554 -0.724 0.000 2.863 174 T HA 0.422 4.772 4.350 0.000 0.000 0.285 174 T C -1.131 172.950 174.700 -1.032 0.000 1.009 174 T CA -0.927 60.720 62.100 -0.755 0.000 0.989 174 T CB 1.890 70.537 68.868 -0.368 0.000 1.004 174 T HN 0.571 nan 8.240 nan 0.000 0.455 175 E N 3.328 122.994 120.200 -0.889 0.000 2.279 175 E HA 0.375 4.725 4.350 0.000 0.000 0.252 175 E C -1.120 175.260 176.600 -0.366 0.000 0.894 175 E CA -0.652 55.367 56.400 -0.636 0.000 0.785 175 E CB 1.153 30.476 29.700 -0.628 0.000 1.237 175 E HN 0.718 nan 8.360 nan 0.000 0.418 176 I N 3.421 123.819 120.570 -0.287 0.000 2.353 176 I HA 0.229 4.399 4.170 0.000 0.000 0.293 176 I C -0.007 176.006 176.117 -0.173 0.000 0.992 176 I CA -0.172 60.989 61.300 -0.232 0.000 1.268 176 I CB 1.779 39.639 38.000 -0.234 0.000 1.387 176 I HN 0.379 nan 8.210 nan 0.000 0.478 177 T N 5.569 120.030 114.554 -0.154 0.000 2.885 177 T HA 0.375 4.725 4.350 0.000 0.000 0.285 177 T C -0.617 174.027 174.700 -0.093 0.000 1.019 177 T CA -0.656 61.371 62.100 -0.122 0.000 1.010 177 T CB 1.987 70.789 68.868 -0.110 0.000 1.022 177 T HN 0.495 nan 8.240 nan 0.000 0.466 178 Q N 1.220 120.922 119.800 -0.164 0.000 2.337 178 Q HA 0.639 4.979 4.340 0.000 0.000 0.266 178 Q C -1.720 174.150 176.000 -0.217 0.000 1.023 178 Q CA -0.683 55.082 55.803 -0.062 0.000 0.829 178 Q CB 1.127 29.844 28.738 -0.035 0.000 1.306 178 Q HN 0.550 nan 8.270 nan 0.000 0.449 179 F N 2.737 122.827 119.950 0.234 0.000 2.556 179 F HA 0.527 5.054 4.527 0.000 0.000 0.314 179 F C -0.346 175.623 175.800 0.281 0.000 1.106 179 F CA -0.645 57.526 58.000 0.285 0.000 0.911 179 F CB 1.361 40.538 39.000 0.295 0.000 1.190 179 F HN 0.335 nan 8.300 nan 0.000 0.448 180 I N 4.428 125.250 120.570 0.419 0.000 2.362 180 I HA 0.354 4.524 4.170 0.000 0.000 0.289 180 I C -1.297 175.003 176.117 0.303 0.000 0.994 180 I CA -0.842 60.675 61.300 0.361 0.000 1.158 180 I CB 1.786 40.000 38.000 0.356 0.000 1.315 180 I HN 0.353 nan 8.210 nan 0.000 0.451 181 L N 7.735 129.126 121.223 0.280 0.000 2.298 181 L HA 0.508 4.848 4.340 0.000 0.000 0.284 181 L C -0.602 176.375 176.870 0.177 0.000 1.013 181 L CA 0.156 55.090 54.840 0.156 0.000 0.824 181 L CB 1.127 43.269 42.059 0.139 0.000 1.221 181 L HN 0.516 nan 8.230 nan 0.000 0.418 182 E N 3.508 123.753 120.200 0.075 0.000 2.244 182 E HA 0.463 4.813 4.350 0.000 0.000 0.266 182 E C -0.995 175.698 176.600 0.154 0.000 0.914 182 E CA -0.790 55.716 56.400 0.177 0.000 0.794 182 E CB 1.592 31.398 29.700 0.178 0.000 1.210 182 E HN 0.639 nan 8.360 nan 0.000 0.414 183 H N 0.412 119.547 119.070 0.108 0.000 2.630 183 H HA 0.439 4.995 4.556 0.000 0.000 0.343 183 H C 0.324 175.707 175.328 0.092 0.000 1.232 183 H CA -0.683 55.430 56.048 0.108 0.000 1.294 183 H CB 1.941 31.852 29.762 0.248 0.000 1.746 183 H HN 0.340 nan 8.280 nan 0.000 0.593 184 R N -0.426 120.172 120.500 0.163 0.000 2.612 184 R HA 0.268 4.608 4.340 0.000 0.000 0.260 184 R C -0.236 176.101 176.300 0.062 0.000 0.943 184 R CA 0.162 56.315 56.100 0.088 0.000 1.036 184 R CB 0.927 31.241 30.300 0.022 0.000 1.520 184 R HN 0.594 nan 8.270 nan 0.000 0.563 185 A N 0.905 123.768 122.820 0.072 0.000 2.351 185 A HA 0.203 4.523 4.320 0.000 0.000 0.257 185 A C 0.331 177.906 177.584 -0.015 0.000 1.087 185 A CA -0.181 51.877 52.037 0.035 0.000 0.798 185 A CB 0.569 19.601 19.000 0.052 0.000 1.033 185 A HN 0.280 nan 8.150 nan 0.000 0.488 186 K N 0.642 121.020 120.400 -0.038 0.000 2.147 186 K HA -0.017 4.303 4.320 0.000 0.000 0.205 186 K C 0.934 177.458 176.600 -0.126 0.000 1.049 186 K CA 1.316 57.552 56.287 -0.086 0.000 0.936 186 K CB -0.003 32.461 32.500 -0.060 0.000 0.722 186 K HN 0.789 nan 8.250 nan 0.000 0.446 187 G N -0.536 108.216 108.800 -0.079 0.000 2.619 187 G HA2 0.326 4.286 3.960 0.000 0.000 0.296 187 G HA3 0.326 4.286 3.960 0.000 0.000 0.296 187 G C -0.956 173.925 174.900 -0.030 0.000 1.334 187 G CA -0.676 44.373 45.100 -0.086 0.000 0.934 187 G HN -0.059 nan 8.290 nan 0.000 0.476 188 S N -0.946 114.740 115.700 -0.023 0.000 2.576 188 S HA 0.157 4.627 4.470 0.000 0.000 0.272 188 S C 0.990 175.589 174.600 -0.001 0.000 1.352 188 S CA -0.277 57.936 58.200 0.022 0.000 1.021 188 S CB 0.835 64.035 63.200 0.001 0.000 0.887 188 S HN 0.943 nan 8.310 nan 0.000 0.542 189 c N 2.648 121.258 118.600 0.017 0.000 2.665 189 c HA 0.085 4.655 4.570 0.000 0.000 0.416 189 c C 2.165 176.202 174.090 -0.089 0.000 1.305 189 c CA -0.159 56.171 56.329 0.003 0.000 1.903 189 c CB -0.450 42.090 42.510 0.051 0.000 2.704 189 c HN 1.094 nan 8.230 nan 0.000 0.629 190 K N 2.609 122.896 120.400 -0.187 0.000 2.077 190 K HA -0.218 4.102 4.320 0.000 0.000 0.213 190 K C 1.057 177.408 176.600 -0.417 0.000 1.051 190 K CA 2.601 58.640 56.287 -0.413 0.000 0.929 190 K CB -0.365 31.664 32.500 -0.784 0.000 0.715 190 K HN 0.905 nan 8.250 nan 0.000 0.451 191 Y N -0.113 120.167 120.300 -0.033 0.000 2.457 191 Y HA 0.410 4.960 4.550 0.000 0.000 0.263 191 Y C 0.631 176.424 175.900 -0.179 0.000 1.164 191 Y CA -0.466 57.578 58.100 -0.095 0.000 1.274 191 Y CB 0.001 38.408 38.460 -0.089 0.000 1.097 191 Y HN 0.052 nan 8.280 nan 0.000 0.523 192 A N 1.843 124.617 122.820 -0.078 0.000 2.587 192 A HA 0.092 4.412 4.320 0.000 0.000 0.235 192 A C 0.049 177.528 177.584 -0.174 0.000 1.044 192 A CA 0.023 51.957 52.037 -0.172 0.000 0.754 192 A CB -0.181 18.728 19.000 -0.152 0.000 0.968 192 A HN 0.432 nan 8.150 nan 0.000 0.509 193 L N 4.232 125.301 121.223 -0.257 0.000 2.283 193 L HA 0.255 4.595 4.340 0.000 0.000 0.287 193 L C -2.114 174.622 176.870 -0.223 0.000 1.073 193 L CA -1.710 53.017 54.840 -0.188 0.000 0.822 193 L CB 0.423 42.420 42.059 -0.103 0.000 1.186 193 L HN 0.466 nan 8.230 nan 0.000 0.436 194 P HA -0.013 nan 4.420 nan 0.000 0.258 194 P C -0.313 176.951 177.300 -0.060 0.000 1.187 194 P CA 0.210 63.255 63.100 -0.092 0.000 0.767 194 P CB 0.440 32.114 31.700 -0.044 0.000 0.770 195 L N 5.535 126.702 121.223 -0.092 0.000 2.305 195 L HA 0.333 4.673 4.340 0.000 0.000 0.281 195 L C 0.159 177.027 176.870 -0.004 0.000 1.085 195 L CA -0.335 54.479 54.840 -0.043 0.000 0.813 195 L CB 0.317 42.294 42.059 -0.138 0.000 1.157 195 L HN 0.378 nan 8.230 nan 0.000 0.436 196 R N 6.695 127.231 120.500 0.062 0.000 2.467 196 R HA 0.512 4.852 4.340 0.000 0.000 0.299 196 R C -1.222 175.110 176.300 0.054 0.000 1.120 196 R CA -0.477 55.654 56.100 0.052 0.000 0.940 196 R CB 1.528 31.873 30.300 0.075 0.000 1.161 196 R HN 0.569 nan 8.270 nan 0.000 0.506 197 I N 3.509 124.028 120.570 -0.085 0.000 2.441 197 I HA 0.414 4.584 4.170 0.000 0.000 0.295 197 I C -1.944 174.099 176.117 -0.123 0.000 0.994 197 I CA -2.407 58.722 61.300 -0.285 0.000 1.144 197 I CB 1.818 39.518 38.000 -0.499 0.000 1.314 197 I HN 0.208 nan 8.210 nan 0.000 0.445 198 P HA 0.260 nan 4.420 nan 0.000 0.274 198 P C -2.215 175.079 177.300 -0.010 0.000 1.231 198 P CA -1.208 61.902 63.100 0.016 0.000 0.790 198 P CB 0.201 31.956 31.700 0.092 0.000 0.951 199 P HA -0.145 nan 4.420 nan 0.000 0.219 199 P C 1.282 178.590 177.300 0.014 0.000 1.150 199 P CA 1.275 64.377 63.100 0.003 0.000 0.814 199 P CB -0.134 31.570 31.700 0.006 0.000 0.787 200 S N -0.409 115.307 115.700 0.027 0.000 2.447 200 S HA -0.085 4.385 4.470 0.000 0.000 0.233 200 S C 2.061 176.693 174.600 0.054 0.000 1.006 200 S CA 0.975 59.196 58.200 0.035 0.000 0.957 200 S CB -1.311 61.915 63.200 0.042 0.000 0.773 200 S HN 0.106 nan 8.310 nan 0.000 0.507 201 A N 0.346 123.207 122.820 0.067 0.000 1.972 201 A HA 0.002 4.322 4.320 0.000 0.000 0.219 201 A C 1.493 179.133 177.584 0.095 0.000 1.169 201 A CA 0.892 52.993 52.037 0.108 0.000 0.635 201 A CB -1.197 17.831 19.000 0.047 0.000 0.810 201 A HN 0.630 nan 8.150 nan 0.000 0.446 202 c N 2.409 121.043 118.600 0.057 0.000 2.459 202 c HA 0.480 5.050 4.570 0.000 0.000 0.358 202 c C 0.528 174.667 174.090 0.081 0.000 1.162 202 c CA -1.061 55.319 56.329 0.085 0.000 1.559 202 c CB -2.570 39.974 42.510 0.057 0.000 2.132 202 c HN 0.430 nan 8.230 nan 0.000 0.536 203 L N 5.657 126.944 121.223 0.105 0.000 2.439 203 L HA 0.285 4.625 4.340 0.000 0.000 0.269 203 L C 0.998 177.900 176.870 0.054 0.000 1.179 203 L CA 0.156 54.978 54.840 -0.029 0.000 0.828 203 L CB 0.598 42.461 42.059 -0.326 0.000 1.106 203 L HN 0.707 nan 8.230 nan 0.000 0.467 204 S N 1.577 117.228 115.700 -0.082 0.000 2.672 204 S HA 0.393 4.863 4.470 0.000 0.000 0.276 204 S C -1.978 172.527 174.600 -0.158 0.000 1.207 204 S CA -1.299 56.834 58.200 -0.112 0.000 1.002 204 S CB 1.647 64.769 63.200 -0.129 0.000 0.998 204 S HN 0.368 nan 8.310 nan 0.000 0.542 205 P HA -0.125 nan 4.420 nan 0.000 0.215 205 P C 1.353 178.591 177.300 -0.104 0.000 1.157 205 P CA 1.383 64.210 63.100 -0.455 0.000 0.874 205 P CB -0.039 31.272 31.700 -0.649 0.000 0.790 206 Q N -0.390 119.334 119.800 -0.126 0.000 2.061 206 Q HA -0.172 4.168 4.340 0.000 0.000 0.204 206 Q C 2.311 178.277 176.000 -0.057 0.000 0.984 206 Q CA 2.150 57.910 55.803 -0.071 0.000 0.846 206 Q CB -1.545 27.148 28.738 -0.076 0.000 0.902 206 Q HN 0.157 nan 8.270 nan 0.000 0.421 207 A N -0.072 122.676 122.820 -0.119 0.000 1.884 207 A HA -0.277 4.043 4.320 0.000 0.000 0.219 207 A C 1.910 179.400 177.584 -0.155 0.000 1.197 207 A CA 1.920 53.845 52.037 -0.187 0.000 0.637 207 A CB -1.152 17.646 19.000 -0.338 0.000 0.827 207 A HN 0.501 nan 8.150 nan 0.000 0.450 208 Y N -0.901 119.424 120.300 0.041 0.000 2.109 208 Y HA -0.236 4.314 4.550 0.000 0.000 0.285 208 Y C 2.823 178.748 175.900 0.042 0.000 1.131 208 Y CA 1.506 59.647 58.100 0.067 0.000 1.121 208 Y CB -0.398 38.131 38.460 0.115 0.000 0.987 208 Y HN 0.362 nan 8.280 nan 0.000 0.495 209 Q N 0.806 120.720 119.800 0.190 0.000 2.173 209 Q HA -0.333 4.007 4.340 0.000 0.000 0.208 209 Q C 1.947 177.987 176.000 0.068 0.000 0.989 209 Q CA 2.194 58.058 55.803 0.102 0.000 0.872 209 Q CB -0.183 28.587 28.738 0.054 0.000 0.909 209 Q HN 0.489 nan 8.270 nan 0.000 0.420 210 Q N -0.714 119.114 119.800 0.046 0.000 2.187 210 Q HA 0.137 4.477 4.340 0.000 0.000 0.199 210 Q C -0.153 175.867 176.000 0.032 0.000 0.957 210 Q CA 1.127 56.944 55.803 0.023 0.000 0.857 210 Q CB 0.270 29.006 28.738 -0.003 0.000 0.929 210 Q HN 0.501 nan 8.270 nan 0.000 0.453 211 G N -1.141 107.688 108.800 0.049 0.000 3.101 211 G HA2 0.158 4.118 3.960 0.000 0.000 0.672 211 G HA3 0.158 4.118 3.960 0.000 0.000 0.672 211 G C -1.495 173.426 174.900 0.036 0.000 1.331 211 G CA -0.472 44.663 45.100 0.059 0.000 0.925 211 G HN 0.244 nan 8.290 nan 0.000 0.596 212 V N 1.403 121.359 119.914 0.069 0.000 2.733 212 V HA 0.843 4.963 4.120 0.000 0.000 0.306 212 V C 0.505 176.651 176.094 0.086 0.000 1.084 212 V CA -0.298 62.031 62.300 0.048 0.000 0.905 212 V CB 1.957 33.788 31.823 0.012 0.000 1.010 212 V HN 1.553 nan 8.190 nan 0.000 0.424 213 T N -0.093 114.498 114.554 0.062 0.000 2.875 213 T HA 0.422 4.772 4.350 0.000 0.000 0.284 213 T C 1.263 176.026 174.700 0.105 0.000 0.995 213 T CA -0.022 62.124 62.100 0.077 0.000 1.060 213 T CB 1.599 70.483 68.868 0.026 0.000 0.967 213 T HN 1.027 nan 8.240 nan 0.000 0.476 214 V N -0.242 119.757 119.914 0.142 0.000 2.794 214 V HA -0.135 3.985 4.120 0.000 0.000 0.260 214 V C 1.286 177.445 176.094 0.109 0.000 1.103 214 V CA 1.765 64.139 62.300 0.124 0.000 1.125 214 V CB -1.168 30.723 31.823 0.112 0.000 0.702 214 V HN 0.831 nan 8.190 nan 0.000 0.494 215 D N 1.396 121.867 120.400 0.118 0.000 2.201 215 D HA -0.041 4.599 4.640 0.000 0.000 0.209 215 D C 2.480 178.812 176.300 0.053 0.000 0.961 215 D CA 1.474 55.525 54.000 0.084 0.000 0.861 215 D CB -0.329 40.525 40.800 0.089 0.000 0.997 215 D HN 0.661 nan 8.370 nan 0.000 0.486 216 S N 1.276 117.003 115.700 0.045 0.000 2.387 216 S HA -0.220 4.250 4.470 0.000 0.000 0.230 216 S C 2.029 176.654 174.600 0.042 0.000 1.035 216 S CA 1.209 59.428 58.200 0.032 0.000 1.014 216 S CB -0.955 62.258 63.200 0.021 0.000 0.836 216 S HN 0.564 nan 8.310 nan 0.000 0.466 217 I N -2.298 118.308 120.570 0.060 0.000 3.684 217 I HA 0.527 4.697 4.170 0.000 0.000 0.304 217 I C 1.456 177.622 176.117 0.080 0.000 1.278 217 I CA 0.243 61.592 61.300 0.081 0.000 1.272 217 I CB -0.631 37.433 38.000 0.108 0.000 1.029 217 I HN 0.408 nan 8.210 nan 0.000 0.458 218 G N 1.578 110.410 108.800 0.054 0.000 2.143 218 G HA2 -0.258 3.702 3.960 0.000 0.000 0.249 218 G HA3 -0.258 3.702 3.960 0.000 0.000 0.249 218 G C 0.194 175.098 174.900 0.007 0.000 0.981 218 G CA 0.060 45.177 45.100 0.028 0.000 0.665 218 G HN 0.407 nan 8.290 nan 0.000 0.528 219 M N -0.230 119.389 119.600 0.032 0.000 2.245 219 M HA 0.462 4.942 4.480 0.000 0.000 0.344 219 M C 0.107 176.428 176.300 0.035 0.000 1.170 219 M CA 0.359 55.676 55.300 0.029 0.000 1.135 219 M CB 0.668 33.297 32.600 0.047 0.000 1.574 219 M HN 0.125 nan 8.290 nan 0.000 0.452 220 L N 5.103 126.354 121.223 0.047 0.000 2.354 220 L HA 0.600 4.940 4.340 0.000 0.000 0.264 220 L C -2.325 174.591 176.870 0.078 0.000 1.008 220 L CA -1.806 53.064 54.840 0.050 0.000 0.819 220 L CB 1.992 44.066 42.059 0.025 0.000 1.339 220 L HN 0.388 nan 8.230 nan 0.000 0.420 221 P HA 0.358 nan 4.420 nan 0.000 0.276 221 P C -0.806 176.498 177.300 0.007 0.000 1.235 221 P CA -0.303 62.822 63.100 0.043 0.000 0.772 221 P CB 0.845 32.577 31.700 0.052 0.000 0.871 222 R N 2.055 122.586 120.500 0.050 0.000 3.236 222 R HA 0.544 4.885 4.340 0.000 0.000 0.234 222 R C 0.347 176.605 176.300 -0.069 0.000 1.541 222 R CA -1.078 55.006 56.100 -0.027 0.000 1.038 222 R CB -0.389 30.025 30.300 0.190 0.000 1.587 222 R HN 0.270 nan 8.270 nan 0.000 0.515 223 F N 1.147 121.109 119.950 0.020 0.000 2.456 223 F HA 0.265 4.792 4.527 0.000 0.000 0.306 223 F C 1.544 177.369 175.800 0.041 0.000 1.278 223 F CA -0.532 57.472 58.000 0.006 0.000 1.264 223 F CB -0.098 38.887 39.000 -0.025 0.000 1.253 223 F HN 0.309 nan 8.300 nan 0.000 0.554 224 I N -1.371 119.338 120.570 0.231 0.000 2.713 224 I HA 0.315 4.485 4.170 0.000 0.000 0.300 224 I C -2.115 174.090 176.117 0.148 0.000 1.009 224 I CA -1.943 59.440 61.300 0.138 0.000 1.305 224 I CB 0.576 38.624 38.000 0.079 0.000 1.430 224 I HN 0.265 nan 8.210 nan 0.000 0.546 225 P HA -0.323 nan 4.420 nan 0.000 0.222 225 P C 1.178 178.526 177.300 0.080 0.000 1.147 225 P CA 2.349 65.523 63.100 0.123 0.000 0.958 225 P CB -0.129 31.638 31.700 0.111 0.000 0.788 226 E N -1.392 118.841 120.200 0.055 0.000 2.106 226 E HA -0.178 4.172 4.350 0.000 0.000 0.192 226 E C 1.726 178.321 176.600 -0.008 0.000 0.984 226 E CA 1.265 57.678 56.400 0.022 0.000 0.806 226 E CB -1.684 28.027 29.700 0.019 0.000 0.750 226 E HN 0.260 nan 8.360 nan 0.000 0.458 227 N N 1.005 119.710 118.700 0.008 0.000 2.120 227 N HA -0.166 4.574 4.740 0.000 0.000 0.188 227 N C 1.817 177.212 175.510 -0.192 0.000 1.024 227 N CA 1.563 54.579 53.050 -0.056 0.000 0.852 227 N CB -0.310 38.229 38.487 0.087 0.000 1.003 227 N HN 0.224 nan 8.380 nan 0.000 0.424 228 Q N 1.063 120.822 119.800 -0.068 0.000 2.083 228 Q HA 0.082 4.422 4.340 0.000 0.000 0.198 228 Q C 1.727 177.641 176.000 -0.143 0.000 0.969 228 Q CA 1.364 57.092 55.803 -0.124 0.000 0.838 228 Q CB -0.113 28.663 28.738 0.062 0.000 0.900 228 Q HN 0.200 nan 8.270 nan 0.000 0.436 229 R N -0.826 119.637 120.500 -0.060 0.000 2.211 229 R HA -0.124 4.216 4.340 0.000 0.000 0.240 229 R C 1.835 178.105 176.300 -0.049 0.000 1.144 229 R CA 1.541 57.619 56.100 -0.036 0.000 0.992 229 R CB -0.220 30.076 30.300 -0.007 0.000 0.869 229 R HN 0.286 nan 8.270 nan 0.000 0.462 230 T N -0.506 113.983 114.554 -0.109 0.000 3.004 230 T HA -0.010 4.340 4.350 0.000 0.000 0.243 230 T C 1.839 176.438 174.700 -0.169 0.000 1.020 230 T CA 0.815 62.842 62.100 -0.121 0.000 1.145 230 T CB 0.154 68.945 68.868 -0.129 0.000 0.876 230 T HN 0.172 nan 8.240 nan 0.000 0.449 231 V N 1.388 121.117 119.914 -0.308 0.000 2.469 231 V HA 0.015 4.135 4.120 0.000 0.000 0.251 231 V C 2.581 178.569 176.094 -0.177 0.000 1.064 231 V CA 1.739 63.825 62.300 -0.356 0.000 1.066 231 V CB -1.695 29.681 31.823 -0.745 0.000 0.667 231 V HN 0.417 nan 8.190 nan 0.000 0.461 232 A N 0.734 123.448 122.820 -0.175 0.000 2.194 232 A HA -0.028 4.292 4.320 0.000 0.000 0.220 232 A C 2.104 179.664 177.584 -0.039 0.000 1.162 232 A CA 2.326 54.297 52.037 -0.110 0.000 0.674 232 A CB -0.765 18.195 19.000 -0.066 0.000 0.789 232 A HN 1.500 nan 8.150 nan 0.000 0.470 233 V N -5.340 114.541 119.914 -0.054 0.000 3.432 233 V HA 0.209 4.329 4.120 0.000 0.000 0.298 233 V C 1.569 177.672 176.094 0.015 0.000 1.464 233 V CA 0.404 62.672 62.300 -0.053 0.000 1.046 233 V CB -1.218 30.562 31.823 -0.070 0.000 0.887 233 V HN 0.374 nan 8.190 nan 0.000 0.441 234 Y N 2.922 123.166 120.300 -0.094 0.000 2.089 234 Y HA -0.160 4.390 4.550 0.000 0.000 0.282 234 Y C 2.620 178.485 175.900 -0.058 0.000 1.139 234 Y CA 2.285 60.339 58.100 -0.077 0.000 1.123 234 Y CB -0.665 37.735 38.460 -0.100 0.000 0.980 234 Y HN 0.295 nan 8.280 nan 0.000 0.493 235 S N 0.934 116.492 115.700 -0.238 0.000 2.380 235 S HA -0.211 4.259 4.470 0.000 0.000 0.229 235 S C 1.999 176.447 174.600 -0.253 0.000 1.043 235 S CA 1.604 59.629 58.200 -0.292 0.000 1.038 235 S CB -0.569 62.567 63.200 -0.105 0.000 0.872 235 S HN 0.384 nan 8.310 nan 0.000 0.456 236 L N 1.491 122.597 121.223 -0.195 0.000 2.005 236 L HA -0.015 4.325 4.340 0.000 0.000 0.207 236 L C 2.411 179.208 176.870 -0.121 0.000 1.072 236 L CA 1.565 56.288 54.840 -0.195 0.000 0.744 236 L CB -1.283 40.579 42.059 -0.327 0.000 0.895 236 L HN 0.310 nan 8.230 nan 0.000 0.433 237 K N -0.021 120.347 120.400 -0.052 0.000 2.103 237 K HA -0.147 4.173 4.320 0.000 0.000 0.207 237 K C 2.016 178.503 176.600 -0.188 0.000 1.048 237 K CA 0.949 57.179 56.287 -0.096 0.000 0.930 237 K CB -0.207 32.264 32.500 -0.049 0.000 0.716 237 K HN 0.225 nan 8.250 nan 0.000 0.444 238 I N 1.199 121.599 120.570 -0.283 0.000 2.264 238 I HA -0.193 3.977 4.170 0.000 0.000 0.248 238 I C 2.091 178.083 176.117 -0.208 0.000 1.111 238 I CA 1.074 62.188 61.300 -0.311 0.000 1.382 238 I CB -1.103 36.571 38.000 -0.544 0.000 1.060 238 I HN 0.023 nan 8.210 nan 0.000 0.418 239 A N -0.006 122.691 122.820 -0.204 0.000 2.259 239 A HA 0.370 4.690 4.320 0.000 0.000 0.208 239 A C 1.476 178.905 177.584 -0.257 0.000 1.201 239 A CA 0.613 52.568 52.037 -0.136 0.000 0.824 239 A CB -0.775 18.189 19.000 -0.060 0.000 0.838 239 A HN 0.551 nan 8.150 nan 0.000 0.485 240 G N -1.226 107.385 108.800 -0.315 0.000 2.462 240 G HA2 -0.221 3.739 3.960 0.000 0.000 0.283 240 G HA3 -0.221 3.739 3.960 0.000 0.000 0.283 240 G C -0.437 173.927 174.900 -0.893 0.000 1.043 240 G CA 0.270 45.112 45.100 -0.429 0.000 1.300 240 G HN 1.097 nan 8.290 nan 0.000 0.518 241 W N 3.404 124.155 121.300 -0.915 0.000 2.666 241 W HA 0.714 5.374 4.660 -0.000 0.000 0.334 241 W C -0.035 176.128 176.519 -0.594 0.000 1.051 241 W CA -1.430 55.372 57.345 -0.906 0.000 1.224 241 W CB 1.073 30.209 29.460 -0.541 0.000 1.405 241 W HN 0.360 nan 8.180 nan 0.000 0.513 242 H N 4.722 123.418 119.070 -0.623 0.000 2.914 242 H HA 0.495 5.051 4.556 0.000 0.000 0.264 242 H C 0.341 174.918 175.328 -1.251 0.000 1.433 242 H CA 0.132 55.785 56.048 -0.658 0.000 1.342 242 H CB -0.028 29.520 29.762 -0.356 0.000 1.582 242 H HN 0.615 nan 8.280 nan 0.000 0.525 243 G N 2.801 110.808 108.800 -1.322 0.000 2.660 243 G HA2 0.418 4.378 3.960 0.000 0.000 0.290 243 G HA3 0.418 4.378 3.960 0.000 0.000 0.290 243 G C -3.096 171.385 174.900 -0.699 0.000 1.432 243 G CA -1.194 42.956 45.100 -1.582 0.000 0.807 243 G HN 0.132 nan 8.290 nan 0.000 0.485 244 P HA 0.581 nan 4.420 nan 0.000 0.284 244 P C -0.787 176.414 177.300 -0.164 0.000 1.292 244 P CA -0.547 62.423 63.100 -0.215 0.000 0.800 244 P CB 1.064 32.787 31.700 0.037 0.000 1.188 245 K N -0.895 119.475 120.400 -0.051 0.000 2.548 245 K HA 0.673 4.993 4.320 0.000 0.000 0.282 245 K C -1.081 175.504 176.600 -0.026 0.000 1.006 245 K CA -1.119 55.129 56.287 -0.064 0.000 0.892 245 K CB 1.715 34.159 32.500 -0.093 0.000 1.499 245 K HN 0.442 nan 8.250 nan 0.000 0.433 246 A N 2.757 125.543 122.820 -0.058 0.000 2.591 246 A HA 0.101 4.421 4.320 0.000 0.000 0.244 246 A C -1.893 175.639 177.584 -0.087 0.000 1.031 246 A CA -0.163 51.836 52.037 -0.063 0.000 0.767 246 A CB -0.896 18.052 19.000 -0.087 0.000 0.942 246 A HN 0.362 nan 8.150 nan 0.000 0.514 247 P HA 0.291 nan 4.420 nan 0.000 0.281 247 P C -0.840 176.431 177.300 -0.047 0.000 1.249 247 P CA -0.204 62.886 63.100 -0.015 0.000 0.810 247 P CB 0.502 32.210 31.700 0.013 0.000 1.008 248 Y N 0.361 120.669 120.300 0.013 0.000 2.357 248 Y HA 0.239 4.789 4.550 0.000 0.000 0.340 248 Y C 1.793 177.699 175.900 0.010 0.000 1.260 248 Y CA 0.753 58.858 58.100 0.010 0.000 1.425 248 Y CB 0.509 38.965 38.460 -0.007 0.000 1.326 248 Y HN 0.393 nan 8.280 nan 0.000 0.580 249 T N -2.296 112.373 114.554 0.192 0.000 2.807 249 T HA 0.633 4.983 4.350 0.000 0.000 0.277 249 T C -0.525 174.274 174.700 0.165 0.000 1.006 249 T CA -1.214 60.972 62.100 0.143 0.000 1.006 249 T CB 1.238 70.175 68.868 0.116 0.000 1.274 249 T HN 0.426 nan 8.240 nan 0.000 0.569 250 S N 1.164 116.986 115.700 0.203 0.000 2.578 250 S HA 0.741 5.211 4.470 0.000 0.000 0.283 250 S C -0.115 174.686 174.600 0.335 0.000 1.195 250 S CA -0.846 57.532 58.200 0.298 0.000 1.050 250 S CB 1.109 64.572 63.200 0.439 0.000 1.012 250 S HN 1.044 nan 8.310 nan 0.000 0.511 251 T N -0.319 114.458 114.554 0.371 0.000 2.893 251 T HA 0.523 4.873 4.350 0.000 0.000 0.293 251 T C -0.417 174.422 174.700 0.231 0.000 1.027 251 T CA -0.791 61.503 62.100 0.323 0.000 0.988 251 T CB 0.701 69.697 68.868 0.214 0.000 1.043 251 T HN 0.495 nan 8.240 nan 0.000 0.461 252 L N 3.090 124.332 121.223 0.031 0.000 2.513 252 L HA 0.292 4.632 4.340 0.000 0.000 0.272 252 L C -0.101 176.616 176.870 -0.255 0.000 1.187 252 L CA -0.441 54.084 54.840 -0.525 0.000 0.895 252 L CB 0.239 42.054 42.059 -0.406 0.000 1.147 252 L HN 0.616 nan 8.230 nan 0.000 0.483 253 L N 6.407 127.454 121.223 -0.293 0.000 2.418 253 L HA 0.356 4.696 4.340 0.000 0.000 0.265 253 L C -1.835 174.939 176.870 -0.159 0.000 1.143 253 L CA -1.688 53.055 54.840 -0.161 0.000 0.809 253 L CB 1.082 43.057 42.059 -0.140 0.000 1.124 253 L HN 0.531 nan 8.230 nan 0.000 0.456 254 P HA 0.328 nan 4.420 nan 0.000 0.277 254 P C -2.365 174.881 177.300 -0.090 0.000 1.271 254 P CA -0.851 62.195 63.100 -0.090 0.000 0.795 254 P CB -0.210 31.450 31.700 -0.066 0.000 1.101 255 P HA 0.000 nan 4.420 nan 0.000 0.216 255 P CA 0.000 63.062 63.100 -0.064 0.000 0.800 255 P CB 0.000 31.670 31.700 -0.051 0.000 0.726