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_D 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 0.010 0.000 0.800 14 P CB 0.000 31.706 31.700 0.010 0.000 0.726 15 N N 0.932 119.651 118.700 0.031 0.000 2.651 15 N HA -0.110 4.630 4.740 0.000 0.000 0.193 15 N C 0.619 176.171 175.510 0.070 0.000 1.149 15 N CA 0.393 53.472 53.050 0.048 0.000 0.933 15 N CB -0.081 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 0.698 121.231 120.500 0.055 0.000 2.296 16 R HA -0.009 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 -0.281 30.034 30.300 0.025 0.000 0.991 16 R HN 0.100 nan 8.270 nan 0.000 0.448 17 F N 5.366 125.314 119.950 -0.004 0.000 2.557 17 F HA 0.091 4.618 4.527 0.000 0.000 0.384 17 F C -0.277 175.520 175.800 -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 0.436 nan 8.300 nan 0.000 0.554 18 R N 4.341 124.445 120.500 -0.660 0.000 2.312 18 R HA 0.389 4.729 4.340 0.000 0.000 0.311 18 R C 1.339 177.041 176.300 -0.997 0.000 1.004 18 R CA 0.025 55.772 56.100 -0.588 0.000 0.902 18 R CB 0.886 31.002 30.300 -0.305 0.000 1.073 18 R HN 0.835 nan 8.270 nan 0.000 0.457 19 G N 2.863 111.273 108.800 -0.649 0.000 2.422 19 G HA2 -0.348 3.612 3.960 0.000 0.000 0.218 19 G HA3 -0.348 3.612 3.960 0.000 0.000 0.218 19 G C 1.177 175.916 174.900 -0.270 0.000 1.146 19 G CA 0.870 45.693 45.100 -0.461 0.000 0.769 19 G HN 0.765 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 1.566 178.106 176.600 -0.101 0.000 1.045 20 K CA 1.799 58.009 56.287 -0.129 0.000 0.930 20 K CB -0.308 32.123 32.500 -0.116 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 -0.626 175.709 176.300 0.059 0.000 1.003 21 D CA 0.411 54.397 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 0.128 121.381 121.223 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 -2.253 52.649 54.840 0.103 0.000 0.819 22 L CB 1.687 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 -1.019 176.333 177.300 0.087 0.000 1.227 23 P CA -0.273 62.906 63.100 0.132 0.000 0.788 23 P CB 0.482 32.400 31.700 0.362 0.000 0.926 24 V N 2.683 122.621 119.914 0.040 0.000 2.427 24 V HA 0.195 4.315 4.120 0.000 0.000 0.286 24 V C 1.084 177.139 176.094 -0.066 0.000 1.034 24 V CA 0.011 62.302 62.300 -0.015 0.000 0.893 24 V CB 1.028 32.831 31.823 -0.033 0.000 0.982 24 V HN 0.479 nan 8.190 nan 0.000 0.452 25 L N 1.710 122.881 121.223 -0.086 0.000 2.920 25 L HA 0.304 4.645 4.340 0.000 0.000 0.257 25 L C 0.327 177.133 176.870 -0.108 0.000 1.150 25 L CA -0.094 54.657 54.840 -0.148 0.000 0.959 25 L CB 0.442 42.398 42.059 -0.172 0.000 1.321 25 L HN 0.598 nan 8.230 nan 0.000 0.555 26 D N 3.220 123.578 120.400 -0.070 0.000 2.383 26 D HA -0.014 4.626 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 0.579 54.550 54.000 -0.048 0.000 0.984 26 D CB 0.623 41.401 40.800 -0.035 0.000 1.104 26 D HN 0.094 nan 8.370 nan 0.000 0.524 27 Q N 2.586 122.364 119.800 -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 -0.328 55.464 55.803 -0.019 0.000 0.925 27 Q CB 1.348 30.104 28.738 0.031 0.000 1.212 27 Q HN 0.399 nan 8.270 nan 0.000 0.436 28 L N 0.936 122.157 121.223 -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 0.359 55.201 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 -1.018 173.690 174.700 0.014 0.000 1.158 29 T CA -0.776 61.333 62.100 0.015 0.000 1.007 29 T CB 1.408 70.281 68.868 0.008 0.000 1.186 29 T HN 0.456 nan 8.240 nan 0.000 0.499 30 D N 3.274 123.680 120.400 0.012 0.000 2.419 30 D HA 0.271 4.911 4.640 0.000 0.000 0.236 30 D C -1.585 174.719 176.300 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 -2.686 174.616 177.300 0.004 0.000 1.287 31 P CA -1.311 61.793 63.100 0.008 0.000 0.792 31 P CB -0.493 31.214 31.700 0.012 0.000 1.163 32 P HA 0.107 nan 4.420 nan 0.000 0.260 32 P C 0.560 177.860 177.300 -0.000 0.000 1.185 32 P CA 1.367 64.468 63.100 0.001 0.000 0.763 32 P CB -0.593 31.107 31.700 0.001 0.000 0.776 33 G N 2.156 110.955 108.800 -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 -0.391 44.707 45.100 -0.004 0.000 1.098 33 G HN 0.491 nan 8.290 nan 0.000 0.511 34 V N 1.208 121.118 119.914 -0.007 0.000 2.447 34 V HA 0.511 4.631 4.120 0.000 0.000 0.292 34 V C 0.510 176.590 176.094 -0.022 0.000 1.021 34 V CA -0.902 61.393 62.300 -0.008 0.000 0.850 34 V CB 1.756 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 4.790 125.273 120.500 -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 -0.726 55.347 56.100 -0.045 0.000 0.842 35 R CB 0.653 30.933 30.300 -0.034 0.000 1.119 35 R HN 0.558 nan 8.270 nan 0.000 0.456 36 R N 3.448 123.888 120.500 -0.101 0.000 2.265 36 R HA 0.313 4.653 4.340 0.000 0.000 0.314 36 R C -0.661 175.515 176.300 -0.208 0.000 1.053 36 R CA -0.464 55.544 56.100 -0.153 0.000 0.931 36 R CB 1.496 31.698 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 0.709 176.641 176.094 -0.269 0.000 1.084 37 V CA -0.783 61.388 62.300 -0.215 0.000 0.963 37 V CB 1.796 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 -0.096 120.113 120.300 -0.152 0.000 2.314 38 Y HA 0.059 4.609 4.550 0.000 0.000 0.293 38 Y C 1.111 176.591 175.900 -0.699 0.000 1.129 38 Y CA 1.092 58.987 58.100 -0.340 0.000 1.201 38 Y CB 0.273 38.592 38.460 -0.236 0.000 0.999 38 Y HN 0.570 nan 8.280 nan 0.000 0.541 39 H N -2.091 117.053 119.070 0.123 0.000 3.012 39 H HA 0.374 4.930 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 -0.593 55.495 56.048 0.067 0.000 1.139 39 H CB 2.054 31.857 29.762 0.069 0.000 1.838 39 H HN -0.032 nan 8.280 nan 0.000 0.550 40 I N -0.305 120.351 120.570 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 1.251 121.111 119.800 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 -0.149 55.709 55.803 0.091 0.000 0.899 41 Q CB 1.736 30.527 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 0.781 178.398 177.584 0.054 0.000 1.172 42 A CA 1.115 53.176 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 -1.849 107.003 108.800 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 0.898 122.238 121.223 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 -1.600 53.380 54.840 0.234 0.000 0.802 44 L CB 1.490 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 -0.054 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 1.687 122.015 120.400 -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 0.624 41.409 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 0.865 177.686 177.300 -0.798 0.000 1.172 47 P CA 0.478 63.020 63.100 -0.930 0.000 0.759 47 P CB -0.029 30.703 31.700 -1.614 0.000 0.843 48 F N -0.882 118.850 119.950 -0.364 0.000 2.721 48 F HA 0.208 4.735 4.527 0.000 0.000 0.301 48 F C 1.671 177.383 175.800 -0.145 0.000 1.096 48 F CA -0.220 57.657 58.000 -0.206 0.000 1.308 48 F CB 0.053 38.977 39.000 -0.128 0.000 1.086 48 F HN -0.122 nan 8.300 nan 0.000 0.587 49 Q N 2.498 122.285 119.800 -0.021 0.000 2.352 49 Q HA 0.156 4.496 4.340 0.000 0.000 0.260 49 Q C -2.355 173.602 176.000 -0.072 0.000 0.976 49 Q CA -1.935 53.851 55.803 -0.028 0.000 0.881 49 Q CB 0.956 29.668 28.738 -0.044 0.000 1.235 49 Q HN -0.054 nan 8.270 nan 0.000 0.419 50 P HA 0.092 nan 4.420 nan 0.000 0.266 50 P C -2.370 174.870 177.300 -0.099 0.000 1.215 50 P CA -0.770 62.290 63.100 -0.067 0.000 0.763 50 P CB 0.177 31.853 31.700 -0.039 0.000 0.806 51 P HA 0.050 nan 4.420 nan 0.000 0.273 51 P C 0.049 177.252 177.300 -0.163 0.000 1.250 51 P CA -0.078 62.906 63.100 -0.193 0.000 0.793 51 P CB 0.685 32.256 31.700 -0.216 0.000 1.011 52 S N -0.739 114.819 115.700 -0.237 0.000 2.562 52 S HA 0.091 4.561 4.470 0.000 0.000 0.221 52 S C 0.752 175.333 174.600 -0.032 0.000 0.975 52 S CA 0.293 58.422 58.200 -0.119 0.000 0.918 52 S CB -0.377 62.739 63.200 -0.139 0.000 0.772 52 S HN 0.269 nan 8.310 nan 0.000 0.531 53 L N 0.778 121.946 121.223 -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 0.791 42.861 42.059 0.017 0.000 1.422 53 L HN -0.255 nan 8.230 nan 0.000 0.422 54 P HA 0.409 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 -0.255 62.827 63.100 -0.030 0.000 0.799 54 P CB 0.256 31.947 31.700 -0.014 0.000 0.917 55 I N 3.256 123.788 120.570 -0.063 0.000 2.872 55 I HA -0.053 4.117 4.170 0.000 0.000 0.287 55 I C 1.118 177.198 176.117 -0.063 0.000 1.197 55 I CA 0.675 61.931 61.300 -0.072 0.000 1.390 55 I CB -0.370 37.577 38.000 -0.088 0.000 1.400 55 I HN 0.375 nan 8.210 nan 0.000 0.544 56 T N 3.829 118.355 114.554 -0.045 0.000 2.918 56 T HA 0.671 5.021 4.350 0.000 0.000 0.283 56 T C -0.208 174.432 174.700 -0.100 0.000 1.001 56 T CA -0.812 61.250 62.100 -0.064 0.000 1.041 56 T CB 1.997 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 1.270 121.039 119.914 -0.242 0.000 2.709 57 V HA 0.505 4.625 4.120 0.000 0.000 0.308 57 V C -1.451 174.383 176.094 -0.433 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 2.382 122.532 120.300 -0.250 0.000 2.446 58 Y HA 0.639 5.189 4.550 0.000 0.000 0.338 58 Y C -0.613 175.373 175.900 0.143 0.000 1.055 58 Y CA -1.046 57.002 58.100 -0.085 0.000 1.101 58 Y CB 1.769 40.115 38.460 -0.190 0.000 1.221 58 Y HN 0.681 nan 8.280 nan 0.000 0.460 59 Y N 2.060 122.460 120.300 0.166 0.000 2.334 59 Y HA 0.753 5.303 4.550 0.000 0.000 0.336 59 Y C -0.889 175.135 175.900 0.206 0.000 0.960 59 Y CA -1.430 56.765 58.100 0.160 0.000 1.164 59 Y CB 0.655 39.165 38.460 0.084 0.000 1.155 59 Y HN 0.658 nan 8.280 nan 0.000 0.478 60 A N 5.864 128.616 122.820 -0.112 0.000 2.343 60 A HA 0.813 5.133 4.320 0.000 0.000 0.316 60 A C -1.770 175.602 177.584 -0.353 0.000 1.104 60 A CA -0.637 51.317 52.037 -0.138 0.000 0.768 60 A CB 1.002 20.045 19.000 0.072 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 0.440 4.560 4.120 0.000 0.000 0.307 61 V C -0.732 175.107 176.094 -0.425 0.000 1.051 61 V CA -0.547 61.526 62.300 -0.378 0.000 0.893 61 V CB 1.639 33.229 31.823 -0.388 0.000 0.999 61 V HN 0.833 nan 8.190 nan 0.000 0.426 62 L N 3.636 124.587 121.223 -0.453 0.000 2.270 62 L HA 0.462 4.802 4.340 0.000 0.000 0.286 62 L C 1.112 177.655 176.870 -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 0.010 4.360 4.350 0.000 0.000 0.192 63 E C -0.022 176.484 176.600 -0.157 0.000 0.983 63 E CA 0.779 56.890 56.400 -0.482 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 4.727 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 1.932 124.821 122.820 0.115 0.000 1.929 65 A HA -0.239 4.081 4.320 0.000 0.000 0.221 65 A C 1.212 178.907 177.584 0.185 0.000 1.211 65 A CA 1.749 53.867 52.037 0.135 0.000 0.657 65 A CB -0.481 18.585 19.000 0.109 0.000 0.827 65 A HN 0.779 nan 8.150 nan 0.000 0.462 66 c N -0.270 118.487 118.600 0.262 0.000 2.525 66 c HA 0.345 4.915 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 -1.711 41.130 42.510 0.551 0.000 1.926 66 c HN 0.376 nan 8.230 nan 0.000 0.595 67 R N 0.690 121.448 120.500 0.430 0.000 2.596 67 R HA 0.609 4.949 4.340 0.000 0.000 0.216 67 R C -0.048 176.527 176.300 0.459 0.000 1.348 67 R CA -0.124 56.238 56.100 0.436 0.000 1.009 67 R CB -0.023 30.537 30.300 0.433 0.000 1.947 67 R HN 0.174 nan 8.270 nan 0.000 0.526 68 S N -0.300 115.623 115.700 0.373 0.000 2.569 68 S HA 0.595 5.065 4.470 0.000 0.000 0.280 68 S C -0.912 173.805 174.600 0.195 0.000 1.111 68 S CA -0.774 57.586 58.200 0.267 0.000 0.887 68 S CB 2.296 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 1.716 121.671 119.914 0.068 0.000 2.823 69 V HA 0.755 4.875 4.120 0.000 0.000 0.312 69 V C -1.119 174.949 176.094 -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 4.042 125.249 121.223 -0.027 0.000 2.376 70 L HA 0.634 4.974 4.340 0.000 0.000 0.275 70 L C -0.989 175.840 176.870 -0.067 0.000 0.987 70 L CA -0.226 54.564 54.840 -0.084 0.000 0.828 70 L CB 1.587 43.616 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 0.479 4.819 4.340 0.000 0.000 0.287 71 L C -0.452 176.301 176.870 -0.194 0.000 1.073 71 L CA -0.358 54.281 54.840 -0.335 0.000 0.822 71 L CB 0.134 41.670 42.059 -0.872 0.000 1.186 71 L HN 0.759 nan 8.230 nan 0.000 0.436 72 N N 3.263 122.073 118.700 0.183 0.000 2.242 72 N HA 0.857 5.597 4.740 0.000 0.000 0.292 72 N C -1.347 174.275 175.510 0.186 0.000 1.125 72 N CA -0.664 52.512 53.050 0.211 0.000 0.783 72 N CB 3.126 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 1.096 123.927 122.820 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 -0.124 0.000 1.055 73 A CA -0.847 50.949 52.037 -0.401 0.000 0.683 73 A CB 0.464 18.730 19.000 -1.223 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 0.036 0.000 1.258 74 P CA -0.088 63.028 63.100 0.026 0.000 0.802 74 P CB 0.521 32.263 31.700 0.071 0.000 1.040 75 S N -0.748 114.989 115.700 0.062 0.000 2.563 75 S HA 0.157 4.627 4.470 0.000 0.000 0.279 75 S C -0.468 174.197 174.600 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 63.799 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 1.324 177.971 176.600 0.078 0.000 1.100 76 E CA 0.323 56.802 56.400 0.131 0.000 1.009 76 E CB 0.026 29.844 29.700 0.197 0.000 1.145 76 E HN 0.565 nan 8.360 nan 0.000 0.454 77 A N 1.546 124.454 122.820 0.147 0.000 1.878 77 A HA 0.067 4.387 4.320 0.000 0.000 0.213 77 A C -0.373 177.144 177.584 -0.111 0.000 1.192 77 A CA 0.559 52.647 52.037 0.086 0.000 0.619 77 A CB -0.918 18.202 19.000 0.200 0.000 0.837 77 A HN 0.169 nan 8.150 nan 0.000 0.446 78 P HA -0.148 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 1.126 64.176 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 -0.740 119.001 119.800 -0.098 0.000 2.248 79 Q HA -0.161 4.179 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 0.991 56.731 55.803 -0.105 0.000 0.875 79 Q CB -1.311 27.381 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 -0.240 3.930 4.170 0.000 0.000 0.248 80 I C 1.910 177.841 176.117 -0.309 0.000 1.107 80 I CA 0.973 61.994 61.300 -0.465 0.000 1.373 80 I CB -0.440 37.007 38.000 -0.923 0.000 1.055 80 I HN -0.014 nan 8.210 nan 0.000 0.418 81 V N 0.367 120.129 119.914 -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 63.421 62.300 -0.127 0.000 1.026 81 V CB -0.747 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 0.520 121.004 120.500 -0.027 0.000 2.312 82 R HA -0.229 4.111 4.340 0.000 0.000 0.270 82 R C 1.542 177.832 176.300 -0.017 0.000 1.165 82 R CA 1.686 57.781 56.100 -0.008 0.000 1.006 82 R CB -0.611 29.673 30.300 -0.027 0.000 0.893 82 R HN 0.614 nan 8.270 nan 0.000 0.479 83 G N -1.321 107.450 108.800 -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 -0.613 174.238 174.900 -0.081 0.000 1.171 83 G CA -0.008 45.056 45.100 -0.060 0.000 0.937 83 G HN 0.314 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 -0.093 51.850 52.037 -0.156 0.000 0.812 84 A CB 0.510 19.349 19.000 -0.267 0.000 1.074 84 A HN 1.003 nan 8.150 nan 0.000 0.497 85 S N 2.083 117.687 115.700 -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 0.015 58.136 58.200 -0.132 0.000 1.056 85 S CB 0.621 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 2.958 123.083 120.200 -0.123 0.000 2.114 86 E HA -0.209 4.141 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 2.134 58.463 56.400 -0.118 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 -0.014 120.325 120.400 -0.102 0.000 2.137 87 D HA -0.176 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 1.680 55.630 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 0.593 120.415 119.914 -0.154 0.000 2.332 88 V HA -0.255 3.865 4.120 0.000 0.000 0.248 88 V C 2.354 178.246 176.094 -0.337 0.000 1.055 88 V CA 1.805 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 0.763 120.968 120.500 -0.492 0.000 2.139 89 R HA -0.253 4.087 4.340 0.000 0.000 0.243 89 R C 2.303 178.492 176.300 -0.184 0.000 1.145 89 R CA 1.850 57.596 56.100 -0.590 0.000 0.976 89 R CB -0.572 29.508 30.300 -0.367 0.000 0.866 89 R HN 0.685 nan 8.270 nan 0.000 0.449 90 K N 1.300 121.636 120.400 -0.106 0.000 2.360 90 K HA -0.179 4.141 4.320 0.000 0.000 0.201 90 K C 0.751 177.369 176.600 0.029 0.000 1.046 90 K CA 1.155 57.429 56.287 -0.022 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 -3.018 52.856 55.803 0.118 0.000 0.880 91 Q CB 1.975 30.773 28.738 0.099 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 -1.631 175.821 177.300 0.254 0.000 1.230 92 P CA 0.153 63.374 63.100 0.203 0.000 0.788 92 P CB 0.212 31.950 31.700 0.062 0.000 0.949 93 Y N -0.815 119.504 120.300 0.032 0.000 2.429 93 Y HA 0.599 5.149 4.550 0.000 0.000 0.342 93 Y C -0.396 175.498 175.900 -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 3.115 121.957 118.700 0.237 0.000 2.499 94 N HA 0.397 5.137 4.740 0.000 0.000 0.281 94 N C -1.538 174.155 175.510 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 40.373 38.487 0.147 0.000 1.121 94 N HN 0.807 nan 8.380 nan 0.000 0.466 95 L N 1.159 122.538 121.223 0.259 0.000 2.381 95 L HA 0.645 4.985 4.340 0.000 0.000 0.268 95 L C -0.808 176.232 176.870 0.283 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 70.265 68.868 0.115 0.000 1.078 96 T HN 0.499 nan 8.240 nan 0.000 0.459 97 I N 2.063 122.713 120.570 0.133 0.000 2.534 97 I HA 0.739 4.909 4.170 0.000 0.000 0.288 97 I C -0.585 175.537 176.117 0.009 0.000 1.077 97 I CA -0.885 60.454 61.300 0.065 0.000 1.051 97 I CB 1.790 39.884 38.000 0.156 0.000 1.234 97 I HN 0.807 nan 8.210 nan 0.000 0.425 98 A N 5.395 128.159 122.820 -0.094 0.000 2.574 98 A HA 0.801 5.121 4.320 0.000 0.000 0.297 98 A C -2.251 175.175 177.584 -0.264 0.000 1.062 98 A CA -0.438 51.503 52.037 -0.161 0.000 0.686 98 A CB 1.179 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 0.232 121.253 121.300 -0.465 0.000 2.706 99 W HA 0.796 5.456 4.660 0.000 0.000 0.346 99 W C -0.946 175.190 176.519 -0.639 0.000 1.071 99 W CA -0.259 56.841 57.345 -0.408 0.000 1.206 99 W CB 1.561 30.723 29.460 -0.497 0.000 1.413 99 W HN 0.507 nan 8.180 nan 0.000 0.542 100 F N 1.224 121.180 119.950 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 -0.160 0.000 1.082 100 F CA -1.363 56.595 58.000 -0.070 0.000 0.929 100 F CB 1.695 40.627 39.000 -0.114 0.000 1.254 100 F HN -0.018 nan 8.300 nan 0.000 0.455 101 R N 2.671 123.150 120.500 -0.036 0.000 2.229 101 R HA 0.506 4.846 4.340 0.000 0.000 0.328 101 R C -1.157 175.062 176.300 -0.136 0.000 1.009 101 R CA -0.470 55.430 56.100 -0.334 0.000 0.864 101 R CB 0.346 30.494 30.300 -0.253 0.000 1.085 101 R HN 0.480 nan 8.270 nan 0.000 0.453 102 M N 3.254 122.747 119.600 -0.178 0.000 2.180 102 M HA 0.408 4.888 4.480 0.000 0.000 0.358 102 M C 0.580 176.853 176.300 -0.046 0.000 1.233 102 M CA -0.363 54.892 55.300 -0.076 0.000 1.114 102 M CB 0.993 33.550 32.600 -0.070 0.000 1.594 102 M HN 0.783 nan 8.290 nan 0.000 0.467 103 G N 1.075 109.884 108.800 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 -0.334 174.598 174.900 0.054 0.000 1.305 103 G CA -0.868 44.246 45.100 0.024 0.000 1.005 103 G HN 0.847 nan 8.290 nan 0.000 0.496 104 G N -0.384 108.441 108.800 0.042 0.000 2.305 104 G HA2 0.264 4.224 3.960 0.000 0.000 0.281 104 G HA3 0.264 4.224 3.960 0.000 0.000 0.281 104 G C 0.596 175.535 174.900 0.064 0.000 1.085 104 G CA 0.816 45.943 45.100 0.045 0.000 1.211 104 G HN 1.295 nan 8.290 nan 0.000 0.421 105 N N -0.457 118.302 118.700 0.098 0.000 2.725 105 N HA -0.235 4.505 4.740 0.000 0.000 0.251 105 N C 0.043 175.633 175.510 0.134 0.000 1.031 105 N CA 1.398 54.514 53.050 0.110 0.000 0.720 105 N CB -1.532 36.961 38.487 0.009 0.000 0.930 105 N HN 1.208 nan 8.380 nan 0.000 0.543 106 c N -2.835 115.956 118.600 0.318 0.000 3.275 106 c HA 0.929 5.499 4.570 0.000 0.000 0.340 106 c C -0.765 173.557 174.090 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 43.900 42.510 0.168 0.000 1.512 106 c HN 0.782 nan 8.230 nan 0.000 0.461 107 A N 0.830 123.906 122.820 0.427 0.000 2.449 107 A HA 0.882 5.202 4.320 0.000 0.000 0.302 107 A C -1.123 176.708 177.584 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 2.681 123.461 120.570 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 0.318 0.000 1.167 108 I CB 2.092 40.181 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 0.158 63.190 63.100 -0.113 0.000 0.764 109 P CB 0.866 32.578 31.700 0.019 0.000 0.825 110 I N 0.896 121.371 120.570 -0.157 0.000 2.731 110 I HA 0.056 4.226 4.170 0.000 0.000 0.260 110 I C 0.982 177.084 176.117 -0.025 0.000 1.138 110 I CA 1.047 62.350 61.300 0.004 0.000 1.461 110 I CB 0.327 38.194 38.000 -0.223 0.000 1.128 110 I HN 0.350 nan 8.210 nan 0.000 0.438 111 T N 0.094 114.476 114.554 -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 61.358 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 5.380 125.082 119.914 -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 61.525 62.300 -0.222 0.000 0.876 112 V CB 1.607 33.341 31.823 -0.147 0.000 1.012 112 V HN 0.909 nan 8.190 nan 0.000 0.432 113 M N 4.269 123.772 119.600 -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 1.364 33.874 32.600 -0.150 0.000 1.568 113 M HN 0.547 nan 8.290 nan 0.000 0.445 114 E N 2.659 122.660 120.200 -0.331 0.000 2.176 114 E HA 0.480 4.830 4.350 0.000 0.000 0.267 114 E C -1.647 174.766 176.600 -0.312 0.000 0.893 114 E CA -0.495 55.803 56.400 -0.170 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 0.327 120.621 120.300 -0.010 0.000 2.621 115 Y HA 0.673 5.223 4.550 0.000 0.000 0.334 115 Y C 0.497 176.364 175.900 -0.055 0.000 1.074 115 Y CA -0.789 57.286 58.100 -0.042 0.000 1.149 115 Y CB 2.269 40.696 38.460 -0.056 0.000 1.302 115 Y HN 0.387 nan 8.280 nan 0.000 0.501 116 T N -0.525 114.074 114.554 0.075 0.000 2.786 116 T HA 0.357 4.707 4.350 0.000 0.000 0.316 116 T C -1.113 173.539 174.700 -0.080 0.000 1.503 116 T CA -0.609 61.486 62.100 -0.008 0.000 1.019 116 T CB 1.162 70.041 68.868 0.018 0.000 1.415 116 T HN 0.694 nan 8.240 nan 0.000 0.496 117 E N 0.447 120.592 120.200 -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 -0.186 0.000 1.154 117 E CA 0.637 56.982 56.400 -0.092 0.000 0.723 117 E CB -1.934 27.740 29.700 -0.043 0.000 1.261 117 E HN 0.690 nan 8.360 nan 0.000 0.390 118 c N 0.464 118.812 118.600 -0.419 0.000 2.452 118 c HA 0.511 5.081 4.570 0.000 0.000 0.379 118 c C 0.960 174.800 174.090 -0.417 0.000 1.275 118 c CA -0.574 55.363 56.329 -0.652 0.000 2.056 118 c CB 1.181 42.737 42.510 -1.589 0.000 2.506 118 c HN 0.499 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 -0.434 57.788 58.200 0.036 0.000 1.053 119 S CB 0.152 63.374 63.200 0.037 0.000 0.955 119 S HN 0.661 nan 8.310 nan 0.000 0.488 120 Y N 3.778 124.186 120.300 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 0.990 59.191 58.100 0.169 0.000 1.321 120 Y CB -0.303 38.208 38.460 0.085 0.000 0.982 120 Y HN 0.651 nan 8.280 nan 0.000 0.558 121 N N -0.133 118.685 118.700 0.196 0.000 2.354 121 N HA -0.064 4.676 4.740 0.000 0.000 0.179 121 N C 0.415 175.969 175.510 0.073 0.000 1.021 121 N CA 0.702 53.819 53.050 0.111 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 -0.428 120.010 120.400 0.064 0.000 2.240 122 K HA 0.326 4.646 4.320 0.000 0.000 0.237 122 K C 0.100 176.719 176.600 0.032 0.000 1.027 122 K CA -0.669 55.637 56.287 0.031 0.000 0.937 122 K CB 1.113 33.615 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 -0.249 174.351 174.600 -0.001 0.000 1.301 123 S CA -0.643 57.559 58.200 0.002 0.000 0.984 123 S CB 0.278 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 1.967 123.181 121.223 -0.015 0.000 2.477 124 L HA 0.443 4.783 4.340 0.000 0.000 0.272 124 L C 1.252 178.036 176.870 -0.144 0.000 1.157 124 L CA 1.488 56.310 54.840 -0.030 0.000 0.889 124 L CB -0.593 41.440 42.059 -0.043 0.000 1.158 124 L HN 0.920 nan 8.230 nan 0.000 0.473 125 G N 3.418 112.059 108.800 -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 45.039 45.100 -0.603 0.000 0.632 125 G HN 1.262 nan 8.290 nan 0.000 0.529 126 A N 0.187 122.930 122.820 -0.129 0.000 2.305 126 A HA 0.473 4.793 4.320 0.000 0.000 0.236 126 A C 1.254 178.806 177.584 -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 -0.554 118.013 118.600 -0.056 0.000 2.604 127 c HA 0.293 4.864 4.570 0.000 0.000 0.396 127 c C -0.576 173.510 174.090 -0.006 0.000 1.282 127 c CA -0.892 55.399 56.329 -0.064 0.000 2.292 127 c CB 0.521 42.987 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 64.408 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 -0.626 119.938 120.570 -0.010 0.000 2.404 129 I HA 0.330 4.500 4.170 0.000 0.000 0.293 129 I C 0.510 176.622 176.117 -0.010 0.000 0.992 129 I CA -0.693 60.599 61.300 -0.015 0.000 1.149 129 I CB 1.821 39.812 38.000 -0.015 0.000 1.315 129 I HN -0.192 nan 8.210 nan 0.000 0.446 130 R N 2.464 122.932 120.500 -0.054 0.000 2.817 130 R HA 0.613 4.953 4.340 0.000 0.000 0.268 130 R C -0.909 175.282 176.300 -0.183 0.000 1.027 130 R CA -0.907 55.110 56.100 -0.139 0.000 0.928 130 R CB 2.246 32.455 30.300 -0.152 0.000 1.228 130 R HN 0.662 nan 8.270 nan 0.000 0.469 131 T N -1.389 113.004 114.554 -0.267 0.000 2.895 131 T HA 0.250 4.600 4.350 0.000 0.000 0.283 131 T C -0.143 174.417 174.700 -0.234 0.000 1.014 131 T CA -0.894 61.068 62.100 -0.231 0.000 1.037 131 T CB 1.749 70.492 68.868 -0.207 0.000 1.006 131 T HN 0.373 nan 8.240 nan 0.000 0.468 132 Q N 2.341 122.006 119.800 -0.226 0.000 2.289 132 Q HA 0.292 4.633 4.340 0.000 0.000 0.273 132 Q C -2.491 173.431 176.000 -0.130 0.000 1.029 132 Q CA -1.566 54.130 55.803 -0.179 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 -1.012 176.275 177.300 -0.023 0.000 1.172 133 P CA 0.538 63.593 63.100 -0.076 0.000 0.762 133 P CB 0.459 32.185 31.700 0.044 0.000 0.764 134 R N 3.394 123.819 120.500 -0.126 0.000 2.265 134 R HA 0.381 4.721 4.340 0.000 0.000 0.319 134 R C -0.525 175.701 176.300 -0.124 0.000 1.006 134 R CA -0.142 55.926 56.100 -0.053 0.000 0.880 134 R CB 0.693 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 0.899 122.190 121.300 -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 31.023 29.460 0.004 0.000 1.449 135 W HN 0.294 nan 8.180 nan 0.000 0.572 136 N N 0.592 119.484 118.700 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 0.146 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 0.344 120.809 120.300 0.275 0.000 2.818 137 Y HA -0.458 4.092 4.550 0.000 0.000 0.487 137 Y C 0.856 176.881 175.900 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 1.590 122.043 120.300 0.254 0.000 2.523 138 Y HA 0.063 4.614 4.550 0.000 0.000 0.279 138 Y C 1.481 176.942 175.900 -0.732 0.000 1.139 138 Y CA 0.503 58.504 58.100 -0.166 0.000 1.296 138 Y CB -0.152 38.441 38.460 0.221 0.000 1.045 138 Y HN 0.378 nan 8.280 nan 0.000 0.538 139 D N -1.111 119.068 120.400 -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 -0.969 0.000 1.162 139 D HN 0.096 nan 8.370 nan 0.000 0.444 140 S N -0.797 114.596 115.700 -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 -0.676 119.195 119.950 -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 57.413 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 1.005 116.301 115.700 -0.672 0.000 2.568 142 S HA 0.969 5.439 4.470 0.000 0.000 0.293 142 S C -0.561 173.656 174.600 -0.637 0.000 1.089 142 S CA -0.239 57.565 58.200 -0.660 0.000 0.945 142 S CB 1.938 64.750 63.200 -0.647 0.000 1.077 142 S HN 0.684 nan 8.310 nan 0.000 0.485 143 A N 0.884 123.392 122.820 -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 -0.253 0.000 1.075 143 A CA -0.740 51.186 52.037 -0.185 0.000 0.671 143 A CB 0.396 19.310 19.000 -0.143 0.000 1.277 143 A HN 1.240 nan 8.150 nan 0.000 0.417 144 V N 0.320 120.218 119.914 -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 0.871 32.721 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 0.346 63.544 63.200 -0.003 0.000 1.016 145 S HN 0.890 nan 8.310 nan 0.000 0.579 146 E N 0.430 120.644 120.200 0.023 0.000 2.122 146 E HA -0.091 4.259 4.350 0.000 0.000 0.190 146 E C 1.319 177.945 176.600 0.042 0.000 0.977 146 E CA 0.908 57.327 56.400 0.032 0.000 0.820 146 E CB -0.162 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 0.204 120.631 120.400 0.044 0.000 2.392 147 D HA -0.202 4.438 4.640 0.000 0.000 0.228 147 D C 0.629 176.967 176.300 0.064 0.000 1.003 147 D CA 0.407 54.436 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 -0.857 117.892 118.700 0.082 0.000 2.863 148 N HA -0.153 4.587 4.740 0.000 0.000 0.245 148 N C -0.559 175.050 175.510 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 37.734 38.487 0.095 0.000 1.124 148 N HN 0.213 nan 8.380 nan 0.000 0.582 149 L N -0.030 121.292 121.223 0.164 0.000 3.218 149 L HA 0.533 4.873 4.340 0.000 0.000 0.279 149 L C 1.115 178.179 176.870 0.323 0.000 1.287 149 L CA 0.310 55.281 54.840 0.218 0.000 1.024 149 L CB 0.324 42.463 42.059 0.133 0.000 1.409 149 L HN 0.212 nan 8.230 nan 0.000 0.580 150 G N -1.236 107.757 108.800 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 -2.050 172.812 174.900 -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 0.955 120.496 119.950 -0.682 0.000 2.507 151 F HA 0.684 5.211 4.527 0.000 0.000 0.328 151 F C -1.024 174.432 175.800 -0.573 0.000 1.136 151 F CA -1.095 56.305 58.000 -1.000 0.000 0.930 151 F CB 2.084 39.862 39.000 -2.037 0.000 1.166 151 F HN 0.386 nan 8.300 nan 0.000 0.436 152 L N 7.225 127.968 121.223 -0.800 0.000 2.298 152 L HA 0.601 4.941 4.340 0.000 0.000 0.284 152 L C -1.290 175.224 176.870 -0.593 0.000 1.013 152 L CA -0.302 54.209 54.840 -0.549 0.000 0.824 152 L CB 1.196 43.004 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 -1.033 175.171 176.300 -0.160 0.000 1.150 153 M CA -0.576 54.666 55.300 -0.097 0.000 1.016 153 M CB 1.464 34.187 32.600 0.204 0.000 1.672 153 M HN 0.472 nan 8.290 nan 0.000 0.448 154 H N 1.681 120.851 119.070 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 1.581 31.291 29.762 -0.087 0.000 1.428 154 H HN 0.977 nan 8.280 nan 0.000 0.483 155 A N 4.195 127.029 122.820 0.024 0.000 2.462 155 A HA -0.155 4.165 4.320 0.000 0.000 0.294 155 A C -2.041 175.453 177.584 -0.150 0.000 1.461 155 A CA -0.044 51.950 52.037 -0.072 0.000 0.765 155 A CB -1.698 17.092 19.000 -0.350 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 0.283 177.561 177.300 -0.036 0.000 1.223 156 P CA 0.543 63.529 63.100 -0.191 0.000 0.784 156 P CB 0.872 32.613 31.700 0.069 0.000 0.923 157 A N 2.580 125.277 122.820 -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 -0.463 51.512 52.037 -0.103 0.000 0.798 157 A CB -0.620 18.272 19.000 -0.180 0.000 1.033 157 A HN 0.613 nan 8.150 nan 0.000 0.488 158 F N 1.087 120.858 119.950 -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 2.608 60.265 58.000 -0.572 0.000 1.268 158 F CB -0.218 38.601 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 -0.144 4.206 4.350 0.000 0.000 0.202 159 E C 2.098 178.591 176.600 -0.179 0.000 1.045 159 E CA 1.355 57.605 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 -2.676 111.810 114.554 -0.114 0.000 3.065 160 T HA 0.319 4.669 4.350 0.000 0.000 0.252 160 T C 1.051 175.920 174.700 0.281 0.000 1.099 160 T CA 0.095 62.320 62.100 0.209 0.000 1.063 160 T CB 0.039 69.115 68.868 0.346 0.000 0.948 160 T HN 0.122 nan 8.240 nan 0.000 0.506 161 A N 0.778 123.567 122.820 -0.052 0.000 2.546 161 A HA 0.617 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 0.382 52.429 52.037 0.017 0.000 0.757 161 A CB -0.729 18.058 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 0.421 4.381 3.960 0.000 0.000 0.279 162 G HA3 0.421 4.381 3.960 0.000 0.000 0.279 162 G C -0.683 174.373 174.900 0.260 0.000 1.297 162 G CA -0.099 45.092 45.100 0.151 0.000 0.886 162 G HN 0.913 nan 8.290 nan 0.000 0.493 163 T N 1.023 115.644 114.554 0.110 0.000 2.767 163 T HA 0.680 5.030 4.350 0.000 0.000 0.284 163 T C -1.059 173.663 174.700 0.038 0.000 0.973 163 T CA 0.156 62.355 62.100 0.166 0.000 0.996 163 T CB 0.786 69.706 68.868 0.086 0.000 0.927 163 T HN 0.369 nan 8.240 nan 0.000 0.456 164 Y N 1.652 122.059 120.300 0.178 0.000 2.650 164 Y HA 0.808 5.358 4.550 0.000 0.000 0.331 164 Y C -0.361 175.670 175.900 0.219 0.000 1.082 164 Y CA -1.681 56.522 58.100 0.171 0.000 1.171 164 Y CB 1.122 39.675 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 0.452 4.792 4.340 0.000 0.000 0.267 165 L C -0.932 175.940 176.870 0.004 0.000 0.957 165 L CA -0.708 54.233 54.840 0.169 0.000 0.860 165 L CB 1.812 43.867 42.059 -0.006 0.000 1.265 165 L HN 0.656 nan 8.230 nan 0.000 0.403 166 R N 4.575 124.930 120.500 -0.242 0.000 2.312 166 R HA 0.677 5.017 4.340 0.000 0.000 0.311 166 R C -1.662 174.366 176.300 -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 -1.046 0.000 1.073 166 R HN 0.749 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 5.025 124.819 119.914 -0.199 0.000 2.495 168 V HA 0.535 4.655 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 4.976 125.378 120.400 0.003 0.000 2.581 169 K HA 0.532 4.852 4.320 0.000 0.000 0.249 169 K C -1.830 174.886 176.600 0.192 0.000 0.966 169 K CA -0.640 55.668 56.287 0.036 0.000 0.811 169 K CB 1.512 34.005 32.500 -0.012 0.000 1.223 169 K HN 0.494 nan 8.250 nan 0.000 0.438 170 I N 4.994 125.767 120.570 0.339 0.000 2.330 170 I HA 0.200 4.370 4.170 0.000 0.000 0.289 170 I C 0.810 177.073 176.117 0.244 0.000 1.001 170 I CA -0.192 61.264 61.300 0.259 0.000 1.193 170 I CB 0.179 38.247 38.000 0.114 0.000 1.345 170 I HN 0.868 nan 8.210 nan 0.000 0.461 171 N N 5.104 123.932 118.700 0.214 0.000 2.394 171 N HA -0.300 4.440 4.740 0.000 0.000 0.164 171 N C 0.482 176.084 175.510 0.153 0.000 0.420 171 N CA 2.186 55.344 53.050 0.180 0.000 1.547 171 N CB -0.474 38.123 38.487 0.184 0.000 1.343 171 N HN 0.634 nan 8.380 nan 0.000 0.403 172 D N -0.765 119.732 120.400 0.161 0.000 2.469 172 D HA 0.112 4.752 4.640 0.000 0.000 0.213 172 D C -0.141 176.247 176.300 0.148 0.000 1.135 172 D CA -0.263 53.812 54.000 0.125 0.000 0.834 172 D CB 0.104 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 3.339 124.645 121.300 0.009 0.000 2.322 173 W HA 0.300 4.960 4.660 0.000 0.000 0.307 173 W C -0.040 176.470 176.519 -0.015 0.000 1.220 173 W CA -0.352 56.989 57.345 -0.007 0.000 1.210 173 W CB 0.725 30.176 29.460 -0.015 0.000 1.223 173 W HN -0.254 nan 8.180 nan 0.000 0.511 174 T N 3.130 117.250 114.554 -0.723 0.000 2.863 174 T HA 0.422 4.772 4.350 0.000 0.000 0.285 174 T C -1.130 172.951 174.700 -1.031 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 3.328 122.995 120.200 -0.889 0.000 2.279 175 E HA 0.376 4.726 4.350 0.000 0.000 0.252 175 E C -1.119 175.262 176.600 -0.366 0.000 0.894 175 E CA -0.652 55.366 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 0.230 4.400 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 60.988 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 5.566 120.027 114.554 -0.154 0.000 2.885 177 T HA 0.375 4.726 4.350 0.000 0.000 0.285 177 T C -0.618 174.026 174.700 -0.093 0.000 1.019 177 T CA -0.656 61.371 62.100 -0.122 0.000 1.010 177 T CB 1.988 70.790 68.868 -0.110 0.000 1.022 177 T HN 0.495 nan 8.240 nan 0.000 0.466 178 Q N 1.217 120.919 119.800 -0.164 0.000 2.337 178 Q HA 0.640 4.980 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 1.128 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 2.735 122.826 119.950 0.234 0.000 2.556 179 F HA 0.527 5.054 4.527 0.000 0.000 0.314 179 F C -0.346 175.622 175.800 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 4.429 125.250 120.570 0.419 0.000 2.362 180 I HA 0.354 4.524 4.170 0.000 0.000 0.289 180 I C -1.296 175.003 176.117 0.304 0.000 0.994 180 I CA -0.843 60.674 61.300 0.362 0.000 1.158 180 I CB 1.786 40.000 38.000 0.356 0.000 1.315 180 I HN 0.352 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 -0.601 176.375 176.870 0.177 0.000 1.013 181 L CA 0.156 55.090 54.840 0.157 0.000 0.824 181 L CB 1.126 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 0.076 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 55.717 56.400 0.177 0.000 0.794 182 E CB 1.592 31.399 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 -0.236 176.102 176.300 0.062 0.000 0.943 184 R CA 0.161 56.314 56.100 0.088 0.000 1.036 184 R CB 0.927 31.240 30.300 0.022 0.000 1.520 184 R HN 0.594 nan 8.270 nan 0.000 0.563 185 A N 0.906 123.768 122.820 0.072 0.000 2.351 185 A HA 0.202 4.522 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 -0.179 51.879 52.037 0.035 0.000 0.798 185 A CB 0.568 19.600 19.000 0.052 0.000 1.033 185 A HN 0.280 nan 8.150 nan 0.000 0.488 186 K N 0.645 121.022 120.400 -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 1.315 57.550 56.287 -0.086 0.000 0.936 186 K CB -0.002 32.462 32.500 -0.060 0.000 0.722 186 K HN 0.789 nan 8.250 nan 0.000 0.446 187 G N -0.535 108.217 108.800 -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 -0.955 173.926 174.900 -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 0.156 4.626 4.470 0.000 0.000 0.272 188 S C 0.990 175.590 174.600 -0.001 0.000 1.352 188 S CA -0.276 57.937 58.200 0.022 0.000 1.021 188 S CB 0.833 64.034 63.200 0.001 0.000 0.887 188 S HN 0.943 nan 8.310 nan 0.000 0.542 189 c N 2.647 121.258 118.600 0.017 0.000 2.665 189 c HA 0.086 4.656 4.570 0.000 0.000 0.416 189 c C 2.165 176.201 174.090 -0.089 0.000 1.305 189 c CA -0.161 56.170 56.329 0.003 0.000 1.903 189 c CB -0.449 42.091 42.510 0.050 0.000 2.704 189 c HN 1.094 nan 8.230 nan 0.000 0.629 190 K N 2.605 122.892 120.400 -0.187 0.000 2.077 190 K HA -0.217 4.103 4.320 0.000 0.000 0.213 190 K C 1.057 177.407 176.600 -0.417 0.000 1.051 190 K CA 2.599 58.638 56.287 -0.413 0.000 0.929 190 K CB -0.365 31.665 32.500 -0.784 0.000 0.715 190 K HN 0.905 nan 8.250 nan 0.000 0.451 191 Y N -0.114 120.166 120.300 -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 57.577 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 1.845 124.618 122.820 -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 0.022 51.956 52.037 -0.172 0.000 0.754 192 A CB -0.181 18.727 19.000 -0.152 0.000 0.968 192 A HN 0.432 nan 8.150 nan 0.000 0.509 193 L N 4.231 125.300 121.223 -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 0.421 42.418 42.059 -0.104 0.000 1.186 193 L HN 0.466 nan 8.230 nan 0.000 0.436 194 P HA -0.014 nan 4.420 nan 0.000 0.258 194 P C -0.312 176.952 177.300 -0.060 0.000 1.187 194 P CA 0.211 63.256 63.100 -0.092 0.000 0.767 194 P CB 0.438 32.112 31.700 -0.044 0.000 0.770 195 L N 5.535 126.703 121.223 -0.092 0.000 2.305 195 L HA 0.332 4.672 4.340 0.000 0.000 0.281 195 L C 0.160 177.028 176.870 -0.004 0.000 1.085 195 L CA -0.334 54.480 54.840 -0.043 0.000 0.813 195 L CB 0.316 42.293 42.059 -0.138 0.000 1.157 195 L HN 0.378 nan 8.230 nan 0.000 0.436 196 R N 6.695 127.232 120.500 0.062 0.000 2.467 196 R HA 0.512 4.852 4.340 0.000 0.000 0.299 196 R C -1.221 175.111 176.300 0.054 0.000 1.120 196 R CA -0.477 55.654 56.100 0.052 0.000 0.940 196 R CB 1.527 31.872 30.300 0.075 0.000 1.161 196 R HN 0.569 nan 8.270 nan 0.000 0.506 197 I N 3.508 124.027 120.570 -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 -2.216 175.079 177.300 -0.010 0.000 1.231 198 P CA -1.207 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 1.273 64.375 63.100 0.003 0.000 0.814 199 P CB -0.133 31.571 31.700 0.006 0.000 0.787 200 S N -0.408 115.309 115.700 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 61.914 63.200 0.042 0.000 0.773 200 S HN 0.106 nan 8.310 nan 0.000 0.507 201 A N 0.347 123.207 122.820 0.067 0.000 1.972 201 A HA 0.001 4.322 4.320 0.000 0.000 0.219 201 A C 1.493 179.134 177.584 0.095 0.000 1.169 201 A CA 0.893 52.995 52.037 0.108 0.000 0.635 201 A CB -1.198 17.831 19.000 0.047 0.000 0.810 201 A HN 0.631 nan 8.150 nan 0.000 0.446 202 c N 2.408 121.042 118.600 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 5.653 126.939 121.223 0.106 0.000 2.439 203 L HA 0.286 4.626 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 0.597 42.461 42.059 -0.325 0.000 1.106 203 L HN 0.706 nan 8.230 nan 0.000 0.467 204 S N 1.569 117.220 115.700 -0.082 0.000 2.672 204 S HA 0.393 4.864 4.470 0.000 0.000 0.276 204 S C -1.979 172.526 174.600 -0.158 0.000 1.207 204 S CA -1.299 56.834 58.200 -0.112 0.000 1.002 204 S CB 1.648 64.770 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 1.382 64.209 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 -0.389 119.335 119.800 -0.126 0.000 2.061 206 Q HA -0.172 4.168 4.340 0.000 0.000 0.204 206 Q C 2.311 178.276 176.000 -0.057 0.000 0.984 206 Q CA 2.150 57.910 55.803 -0.071 0.000 0.846 206 Q CB -1.546 27.147 28.738 -0.076 0.000 0.902 206 Q HN 0.157 nan 8.270 nan 0.000 0.421 207 A N -0.071 122.678 122.820 -0.119 0.000 1.884 207 A HA -0.277 4.043 4.320 0.000 0.000 0.219 207 A C 1.911 179.401 177.584 -0.156 0.000 1.197 207 A CA 1.922 53.847 52.037 -0.187 0.000 0.637 207 A CB -1.154 17.644 19.000 -0.338 0.000 0.827 207 A HN 0.501 nan 8.150 nan 0.000 0.450 208 Y N -0.899 119.426 120.300 0.041 0.000 2.109 208 Y HA -0.236 4.314 4.550 0.000 0.000 0.285 208 Y C 2.823 178.749 175.900 0.042 0.000 1.131 208 Y CA 1.508 59.648 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 0.363 nan 8.280 nan 0.000 0.495 209 Q N 0.807 120.721 119.800 0.190 0.000 2.173 209 Q HA -0.333 4.007 4.340 0.000 0.000 0.208 209 Q C 1.947 177.988 176.000 0.068 0.000 0.989 209 Q CA 2.195 58.059 55.803 0.102 0.000 0.872 209 Q CB -0.184 28.587 28.738 0.054 0.000 0.909 209 Q HN 0.490 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 0.136 4.476 4.340 0.000 0.000 0.199 210 Q C -0.152 175.867 176.000 0.032 0.000 0.957 210 Q CA 1.128 56.945 55.803 0.023 0.000 0.857 210 Q CB 0.268 29.005 28.738 -0.003 0.000 0.929 210 Q HN 0.502 nan 8.270 nan 0.000 0.453 211 G N -1.143 107.687 108.800 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 44.664 45.100 0.059 0.000 0.925 211 G HN 0.243 nan 8.290 nan 0.000 0.596 212 V N 1.406 121.361 119.914 0.069 0.000 2.686 212 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 1.065 212 V CA -0.297 62.031 62.300 0.048 0.000 0.894 212 V CB 1.959 33.789 31.823 0.012 0.000 1.004 212 V HN 1.553 nan 8.190 nan 0.000 0.424 213 T N -0.092 114.499 114.554 0.062 0.000 2.875 213 T HA 0.422 4.772 4.350 0.000 0.000 0.284 213 T C 1.264 176.027 174.700 0.105 0.000 0.995 213 T CA -0.022 62.124 62.100 0.077 0.000 1.060 213 T CB 1.598 70.482 68.868 0.026 0.000 0.967 213 T HN 1.028 nan 8.240 nan 0.000 0.476 214 V N -0.238 119.761 119.914 0.142 0.000 2.794 214 V HA -0.136 3.984 4.120 0.000 0.000 0.260 214 V C 1.287 177.446 176.094 0.109 0.000 1.103 214 V CA 1.768 64.143 62.300 0.124 0.000 1.125 214 V CB -1.167 30.724 31.823 0.112 0.000 0.702 214 V HN 0.831 nan 8.190 nan 0.000 0.494 215 D N 1.395 121.866 120.400 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 2.028 176.654 174.600 0.042 0.000 1.035 216 S CA 1.208 59.427 58.200 0.032 0.000 1.014 216 S CB -0.954 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 -2.299 118.307 120.570 0.060 0.000 3.684 217 I HA 0.528 4.698 4.170 0.000 0.000 0.304 217 I C 1.456 177.621 176.117 0.081 0.000 1.278 217 I CA 0.242 61.590 61.300 0.081 0.000 1.272 217 I CB -0.629 37.435 38.000 0.108 0.000 1.029 217 I HN 0.408 nan 8.210 nan 0.000 0.458 218 G N 1.576 110.408 108.800 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 -0.227 119.392 119.600 0.032 0.000 2.245 219 M HA 0.463 4.943 4.480 0.000 0.000 0.344 219 M C 0.105 176.426 176.300 0.035 0.000 1.170 219 M CA 0.357 55.675 55.300 0.029 0.000 1.135 219 M CB 0.670 33.299 32.600 0.047 0.000 1.574 219 M HN 0.125 nan 8.290 nan 0.000 0.452 220 L N 5.111 126.362 121.223 0.047 0.000 2.354 220 L HA 0.600 4.940 4.340 0.000 0.000 0.264 220 L C -2.325 174.592 176.870 0.078 0.000 1.008 220 L CA -1.803 53.067 54.840 0.050 0.000 0.819 220 L CB 1.993 44.067 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 0.846 32.577 31.700 0.052 0.000 0.871 222 R N 2.054 122.584 120.500 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 -1.077 55.006 56.100 -0.027 0.000 1.038 222 R CB -0.390 30.025 30.300 0.191 0.000 1.587 222 R HN 0.269 nan 8.270 nan 0.000 0.515 223 F N 1.148 121.109 119.950 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 57.471 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 -1.371 119.337 120.570 0.231 0.000 2.713 224 I HA 0.315 4.485 4.170 0.000 0.000 0.300 224 I C -2.116 174.090 176.117 0.148 0.000 1.009 224 I CA -1.943 59.440 61.300 0.138 0.000 1.305 224 I CB 0.577 38.625 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 1.179 178.526 177.300 0.080 0.000 1.147 225 P CA 2.350 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 -1.390 118.843 120.200 0.055 0.000 2.106 226 E HA -0.179 4.171 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 1.266 57.680 56.400 0.022 0.000 0.806 226 E CB -1.685 28.026 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 1.564 54.581 53.050 -0.056 0.000 0.852 227 N CB -0.311 38.228 38.487 0.087 0.000 1.003 227 N HN 0.223 nan 8.380 nan 0.000 0.424 228 Q N 1.064 120.823 119.800 -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 57.093 55.803 -0.124 0.000 0.838 228 Q CB -0.113 28.662 28.738 0.062 0.000 0.900 228 Q HN 0.201 nan 8.270 nan 0.000 0.436 229 R N -0.827 119.637 120.500 -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 1.540 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 1.840 176.438 174.700 -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 1.390 121.119 119.914 -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 1.740 63.827 62.300 -0.356 0.000 1.066 231 V CB -1.696 29.680 31.823 -0.745 0.000 0.667 231 V HN 0.417 nan 8.190 nan 0.000 0.461 232 A N 0.733 123.447 122.820 -0.175 0.000 2.194 232 A HA -0.027 4.293 4.320 0.000 0.000 0.220 232 A C 2.104 179.665 177.584 -0.039 0.000 1.162 232 A CA 2.325 54.296 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 -5.339 114.543 119.914 -0.054 0.000 3.432 233 V HA 0.209 4.329 4.120 0.000 0.000 0.298 233 V C 1.570 177.673 176.094 0.015 0.000 1.464 233 V CA 0.404 62.673 62.300 -0.053 0.000 1.046 233 V CB -1.218 30.562 31.823 -0.071 0.000 0.887 233 V HN 0.374 nan 8.190 nan 0.000 0.441 234 Y N 2.923 123.167 120.300 -0.094 0.000 2.089 234 Y HA -0.160 4.390 4.550 0.000 0.000 0.282 234 Y C 2.620 178.486 175.900 -0.058 0.000 1.139 234 Y CA 2.284 60.338 58.100 -0.077 0.000 1.123 234 Y CB -0.666 37.734 38.460 -0.100 0.000 0.980 234 Y HN 0.295 nan 8.280 nan 0.000 0.493 235 S N 0.936 116.493 115.700 -0.238 0.000 2.380 235 S HA -0.212 4.258 4.470 0.000 0.000 0.229 235 S C 1.999 176.448 174.600 -0.253 0.000 1.043 235 S CA 1.608 59.632 58.200 -0.292 0.000 1.038 235 S CB -0.572 62.565 63.200 -0.105 0.000 0.872 235 S HN 0.385 nan 8.310 nan 0.000 0.456 236 L N 1.487 122.593 121.223 -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 56.289 54.840 -0.195 0.000 0.744 236 L CB -1.282 40.581 42.059 -0.327 0.000 0.895 236 L HN 0.310 nan 8.230 nan 0.000 0.433 237 K N -0.025 120.344 120.400 -0.053 0.000 2.103 237 K HA -0.146 4.174 4.320 0.000 0.000 0.207 237 K C 2.017 178.504 176.600 -0.188 0.000 1.048 237 K CA 0.944 57.174 56.287 -0.096 0.000 0.930 237 K CB -0.203 32.268 32.500 -0.049 0.000 0.716 237 K HN 0.225 nan 8.250 nan 0.000 0.444 238 I N 1.202 121.602 120.570 -0.283 0.000 2.264 238 I HA -0.193 3.977 4.170 0.000 0.000 0.248 238 I C 2.090 178.083 176.117 -0.208 0.000 1.111 238 I CA 1.073 62.187 61.300 -0.311 0.000 1.382 238 I CB -1.102 36.572 38.000 -0.544 0.000 1.060 238 I HN 0.023 nan 8.210 nan 0.000 0.418 239 A N -0.004 122.693 122.820 -0.204 0.000 2.259 239 A HA 0.369 4.689 4.320 0.000 0.000 0.208 239 A C 1.476 178.906 177.584 -0.257 0.000 1.201 239 A CA 0.613 52.569 52.037 -0.136 0.000 0.824 239 A CB -0.776 18.188 19.000 -0.060 0.000 0.838 239 A HN 0.551 nan 8.150 nan 0.000 0.485 240 G N -1.225 107.386 108.800 -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 -0.894 0.000 1.043 240 G CA 0.271 45.113 45.100 -0.430 0.000 1.300 240 G HN 1.098 nan 8.290 nan 0.000 0.518 241 W N 3.402 124.153 121.300 -0.914 0.000 2.666 241 W HA 0.714 5.374 4.660 0.000 0.000 0.334 241 W C -0.037 176.125 176.519 -0.595 0.000 1.051 241 W CA -1.431 55.370 57.345 -0.906 0.000 1.224 241 W CB 1.074 30.210 29.460 -0.541 0.000 1.405 241 W HN 0.360 nan 8.180 nan 0.000 0.513 242 H N 4.711 123.407 119.070 -0.623 0.000 2.914 242 H HA 0.495 5.051 4.556 0.000 0.000 0.264 242 H C 0.340 174.917 175.328 -1.251 0.000 1.433 242 H CA 0.131 55.784 56.048 -0.658 0.000 1.342 242 H CB -0.026 29.523 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 -3.096 171.384 174.900 -0.699 0.000 1.432 243 G CA -1.194 42.957 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 -0.165 0.000 1.292 244 P CA -0.547 62.423 63.100 -0.216 0.000 0.800 244 P CB 1.065 32.787 31.700 0.037 0.000 1.188 245 K N -0.897 119.473 120.400 -0.051 0.000 2.548 245 K HA 0.672 4.992 4.320 0.000 0.000 0.282 245 K C -1.081 175.503 176.600 -0.026 0.000 1.006 245 K CA -1.119 55.129 56.287 -0.064 0.000 0.892 245 K CB 1.717 34.161 32.500 -0.093 0.000 1.499 245 K HN 0.442 nan 8.250 nan 0.000 0.433 246 A N 2.759 125.545 122.820 -0.058 0.000 2.591 246 A HA 0.101 4.421 4.320 0.000 0.000 0.244 246 A C -1.893 175.640 177.584 -0.087 0.000 1.031 246 A CA -0.163 51.836 52.037 -0.064 0.000 0.767 246 A CB -0.897 18.051 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 -0.839 176.433 177.300 -0.048 0.000 1.249 247 P CA -0.203 62.888 63.100 -0.016 0.000 0.810 247 P CB 0.501 32.209 31.700 0.013 0.000 1.008 248 Y N 0.361 120.668 120.300 0.013 0.000 2.357 248 Y HA 0.239 4.789 4.550 0.000 0.000 0.340 248 Y C 1.794 177.699 175.900 0.010 0.000 1.260 248 Y CA 0.752 58.858 58.100 0.010 0.000 1.425 248 Y CB 0.510 38.965 38.460 -0.007 0.000 1.326 248 Y HN 0.394 nan 8.280 nan 0.000 0.580 249 T N -2.297 112.372 114.554 0.192 0.000 2.807 249 T HA 0.633 4.983 4.350 0.000 0.000 0.277 249 T C -0.526 174.274 174.700 0.165 0.000 1.006 249 T CA -1.213 60.973 62.100 0.143 0.000 1.006 249 T CB 1.237 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 57.533 58.200 0.298 0.000 1.050 250 S CB 1.109 64.573 63.200 0.439 0.000 1.012 250 S HN 1.044 nan 8.310 nan 0.000 0.511 251 T N -0.315 114.462 114.554 0.371 0.000 2.893 251 T HA 0.523 4.873 4.350 0.000 0.000 0.293 251 T C -0.415 174.424 174.700 0.231 0.000 1.027 251 T CA -0.792 61.503 62.100 0.324 0.000 0.988 251 T CB 0.700 69.696 68.868 0.214 0.000 1.043 251 T HN 0.495 nan 8.240 nan 0.000 0.461 252 L N 3.092 124.334 121.223 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 -0.440 54.085 54.840 -0.525 0.000 0.895 252 L CB 0.239 42.055 42.059 -0.406 0.000 1.147 252 L HN 0.616 nan 8.230 nan 0.000 0.483 253 L N 6.404 127.451 121.223 -0.294 0.000 2.418 253 L HA 0.357 4.697 4.340 0.000 0.000 0.265 253 L C -1.836 174.938 176.870 -0.159 0.000 1.143 253 L CA -1.689 53.055 54.840 -0.161 0.000 0.809 253 L CB 1.083 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 -0.209 31.451 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