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_B 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 0.931 119.650 118.700 0.031 0.000 2.651 15 N HA -0.110 4.630 4.740 -0.000 0.000 0.193 15 N C 0.619 176.171 175.510 0.069 0.000 1.149 15 N CA 0.394 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 -0.008 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 -0.281 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 5.368 125.316 119.950 -0.004 0.000 2.557 17 F HA 0.091 4.617 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 -0.043 57.955 58.000 -0.004 0.000 1.169 17 F CB 0.407 39.405 39.000 -0.004 0.000 1.070 17 F HN 0.437 nan 8.300 nan 0.000 0.554 18 R N 4.337 124.442 120.500 -0.659 0.000 2.312 18 R HA 0.389 4.729 4.340 -0.000 0.000 0.311 18 R C 1.340 177.042 176.300 -0.997 0.000 1.004 18 R CA 0.025 55.773 56.100 -0.587 0.000 0.902 18 R CB 0.886 31.003 30.300 -0.305 0.000 1.073 18 R HN 0.835 nan 8.270 nan 0.000 0.457 19 G N 2.859 111.269 108.800 -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 0.869 45.692 45.100 -0.461 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 1.567 178.106 176.600 -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 -0.115 0.000 0.726 20 K HN 0.152 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 -0.624 175.711 176.300 0.059 0.000 1.003 21 D CA 0.412 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 0.125 121.378 121.223 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 52.650 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 0.151 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 -0.274 62.906 63.100 0.132 0.000 0.788 23 P CB 0.483 32.401 31.700 0.362 0.000 0.926 24 V N 2.677 122.615 119.914 0.040 0.000 2.427 24 V HA 0.195 4.315 4.120 -0.000 0.000 0.286 24 V C 1.083 177.137 176.094 -0.066 0.000 1.034 24 V CA 0.010 62.301 62.300 -0.015 0.000 0.893 24 V CB 1.030 32.833 31.823 -0.033 0.000 0.982 24 V HN 0.479 nan 8.190 nan 0.000 0.452 25 L N 1.709 122.880 121.223 -0.086 0.000 2.920 25 L HA 0.305 4.644 4.340 -0.000 0.000 0.257 25 L C 0.326 177.131 176.870 -0.108 0.000 1.150 25 L CA -0.094 54.657 54.840 -0.148 0.000 0.959 25 L CB 0.443 42.399 42.059 -0.172 0.000 1.321 25 L HN 0.599 nan 8.230 nan 0.000 0.555 26 D N 3.220 123.578 120.400 -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 41.402 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 1.344 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 0.938 122.159 121.223 -0.004 0.000 2.332 28 L HA 0.185 4.525 4.340 -0.000 0.000 0.219 28 L C 1.033 177.913 176.870 0.015 0.000 1.199 28 L CA 0.361 55.203 54.840 0.003 0.000 0.830 28 L CB -0.100 41.960 42.059 0.001 0.000 1.192 28 L HN 0.503 nan 8.230 nan 0.000 0.571 29 T N -1.834 112.728 114.554 0.014 0.000 2.883 29 T HA 0.216 4.566 4.350 -0.000 0.000 0.301 29 T C -1.019 173.689 174.700 0.014 0.000 1.158 29 T CA -0.776 61.333 62.100 0.015 0.000 1.007 29 T CB 1.410 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 3.269 123.676 120.400 0.012 0.000 2.419 30 D HA 0.272 4.912 4.640 -0.000 0.000 0.236 30 D C -1.585 174.720 176.300 0.008 0.000 1.165 30 D CA -0.591 53.416 54.000 0.011 0.000 0.882 30 D CB 0.865 41.666 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 61.794 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 0.108 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 64.466 63.100 0.001 0.000 0.763 32 P CB -0.592 31.109 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 -0.391 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 1.210 121.120 119.914 -0.007 0.000 2.447 34 V HA 0.512 4.632 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 -0.903 61.393 62.300 -0.008 0.000 0.850 34 V CB 1.756 33.580 31.823 0.001 0.000 1.005 34 V HN 0.598 nan 8.190 nan 0.000 0.426 35 R N 4.788 125.271 120.500 -0.028 0.000 2.229 35 R HA 0.471 4.811 4.340 -0.000 0.000 0.332 35 R C -0.448 175.810 176.300 -0.071 0.000 0.989 35 R CA -0.726 55.347 56.100 -0.045 0.000 0.842 35 R CB 0.655 30.934 30.300 -0.034 0.000 1.119 35 R HN 0.558 nan 8.270 nan 0.000 0.456 36 R N 3.450 123.889 120.500 -0.101 0.000 2.265 36 R HA 0.313 4.653 4.340 -0.000 0.000 0.314 36 R C -0.663 175.513 176.300 -0.208 0.000 1.053 36 R CA -0.465 55.543 56.100 -0.153 0.000 0.931 36 R CB 1.497 31.700 30.300 -0.162 0.000 1.024 36 R HN 0.344 nan 8.270 nan 0.000 0.457 37 V N 3.127 122.913 119.914 -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 -0.089 120.120 120.300 -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 1.092 58.988 58.100 -0.341 0.000 1.201 38 Y CB 0.272 38.590 38.460 -0.236 0.000 0.999 38 Y HN 0.570 nan 8.280 nan 0.000 0.541 39 H N -2.090 117.054 119.070 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 -0.593 55.495 56.048 0.067 0.000 1.139 39 H CB 2.052 31.856 29.762 0.069 0.000 1.838 39 H HN -0.032 nan 8.280 nan 0.000 0.550 40 I N -0.303 120.353 120.570 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 0.116 61.467 61.300 0.086 0.000 1.324 40 I CB 0.667 38.691 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 0.441 4.780 4.340 -0.000 0.000 0.252 41 Q C 0.424 176.483 176.000 0.098 0.000 0.926 41 Q CA -0.150 55.708 55.803 0.091 0.000 0.899 41 Q CB 1.738 30.530 28.738 0.089 0.000 1.250 41 Q HN 0.301 nan 8.270 nan 0.000 0.441 42 A N 0.954 123.815 122.820 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 1.116 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 -1.851 107.002 108.800 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 43.775 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 -1.129 176.139 177.300 -0.055 0.000 1.233 45 P CA -0.328 62.810 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 1.684 122.011 120.400 -0.121 0.000 2.456 46 D HA 0.104 4.744 4.640 -0.000 0.000 0.219 46 D C -1.496 174.558 176.300 -0.410 0.000 1.126 46 D CA -2.096 51.763 54.000 -0.235 0.000 0.890 46 D CB 0.623 41.408 40.800 -0.026 0.000 1.025 46 D HN 0.166 nan 8.370 nan 0.000 0.511 47 P HA -0.074 nan 4.420 nan 0.000 0.236 47 P C 0.866 177.687 177.300 -0.798 0.000 1.172 47 P CA 0.479 63.021 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 -0.881 118.851 119.950 -0.364 0.000 2.721 48 F HA 0.208 4.735 4.527 -0.000 0.000 0.301 48 F C 1.670 177.383 175.800 -0.145 0.000 1.096 48 F CA -0.220 57.656 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 2.502 122.290 119.800 -0.021 0.000 2.352 49 Q HA 0.156 4.496 4.340 -0.000 0.000 0.260 49 Q C -2.354 173.602 176.000 -0.072 0.000 0.976 49 Q CA -1.937 53.850 55.803 -0.028 0.000 0.881 49 Q CB 0.955 29.667 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 0.267 50 P C -2.371 174.870 177.300 -0.099 0.000 1.209 50 P CA -0.768 62.292 63.100 -0.067 0.000 0.763 50 P CB 0.174 31.850 31.700 -0.039 0.000 0.816 51 P HA 0.051 nan 4.420 nan 0.000 0.273 51 P C 0.048 177.250 177.300 -0.163 0.000 1.250 51 P CA -0.082 62.902 63.100 -0.193 0.000 0.793 51 P CB 0.686 32.257 31.700 -0.216 0.000 1.011 52 S N -0.736 114.821 115.700 -0.237 0.000 2.562 52 S HA 0.091 4.561 4.470 -0.000 0.000 0.221 52 S C 0.750 175.331 174.600 -0.032 0.000 0.975 52 S CA 0.293 58.422 58.200 -0.119 0.000 0.918 52 S CB -0.379 62.737 63.200 -0.140 0.000 0.772 52 S HN 0.269 nan 8.310 nan 0.000 0.531 53 L N 0.779 121.947 121.223 -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 0.795 42.864 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 -0.575 176.700 177.300 -0.042 0.000 1.340 54 P CA -0.255 62.827 63.100 -0.030 0.000 0.799 54 P CB 0.254 31.946 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 1.119 177.199 176.117 -0.063 0.000 1.197 55 I CA 0.673 61.930 61.300 -0.072 0.000 1.390 55 I CB -0.371 37.576 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 -0.207 174.432 174.700 -0.100 0.000 1.001 56 T CA -0.812 61.250 62.100 -0.064 0.000 1.041 56 T CB 1.995 70.876 68.868 0.020 0.000 1.028 56 T HN 0.249 nan 8.240 nan 0.000 0.511 57 V N 1.278 121.047 119.914 -0.242 0.000 2.638 57 V HA 0.505 4.625 4.120 -0.000 0.000 0.306 57 V C -1.450 174.384 176.094 -0.433 0.000 1.052 57 V CA -1.160 61.008 62.300 -0.219 0.000 0.885 57 V CB 1.104 32.853 31.823 -0.124 0.000 0.999 57 V HN 0.893 nan 8.190 nan 0.000 0.424 58 Y N 2.389 122.540 120.300 -0.250 0.000 2.446 58 Y HA 0.639 5.189 4.550 -0.000 0.000 0.338 58 Y C -0.611 175.375 175.900 0.143 0.000 1.055 58 Y CA -1.048 57.001 58.100 -0.085 0.000 1.101 58 Y CB 1.767 40.113 38.460 -0.190 0.000 1.221 58 Y HN 0.681 nan 8.280 nan 0.000 0.460 59 Y N 2.061 122.461 120.300 0.166 0.000 2.334 59 Y HA 0.753 5.303 4.550 -0.000 0.000 0.336 59 Y C -0.889 175.134 175.900 0.206 0.000 0.960 59 Y CA -1.432 56.763 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 5.864 128.616 122.820 -0.113 0.000 2.343 60 A HA 0.813 5.133 4.320 -0.000 0.000 0.316 60 A C -1.771 175.601 177.584 -0.353 0.000 1.104 60 A CA -0.637 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 2.625 122.328 119.914 -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 33.230 31.823 -0.387 0.000 0.999 61 V HN 0.833 nan 8.190 nan 0.000 0.426 62 L N 3.634 124.585 121.223 -0.453 0.000 2.270 62 L HA 0.462 4.802 4.340 -0.000 0.000 0.286 62 L C 1.112 177.654 176.870 -0.546 0.000 1.059 62 L CA 0.679 55.191 54.840 -0.545 0.000 0.839 62 L CB 0.627 42.360 42.059 -0.544 0.000 1.221 62 L HN 0.732 nan 8.230 nan 0.000 0.431 63 E N 3.798 123.442 120.200 -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 0.780 56.890 56.400 -0.482 0.000 0.818 63 E CB 0.250 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 -0.180 120.285 120.500 -0.057 0.000 2.439 64 R HA 0.386 4.726 4.340 -0.000 0.000 0.310 64 R C 0.461 176.838 176.300 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 0.232 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 1.212 178.907 177.584 0.185 0.000 1.211 65 A CA 1.751 53.869 52.037 0.135 0.000 0.657 65 A CB -0.482 18.583 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 0.345 4.915 4.570 -0.000 0.000 0.313 66 c C 1.409 175.858 174.090 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 41.129 42.510 0.550 0.000 1.926 66 c HN 0.376 nan 8.230 nan 0.000 0.595 67 R N 0.690 121.447 120.500 0.429 0.000 2.596 67 R HA 0.609 4.949 4.340 -0.000 0.000 0.216 67 R C -0.048 176.528 176.300 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 0.175 nan 8.270 nan 0.000 0.526 68 S N -0.303 115.621 115.700 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 1.715 121.670 119.914 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 61.408 62.300 0.048 0.000 0.937 69 V CB 1.561 33.375 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 0.635 4.975 4.340 -0.000 0.000 0.275 70 L C -0.990 175.839 176.870 -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 0.480 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 -0.359 54.281 54.840 -0.335 0.000 0.822 71 L CB 0.135 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 3.264 122.073 118.700 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 52.513 53.050 0.211 0.000 0.783 72 N CB 3.126 41.679 38.487 0.111 0.000 1.558 72 N HN 0.516 nan 8.380 nan 0.000 0.472 73 A N 1.098 123.930 122.820 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 -0.124 0.000 1.055 73 A CA -0.847 50.950 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 -0.248 177.074 177.300 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 32.264 31.700 0.071 0.000 1.040 75 S N -0.744 114.993 115.700 0.062 0.000 2.563 75 S HA 0.157 4.627 4.470 -0.000 0.000 0.279 75 S C -0.465 174.200 174.600 0.108 0.000 1.155 75 S CA -0.589 57.666 58.200 0.091 0.000 0.928 75 S CB 0.546 63.797 63.200 0.086 0.000 1.107 75 S HN 0.259 nan 8.310 nan 0.000 0.462 76 E N 2.818 123.122 120.200 0.173 0.000 2.320 76 E HA 0.218 4.568 4.350 -0.000 0.000 0.189 76 E C 1.325 177.972 176.600 0.078 0.000 1.100 76 E CA 0.324 56.803 56.400 0.131 0.000 1.009 76 E CB 0.023 29.841 29.700 0.197 0.000 1.145 76 E HN 0.565 nan 8.360 nan 0.000 0.454 77 A N 1.544 124.452 122.820 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 0.558 52.646 52.037 0.085 0.000 0.619 77 A CB -0.916 18.204 19.000 0.200 0.000 0.837 77 A HN 0.170 nan 8.150 nan 0.000 0.446 78 P HA -0.147 nan 4.420 nan 0.000 0.210 78 P C 1.258 178.486 177.300 -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 -0.737 119.004 119.800 -0.098 0.000 2.248 79 Q HA -0.162 4.178 4.340 -0.000 0.000 0.208 79 Q C 2.079 177.975 176.000 -0.174 0.000 0.984 79 Q CA 0.994 56.734 55.803 -0.105 0.000 0.875 79 Q CB -1.313 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 0.058 120.455 120.570 -0.289 0.000 2.248 80 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 80 I C 1.910 177.842 176.117 -0.309 0.000 1.107 80 I CA 0.974 61.995 61.300 -0.465 0.000 1.373 80 I CB -0.441 37.005 38.000 -0.922 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 63.421 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 0.520 121.004 120.500 -0.027 0.000 2.312 82 R HA -0.229 4.111 4.340 -0.000 0.000 0.270 82 R C 1.543 177.833 176.300 -0.017 0.000 1.165 82 R CA 1.687 57.782 56.100 -0.008 0.000 1.006 82 R CB -0.611 29.672 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 -0.613 174.239 174.900 -0.081 0.000 1.171 83 G CA -0.007 45.057 45.100 -0.060 0.000 0.937 83 G HN 0.314 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 -0.157 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 2.079 117.682 115.700 -0.161 0.000 2.558 85 S HA 0.033 4.503 4.470 -0.000 0.000 0.288 85 S C 0.780 175.280 174.600 -0.168 0.000 1.318 85 S CA 0.014 58.135 58.200 -0.132 0.000 1.056 85 S CB 0.623 63.761 63.200 -0.103 0.000 0.853 85 S HN 0.668 nan 8.310 nan 0.000 0.505 86 E N 2.952 123.078 120.200 -0.123 0.000 2.114 86 E HA -0.209 4.141 4.350 -0.000 0.000 0.199 86 E C 1.358 177.883 176.600 -0.124 0.000 1.008 86 E CA 2.132 58.461 56.400 -0.118 0.000 0.810 86 E CB -0.808 28.849 29.700 -0.071 0.000 0.739 86 E HN 0.916 nan 8.360 nan 0.000 0.456 87 D N -0.017 120.322 120.400 -0.102 0.000 2.137 87 D HA -0.175 4.465 4.640 -0.000 0.000 0.189 87 D C 2.099 178.333 176.300 -0.109 0.000 0.998 87 D CA 1.678 55.629 54.000 -0.083 0.000 0.839 87 D CB -0.528 40.233 40.800 -0.065 0.000 0.962 87 D HN 0.027 nan 8.370 nan 0.000 0.446 88 V N 0.595 120.416 119.914 -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 -0.195 0.000 1.038 88 V CB -0.550 31.138 31.823 -0.225 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 2.303 178.492 176.300 -0.184 0.000 1.145 89 R CA 1.850 57.596 56.100 -0.589 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 1.299 121.635 120.400 -0.106 0.000 2.360 90 K HA -0.179 4.141 4.320 -0.000 0.000 0.201 90 K C 0.753 177.370 176.600 0.029 0.000 1.046 90 K CA 1.153 57.427 56.287 -0.021 0.000 0.940 90 K CB 0.066 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 1.163 120.991 119.800 0.047 0.000 2.282 91 Q HA 0.344 4.684 4.340 -0.000 0.000 0.260 91 Q C -2.536 173.620 176.000 0.260 0.000 0.964 91 Q CA -3.017 52.857 55.803 0.118 0.000 0.880 91 Q CB 1.972 30.769 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 -1.632 175.820 177.300 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 -0.821 119.498 120.300 0.031 0.000 2.429 93 Y HA 0.600 5.150 4.550 -0.000 0.000 0.342 93 Y C -0.397 175.497 175.900 -0.009 0.000 1.004 93 Y CA -1.326 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 3.109 121.952 118.700 0.237 0.000 2.499 94 N HA 0.398 5.138 4.740 -0.000 0.000 0.281 94 N C -1.539 174.154 175.510 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 1.157 122.535 121.223 0.259 0.000 2.381 95 L HA 0.644 4.984 4.340 -0.000 0.000 0.268 95 L C -0.809 176.231 176.870 0.282 0.000 0.997 95 L CA -0.159 54.859 54.840 0.297 0.000 0.818 95 L CB 2.147 44.381 42.059 0.291 0.000 1.310 95 L HN 0.446 nan 8.230 nan 0.000 0.416 96 T N 5.605 120.291 114.554 0.220 0.000 2.952 96 T HA 0.685 5.035 4.350 -0.000 0.000 0.305 96 T C -0.842 173.938 174.700 0.134 0.000 1.064 96 T CA -0.263 61.948 62.100 0.185 0.000 1.008 96 T CB 1.330 70.267 68.868 0.115 0.000 1.078 96 T HN 0.499 nan 8.240 nan 0.000 0.459 97 I N 2.061 122.711 120.570 0.133 0.000 2.534 97 I HA 0.739 4.909 4.170 -0.000 0.000 0.288 97 I C -0.586 175.536 176.117 0.008 0.000 1.077 97 I CA -0.885 60.454 61.300 0.065 0.000 1.051 97 I CB 1.791 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 -2.251 175.174 177.584 -0.264 0.000 1.062 98 A CA -0.438 51.502 52.037 -0.162 0.000 0.686 98 A CB 1.179 20.051 19.000 -0.214 0.000 1.285 98 A HN 0.639 nan 8.150 nan 0.000 0.403 99 W N 0.235 121.256 121.300 -0.466 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 -0.260 56.840 57.345 -0.409 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 -0.011 175.694 175.800 -0.160 0.000 1.082 100 F CA -1.364 56.593 58.000 -0.070 0.000 0.929 100 F CB 1.695 40.626 39.000 -0.114 0.000 1.254 100 F HN -0.017 nan 8.300 nan 0.000 0.455 101 R N 2.669 123.148 120.500 -0.036 0.000 2.229 101 R HA 0.506 4.845 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 -0.469 55.431 56.100 -0.334 0.000 0.864 101 R CB 0.345 30.492 30.300 -0.254 0.000 1.085 101 R HN 0.480 nan 8.270 nan 0.000 0.453 102 M N 3.253 122.746 119.600 -0.178 0.000 2.180 102 M HA 0.408 4.888 4.480 -0.000 0.000 0.358 102 M C 0.581 176.853 176.300 -0.046 0.000 1.233 102 M CA -0.361 54.894 55.300 -0.076 0.000 1.114 102 M CB 0.992 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 1.074 109.883 108.800 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 -0.335 174.597 174.900 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 -0.384 108.441 108.800 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 -0.458 118.301 118.700 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 1.398 54.513 53.050 0.110 0.000 0.720 105 N CB -1.532 36.960 38.487 0.008 0.000 0.930 105 N HN 1.207 nan 8.380 nan 0.000 0.543 106 c N -2.834 115.956 118.600 0.317 0.000 3.275 106 c HA 0.929 5.499 4.570 -0.000 0.000 0.340 106 c C -0.763 173.560 174.090 0.387 0.000 1.366 106 c CA -0.641 55.913 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 -1.121 176.710 177.584 0.412 0.000 1.048 107 A CA -0.566 51.640 52.037 0.280 0.000 0.708 107 A CB 0.910 19.878 19.000 -0.052 0.000 1.274 107 A HN 1.025 nan 8.150 nan 0.000 0.410 108 I N 2.683 123.464 120.570 0.351 0.000 2.354 108 I HA 0.308 4.478 4.170 -0.000 0.000 0.286 108 I C -2.519 173.804 176.117 0.342 0.000 1.007 108 I CA -2.169 59.322 61.300 0.318 0.000 1.167 108 I CB 2.091 40.180 38.000 0.148 0.000 1.320 108 I HN 0.320 nan 8.210 nan 0.000 0.458 109 P HA 0.227 nan 4.420 nan 0.000 0.271 109 P C 0.471 177.761 177.300 -0.016 0.000 1.233 109 P CA 0.158 63.191 63.100 -0.112 0.000 0.764 109 P CB 0.865 32.577 31.700 0.020 0.000 0.825 110 I N 0.897 121.373 120.570 -0.158 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 1.048 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 0.349 nan 8.210 nan 0.000 0.438 111 T N 0.094 114.477 114.554 -0.287 0.000 2.957 111 T HA 0.507 4.857 4.350 -0.000 0.000 0.336 111 T C -1.705 172.753 174.700 -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 69.614 68.868 -1.371 0.000 1.319 111 T HN -0.250 nan 8.240 nan 0.000 0.485 112 V N 5.382 125.084 119.914 -0.354 0.000 2.532 112 V HA 0.484 4.604 4.120 -0.000 0.000 0.294 112 V C -0.430 175.544 176.094 -0.201 0.000 1.036 112 V CA -0.641 61.525 62.300 -0.223 0.000 0.876 112 V CB 1.606 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 4.270 123.774 119.600 -0.160 0.000 2.088 113 M HA 0.536 5.016 4.480 -0.000 0.000 0.346 113 M C -0.338 175.828 176.300 -0.224 0.000 1.111 113 M CA -0.135 55.027 55.300 -0.230 0.000 1.017 113 M CB 1.369 33.879 32.600 -0.150 0.000 1.568 113 M HN 0.547 nan 8.290 nan 0.000 0.445 114 E N 2.657 122.659 120.200 -0.331 0.000 2.176 114 E HA 0.480 4.830 4.350 -0.000 0.000 0.267 114 E C -1.646 174.766 176.600 -0.313 0.000 0.893 114 E CA -0.496 55.803 56.400 -0.170 0.000 0.761 114 E CB 1.886 31.548 29.700 -0.063 0.000 1.133 114 E HN 0.437 nan 8.360 nan 0.000 0.409 115 Y N 0.326 120.620 120.300 -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 -0.790 57.285 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 -0.524 114.074 114.554 0.075 0.000 2.786 116 T HA 0.357 4.707 4.350 -0.000 0.000 0.316 116 T C -1.115 173.537 174.700 -0.080 0.000 1.503 116 T CA -0.610 61.485 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 0.694 nan 8.240 nan 0.000 0.496 117 E N 0.448 120.594 120.200 -0.091 0.000 2.389 117 E HA -0.161 4.189 4.350 -0.000 0.000 0.243 117 E C -0.708 175.780 176.600 -0.187 0.000 1.154 117 E CA 0.637 56.982 56.400 -0.092 0.000 0.723 117 E CB -1.933 27.741 29.700 -0.043 0.000 1.261 117 E HN 0.690 nan 8.360 nan 0.000 0.390 118 c N 0.465 118.813 118.600 -0.419 0.000 2.452 118 c HA 0.512 5.082 4.570 -0.000 0.000 0.379 118 c C 0.959 174.798 174.090 -0.418 0.000 1.275 118 c CA -0.575 55.362 56.329 -0.653 0.000 2.056 118 c CB 1.182 42.738 42.510 -1.590 0.000 2.506 118 c HN 0.499 nan 8.230 nan 0.000 0.560 119 S N 0.740 116.333 115.700 -0.178 0.000 2.489 119 S HA 0.277 4.747 4.470 -0.000 0.000 0.277 119 S C 0.481 175.162 174.600 0.135 0.000 1.230 119 S CA -0.433 57.788 58.200 0.036 0.000 1.053 119 S CB 0.152 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 0.994 59.196 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 0.197 0.000 2.354 121 N HA -0.064 4.676 4.740 -0.000 0.000 0.179 121 N C 0.414 175.968 175.510 0.073 0.000 1.021 121 N CA 0.700 53.816 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 -0.430 120.009 120.400 0.064 0.000 2.240 122 K HA 0.327 4.647 4.320 -0.000 0.000 0.237 122 K C 0.098 176.718 176.600 0.032 0.000 1.027 122 K CA -0.669 55.637 56.287 0.031 0.000 0.937 122 K CB 1.115 33.617 32.500 0.003 0.000 1.171 122 K HN -0.065 nan 8.250 nan 0.000 0.479 123 S N 0.635 116.341 115.700 0.010 0.000 2.617 123 S HA 0.067 4.537 4.470 -0.000 0.000 0.259 123 S C -0.249 174.350 174.600 -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 0.444 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 1.489 56.311 54.840 -0.030 0.000 0.889 124 L CB -0.592 41.441 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 0.301 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 0.189 122.931 122.820 -0.129 0.000 2.305 126 A HA 0.473 4.793 4.320 -0.000 0.000 0.236 126 A C 1.253 178.805 177.584 -0.054 0.000 1.392 126 A CA 0.887 52.894 52.037 -0.050 0.000 1.205 126 A CB -1.185 17.796 19.000 -0.032 0.000 0.881 126 A HN 1.013 nan 8.150 nan 0.000 0.558 127 c N -0.554 118.012 118.600 -0.056 0.000 2.604 127 c HA 0.294 4.864 4.570 -0.000 0.000 0.396 127 c C -0.577 173.509 174.090 -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 0.032 177.327 177.300 -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 -0.623 119.941 120.570 -0.010 0.000 2.404 129 I HA 0.330 4.500 4.170 -0.000 0.000 0.293 129 I C 0.511 176.622 176.117 -0.010 0.000 0.992 129 I CA -0.692 60.599 61.300 -0.015 0.000 1.149 129 I CB 1.819 39.810 38.000 -0.015 0.000 1.315 129 I HN -0.192 nan 8.210 nan 0.000 0.446 130 R N 2.465 122.933 120.500 -0.054 0.000 2.817 130 R HA 0.613 4.953 4.340 -0.000 0.000 0.268 130 R C -0.908 175.282 176.300 -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 -1.389 113.005 114.554 -0.267 0.000 2.895 131 T HA 0.250 4.600 4.350 -0.000 0.000 0.283 131 T C -0.143 174.416 174.700 -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 70.493 68.868 -0.207 0.000 1.006 131 T HN 0.372 nan 8.240 nan 0.000 0.468 132 Q N 2.343 122.008 119.800 -0.226 0.000 2.289 132 Q HA 0.293 4.632 4.340 -0.000 0.000 0.273 132 Q C -2.491 173.432 176.000 -0.130 0.000 1.029 132 Q CA -1.567 54.129 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 0.538 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 3.396 123.820 120.500 -0.126 0.000 2.265 134 R HA 0.380 4.720 4.340 -0.000 0.000 0.319 134 R C -0.524 175.701 176.300 -0.125 0.000 1.006 134 R CA -0.140 55.928 56.100 -0.054 0.000 0.880 134 R CB 0.690 30.953 30.300 -0.061 0.000 1.077 134 R HN 0.565 nan 8.270 nan 0.000 0.454 135 W N 0.901 122.191 121.300 -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 -0.044 0.000 1.151 135 W CA -0.515 56.827 57.345 -0.005 0.000 1.111 135 W CB 1.559 31.021 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 -0.488 175.110 175.510 0.147 0.000 1.095 136 N CA -0.574 52.451 53.050 -0.041 0.000 0.993 136 N CB 0.995 39.422 38.487 -0.100 0.000 1.603 136 N HN 0.687 nan 8.380 nan 0.000 0.526 137 Y N 0.342 120.807 120.300 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 -1.414 37.234 38.460 0.314 0.000 0.893 137 Y HN 0.581 nan 8.280 nan 0.000 0.545 138 Y N 1.584 122.037 120.300 0.254 0.000 2.523 138 Y HA 0.063 4.613 4.550 -0.000 0.000 0.279 138 Y C 1.481 176.943 175.900 -0.731 0.000 1.139 138 Y CA 0.503 58.504 58.100 -0.165 0.000 1.296 138 Y CB -0.151 38.442 38.460 0.221 0.000 1.045 138 Y HN 0.377 nan 8.280 nan 0.000 0.538 139 D N -1.109 119.071 120.400 -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 0.387 53.874 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 -0.797 114.597 115.700 -0.511 0.000 2.700 140 S HA 0.143 4.613 4.470 -0.000 0.000 0.272 140 S C 0.122 174.688 174.600 -0.057 0.000 1.052 140 S CA -0.567 57.523 58.200 -0.182 0.000 1.317 140 S CB 0.125 63.337 63.200 0.019 0.000 1.212 140 S HN 0.460 nan 8.310 nan 0.000 0.675 141 F N -0.675 119.196 119.950 -0.132 0.000 3.083 141 F HA 0.620 5.147 4.527 0.000 0.000 0.355 141 F C -0.219 175.534 175.800 -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 1.003 116.299 115.700 -0.673 0.000 2.568 142 S HA 0.969 5.439 4.470 -0.000 0.000 0.293 142 S C -0.562 173.656 174.600 -0.636 0.000 1.089 142 S CA -0.239 57.565 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 0.883 123.392 122.820 -0.520 0.000 2.601 143 A HA 0.715 5.035 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 51.187 52.037 -0.185 0.000 0.671 143 A CB 0.397 19.311 19.000 -0.143 0.000 1.277 143 A HN 1.240 nan 8.150 nan 0.000 0.417 144 V N 0.318 120.216 119.914 -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 -0.086 0.000 1.029 144 V CB 0.871 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 2.097 117.765 115.700 -0.052 0.000 2.632 145 S HA 0.160 4.630 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 0.723 58.910 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 0.431 120.645 120.200 0.023 0.000 2.122 146 E HA -0.091 4.259 4.350 -0.000 0.000 0.190 146 E C 1.320 177.946 176.600 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 0.205 120.632 120.400 0.044 0.000 2.392 147 D HA -0.202 4.438 4.640 -0.000 0.000 0.228 147 D C 0.627 176.965 176.300 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 40.557 40.800 0.048 0.000 0.890 147 D HN 0.071 nan 8.370 nan 0.000 0.532 148 N N -0.855 117.894 118.700 0.082 0.000 2.863 148 N HA -0.153 4.587 4.740 -0.000 0.000 0.245 148 N C -0.559 175.049 175.510 0.164 0.000 1.001 148 N CA 0.520 53.640 53.050 0.117 0.000 0.901 148 N CB -0.808 37.736 38.487 0.095 0.000 1.124 148 N HN 0.213 nan 8.380 nan 0.000 0.582 149 L N -0.033 121.288 121.223 0.164 0.000 3.218 149 L HA 0.533 4.873 4.340 -0.000 0.000 0.279 149 L C 1.115 178.178 176.870 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 42.464 42.059 0.133 0.000 1.409 149 L HN 0.212 nan 8.230 nan 0.000 0.580 150 G N -1.235 107.758 108.800 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 0.951 120.492 119.950 -0.681 0.000 2.507 151 F HA 0.684 5.211 4.527 -0.000 0.000 0.328 151 F C -1.027 174.429 175.800 -0.573 0.000 1.136 151 F CA -1.096 56.304 58.000 -0.999 0.000 0.930 151 F CB 2.085 39.864 39.000 -2.035 0.000 1.166 151 F HN 0.386 nan 8.300 nan 0.000 0.436 152 L N 7.221 127.965 121.223 -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 -0.302 54.208 54.840 -0.549 0.000 0.824 152 L CB 1.199 43.008 42.059 -0.418 0.000 1.221 152 L HN 0.668 nan 8.230 nan 0.000 0.418 153 M N 4.376 123.773 119.600 -0.339 0.000 2.404 153 M HA 0.436 4.916 4.480 -0.000 0.000 0.338 153 M C -1.035 175.169 176.300 -0.160 0.000 1.150 153 M CA -0.576 54.666 55.300 -0.097 0.000 1.016 153 M CB 1.466 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 1.678 120.848 119.070 0.166 0.000 2.511 154 H HA 0.367 4.923 4.556 -0.000 0.000 0.328 154 H C 0.135 175.375 175.328 -0.147 0.000 1.044 154 H CA -0.258 55.809 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 4.196 127.030 122.820 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 -0.044 51.950 52.037 -0.072 0.000 0.765 155 A CB -1.698 17.093 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 0.282 177.560 177.300 -0.037 0.000 1.223 156 P CA 0.544 63.529 63.100 -0.191 0.000 0.784 156 P CB 0.873 32.614 31.700 0.069 0.000 0.923 157 A N 2.587 125.284 122.820 -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 1.091 120.862 119.950 -0.299 0.000 2.147 158 F HA -0.229 4.298 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 -0.264 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 57.607 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 -2.678 111.808 114.554 -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 62.319 62.100 0.209 0.000 1.063 160 T CB 0.040 69.116 68.868 0.346 0.000 0.948 160 T HN 0.122 nan 8.240 nan 0.000 0.506 161 A N 0.777 123.566 122.820 -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 0.382 52.429 52.037 0.017 0.000 0.757 161 A CB -0.728 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 0.501 109.434 108.800 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 -0.683 174.373 174.900 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 1.025 115.645 114.554 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 0.156 62.356 62.100 0.166 0.000 0.996 163 T CB 0.784 69.703 68.868 0.086 0.000 0.927 163 T HN 0.368 nan 8.240 nan 0.000 0.456 164 Y N 1.655 122.062 120.300 0.178 0.000 2.650 164 Y HA 0.808 5.358 4.550 -0.000 0.000 0.331 164 Y C -0.360 175.671 175.900 0.219 0.000 1.082 164 Y CA -1.681 56.522 58.100 0.171 0.000 1.171 164 Y CB 1.122 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 1.299 122.732 121.223 0.349 0.000 2.516 165 L HA 0.453 4.793 4.340 -0.000 0.000 0.267 165 L C -0.932 175.940 176.870 0.004 0.000 0.957 165 L CA -0.710 54.232 54.840 0.170 0.000 0.860 165 L CB 1.813 43.869 42.059 -0.005 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 -1.662 174.365 176.300 -0.454 0.000 1.004 166 R CA -0.546 55.045 56.100 -0.850 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 5.578 126.554 121.223 -0.412 0.000 2.349 167 L HA 0.478 4.818 4.340 -0.000 0.000 0.278 167 L C -1.459 175.288 176.870 -0.204 0.000 0.996 167 L CA -0.849 53.852 54.840 -0.231 0.000 0.825 167 L CB 1.886 43.906 42.059 -0.066 0.000 1.243 167 L HN 0.429 nan 8.230 nan 0.000 0.412 168 V N 5.024 124.818 119.914 -0.199 0.000 2.495 168 V HA 0.536 4.656 4.120 -0.000 0.000 0.298 168 V C -0.505 175.505 176.094 -0.139 0.000 1.031 168 V CA -0.679 61.557 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 4.973 125.375 120.400 0.003 0.000 2.581 169 K HA 0.532 4.852 4.320 -0.000 0.000 0.249 169 K C -1.832 174.883 176.600 0.192 0.000 0.966 169 K CA -0.640 55.668 56.287 0.036 0.000 0.811 169 K CB 1.515 34.008 32.500 -0.012 0.000 1.223 169 K HN 0.494 nan 8.250 nan 0.000 0.438 170 I N 4.995 125.768 120.570 0.339 0.000 2.330 170 I HA 0.201 4.371 4.170 -0.000 0.000 0.289 170 I C 0.808 177.071 176.117 0.244 0.000 1.001 170 I CA -0.191 61.264 61.300 0.259 0.000 1.193 170 I CB 0.179 38.248 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 0.480 176.082 175.510 0.153 0.000 0.420 171 N CA 2.182 55.340 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 -0.763 119.734 120.400 0.161 0.000 2.469 172 D HA 0.113 4.753 4.640 -0.000 0.000 0.213 172 D C -0.146 176.243 176.300 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 3.337 124.642 121.300 0.009 0.000 2.322 173 W HA 0.300 4.960 4.660 0.000 0.000 0.307 173 W C -0.041 176.469 176.519 -0.015 0.000 1.220 173 W CA -0.353 56.988 57.345 -0.007 0.000 1.210 173 W CB 0.726 30.177 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 -1.130 172.951 174.700 -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 3.328 122.995 120.200 -0.889 0.000 2.279 175 E HA 0.375 4.725 4.350 -0.000 0.000 0.252 175 E C -1.119 175.262 176.600 -0.366 0.000 0.894 175 E CA -0.652 55.367 56.400 -0.636 0.000 0.785 175 E CB 1.151 30.474 29.700 -0.628 0.000 1.237 175 E HN 0.718 nan 8.360 nan 0.000 0.418 176 I N 3.424 123.823 120.570 -0.287 0.000 2.353 176 I HA 0.229 4.399 4.170 -0.000 0.000 0.293 176 I C -0.005 176.008 176.117 -0.173 0.000 0.992 176 I CA -0.171 60.990 61.300 -0.232 0.000 1.268 176 I CB 1.776 39.636 38.000 -0.234 0.000 1.387 176 I HN 0.379 nan 8.210 nan 0.000 0.478 177 T N 5.571 120.032 114.554 -0.154 0.000 2.885 177 T HA 0.376 4.726 4.350 -0.000 0.000 0.285 177 T C -0.617 174.028 174.700 -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 1.217 120.918 119.800 -0.164 0.000 2.337 178 Q HA 0.639 4.979 4.340 -0.000 0.000 0.266 178 Q C -1.721 174.149 176.000 -0.217 0.000 1.023 178 Q CA -0.683 55.082 55.803 -0.062 0.000 0.829 178 Q CB 1.129 29.846 28.738 -0.035 0.000 1.306 178 Q HN 0.550 nan 8.270 nan 0.000 0.449 179 F N 2.735 122.825 119.950 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 1.363 40.540 39.000 0.295 0.000 1.190 179 F HN 0.335 nan 8.300 nan 0.000 0.448 180 I N 4.427 125.249 120.570 0.419 0.000 2.362 180 I HA 0.354 4.524 4.170 -0.000 0.000 0.289 180 I C -1.297 175.002 176.117 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 39.999 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 0.509 4.849 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 0.157 55.091 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 3.509 123.754 120.200 0.075 0.000 2.244 182 E HA 0.463 4.813 4.350 -0.000 0.000 0.266 182 E C -0.996 175.696 176.600 0.154 0.000 0.914 182 E CA -0.790 55.716 56.400 0.177 0.000 0.794 182 E CB 1.594 31.400 29.700 0.178 0.000 1.210 182 E HN 0.639 nan 8.360 nan 0.000 0.414 183 H N 0.410 119.545 119.070 0.108 0.000 2.630 183 H HA 0.439 4.995 4.556 -0.000 0.000 0.343 183 H C 0.323 175.706 175.328 0.092 0.000 1.232 183 H CA -0.684 55.429 56.048 0.108 0.000 1.294 183 H CB 1.943 31.853 29.762 0.248 0.000 1.746 183 H HN 0.340 nan 8.280 nan 0.000 0.593 184 R N -0.425 120.172 120.500 0.163 0.000 2.612 184 R HA 0.269 4.609 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 0.161 56.314 56.100 0.088 0.000 1.036 184 R CB 0.928 31.241 30.300 0.022 0.000 1.520 184 R HN 0.593 nan 8.270 nan 0.000 0.563 185 A N 0.904 123.767 122.820 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 -0.181 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 0.640 121.018 120.400 -0.038 0.000 2.147 186 K HA -0.017 4.303 4.320 -0.000 0.000 0.205 186 K C 0.933 177.458 176.600 -0.126 0.000 1.049 186 K CA 1.316 57.552 56.287 -0.086 0.000 0.936 186 K CB -0.002 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 -0.537 108.216 108.800 -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 -0.957 173.925 174.900 -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 -0.945 114.742 115.700 -0.023 0.000 2.576 188 S HA 0.157 4.627 4.470 -0.000 0.000 0.272 188 S C 0.991 175.590 174.600 -0.001 0.000 1.352 188 S CA -0.277 57.936 58.200 0.022 0.000 1.021 188 S CB 0.834 64.035 63.200 0.001 0.000 0.887 188 S HN 0.944 nan 8.310 nan 0.000 0.542 189 c N 2.653 121.263 118.600 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 56.172 56.329 0.003 0.000 1.903 189 c CB -0.451 42.089 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 1.056 177.406 176.600 -0.416 0.000 1.051 190 K CA 2.600 58.639 56.287 -0.413 0.000 0.929 190 K CB -0.364 31.666 32.500 -0.783 0.000 0.715 190 K HN 0.905 nan 8.250 nan 0.000 0.451 191 Y N -0.118 120.162 120.300 -0.033 0.000 2.457 191 Y HA 0.410 4.960 4.550 0.000 0.000 0.263 191 Y C 0.630 176.423 175.900 -0.179 0.000 1.164 191 Y CA -0.466 57.577 58.100 -0.095 0.000 1.274 191 Y CB 0.004 38.411 38.460 -0.088 0.000 1.097 191 Y HN 0.052 nan 8.280 nan 0.000 0.523 192 A N 1.844 124.618 122.820 -0.078 0.000 2.587 192 A HA 0.092 4.412 4.320 -0.000 0.000 0.235 192 A C 0.048 177.528 177.584 -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 4.231 125.299 121.223 -0.257 0.000 2.283 193 L HA 0.255 4.595 4.340 -0.000 0.000 0.287 193 L C -2.115 174.622 176.870 -0.223 0.000 1.073 193 L CA -1.710 53.017 54.840 -0.188 0.000 0.822 193 L CB 0.422 42.419 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 -0.311 176.953 177.300 -0.060 0.000 1.187 194 P CA 0.209 63.254 63.100 -0.092 0.000 0.767 194 P CB 0.439 32.113 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 0.161 177.029 176.870 -0.004 0.000 1.085 195 L CA -0.332 54.482 54.840 -0.043 0.000 0.813 195 L CB 0.315 42.291 42.059 -0.138 0.000 1.157 195 L HN 0.378 nan 8.230 nan 0.000 0.436 196 R N 6.693 127.230 120.500 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 1.526 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 3.512 124.031 120.570 -0.085 0.000 2.441 197 I HA 0.413 4.583 4.170 -0.000 0.000 0.295 197 I C -1.943 174.100 176.117 -0.124 0.000 0.994 197 I CA -2.406 58.723 61.300 -0.286 0.000 1.144 197 I CB 1.812 39.513 38.000 -0.499 0.000 1.314 197 I HN 0.207 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 61.901 63.100 0.016 0.000 0.790 198 P CB 0.200 31.955 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 1.276 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 61.914 63.200 0.042 0.000 0.773 200 S HN 0.106 nan 8.310 nan 0.000 0.507 201 A N 0.347 123.208 122.820 0.067 0.000 1.972 201 A HA 0.001 4.321 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 0.894 52.996 52.037 0.108 0.000 0.635 201 A CB -1.198 17.830 19.000 0.047 0.000 0.810 201 A HN 0.631 nan 8.150 nan 0.000 0.446 202 c N 2.407 121.041 118.600 0.057 0.000 2.459 202 c HA 0.480 5.050 4.570 -0.000 0.000 0.358 202 c C 0.528 174.666 174.090 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 39.975 42.510 0.057 0.000 2.132 202 c HN 0.430 nan 8.230 nan 0.000 0.536 203 L N 5.656 126.942 121.223 0.105 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 0.155 54.977 54.840 -0.029 0.000 0.828 203 L CB 0.600 42.463 42.059 -0.326 0.000 1.106 203 L HN 0.707 nan 8.230 nan 0.000 0.467 204 S N 1.576 117.227 115.700 -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 -1.298 56.835 58.200 -0.112 0.000 1.002 204 S CB 1.646 64.768 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 1.354 178.592 177.300 -0.103 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 -0.648 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 2.311 178.276 176.000 -0.057 0.000 0.984 206 Q CA 2.150 57.911 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 -0.071 122.677 122.820 -0.119 0.000 1.884 207 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 207 A C 1.910 179.401 177.584 -0.156 0.000 1.197 207 A CA 1.922 53.847 52.037 -0.187 0.000 0.637 207 A CB -1.153 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 -0.899 119.425 120.300 0.041 0.000 2.109 208 Y HA -0.236 4.314 4.550 -0.000 0.000 0.285 208 Y C 2.824 178.749 175.900 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 0.805 120.719 119.800 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 2.195 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 0.489 nan 8.270 nan 0.000 0.420 210 Q N -0.714 119.113 119.800 0.046 0.000 2.187 210 Q HA 0.137 4.477 4.340 -0.000 0.000 0.199 210 Q C -0.154 175.865 176.000 0.032 0.000 0.957 210 Q CA 1.127 56.944 55.803 0.023 0.000 0.857 210 Q CB 0.272 29.008 28.738 -0.003 0.000 0.929 210 Q HN 0.501 nan 8.270 nan 0.000 0.453 211 G N -1.139 107.690 108.800 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 -1.496 173.426 174.900 0.036 0.000 1.331 211 G CA -0.471 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 1.410 121.366 119.914 0.069 0.000 2.733 212 V HA 0.842 4.962 4.120 -0.000 0.000 0.306 212 V C 0.506 176.652 176.094 0.086 0.000 1.084 212 V CA -0.297 62.031 62.300 0.048 0.000 0.905 212 V CB 1.958 33.789 31.823 0.012 0.000 1.010 212 V HN 1.552 nan 8.190 nan 0.000 0.424 213 T N -0.090 114.502 114.554 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 1.599 70.483 68.868 0.026 0.000 0.967 213 T HN 1.026 nan 8.240 nan 0.000 0.476 214 V N -0.241 119.758 119.914 0.142 0.000 2.794 214 V HA -0.135 3.985 4.120 -0.000 0.000 0.260 214 V C 1.286 177.446 176.094 0.109 0.000 1.103 214 V CA 1.765 64.139 62.300 0.124 0.000 1.125 214 V CB -1.167 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 1.397 121.868 120.400 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 1.475 55.525 54.000 0.084 0.000 0.861 215 D CB -0.329 40.524 40.800 0.089 0.000 0.997 215 D HN 0.661 nan 8.370 nan 0.000 0.486 216 S N 1.279 117.006 115.700 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 1.212 59.431 58.200 0.032 0.000 1.014 216 S CB -0.956 62.257 63.200 0.021 0.000 0.836 216 S HN 0.564 nan 8.310 nan 0.000 0.466 217 I N -2.297 118.309 120.570 0.060 0.000 3.684 217 I HA 0.527 4.697 4.170 -0.000 0.000 0.304 217 I C 1.457 177.622 176.117 0.080 0.000 1.278 217 I CA 0.243 61.592 61.300 0.081 0.000 1.272 217 I CB -0.632 37.433 38.000 0.108 0.000 1.029 217 I HN 0.409 nan 8.210 nan 0.000 0.458 218 G N 1.576 110.409 108.800 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 0.059 45.176 45.100 0.028 0.000 0.665 218 G HN 0.407 nan 8.290 nan 0.000 0.528 219 M N -0.228 119.391 119.600 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 0.358 55.676 55.300 0.029 0.000 1.135 219 M CB 0.669 33.298 32.600 0.047 0.000 1.574 219 M HN 0.125 nan 8.290 nan 0.000 0.452 220 L N 5.113 126.364 121.223 0.047 0.000 2.354 220 L HA 0.599 4.939 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 -1.804 53.066 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 0.357 nan 4.420 nan 0.000 0.276 221 P C -0.805 176.499 177.300 0.007 0.000 1.235 221 P CA -0.302 62.823 63.100 0.043 0.000 0.772 221 P CB 0.845 32.576 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 4.884 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 55.007 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 0.270 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 1.544 177.368 175.800 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 -1.372 119.337 120.570 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 -1.944 59.439 61.300 0.138 0.000 1.305 224 I CB 0.581 38.629 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 -1.391 118.842 120.200 0.055 0.000 2.106 226 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 226 E C 1.725 178.321 176.600 -0.008 0.000 0.984 226 E CA 1.266 57.679 56.400 0.022 0.000 0.806 226 E CB -1.684 28.028 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 1.817 177.211 175.510 -0.192 0.000 1.024 227 N CA 1.563 54.579 53.050 -0.056 0.000 0.852 227 N CB -0.311 38.228 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 -0.144 0.000 0.969 228 Q CA 1.364 57.092 55.803 -0.125 0.000 0.838 228 Q CB -0.113 28.662 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 -0.505 113.983 114.554 -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 1.387 121.117 119.914 -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 1.738 63.825 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 0.733 123.448 122.820 -0.176 0.000 2.194 232 A HA -0.027 4.293 4.320 -0.000 0.000 0.220 232 A C 2.104 179.664 177.584 -0.039 0.000 1.162 232 A CA 2.325 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 -5.343 114.539 119.914 -0.054 0.000 3.432 233 V HA 0.208 4.328 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 0.405 62.673 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 2.923 123.166 120.300 -0.094 0.000 2.089 234 Y HA -0.160 4.390 4.550 0.000 0.000 0.282 234 Y C 2.620 178.486 175.900 -0.058 0.000 1.139 234 Y CA 2.286 60.339 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 0.934 116.491 115.700 -0.238 0.000 2.380 235 S HA -0.211 4.259 4.470 -0.000 0.000 0.229 235 S C 1.999 176.448 174.600 -0.253 0.000 1.043 235 S CA 1.605 59.629 58.200 -0.292 0.000 1.038 235 S CB -0.570 62.566 63.200 -0.105 0.000 0.872 235 S HN 0.385 nan 8.310 nan 0.000 0.456 236 L N 1.491 122.597 121.223 -0.195 0.000 2.005 236 L HA -0.016 4.324 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 1.566 56.289 54.840 -0.195 0.000 0.744 236 L CB -1.283 40.580 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 -0.052 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 0.946 57.175 56.287 -0.096 0.000 0.930 237 K CB -0.204 32.266 32.500 -0.049 0.000 0.716 237 K HN 0.225 nan 8.250 nan 0.000 0.444 238 I N 1.200 121.601 120.570 -0.283 0.000 2.264 238 I HA -0.193 3.977 4.170 -0.000 0.000 0.248 238 I C 2.091 178.084 176.117 -0.208 0.000 1.111 238 I CA 1.075 62.188 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 -0.007 122.690 122.820 -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 0.614 52.570 52.037 -0.136 0.000 0.824 239 A CB -0.774 18.190 19.000 -0.060 0.000 0.838 239 A HN 0.551 nan 8.150 nan 0.000 0.485 240 G N -1.228 107.383 108.800 -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 -0.436 173.928 174.900 -0.892 0.000 1.043 240 G CA 0.269 45.111 45.100 -0.429 0.000 1.300 240 G HN 1.096 nan 8.290 nan 0.000 0.518 241 W N 3.396 124.147 121.300 -0.914 0.000 2.666 241 W HA 0.714 5.374 4.660 -0.000 0.000 0.334 241 W C -0.035 176.128 176.519 -0.594 0.000 1.051 241 W CA -1.430 55.371 57.345 -0.905 0.000 1.224 241 W CB 1.072 30.208 29.460 -0.540 0.000 1.405 241 W HN 0.359 nan 8.180 nan 0.000 0.513 242 H N 4.715 123.411 119.070 -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 -1.252 0.000 1.433 242 H CA 0.130 55.783 56.048 -0.657 0.000 1.342 242 H CB -0.025 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 2.804 110.810 108.800 -1.323 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 -3.097 171.384 174.900 -0.699 0.000 1.432 243 G CA -1.194 42.957 45.100 -1.583 0.000 0.807 243 G HN 0.133 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 -0.548 62.423 63.100 -0.216 0.000 0.800 244 P CB 1.066 32.788 31.700 0.037 0.000 1.188 245 K N -0.894 119.476 120.400 -0.051 0.000 2.548 245 K HA 0.673 4.993 4.320 -0.000 0.000 0.282 245 K C -1.080 175.504 176.600 -0.026 0.000 1.006 245 K CA -1.120 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 2.756 125.541 122.820 -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 -0.841 176.431 177.300 -0.047 0.000 1.249 247 P CA -0.204 62.887 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 0.362 120.670 120.300 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 0.752 58.858 58.100 0.009 0.000 1.425 248 Y CB 0.510 38.966 38.460 -0.007 0.000 1.326 248 Y HN 0.394 nan 8.280 nan 0.000 0.580 249 T N -2.296 112.373 114.554 0.192 0.000 2.807 249 T HA 0.634 4.983 4.350 -0.000 0.000 0.277 249 T C -0.526 174.273 174.700 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 70.176 68.868 0.116 0.000 1.274 249 T HN 0.426 nan 8.240 nan 0.000 0.569 250 S N 1.163 116.984 115.700 0.203 0.000 2.578 250 S HA 0.742 5.212 4.470 -0.000 0.000 0.283 250 S C -0.115 174.685 174.600 0.334 0.000 1.195 250 S CA -0.846 57.532 58.200 0.297 0.000 1.050 250 S CB 1.110 64.573 63.200 0.439 0.000 1.012 250 S HN 1.045 nan 8.310 nan 0.000 0.511 251 T N -0.320 114.457 114.554 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 0.232 0.000 1.027 251 T CA -0.792 61.503 62.100 0.324 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 3.086 124.327 121.223 0.032 0.000 2.513 252 L HA 0.293 4.633 4.340 -0.000 0.000 0.272 252 L C -0.103 176.614 176.870 -0.254 0.000 1.187 252 L CA -0.443 54.083 54.840 -0.523 0.000 0.895 252 L CB 0.240 42.056 42.059 -0.405 0.000 1.147 252 L HN 0.616 nan 8.230 nan 0.000 0.483 253 L N 6.406 127.453 121.223 -0.293 0.000 2.418 253 L HA 0.356 4.696 4.340 -0.000 0.000 0.265 253 L C -1.836 174.939 176.870 -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 43.058 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 -2.365 174.882 177.300 -0.090 0.000 1.271 254 P CA -0.851 62.195 63.100 -0.090 0.000 0.795 254 P CB -0.211 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