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_A 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 0.697 121.230 120.500 0.055 0.000 2.296 16 R HA -0.008 4.332 4.340 -0.000 0.000 0.323 16 R C -0.766 175.590 176.300 0.094 0.000 1.067 16 R CA -0.498 55.642 56.100 0.066 0.000 0.946 16 R CB -0.280 30.036 30.300 0.025 0.000 0.991 16 R HN 0.100 nan 8.270 nan 0.000 0.448 17 F N 5.369 125.316 119.950 -0.004 0.000 2.557 17 F HA 0.091 4.618 4.527 -0.000 0.000 0.384 17 F C -0.278 175.519 175.800 -0.006 0.000 1.057 17 F CA -0.045 57.952 58.000 -0.004 0.000 1.169 17 F CB 0.408 39.406 39.000 -0.004 0.000 1.070 17 F HN 0.437 nan 8.300 nan 0.000 0.554 18 R N 4.338 124.443 120.500 -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 -0.996 0.000 1.004 18 R CA 0.024 55.771 56.100 -0.588 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 2.860 111.270 108.800 -0.649 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 0.868 45.691 45.100 -0.462 0.000 0.769 19 G HN 0.764 nan 8.290 nan 0.000 0.547 20 K N 0.244 120.517 120.400 -0.213 0.000 2.242 20 K HA -0.214 4.106 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 1.800 58.010 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 0.153 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 -0.625 175.710 176.300 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 -2.252 52.650 54.840 0.103 0.000 0.819 22 L CB 1.687 43.856 42.059 0.182 0.000 1.311 22 L HN -0.248 nan 8.230 nan 0.000 0.423 23 P HA 0.150 nan 4.420 nan 0.000 0.270 23 P C -1.020 176.332 177.300 0.087 0.000 1.227 23 P CA -0.273 62.906 63.100 0.132 0.000 0.788 23 P CB 0.482 32.399 31.700 0.362 0.000 0.926 24 V N 2.676 122.614 119.914 0.040 0.000 2.427 24 V HA 0.195 4.315 4.120 -0.000 0.000 0.286 24 V C 1.083 177.138 176.094 -0.066 0.000 1.034 24 V CA 0.010 62.301 62.300 -0.015 0.000 0.893 24 V CB 1.029 32.832 31.823 -0.033 0.000 0.982 24 V HN 0.479 nan 8.190 nan 0.000 0.452 25 L N 1.709 122.880 121.223 -0.086 0.000 2.920 25 L HA 0.305 4.645 4.340 -0.000 0.000 0.257 25 L C 0.325 177.131 176.870 -0.108 0.000 1.150 25 L CA -0.094 54.657 54.840 -0.148 0.000 0.959 25 L CB 0.444 42.400 42.059 -0.172 0.000 1.321 25 L HN 0.599 nan 8.230 nan 0.000 0.555 26 D N 3.219 123.577 120.400 -0.070 0.000 2.383 26 D HA -0.013 4.627 4.640 -0.000 0.000 0.275 26 D C 0.064 176.333 176.300 -0.051 0.000 1.344 26 D CA 0.579 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 2.587 122.365 119.800 -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 1.346 30.103 28.738 0.031 0.000 1.212 27 Q HN 0.399 nan 8.270 nan 0.000 0.436 28 L N 0.937 122.158 121.223 -0.004 0.000 2.332 28 L HA 0.185 4.525 4.340 -0.000 0.000 0.219 28 L C 1.033 177.912 176.870 0.015 0.000 1.199 28 L CA 0.360 55.201 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 -1.833 112.729 114.554 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 1.410 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 3.271 123.678 120.400 0.012 0.000 2.419 30 D HA 0.272 4.912 4.640 -0.000 0.000 0.236 30 D C -1.585 174.719 176.300 0.008 0.000 1.165 30 D CA -0.590 53.416 54.000 0.010 0.000 0.882 30 D CB 0.864 41.665 40.800 0.001 0.000 1.201 30 D HN 0.393 nan 8.370 nan 0.000 0.443 31 P HA 0.312 nan 4.420 nan 0.000 0.282 31 P C -2.687 174.616 177.300 0.004 0.000 1.287 31 P CA -1.312 61.793 63.100 0.008 0.000 0.792 31 P CB -0.492 31.215 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 31.108 31.700 0.001 0.000 0.776 33 G N 2.158 110.956 108.800 -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 44.706 45.100 -0.004 0.000 1.098 33 G HN 0.491 nan 8.290 nan 0.000 0.511 34 V N 1.207 121.117 119.914 -0.007 0.000 2.447 34 V HA 0.512 4.632 4.120 -0.000 0.000 0.292 34 V C 0.509 176.590 176.094 -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 33.580 31.823 0.000 0.000 1.005 34 V HN 0.598 nan 8.190 nan 0.000 0.426 35 R N 4.788 125.271 120.500 -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 3.449 123.889 120.500 -0.101 0.000 2.265 36 R HA 0.314 4.654 4.340 -0.000 0.000 0.314 36 R C -0.662 175.513 176.300 -0.208 0.000 1.053 36 R CA -0.466 55.543 56.100 -0.152 0.000 0.931 36 R CB 1.498 31.701 30.300 -0.162 0.000 1.024 36 R HN 0.344 nan 8.270 nan 0.000 0.457 37 V N 3.124 122.910 119.914 -0.214 0.000 2.914 37 V HA 0.255 4.375 4.120 -0.000 0.000 0.314 37 V C 0.708 176.641 176.094 -0.269 0.000 1.084 37 V CA -0.783 61.388 62.300 -0.215 0.000 0.963 37 V CB 1.796 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 -0.094 120.115 120.300 -0.152 0.000 2.314 38 Y HA 0.059 4.609 4.550 -0.000 0.000 0.293 38 Y C 1.110 176.590 175.900 -0.701 0.000 1.129 38 Y CA 1.091 58.986 58.100 -0.341 0.000 1.201 38 Y CB 0.273 38.591 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 2.051 31.855 29.762 0.069 0.000 1.838 39 H HN -0.032 nan 8.280 nan 0.000 0.550 40 I N -0.304 120.352 120.570 0.143 0.000 4.079 40 I HA -0.010 4.160 4.170 -0.000 0.000 0.276 40 I C -0.114 176.059 176.117 0.093 0.000 1.146 40 I CA 0.116 61.467 61.300 0.086 0.000 1.324 40 I CB 0.666 38.690 38.000 0.040 0.000 1.638 40 I HN 0.284 nan 8.210 nan 0.000 0.436 41 Q N 1.249 121.109 119.800 0.100 0.000 2.222 41 Q HA 0.440 4.780 4.340 -0.000 0.000 0.252 41 Q C 0.424 176.483 176.000 0.098 0.000 0.926 41 Q CA -0.150 55.708 55.803 0.091 0.000 0.899 41 Q CB 1.737 30.529 28.738 0.089 0.000 1.250 41 Q HN 0.301 nan 8.270 nan 0.000 0.441 42 A N 0.953 123.814 122.820 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 -1.850 107.003 108.800 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 -1.140 173.845 174.900 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 0.897 122.238 121.223 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 -1.599 53.381 54.840 0.234 0.000 0.802 44 L CB 1.488 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 -1.129 176.138 177.300 -0.055 0.000 1.233 45 P CA -0.328 62.809 63.100 0.062 0.000 0.789 45 P CB 0.433 32.165 31.700 0.054 0.000 0.951 46 D N 1.684 122.011 120.400 -0.121 0.000 2.456 46 D HA 0.104 4.744 4.640 -0.000 0.000 0.219 46 D C -1.497 174.557 176.300 -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 0.866 177.687 177.300 -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 -1.613 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 1.671 177.384 175.800 -0.145 0.000 1.096 48 F CA -0.219 57.657 58.000 -0.206 0.000 1.308 48 F CB 0.053 38.977 39.000 -0.127 0.000 1.086 48 F HN -0.122 nan 8.300 nan 0.000 0.587 49 Q N 2.499 122.287 119.800 -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 -1.936 53.850 55.803 -0.028 0.000 0.881 49 Q CB 0.957 29.669 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 -2.371 174.870 177.300 -0.099 0.000 1.215 50 P CA -0.770 62.290 63.100 -0.067 0.000 0.763 50 P CB 0.176 31.852 31.700 -0.039 0.000 0.806 51 P HA 0.051 nan 4.420 nan 0.000 0.273 51 P C 0.049 177.251 177.300 -0.163 0.000 1.250 51 P CA -0.079 62.905 63.100 -0.193 0.000 0.793 51 P CB 0.686 32.256 31.700 -0.216 0.000 1.011 52 S N -0.734 114.824 115.700 -0.237 0.000 2.562 52 S HA 0.091 4.561 4.470 -0.000 0.000 0.221 52 S C 0.751 175.332 174.600 -0.032 0.000 0.975 52 S CA 0.293 58.422 58.200 -0.119 0.000 0.918 52 S CB -0.378 62.738 63.200 -0.139 0.000 0.772 52 S HN 0.270 nan 8.310 nan 0.000 0.531 53 L N 0.777 121.946 121.223 -0.090 0.000 2.277 53 L HA 0.597 4.937 4.340 -0.000 0.000 0.254 53 L C -2.820 174.024 176.870 -0.043 0.000 1.044 53 L CA -2.268 52.563 54.840 -0.014 0.000 0.842 53 L CB 0.792 42.862 42.059 0.017 0.000 1.422 53 L HN -0.255 nan 8.230 nan 0.000 0.422 54 P HA 0.408 nan 4.420 nan 0.000 0.291 54 P C -0.575 176.700 177.300 -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 1.119 177.198 176.117 -0.063 0.000 1.197 55 I CA 0.673 61.930 61.300 -0.072 0.000 1.390 55 I CB -0.373 37.574 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 -0.207 174.433 174.700 -0.100 0.000 1.001 56 T CA -0.812 61.250 62.100 -0.063 0.000 1.041 56 T CB 1.996 70.876 68.868 0.021 0.000 1.028 56 T HN 0.249 nan 8.240 nan 0.000 0.511 57 V N 1.276 121.045 119.914 -0.241 0.000 2.709 57 V HA 0.505 4.625 4.120 -0.000 0.000 0.308 57 V C -1.451 174.384 176.094 -0.432 0.000 1.062 57 V CA -1.160 61.008 62.300 -0.219 0.000 0.901 57 V CB 1.106 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 2.387 122.537 120.300 -0.250 0.000 2.446 58 Y HA 0.639 5.189 4.550 -0.000 0.000 0.338 58 Y C -0.612 175.374 175.900 0.143 0.000 1.055 58 Y CA -1.048 57.001 58.100 -0.085 0.000 1.101 58 Y CB 1.767 40.114 38.460 -0.189 0.000 1.221 58 Y HN 0.681 nan 8.280 nan 0.000 0.460 59 Y N 2.061 122.461 120.300 0.166 0.000 2.334 59 Y HA 0.753 5.303 4.550 -0.000 0.000 0.336 59 Y C -0.889 175.135 175.900 0.206 0.000 0.960 59 Y CA -1.432 56.764 58.100 0.160 0.000 1.164 59 Y CB 0.655 39.165 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 0.814 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 0.071 0.000 1.213 60 A HN 0.527 nan 8.150 nan 0.000 0.456 61 V N 2.627 122.329 119.914 -0.352 0.000 2.656 61 V HA 0.440 4.560 4.120 -0.000 0.000 0.307 61 V C -0.733 175.106 176.094 -0.425 0.000 1.051 61 V CA -0.547 61.526 62.300 -0.379 0.000 0.893 61 V CB 1.639 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 3.635 124.587 121.223 -0.453 0.000 2.270 62 L HA 0.462 4.802 4.340 -0.000 0.000 0.286 62 L C 1.112 177.654 176.870 -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 -0.544 0.000 1.221 62 L HN 0.732 nan 8.230 nan 0.000 0.431 63 E N 3.799 123.443 120.200 -0.926 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 0.250 29.669 29.700 -0.469 0.000 0.758 63 E HN 0.536 nan 8.360 nan 0.000 0.467 64 R N -0.179 120.286 120.500 -0.057 0.000 2.439 64 R HA 0.386 4.726 4.340 -0.000 0.000 0.310 64 R C 0.461 176.838 176.300 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 0.233 0.000 1.171 64 R HN -0.002 nan 8.270 nan 0.000 0.449 65 A N 1.933 124.822 122.820 0.115 0.000 1.929 65 A HA -0.239 4.081 4.320 -0.000 0.000 0.221 65 A C 1.212 178.907 177.584 0.185 0.000 1.211 65 A CA 1.751 53.869 52.037 0.135 0.000 0.657 65 A CB -0.483 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 -0.271 118.487 118.600 0.262 0.000 2.525 66 c HA 0.345 4.915 4.570 -0.000 0.000 0.313 66 c C 1.409 175.859 174.090 0.600 0.000 1.311 66 c CA -0.875 55.727 56.329 0.456 0.000 1.725 66 c CB -1.712 41.128 42.510 0.551 0.000 1.926 66 c HN 0.376 nan 8.230 nan 0.000 0.595 67 R N 0.689 121.447 120.500 0.430 0.000 2.751 67 R HA 0.609 4.949 4.340 -0.000 0.000 0.217 67 R C -0.048 176.528 176.300 0.459 0.000 1.436 67 R CA -0.124 56.238 56.100 0.436 0.000 1.006 67 R CB -0.023 30.537 30.300 0.433 0.000 2.065 67 R HN 0.175 nan 8.270 nan 0.000 0.525 68 S N -0.303 115.621 115.700 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 1.714 121.669 119.914 0.068 0.000 2.823 69 V HA 0.755 4.875 4.120 -0.000 0.000 0.312 69 V C -1.119 174.948 176.094 -0.044 0.000 1.072 69 V CA -0.921 61.407 62.300 0.048 0.000 0.937 69 V CB 1.561 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 4.038 125.245 121.223 -0.027 0.000 2.376 70 L HA 0.635 4.974 4.340 -0.000 0.000 0.275 70 L C -0.990 175.840 176.870 -0.067 0.000 0.987 70 L CA -0.226 54.564 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 -0.453 176.300 176.870 -0.195 0.000 1.073 71 L CA -0.358 54.281 54.840 -0.335 0.000 0.822 71 L CB 0.133 41.669 42.059 -0.872 0.000 1.186 71 L HN 0.759 nan 8.230 nan 0.000 0.436 72 N N 3.264 122.073 118.700 0.182 0.000 2.242 72 N HA 0.857 5.597 4.740 -0.000 0.000 0.292 72 N C -1.347 174.275 175.510 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 1.098 123.929 122.820 0.019 0.000 2.599 73 A HA 0.648 4.968 4.320 -0.000 0.000 0.294 73 A C -2.987 174.523 177.584 -0.123 0.000 1.055 73 A CA -0.847 50.950 52.037 -0.400 0.000 0.683 73 A CB 0.464 18.730 19.000 -1.223 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 -0.087 63.029 63.100 0.026 0.000 0.802 74 P CB 0.520 32.263 31.700 0.071 0.000 1.040 75 S N -0.748 114.990 115.700 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 63.798 63.200 0.086 0.000 1.107 75 S HN 0.259 nan 8.310 nan 0.000 0.462 76 E N 2.816 123.120 120.200 0.173 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 56.801 56.400 0.131 0.000 1.009 76 E CB 0.026 29.845 29.700 0.197 0.000 1.145 76 E HN 0.565 nan 8.360 nan 0.000 0.454 77 A N 1.544 124.452 122.820 0.147 0.000 1.878 77 A HA 0.067 4.387 4.320 -0.000 0.000 0.213 77 A C -0.374 177.144 177.584 -0.112 0.000 1.192 77 A CA 0.558 52.646 52.037 0.085 0.000 0.619 77 A CB -0.917 18.204 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 -0.739 119.002 119.800 -0.098 0.000 2.248 79 Q HA -0.162 4.178 4.340 -0.000 0.000 0.208 79 Q C 2.079 177.974 176.000 -0.174 0.000 0.984 79 Q CA 0.993 56.733 55.803 -0.105 0.000 0.875 79 Q CB -1.312 27.380 28.738 -0.077 0.000 0.910 79 Q HN 0.270 nan 8.270 nan 0.000 0.433 80 I N 0.057 120.453 120.570 -0.289 0.000 2.248 80 I HA -0.240 3.929 4.170 -0.000 0.000 0.248 80 I C 1.910 177.841 176.117 -0.310 0.000 1.107 80 I CA 0.973 61.994 61.300 -0.465 0.000 1.373 80 I CB -0.440 37.007 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 1.195 63.419 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 0.521 121.004 120.500 -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 -0.612 174.239 174.900 -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 -0.176 0.000 1.142 84 A CA -0.093 51.850 52.037 -0.156 0.000 0.812 84 A CB 0.509 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 2.082 117.685 115.700 -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 0.622 63.760 63.200 -0.103 0.000 0.853 85 S HN 0.668 nan 8.310 nan 0.000 0.505 86 E N 2.955 123.081 120.200 -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 2.133 58.463 56.400 -0.117 0.000 0.810 86 E CB -0.809 28.848 29.700 -0.071 0.000 0.739 86 E HN 0.916 nan 8.360 nan 0.000 0.456 87 D N -0.015 120.324 120.400 -0.102 0.000 2.137 87 D HA -0.176 4.464 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 1.679 55.630 54.000 -0.083 0.000 0.839 87 D CB -0.529 40.231 40.800 -0.065 0.000 0.962 87 D HN 0.027 nan 8.370 nan 0.000 0.446 88 V N 0.593 120.414 119.914 -0.154 0.000 2.332 88 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 88 V C 2.354 178.246 176.094 -0.337 0.000 1.055 88 V CA 1.804 63.987 62.300 -0.196 0.000 1.038 88 V CB -0.549 31.138 31.823 -0.226 0.000 0.651 88 V HN 0.186 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 1.847 57.593 56.100 -0.590 0.000 0.976 89 R CB -0.571 29.509 30.300 -0.367 0.000 0.866 89 R HN 0.685 nan 8.270 nan 0.000 0.449 90 K N 1.298 121.634 120.400 -0.106 0.000 2.360 90 K HA -0.179 4.141 4.320 -0.000 0.000 0.201 90 K C 0.752 177.370 176.600 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 1.162 120.990 119.800 0.047 0.000 2.282 91 Q HA 0.344 4.684 4.340 -0.000 0.000 0.260 91 Q C -2.537 173.619 176.000 0.260 0.000 0.964 91 Q CA -3.017 52.856 55.803 0.118 0.000 0.880 91 Q CB 1.974 30.771 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 0.213 31.950 31.700 0.062 0.000 0.949 93 Y N -0.814 119.505 120.300 0.032 0.000 2.429 93 Y HA 0.599 5.149 4.550 -0.000 0.000 0.342 93 Y C -0.397 175.498 175.900 -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 3.112 121.955 118.700 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 1.158 122.536 121.223 0.259 0.000 2.381 95 L HA 0.645 4.985 4.340 -0.000 0.000 0.268 95 L C -0.808 176.231 176.870 0.282 0.000 0.997 95 L CA -0.159 54.860 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 5.604 120.290 114.554 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 61.948 62.100 0.185 0.000 1.008 96 T CB 1.329 70.266 68.868 0.115 0.000 1.078 96 T HN 0.499 nan 8.240 nan 0.000 0.459 97 I N 2.064 122.714 120.570 0.133 0.000 2.534 97 I HA 0.739 4.909 4.170 -0.000 0.000 0.288 97 I C -0.584 175.538 176.117 0.009 0.000 1.077 97 I CA -0.884 60.455 61.300 0.065 0.000 1.051 97 I CB 1.789 39.883 38.000 0.156 0.000 1.234 97 I HN 0.806 nan 8.210 nan 0.000 0.425 98 A N 5.397 128.161 122.820 -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 1.180 20.052 19.000 -0.213 0.000 1.285 98 A HN 0.639 nan 8.150 nan 0.000 0.403 99 W N 0.233 121.254 121.300 -0.465 0.000 2.706 99 W HA 0.796 5.456 4.660 -0.000 0.000 0.346 99 W C -0.947 175.189 176.519 -0.639 0.000 1.071 99 W CA -0.259 56.841 57.345 -0.408 0.000 1.206 99 W CB 1.562 30.724 29.460 -0.497 0.000 1.413 99 W HN 0.507 nan 8.180 nan 0.000 0.542 100 F N 1.225 121.181 119.950 0.010 0.000 2.588 100 F HA 0.475 5.002 4.527 -0.000 0.000 0.310 100 F C -0.011 175.693 175.800 -0.160 0.000 1.082 100 F CA -1.364 56.594 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 -0.017 nan 8.300 nan 0.000 0.455 101 R N 2.670 123.149 120.500 -0.036 0.000 2.229 101 R HA 0.506 4.846 4.340 -0.000 0.000 0.328 101 R C -1.155 175.063 176.300 -0.136 0.000 1.009 101 R CA -0.470 55.429 56.100 -0.334 0.000 0.864 101 R CB 0.345 30.493 30.300 -0.253 0.000 1.085 101 R HN 0.480 nan 8.270 nan 0.000 0.453 102 M N 3.251 122.745 119.600 -0.178 0.000 2.180 102 M HA 0.408 4.888 4.480 -0.000 0.000 0.358 102 M C 0.581 176.854 176.300 -0.046 0.000 1.233 102 M CA -0.360 54.894 55.300 -0.076 0.000 1.114 102 M CB 0.991 33.549 32.600 -0.070 0.000 1.594 102 M HN 0.783 nan 8.290 nan 0.000 0.467 103 G N 1.073 109.882 108.800 0.015 0.000 2.788 103 G HA2 0.643 4.603 3.960 -0.000 0.000 0.293 103 G HA3 0.643 4.603 3.960 -0.000 0.000 0.293 103 G C -0.336 174.597 174.900 0.054 0.000 1.305 103 G CA -0.868 44.247 45.100 0.025 0.000 1.005 103 G HN 0.848 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 0.265 4.225 3.960 -0.000 0.000 0.281 104 G HA3 0.265 4.225 3.960 -0.000 0.000 0.281 104 G C 0.596 175.535 174.900 0.064 0.000 1.085 104 G CA 0.816 45.944 45.100 0.045 0.000 1.211 104 G HN 1.296 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 0.042 175.633 175.510 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 36.960 38.487 0.009 0.000 0.930 105 N HN 1.208 nan 8.380 nan 0.000 0.543 106 c N -2.839 115.951 118.600 0.317 0.000 3.275 106 c HA 0.929 5.499 4.570 -0.000 0.000 0.340 106 c C -0.765 173.558 174.090 0.387 0.000 1.366 106 c CA -0.641 55.914 56.329 0.376 0.000 1.227 106 c CB 1.290 43.901 42.510 0.168 0.000 1.512 106 c HN 0.781 nan 8.230 nan 0.000 0.461 107 A N 0.831 123.907 122.820 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 0.911 19.880 19.000 -0.052 0.000 1.274 107 A HN 1.025 nan 8.150 nan 0.000 0.410 108 I N 2.680 123.461 120.570 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 -2.168 59.322 61.300 0.317 0.000 1.167 108 I CB 2.093 40.182 38.000 0.148 0.000 1.320 108 I HN 0.320 nan 8.210 nan 0.000 0.458 109 P HA 0.228 nan 4.420 nan 0.000 0.271 109 P C 0.470 177.760 177.300 -0.016 0.000 1.233 109 P CA 0.157 63.189 63.100 -0.113 0.000 0.764 109 P CB 0.867 32.579 31.700 0.020 0.000 0.825 110 I N 0.895 121.371 120.570 -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 0.328 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 0.093 114.475 114.554 -0.286 0.000 2.957 111 T HA 0.507 4.857 4.350 -0.000 0.000 0.336 111 T C -1.705 172.752 174.700 -0.404 0.000 1.462 111 T CA -0.417 61.358 62.100 -0.541 0.000 1.073 111 T CB 1.570 69.616 68.868 -1.371 0.000 1.319 111 T HN -0.250 nan 8.240 nan 0.000 0.485 112 V N 5.379 125.081 119.914 -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 1.605 33.340 31.823 -0.147 0.000 1.012 112 V HN 0.909 nan 8.190 nan 0.000 0.432 113 M N 4.269 123.773 119.600 -0.160 0.000 2.088 113 M HA 0.536 5.016 4.480 -0.000 0.000 0.346 113 M C -0.336 175.830 176.300 -0.224 0.000 1.111 113 M CA -0.133 55.029 55.300 -0.230 0.000 1.017 113 M CB 1.364 33.874 32.600 -0.150 0.000 1.568 113 M HN 0.546 nan 8.290 nan 0.000 0.445 114 E N 2.659 122.661 120.200 -0.331 0.000 2.176 114 E HA 0.480 4.830 4.350 -0.000 0.000 0.267 114 E C -1.646 174.767 176.600 -0.312 0.000 0.893 114 E CA -0.496 55.803 56.400 -0.169 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 0.328 120.622 120.300 -0.010 0.000 2.621 115 Y HA 0.673 5.223 4.550 -0.000 0.000 0.334 115 Y C 0.498 176.365 175.900 -0.055 0.000 1.074 115 Y CA -0.789 57.286 58.100 -0.042 0.000 1.149 115 Y CB 2.268 40.694 38.460 -0.056 0.000 1.302 115 Y HN 0.386 nan 8.280 nan 0.000 0.501 116 T N -0.525 114.073 114.554 0.075 0.000 2.786 116 T HA 0.357 4.707 4.350 -0.000 0.000 0.316 116 T C -1.114 173.538 174.700 -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 70.040 68.868 0.018 0.000 1.415 116 T HN 0.695 nan 8.240 nan 0.000 0.496 117 E N 0.447 120.592 120.200 -0.091 0.000 2.389 117 E HA -0.161 4.189 4.350 -0.000 0.000 0.243 117 E C -0.707 175.781 176.600 -0.187 0.000 1.154 117 E CA 0.638 56.983 56.400 -0.092 0.000 0.723 117 E CB -1.934 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 0.464 118.812 118.600 -0.420 0.000 2.452 118 c HA 0.512 5.082 4.570 -0.000 0.000 0.379 118 c C 0.959 174.799 174.090 -0.418 0.000 1.275 118 c CA -0.575 55.362 56.329 -0.653 0.000 2.056 118 c CB 1.181 42.737 42.510 -1.591 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 0.481 175.162 174.600 0.135 0.000 1.230 119 S CA -0.433 57.788 58.200 0.036 0.000 1.053 119 S CB 0.153 63.375 63.200 0.037 0.000 0.955 119 S HN 0.661 nan 8.310 nan 0.000 0.488 120 Y N 3.777 124.186 120.300 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 0.994 59.195 58.100 0.169 0.000 1.321 120 Y CB -0.302 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 -0.134 118.684 118.700 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 0.701 53.818 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 -0.430 120.008 120.400 0.064 0.000 2.240 122 K HA 0.327 4.647 4.320 -0.000 0.000 0.237 122 K C 0.100 176.719 176.600 0.032 0.000 1.027 122 K CA -0.669 55.637 56.287 0.031 0.000 0.937 122 K CB 1.114 33.616 32.500 0.003 0.000 1.171 122 K HN -0.065 nan 8.250 nan 0.000 0.479 123 S N 0.634 116.340 115.700 0.010 0.000 2.617 123 S HA 0.067 4.537 4.470 -0.000 0.000 0.259 123 S C -0.248 174.351 174.600 -0.001 0.000 1.301 123 S CA -0.643 57.559 58.200 0.002 0.000 0.984 123 S CB 0.278 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 1.966 123.180 121.223 -0.015 0.000 2.477 124 L HA 0.443 4.783 4.340 -0.000 0.000 0.272 124 L C 1.252 178.035 176.870 -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 0.301 45.039 45.100 -0.604 0.000 0.632 125 G HN 1.262 nan 8.290 nan 0.000 0.529 126 A N 0.187 122.930 122.820 -0.129 0.000 2.305 126 A HA 0.473 4.793 4.320 -0.000 0.000 0.236 126 A C 1.254 178.805 177.584 -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 -0.555 118.012 118.600 -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 0.523 42.989 42.510 -0.073 0.000 2.633 127 c HN 0.487 nan 8.230 nan 0.000 0.620 128 P HA -0.029 nan 4.420 nan 0.000 0.215 128 P C 0.033 177.327 177.300 -0.009 0.000 1.157 128 P CA 1.317 64.407 63.100 -0.016 0.000 0.868 128 P CB 0.120 31.806 31.700 -0.024 0.000 0.788 129 I N -0.625 119.939 120.570 -0.010 0.000 2.404 129 I HA 0.330 4.500 4.170 -0.000 0.000 0.293 129 I C 0.511 176.622 176.117 -0.010 0.000 0.992 129 I CA -0.692 60.599 61.300 -0.015 0.000 1.149 129 I CB 1.820 39.811 38.000 -0.015 0.000 1.315 129 I HN -0.192 nan 8.210 nan 0.000 0.446 130 R N 2.464 122.932 120.500 -0.054 0.000 2.831 130 R HA 0.613 4.953 4.340 -0.000 0.000 0.266 130 R C -0.908 175.282 176.300 -0.183 0.000 1.051 130 R CA -0.907 55.110 56.100 -0.139 0.000 0.943 130 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 0.467 131 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 0.372 nan 8.240 nan 0.000 0.468 132 Q N 2.342 122.006 119.800 -0.226 0.000 2.289 132 Q HA 0.292 4.632 4.340 -0.000 0.000 0.273 132 Q C -2.490 173.432 176.000 -0.130 0.000 1.029 132 Q CA -1.566 54.130 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 3.395 123.819 120.500 -0.126 0.000 2.265 134 R HA 0.381 4.721 4.340 -0.000 0.000 0.319 134 R C -0.524 175.701 176.300 -0.124 0.000 1.006 134 R CA -0.140 55.928 56.100 -0.053 0.000 0.880 134 R CB 0.692 30.955 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 1.560 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 0.594 119.485 118.700 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 52.452 53.050 -0.041 0.000 0.993 136 N CB 0.998 39.425 38.487 -0.100 0.000 1.603 136 N HN 0.687 nan 8.380 nan 0.000 0.526 137 Y N 0.343 120.808 120.300 0.275 0.000 2.818 137 Y HA -0.458 4.092 4.550 -0.000 0.000 0.487 137 Y C 0.855 176.880 175.900 0.208 0.000 1.146 137 Y CA 1.719 59.972 58.100 0.256 0.000 2.839 137 Y CB -1.415 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 1.588 122.041 120.300 0.254 0.000 2.523 138 Y HA 0.064 4.614 4.550 -0.000 0.000 0.279 138 Y C 1.481 176.942 175.900 -0.731 0.000 1.139 138 Y CA 0.503 58.503 58.100 -0.166 0.000 1.296 138 Y CB -0.151 38.441 38.460 0.221 0.000 1.045 138 Y HN 0.377 nan 8.280 nan 0.000 0.538 139 D N -1.112 119.067 120.400 -0.367 0.000 2.941 139 D HA -0.002 4.638 4.640 -0.000 0.000 0.236 139 D C 0.503 176.466 176.300 -0.561 0.000 1.147 139 D CA 0.386 53.874 54.000 -0.854 0.000 0.975 139 D CB 0.272 40.491 40.800 -0.968 0.000 1.162 139 D HN 0.096 nan 8.370 nan 0.000 0.444 140 S N -0.799 114.595 115.700 -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 -0.568 57.523 58.200 -0.182 0.000 1.317 140 S CB 0.125 63.336 63.200 0.019 0.000 1.212 140 S HN 0.460 nan 8.310 nan 0.000 0.675 141 F N -0.678 119.193 119.950 -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 38.957 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 -0.672 0.000 2.568 142 S HA 0.969 5.439 4.470 -0.000 0.000 0.293 142 S C -0.563 173.655 174.600 -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 -0.647 0.000 1.077 142 S HN 0.684 nan 8.310 nan 0.000 0.485 143 A N 0.883 123.391 122.820 -0.520 0.000 2.601 143 A HA 0.714 5.034 4.320 -0.000 0.000 0.291 143 A C -0.770 176.662 177.584 -0.252 0.000 1.075 143 A CA -0.740 51.187 52.037 -0.185 0.000 0.671 143 A CB 0.396 19.311 19.000 -0.143 0.000 1.277 143 A HN 1.241 nan 8.150 nan 0.000 0.417 144 V N 0.320 120.218 119.914 -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 32.722 31.823 0.046 0.000 1.024 144 V HN 1.870 nan 8.190 nan 0.000 0.477 145 S N 2.099 117.768 115.700 -0.052 0.000 2.632 145 S HA 0.159 4.629 4.470 -0.000 0.000 0.254 145 S C 0.877 175.490 174.600 0.021 0.000 1.291 145 S CA 0.724 58.911 58.200 -0.022 0.000 0.974 145 S CB 0.345 63.543 63.200 -0.003 0.000 1.016 145 S HN 0.890 nan 8.310 nan 0.000 0.579 146 E N 0.431 120.645 120.200 0.023 0.000 2.122 146 E HA -0.091 4.259 4.350 -0.000 0.000 0.190 146 E C 1.322 177.947 176.600 0.042 0.000 0.977 146 E CA 0.909 57.328 56.400 0.032 0.000 0.820 146 E CB -0.163 29.551 29.700 0.023 0.000 0.770 146 E HN 0.855 nan 8.360 nan 0.000 0.462 147 D N 0.204 120.631 120.400 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 0.408 54.437 54.000 0.048 0.000 0.917 147 D CB -0.270 40.559 40.800 0.048 0.000 0.890 147 D HN 0.071 nan 8.370 nan 0.000 0.532 148 N N -0.858 117.891 118.700 0.082 0.000 2.863 148 N HA -0.153 4.587 4.740 -0.000 0.000 0.245 148 N C -0.559 175.049 175.510 0.164 0.000 1.001 148 N CA 0.521 53.641 53.050 0.117 0.000 0.901 148 N CB -0.810 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 1.114 178.178 176.870 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 -2.051 172.812 174.900 -0.062 0.000 1.375 150 G CA -0.363 44.872 45.100 0.226 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 -0.681 0.000 2.507 151 F HA 0.684 5.211 4.527 -0.000 0.000 0.328 151 F C -1.025 174.431 175.800 -0.573 0.000 1.136 151 F CA -1.096 56.304 58.000 -0.999 0.000 0.930 151 F CB 2.084 39.863 39.000 -2.036 0.000 1.166 151 F HN 0.386 nan 8.300 nan 0.000 0.436 152 L N 7.224 127.968 121.223 -0.800 0.000 2.298 152 L HA 0.601 4.941 4.340 -0.000 0.000 0.284 152 L C -1.291 175.224 176.870 -0.592 0.000 1.013 152 L CA -0.302 54.208 54.840 -0.549 0.000 0.824 152 L CB 1.197 43.006 42.059 -0.417 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 -1.034 175.170 176.300 -0.160 0.000 1.150 153 M CA -0.576 54.666 55.300 -0.097 0.000 1.016 153 M CB 1.464 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 -0.256 55.811 56.048 0.032 0.000 1.212 154 H CB 1.582 31.292 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 0.023 0.000 2.462 155 A HA -0.155 4.165 4.320 -0.000 0.000 0.294 155 A C -2.040 175.454 177.584 -0.150 0.000 1.461 155 A CA -0.043 51.950 52.037 -0.072 0.000 0.765 155 A CB -1.698 17.092 19.000 -0.349 0.000 1.071 155 A HN 0.435 nan 8.150 nan 0.000 0.401 156 P HA 0.399 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 0.545 63.531 63.100 -0.191 0.000 0.784 156 P CB 0.871 32.612 31.700 0.069 0.000 0.923 157 A N 2.585 125.281 122.820 -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 1.090 120.861 119.950 -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 -0.495 119.546 120.200 -0.265 0.000 2.455 159 E HA -0.145 4.205 4.350 -0.000 0.000 0.202 159 E C 2.099 178.592 176.600 -0.178 0.000 1.045 159 E CA 1.358 57.607 56.400 -0.251 0.000 0.872 159 E CB -0.857 28.782 29.700 -0.101 0.000 0.792 159 E HN 0.619 nan 8.360 nan 0.000 0.542 160 T N -2.675 111.811 114.554 -0.114 0.000 3.065 160 T HA 0.319 4.669 4.350 -0.000 0.000 0.252 160 T C 1.051 175.919 174.700 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 4.937 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 0.503 109.435 108.800 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 -0.100 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 1.023 115.643 114.554 0.111 0.000 2.767 163 T HA 0.680 5.030 4.350 -0.000 0.000 0.284 163 T C -1.060 173.663 174.700 0.038 0.000 0.973 163 T CA 0.157 62.357 62.100 0.166 0.000 0.996 163 T CB 0.784 69.704 68.868 0.086 0.000 0.927 163 T HN 0.368 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 -0.362 175.670 175.900 0.219 0.000 1.082 164 Y CA -1.681 56.522 58.100 0.171 0.000 1.171 164 Y CB 1.125 39.678 38.460 0.156 0.000 1.326 164 Y HN 0.358 nan 8.280 nan 0.000 0.513 165 L N 1.301 122.733 121.223 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 1.815 43.870 42.059 -0.005 0.000 1.265 165 L HN 0.656 nan 8.230 nan 0.000 0.403 166 R N 4.574 124.929 120.500 -0.241 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 55.045 56.100 -0.850 0.000 0.902 166 R CB 1.008 30.681 30.300 -1.045 0.000 1.073 166 R HN 0.749 nan 8.270 nan 0.000 0.457 167 L N 5.579 126.555 121.223 -0.412 0.000 2.349 167 L HA 0.478 4.818 4.340 -0.000 0.000 0.278 167 L C -1.460 175.288 176.870 -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 43.905 42.059 -0.066 0.000 1.243 167 L HN 0.429 nan 8.230 nan 0.000 0.412 168 V N 5.024 124.819 119.914 -0.199 0.000 2.495 168 V HA 0.536 4.656 4.120 -0.000 0.000 0.298 168 V C -0.505 175.505 176.094 -0.139 0.000 1.031 168 V CA -0.679 61.556 62.300 -0.107 0.000 0.871 168 V CB 1.871 33.667 31.823 -0.046 0.000 0.988 168 V HN 0.679 nan 8.190 nan 0.000 0.432 169 K N 4.978 125.380 120.400 0.003 0.000 2.581 169 K HA 0.532 4.852 4.320 -0.000 0.000 0.249 169 K C -1.830 174.885 176.600 0.192 0.000 0.966 169 K CA -0.640 55.668 56.287 0.036 0.000 0.811 169 K CB 1.514 34.007 32.500 -0.012 0.000 1.223 169 K HN 0.494 nan 8.250 nan 0.000 0.438 170 I N 4.993 125.766 120.570 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 -0.191 61.264 61.300 0.259 0.000 1.193 170 I CB 0.178 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 5.105 123.933 118.700 0.214 0.000 2.394 171 N HA -0.300 4.440 4.740 -0.000 0.000 0.164 171 N C 0.481 176.083 175.510 0.153 0.000 0.420 171 N CA 2.184 55.342 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 -0.764 119.732 120.400 0.161 0.000 2.469 172 D HA 0.113 4.753 4.640 -0.000 0.000 0.213 172 D C -0.144 176.245 176.300 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 3.339 124.644 121.300 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 -0.352 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 3.129 117.249 114.554 -0.724 0.000 2.863 174 T HA 0.422 4.771 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 3.329 122.996 120.200 -0.889 0.000 2.279 175 E HA 0.376 4.725 4.350 -0.000 0.000 0.252 175 E C -1.119 175.261 176.600 -0.366 0.000 0.894 175 E CA -0.652 55.367 56.400 -0.636 0.000 0.785 175 E CB 1.152 30.475 29.700 -0.628 0.000 1.237 175 E HN 0.718 nan 8.360 nan 0.000 0.418 176 I N 3.422 123.820 120.570 -0.287 0.000 2.353 176 I HA 0.229 4.399 4.170 -0.000 0.000 0.293 176 I C -0.006 176.008 176.117 -0.173 0.000 0.992 176 I CA -0.171 60.989 61.300 -0.232 0.000 1.268 176 I CB 1.778 39.638 38.000 -0.234 0.000 1.387 176 I HN 0.379 nan 8.210 nan 0.000 0.478 177 T N 5.568 120.030 114.554 -0.154 0.000 2.885 177 T HA 0.376 4.726 4.350 -0.000 0.000 0.285 177 T C -0.618 174.027 174.700 -0.093 0.000 1.019 177 T CA -0.656 61.371 62.100 -0.122 0.000 1.010 177 T CB 1.988 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 -1.720 174.149 176.000 -0.217 0.000 1.023 178 Q CA -0.683 55.083 55.803 -0.063 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 2.734 122.824 119.950 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 40.539 39.000 0.295 0.000 1.190 179 F HN 0.335 nan 8.300 nan 0.000 0.448 180 I N 4.428 125.250 120.570 0.419 0.000 2.362 180 I HA 0.354 4.524 4.170 -0.000 0.000 0.289 180 I C -1.296 175.003 176.117 0.303 0.000 0.994 180 I CA -0.842 60.675 61.300 0.361 0.000 1.158 180 I CB 1.785 39.998 38.000 0.356 0.000 1.315 180 I HN 0.352 nan 8.210 nan 0.000 0.451 181 L N 7.736 129.127 121.223 0.280 0.000 2.298 181 L HA 0.508 4.848 4.340 -0.000 0.000 0.284 181 L C -0.600 176.376 176.870 0.177 0.000 1.013 181 L CA 0.156 55.090 54.840 0.156 0.000 0.824 181 L CB 1.126 43.268 42.059 0.139 0.000 1.221 181 L HN 0.515 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 -0.995 175.697 176.600 0.154 0.000 0.914 182 E CA -0.790 55.716 56.400 0.177 0.000 0.794 182 E CB 1.592 31.399 29.700 0.178 0.000 1.210 182 E HN 0.639 nan 8.360 nan 0.000 0.414 183 H N 0.412 119.546 119.070 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 -0.683 55.429 56.048 0.108 0.000 1.294 183 H CB 1.942 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 -0.424 120.173 120.500 0.163 0.000 2.612 184 R HA 0.268 4.608 4.340 -0.000 0.000 0.260 184 R C -0.235 176.102 176.300 0.062 0.000 0.943 184 R CA 0.161 56.314 56.100 0.088 0.000 1.036 184 R CB 0.928 31.241 30.300 0.022 0.000 1.520 184 R HN 0.594 nan 8.270 nan 0.000 0.563 185 A N 0.904 123.767 122.820 0.072 0.000 2.351 185 A HA 0.203 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 51.878 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 0.641 121.018 120.400 -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 1.315 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 -0.536 108.216 108.800 -0.079 0.000 2.619 187 G HA2 0.326 4.286 3.960 -0.000 0.000 0.296 187 G HA3 0.326 4.286 3.960 -0.000 0.000 0.296 187 G C -0.956 173.926 174.900 -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 -0.947 114.740 115.700 -0.023 0.000 2.576 188 S HA 0.157 4.627 4.470 -0.000 0.000 0.272 188 S C 0.990 175.590 174.600 -0.001 0.000 1.352 188 S CA -0.277 57.936 58.200 0.022 0.000 1.021 188 S CB 0.835 64.035 63.200 0.001 0.000 0.887 188 S HN 0.943 nan 8.310 nan 0.000 0.542 189 c N 2.646 121.256 118.600 0.017 0.000 2.665 189 c HA 0.085 4.655 4.570 -0.000 0.000 0.416 189 c C 2.165 176.202 174.090 -0.089 0.000 1.305 189 c CA -0.159 56.171 56.329 0.003 0.000 1.903 189 c CB -0.450 42.090 42.510 0.050 0.000 2.704 189 c HN 1.094 nan 8.230 nan 0.000 0.629 190 K N 2.605 122.893 120.400 -0.187 0.000 2.077 190 K HA -0.218 4.102 4.320 -0.000 0.000 0.213 190 K C 1.057 177.408 176.600 -0.416 0.000 1.051 190 K CA 2.600 58.639 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 -0.116 120.164 120.300 -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 0.002 38.409 38.460 -0.089 0.000 1.097 191 Y HN 0.052 nan 8.280 nan 0.000 0.523 192 A N 1.844 124.618 122.820 -0.078 0.000 2.587 192 A HA 0.092 4.412 4.320 -0.000 0.000 0.235 192 A C 0.049 177.529 177.584 -0.174 0.000 1.044 192 A CA 0.023 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 4.233 125.302 121.223 -0.257 0.000 2.283 193 L HA 0.255 4.595 4.340 -0.000 0.000 0.287 193 L C -2.114 174.623 176.870 -0.223 0.000 1.073 193 L CA -1.709 53.018 54.840 -0.188 0.000 0.822 193 L CB 0.419 42.416 42.059 -0.103 0.000 1.186 193 L HN 0.467 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 0.439 32.112 31.700 -0.044 0.000 0.770 195 L N 5.534 126.702 121.223 -0.092 0.000 2.305 195 L HA 0.333 4.672 4.340 -0.000 0.000 0.281 195 L C 0.161 177.028 176.870 -0.004 0.000 1.085 195 L CA -0.334 54.480 54.840 -0.043 0.000 0.813 195 L CB 0.317 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 6.694 127.231 120.500 0.062 0.000 2.467 196 R HA 0.512 4.852 4.340 -0.000 0.000 0.299 196 R C -1.222 175.111 176.300 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 3.509 124.028 120.570 -0.085 0.000 2.441 197 I HA 0.414 4.584 4.170 -0.000 0.000 0.295 197 I C -1.944 174.099 176.117 -0.123 0.000 0.994 197 I CA -2.406 58.723 61.300 -0.286 0.000 1.144 197 I CB 1.816 39.517 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 0.201 31.956 31.700 0.092 0.000 0.951 199 P HA -0.145 nan 4.420 nan 0.000 0.219 199 P C 1.282 178.590 177.300 0.014 0.000 1.150 199 P CA 1.275 64.377 63.100 0.003 0.000 0.814 199 P CB -0.134 31.570 31.700 0.006 0.000 0.787 200 S N -0.408 115.308 115.700 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 -1.312 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 4.321 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 0.893 52.995 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 2.408 121.042 118.600 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 5.657 126.943 121.223 0.105 0.000 2.439 203 L HA 0.285 4.625 4.340 -0.000 0.000 0.269 203 L C 0.998 177.900 176.870 0.054 0.000 1.179 203 L CA 0.156 54.978 54.840 -0.029 0.000 0.828 203 L CB 0.597 42.460 42.059 -0.326 0.000 1.106 203 L HN 0.706 nan 8.230 nan 0.000 0.467 204 S N 1.575 117.226 115.700 -0.082 0.000 2.672 204 S HA 0.393 4.863 4.470 -0.000 0.000 0.276 204 S C -1.978 172.527 174.600 -0.158 0.000 1.207 204 S CA -1.299 56.834 58.200 -0.112 0.000 1.002 204 S CB 1.647 64.769 63.200 -0.129 0.000 0.998 204 S HN 0.368 nan 8.310 nan 0.000 0.542 205 P HA -0.125 nan 4.420 nan 0.000 0.215 205 P C 1.354 178.591 177.300 -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 -0.649 0.000 0.790 206 Q N -0.391 119.333 119.800 -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 2.149 57.910 55.803 -0.071 0.000 0.846 206 Q CB -1.545 27.148 28.738 -0.076 0.000 0.902 206 Q HN 0.158 nan 8.270 nan 0.000 0.421 207 A N -0.072 122.676 122.820 -0.119 0.000 1.884 207 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 207 A C 1.910 179.400 177.584 -0.156 0.000 1.197 207 A CA 1.919 53.844 52.037 -0.187 0.000 0.637 207 A CB -1.151 17.646 19.000 -0.338 0.000 0.827 207 A HN 0.501 nan 8.150 nan 0.000 0.450 208 Y N -0.900 119.425 120.300 0.041 0.000 2.109 208 Y HA -0.236 4.314 4.550 -0.000 0.000 0.285 208 Y C 2.823 178.748 175.900 0.042 0.000 1.131 208 Y CA 1.507 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 1.946 177.987 176.000 0.068 0.000 0.989 209 Q CA 2.193 58.057 55.803 0.102 0.000 0.872 209 Q CB -0.183 28.587 28.738 0.054 0.000 0.909 209 Q HN 0.489 nan 8.270 nan 0.000 0.420 210 Q N -0.714 119.114 119.800 0.046 0.000 2.187 210 Q HA 0.137 4.477 4.340 -0.000 0.000 0.199 210 Q C -0.153 175.866 176.000 0.032 0.000 0.957 210 Q CA 1.127 56.944 55.803 0.023 0.000 0.857 210 Q CB 0.271 29.007 28.738 -0.003 0.000 0.929 210 Q HN 0.501 nan 8.270 nan 0.000 0.453 211 G N -1.141 107.689 108.800 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 -1.495 173.427 174.900 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 1.405 121.361 119.914 0.069 0.000 2.733 212 V HA 0.842 4.962 4.120 -0.000 0.000 0.306 212 V C 0.505 176.651 176.094 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 1.554 nan 8.190 nan 0.000 0.424 213 T N -0.091 114.500 114.554 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 -0.237 119.762 119.914 0.142 0.000 2.794 214 V HA -0.136 3.984 4.120 -0.000 0.000 0.260 214 V C 1.286 177.445 176.094 0.109 0.000 1.103 214 V CA 1.766 64.141 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 1.394 121.865 120.400 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 55.524 54.000 0.084 0.000 0.861 215 D CB -0.328 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 1.279 117.005 115.700 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 -0.955 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 0.081 0.000 1.278 217 I CA 0.243 61.592 61.300 0.081 0.000 1.272 217 I CB -0.631 37.433 38.000 0.108 0.000 1.029 217 I HN 0.409 nan 8.210 nan 0.000 0.458 218 G N 1.577 110.409 108.800 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 0.060 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 -0.229 119.390 119.600 0.032 0.000 2.245 219 M HA 0.463 4.943 4.480 -0.000 0.000 0.344 219 M C 0.106 176.427 176.300 0.035 0.000 1.170 219 M CA 0.358 55.675 55.300 0.029 0.000 1.135 219 M CB 0.669 33.297 32.600 0.047 0.000 1.574 219 M HN 0.125 nan 8.290 nan 0.000 0.452 220 L N 5.107 126.358 121.223 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 -1.804 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 0.358 nan 4.420 nan 0.000 0.276 221 P C -0.806 176.499 177.300 0.007 0.000 1.235 221 P CA -0.304 62.822 63.100 0.043 0.000 0.772 221 P CB 0.847 32.578 31.700 0.052 0.000 0.871 222 R N 2.053 122.583 120.500 0.050 0.000 3.236 222 R HA 0.545 4.884 4.340 -0.000 0.000 0.234 222 R C 0.346 176.605 176.300 -0.069 0.000 1.541 222 R CA -1.078 55.006 56.100 -0.027 0.000 1.038 222 R CB -0.390 30.024 30.300 0.191 0.000 1.587 222 R HN 0.270 nan 8.270 nan 0.000 0.515 223 F N 1.147 121.109 119.950 0.020 0.000 2.456 223 F HA 0.265 4.792 4.527 -0.000 0.000 0.306 223 F C 1.544 177.368 175.800 0.041 0.000 1.278 223 F CA -0.532 57.471 58.000 0.006 0.000 1.264 223 F CB -0.099 38.886 39.000 -0.025 0.000 1.253 223 F HN 0.309 nan 8.300 nan 0.000 0.554 224 I N -1.375 119.334 120.570 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 0.580 38.627 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 2.350 65.524 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 1.726 178.322 176.600 -0.008 0.000 0.984 226 E CA 1.267 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 1.563 54.580 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 1.063 120.823 119.800 -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 -0.144 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 -0.123 4.217 4.340 -0.000 0.000 0.240 229 R C 1.834 178.105 176.300 -0.049 0.000 1.144 229 R CA 1.540 57.618 56.100 -0.036 0.000 0.992 229 R CB -0.219 30.077 30.300 -0.007 0.000 0.869 229 R HN 0.286 nan 8.270 nan 0.000 0.462 230 T N -0.506 113.983 114.554 -0.109 0.000 3.004 230 T HA -0.010 4.340 4.350 -0.000 0.000 0.243 230 T C 1.839 176.438 174.700 -0.169 0.000 1.020 230 T CA 0.814 62.842 62.100 -0.121 0.000 1.145 230 T CB 0.155 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 0.016 4.136 4.120 -0.000 0.000 0.251 231 V C 2.581 178.569 176.094 -0.177 0.000 1.064 231 V CA 1.739 63.825 62.300 -0.356 0.000 1.066 231 V CB -1.695 29.680 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 -0.175 0.000 2.194 232 A HA -0.027 4.293 4.320 -0.000 0.000 0.220 232 A C 2.104 179.664 177.584 -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 -5.343 114.539 119.914 -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 0.405 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 2.923 123.167 120.300 -0.094 0.000 2.089 234 Y HA -0.161 4.389 4.550 -0.000 0.000 0.282 234 Y C 2.621 178.486 175.900 -0.058 0.000 1.139 234 Y CA 2.286 60.340 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 0.932 116.489 115.700 -0.238 0.000 2.380 235 S HA -0.211 4.259 4.470 -0.000 0.000 0.229 235 S C 1.999 176.447 174.600 -0.253 0.000 1.043 235 S CA 1.606 59.631 58.200 -0.292 0.000 1.038 235 S CB -0.571 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 1.489 122.595 121.223 -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 -1.283 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 -0.024 120.345 120.400 -0.052 0.000 2.103 237 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 237 K C 2.017 178.504 176.600 -0.188 0.000 1.048 237 K CA 0.946 57.176 56.287 -0.096 0.000 0.930 237 K CB -0.205 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 2.091 178.083 176.117 -0.208 0.000 1.111 238 I CA 1.074 62.188 61.300 -0.311 0.000 1.382 238 I CB -1.102 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 -0.006 122.692 122.820 -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 -1.226 107.385 108.800 -0.315 0.000 2.462 240 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.283 240 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.283 240 G C -0.436 173.928 174.900 -0.893 0.000 1.043 240 G CA 0.270 45.112 45.100 -0.429 0.000 1.300 240 G HN 1.096 nan 8.290 nan 0.000 0.518 241 W N 3.400 124.151 121.300 -0.914 0.000 2.666 241 W HA 0.714 5.374 4.660 -0.000 0.000 0.334 241 W C -0.035 176.127 176.519 -0.594 0.000 1.051 241 W CA -1.431 55.371 57.345 -0.906 0.000 1.224 241 W CB 1.073 30.208 29.460 -0.540 0.000 1.405 241 W HN 0.360 nan 8.180 nan 0.000 0.513 242 H N 4.717 123.413 119.070 -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 0.130 55.784 56.048 -0.658 0.000 1.342 242 H CB -0.027 29.522 29.762 -0.356 0.000 1.582 242 H HN 0.615 nan 8.280 nan 0.000 0.525 243 G N 2.800 110.807 108.800 -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 -3.096 171.384 174.900 -0.699 0.000 1.432 243 G CA -1.195 42.956 45.100 -1.583 0.000 0.807 243 G HN 0.132 nan 8.290 nan 0.000 0.485 244 P HA 0.581 nan 4.420 nan 0.000 0.284 244 P C -0.787 176.414 177.300 -0.164 0.000 1.292 244 P CA -0.548 62.423 63.100 -0.216 0.000 0.800 244 P CB 1.066 32.789 31.700 0.037 0.000 1.188 245 K N -0.891 119.479 120.400 -0.051 0.000 2.548 245 K HA 0.673 4.993 4.320 -0.000 0.000 0.282 245 K C -1.080 175.505 176.600 -0.026 0.000 1.006 245 K CA -1.120 55.129 56.287 -0.064 0.000 0.892 245 K CB 1.716 34.160 32.500 -0.093 0.000 1.499 245 K HN 0.442 nan 8.250 nan 0.000 0.433 246 A N 2.757 125.542 122.820 -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 -0.086 0.000 1.031 246 A CA -0.164 51.835 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 0.292 nan 4.420 nan 0.000 0.281 247 P C -0.840 176.431 177.300 -0.047 0.000 1.249 247 P CA -0.205 62.886 63.100 -0.015 0.000 0.810 247 P CB 0.502 32.210 31.700 0.013 0.000 1.008 248 Y N 0.360 120.668 120.300 0.013 0.000 2.357 248 Y HA 0.239 4.789 4.550 -0.000 0.000 0.340 248 Y C 1.793 177.699 175.900 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 -2.298 112.371 114.554 0.192 0.000 2.807 249 T HA 0.634 4.984 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 -1.213 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 1.163 116.985 115.700 0.203 0.000 2.578 250 S HA 0.741 5.211 4.470 -0.000 0.000 0.283 250 S C -0.116 174.685 174.600 0.335 0.000 1.195 250 S CA -0.846 57.532 58.200 0.298 0.000 1.050 250 S CB 1.110 64.574 63.200 0.439 0.000 1.012 250 S HN 1.044 nan 8.310 nan 0.000 0.511 251 T N -0.317 114.459 114.554 0.371 0.000 2.893 251 T HA 0.523 4.873 4.350 -0.000 0.000 0.293 251 T C -0.416 174.423 174.700 0.231 0.000 1.027 251 T CA -0.791 61.503 62.100 0.324 0.000 0.988 251 T CB 0.700 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 3.091 124.332 121.223 0.031 0.000 2.513 252 L HA 0.292 4.632 4.340 -0.000 0.000 0.272 252 L C -0.101 176.616 176.870 -0.255 0.000 1.187 252 L CA -0.441 54.085 54.840 -0.524 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 6.407 127.454 121.223 -0.294 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 -1.688 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 -2.365 174.881 177.300 -0.090 0.000 1.271 254 P CA -0.851 62.195 63.100 -0.090 0.000 0.795 254 P CB -0.210 31.450 31.700 -0.066 0.000 1.101 255 P HA 0.000 nan 4.420 nan 0.000 0.216 255 P CA 0.000 63.062 63.100 -0.064 0.000 0.800 255 P CB 0.000 31.670 31.700 -0.051 0.000 0.726