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 2xg5_1_B DATA FIRST_RESID 25 DATA SEQUENCE AAFHGEVVRP AcTLAMEDAW QIIDMGETPV RDLQNGFSGP ERKFSLRLRN DATA SEQUENCE cEFNSQGGNL FSDSRIRVTF DGVRGETPDK FNLSGQAKGI NLQIADVRGN DATA SEQUENCE IARAGKVMPA IPLTXXEEAL DYTLRIVRNG KKLEAGNYFA VLGFRVDYE 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.594 177.584 0.016 0.000 1.274 25 A CA 0.000 52.061 52.037 0.040 0.000 0.836 25 A CB 0.000 19.062 19.000 0.103 0.000 0.831 26 A N 1.690 124.386 122.820 -0.206 0.000 1.898 26 A HA 0.392 4.712 4.320 -0.000 0.000 0.216 26 A C 0.441 177.642 177.584 -0.638 0.000 1.181 26 A CA 1.284 53.001 52.037 -0.533 0.000 0.620 26 A CB -0.313 18.135 19.000 -0.921 0.000 0.819 26 A HN 0.954 nan 8.150 nan 0.000 0.442 27 F N -0.214 119.748 119.950 0.020 0.000 2.426 27 F HA 0.595 5.122 4.527 -0.000 0.000 0.348 27 F C 0.158 175.982 175.800 0.039 0.000 1.124 27 F CA -0.579 57.400 58.000 -0.035 0.000 1.008 27 F CB 1.407 40.399 39.000 -0.013 0.000 1.139 27 F HN 0.498 nan 8.300 nan 0.000 0.452 28 H N -0.013 119.155 119.070 0.163 0.000 2.950 28 H HA 0.641 5.196 4.556 -0.000 0.000 0.307 28 H C -0.577 174.792 175.328 0.068 0.000 1.403 28 H CA -1.435 54.667 56.048 0.090 0.000 1.145 28 H CB 0.400 30.190 29.762 0.047 0.000 1.844 28 H HN 0.704 nan 8.280 nan 0.000 0.515 29 G N -0.480 108.478 108.800 0.264 0.000 2.616 29 G HA2 0.307 4.267 3.960 -0.000 0.000 0.268 29 G HA3 0.307 4.267 3.960 -0.000 0.000 0.268 29 G C -0.543 174.495 174.900 0.230 0.000 1.213 29 G CA -0.572 44.627 45.100 0.166 0.000 0.926 29 G HN 0.913 nan 8.290 nan 0.000 0.523 30 E N -1.283 118.988 120.200 0.118 0.000 2.452 30 E HA 0.229 4.579 4.350 -0.000 0.000 0.261 30 E C -0.733 175.932 176.600 0.108 0.000 0.987 30 E CA -0.025 56.434 56.400 0.099 0.000 0.926 30 E CB 0.489 30.220 29.700 0.052 0.000 0.934 30 E HN 0.073 nan 8.360 nan 0.000 0.452 31 V N 5.861 125.841 119.914 0.110 0.000 2.525 31 V HA 0.355 4.475 4.120 -0.000 0.000 0.299 31 V C -0.330 175.793 176.094 0.048 0.000 1.034 31 V CA -0.749 61.593 62.300 0.069 0.000 0.863 31 V CB 1.422 33.280 31.823 0.058 0.000 0.999 31 V HN 0.595 nan 8.190 nan 0.000 0.423 32 V N 2.262 122.192 119.914 0.026 0.000 2.914 32 V HA 0.689 4.809 4.120 -0.000 0.000 0.314 32 V C -0.100 176.000 176.094 0.010 0.000 1.084 32 V CA -1.206 61.104 62.300 0.017 0.000 0.963 32 V CB 1.901 33.729 31.823 0.008 0.000 1.025 32 V HN 0.890 nan 8.190 nan 0.000 0.432 33 R N 2.954 123.461 120.500 0.013 0.000 2.421 33 R HA 0.398 4.738 4.340 -0.000 0.000 0.305 33 R C -2.311 173.984 176.300 -0.009 0.000 1.039 33 R CA -0.975 55.135 56.100 0.017 0.000 1.003 33 R CB 0.436 30.757 30.300 0.035 0.000 0.959 33 R HN 0.730 nan 8.270 nan 0.000 0.427 34 P HA 0.158 nan 4.420 nan 0.000 0.276 34 P C -1.101 176.160 177.300 -0.064 0.000 1.244 34 P CA -0.472 62.607 63.100 -0.036 0.000 0.801 34 P CB 0.997 32.692 31.700 -0.010 0.000 1.006 35 A N 0.879 123.603 122.820 -0.160 0.000 2.366 35 A HA 0.252 4.572 4.320 -0.000 0.000 0.249 35 A C 0.163 177.758 177.584 0.019 0.000 1.084 35 A CA -0.347 51.530 52.037 -0.267 0.000 0.794 35 A CB -0.251 18.472 19.000 -0.461 0.000 1.034 35 A HN 0.667 nan 8.150 nan 0.000 0.491 36 c N 0.749 119.486 118.600 0.229 0.000 2.644 36 c HA 0.481 5.050 4.570 -0.000 0.000 0.417 36 c C 1.250 175.426 174.090 0.142 0.000 1.304 36 c CA -0.072 56.388 56.329 0.218 0.000 2.035 36 c CB -0.142 42.545 42.510 0.296 0.000 2.673 36 c HN 0.847 nan 8.230 nan 0.000 0.602 37 T N 3.013 117.617 114.554 0.083 0.000 2.837 37 T HA 0.454 4.804 4.350 -0.000 0.000 0.285 37 T C -0.568 174.157 174.700 0.042 0.000 0.984 37 T CA -0.406 61.727 62.100 0.055 0.000 1.049 37 T CB 0.305 69.189 68.868 0.026 0.000 0.947 37 T HN 0.586 nan 8.240 nan 0.000 0.472 38 L N 4.707 125.957 121.223 0.045 0.000 2.292 38 L HA 0.739 5.079 4.340 -0.000 0.000 0.284 38 L C -0.280 176.585 176.870 -0.008 0.000 1.065 38 L CA -0.276 54.576 54.840 0.020 0.000 0.806 38 L CB 0.657 42.745 42.059 0.047 0.000 1.175 38 L HN 0.791 nan 8.230 nan 0.000 0.431 39 A N 6.576 129.377 122.820 -0.032 0.000 2.371 39 A HA 0.806 5.125 4.320 -0.000 0.000 0.311 39 A C -0.825 176.741 177.584 -0.031 0.000 1.068 39 A CA -0.697 51.321 52.037 -0.031 0.000 0.744 39 A CB 1.433 20.412 19.000 -0.035 0.000 1.239 39 A HN 0.768 nan 8.150 nan 0.000 0.435 40 M N 0.917 120.508 119.600 -0.015 0.000 2.761 40 M HA 0.517 4.997 4.480 -0.000 0.000 0.305 40 M C 1.558 177.863 176.300 0.008 0.000 1.235 40 M CA -0.045 55.258 55.300 0.004 0.000 0.850 40 M CB 1.623 34.235 32.600 0.021 0.000 1.744 40 M HN 0.927 nan 8.290 nan 0.000 0.480 41 E N 0.337 120.549 120.200 0.020 0.000 2.085 41 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 41 E C 0.462 177.084 176.600 0.036 0.000 0.994 41 E CA 1.782 58.196 56.400 0.022 0.000 0.801 41 E CB -0.400 29.316 29.700 0.027 0.000 0.743 41 E HN 0.743 nan 8.360 nan 0.000 0.453 42 D N -1.092 119.340 120.400 0.054 0.000 2.264 42 D HA 0.455 5.094 4.640 -0.000 0.000 0.250 42 D C 1.157 177.514 176.300 0.094 0.000 1.113 42 D CA 0.384 54.446 54.000 0.102 0.000 0.871 42 D CB 1.535 42.405 40.800 0.116 0.000 1.167 42 D HN 0.169 nan 8.370 nan 0.000 0.447 43 A N 4.825 127.697 122.820 0.087 0.000 2.024 43 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 43 A C 1.683 179.169 177.584 -0.162 0.000 1.164 43 A CA 0.667 52.645 52.037 -0.099 0.000 0.643 43 A CB -0.418 18.416 19.000 -0.278 0.000 0.806 43 A HN 0.774 nan 8.150 nan 0.000 0.451 44 W N -0.783 120.500 121.300 -0.029 0.000 3.256 44 W HA 0.108 4.768 4.660 -0.001 0.000 0.269 44 W C 0.350 176.845 176.519 -0.040 0.000 1.310 44 W CA 0.637 57.963 57.345 -0.033 0.000 1.673 44 W CB -0.277 29.160 29.460 -0.038 0.000 1.115 44 W HN 0.547 nan 8.180 nan 0.000 0.686 45 Q N -0.343 119.535 119.800 0.130 0.000 2.468 45 Q HA -0.220 4.120 4.340 -0.000 0.000 0.289 45 Q C -0.419 175.592 176.000 0.019 0.000 1.299 45 Q CA 0.553 56.386 55.803 0.051 0.000 0.838 45 Q CB -1.957 26.795 28.738 0.023 0.000 1.195 45 Q HN 0.271 nan 8.270 nan 0.000 0.456 46 I N 0.403 120.997 120.570 0.041 0.000 2.562 46 I HA 0.448 4.618 4.170 -0.000 0.000 0.301 46 I C -0.137 175.934 176.117 -0.077 0.000 1.003 46 I CA -1.075 60.205 61.300 -0.032 0.000 1.127 46 I CB 1.488 39.485 38.000 -0.006 0.000 1.304 46 I HN 0.021 nan 8.210 nan 0.000 0.446 47 I N 4.567 125.047 120.570 -0.149 0.000 2.389 47 I HA 0.220 4.389 4.170 -0.000 0.000 0.288 47 I C -0.360 175.692 176.117 -0.109 0.000 0.999 47 I CA -0.440 60.779 61.300 -0.135 0.000 1.129 47 I CB 1.292 39.143 38.000 -0.248 0.000 1.288 47 I HN 0.364 nan 8.210 nan 0.000 0.444 48 D N 5.949 126.304 120.400 -0.075 0.000 2.371 48 D HA 0.170 4.810 4.640 -0.000 0.000 0.256 48 D C 0.624 176.894 176.300 -0.050 0.000 1.193 48 D CA 0.307 54.258 54.000 -0.082 0.000 0.881 48 D CB 0.994 41.752 40.800 -0.070 0.000 1.143 48 D HN 0.467 nan 8.370 nan 0.000 0.473 49 M N 2.145 121.711 119.600 -0.058 0.000 2.514 49 M HA 0.205 4.685 4.480 -0.000 0.000 0.258 49 M C 1.161 177.493 176.300 0.053 0.000 1.119 49 M CA 0.541 55.858 55.300 0.028 0.000 1.111 49 M CB 0.056 32.729 32.600 0.121 0.000 1.390 49 M HN 0.600 nan 8.290 nan 0.000 0.475 50 G N 0.513 109.308 108.800 -0.009 0.000 2.756 50 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.678 50 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.678 50 G C -0.471 174.455 174.900 0.042 0.000 1.349 50 G CA -0.560 44.547 45.100 0.012 0.000 0.847 50 G HN 0.500 nan 8.290 nan 0.000 0.548 51 E N -0.374 119.852 120.200 0.044 0.000 2.437 51 E HA 0.514 4.864 4.350 -0.000 0.000 0.263 51 E C 1.121 177.817 176.600 0.159 0.000 1.030 51 E CA 0.679 57.124 56.400 0.075 0.000 0.934 51 E CB -0.087 29.639 29.700 0.044 0.000 0.943 51 E HN 1.732 nan 8.360 nan 0.000 0.444 52 T N 4.795 119.493 114.554 0.239 0.000 2.765 52 T HA 0.147 4.497 4.350 -0.000 0.000 0.275 52 T C -1.668 173.084 174.700 0.086 0.000 1.007 52 T CA 0.304 62.518 62.100 0.190 0.000 1.175 52 T CB 0.260 69.205 68.868 0.129 0.000 0.993 52 T HN 0.529 nan 8.240 nan 0.000 0.510 53 P HA 0.205 nan 4.420 nan 0.000 0.220 53 P C 0.978 178.298 177.300 0.032 0.000 1.806 53 P CA -0.210 62.918 63.100 0.047 0.000 0.976 53 P CB -0.037 31.693 31.700 0.050 0.000 1.952 54 V N 1.686 121.617 119.914 0.027 0.000 2.332 54 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 54 V C 3.192 179.298 176.094 0.021 0.000 1.055 54 V CA 2.825 65.134 62.300 0.015 0.000 1.038 54 V CB -1.455 30.377 31.823 0.014 0.000 0.651 54 V HN 0.357 nan 8.190 nan 0.000 0.450 55 R N 0.093 120.612 120.500 0.032 0.000 2.075 55 R HA -0.203 4.137 4.340 -0.000 0.000 0.232 55 R C 1.975 178.312 176.300 0.061 0.000 1.126 55 R CA 1.965 58.087 56.100 0.038 0.000 0.963 55 R CB -1.378 28.946 30.300 0.040 0.000 0.858 55 R HN 0.604 nan 8.270 nan 0.000 0.435 56 D N 0.681 121.132 120.400 0.084 0.000 2.104 56 D HA -0.108 4.532 4.640 -0.000 0.000 0.194 56 D C 1.901 178.266 176.300 0.109 0.000 0.994 56 D CA 1.164 55.253 54.000 0.150 0.000 0.830 56 D CB -0.115 40.768 40.800 0.138 0.000 0.959 56 D HN 0.215 nan 8.370 nan 0.000 0.452 57 L N 0.811 122.063 121.223 0.048 0.000 2.083 57 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 57 L C 2.285 179.133 176.870 -0.037 0.000 1.083 57 L CA 1.478 56.322 54.840 0.006 0.000 0.752 57 L CB -0.945 41.110 42.059 -0.007 0.000 0.899 57 L HN 0.107 nan 8.230 nan 0.000 0.433 58 Q N -1.187 118.595 119.800 -0.031 0.000 2.245 58 Q HA -0.090 4.250 4.340 -0.000 0.000 0.201 58 Q C 1.613 177.554 176.000 -0.098 0.000 0.955 58 Q CA 0.699 56.470 55.803 -0.052 0.000 0.870 58 Q CB -0.012 28.709 28.738 -0.028 0.000 0.945 58 Q HN 0.478 nan 8.270 nan 0.000 0.461 59 N N -0.284 118.351 118.700 -0.109 0.000 2.512 59 N HA -0.050 4.690 4.740 -0.000 0.000 0.183 59 N C 0.923 176.100 175.510 -0.555 0.000 1.073 59 N CA 1.211 54.121 53.050 -0.233 0.000 0.911 59 N CB 0.550 38.997 38.487 -0.067 0.000 0.964 59 N HN 0.428 nan 8.380 nan 0.000 0.447 60 G N -0.833 107.717 108.800 -0.417 0.000 2.159 60 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.227 60 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.227 60 G C -0.032 174.631 174.900 -0.395 0.000 0.986 60 G CA -0.343 44.508 45.100 -0.416 0.000 0.651 60 G HN 0.278 nan 8.290 nan 0.000 0.523 61 F N 1.398 121.346 119.950 -0.002 0.000 2.518 61 F HA 0.713 5.240 4.527 -0.000 0.000 0.338 61 F C 1.303 177.102 175.800 -0.002 0.000 1.065 61 F CA -0.458 57.542 58.000 -0.000 0.000 1.012 61 F CB 1.248 40.249 39.000 0.002 0.000 1.297 61 F HN 0.203 nan 8.300 nan 0.000 0.489 62 S N -0.034 115.799 115.700 0.221 0.000 2.624 62 S HA 0.601 5.071 4.470 -0.000 0.000 0.263 62 S C 0.190 174.856 174.600 0.109 0.000 1.287 62 S CA -0.474 57.796 58.200 0.117 0.000 0.990 62 S CB 0.968 64.219 63.200 0.085 0.000 0.950 62 S HN 0.880 nan 8.310 nan 0.000 0.561 63 G N 0.393 109.233 108.800 0.067 0.000 2.621 63 G HA2 0.511 4.471 3.960 -0.000 0.000 0.271 63 G HA3 0.511 4.471 3.960 -0.000 0.000 0.271 63 G C -2.640 172.289 174.900 0.049 0.000 1.236 63 G CA -1.617 43.519 45.100 0.059 0.000 0.958 63 G HN 0.672 nan 8.290 nan 0.000 0.512 64 P HA 0.103 nan 4.420 nan 0.000 0.269 64 P C -0.258 177.063 177.300 0.035 0.000 1.209 64 P CA 0.098 63.214 63.100 0.027 0.000 0.776 64 P CB 0.805 32.520 31.700 0.025 0.000 0.876 65 E N 2.137 122.352 120.200 0.026 0.000 2.373 65 E HA 0.173 4.523 4.350 -0.000 0.000 0.267 65 E C 0.078 176.706 176.600 0.046 0.000 1.032 65 E CA -0.245 56.176 56.400 0.036 0.000 0.889 65 E CB 0.502 30.215 29.700 0.022 0.000 0.984 65 E HN 0.213 nan 8.360 nan 0.000 0.425 66 R N 1.577 122.120 120.500 0.072 0.000 2.451 66 R HA 0.310 4.650 4.340 -0.000 0.000 0.307 66 R C -0.151 176.235 176.300 0.144 0.000 0.965 66 R CA -0.650 55.505 56.100 0.092 0.000 0.865 66 R CB 0.934 31.289 30.300 0.092 0.000 1.174 66 R HN 0.447 nan 8.270 nan 0.000 0.455 67 K N 3.212 123.676 120.400 0.107 0.000 2.218 67 K HA 0.582 4.902 4.320 -0.000 0.000 0.276 67 K C -0.175 176.555 176.600 0.216 0.000 1.022 67 K CA -0.168 56.172 56.287 0.089 0.000 0.946 67 K CB 0.312 32.815 32.500 0.005 0.000 1.000 67 K HN 0.615 nan 8.250 nan 0.000 0.468 68 F N -1.124 118.830 119.950 0.005 0.000 2.601 68 F HA 0.717 5.244 4.527 -0.001 0.000 0.309 68 F C -0.132 175.660 175.800 -0.012 0.000 1.089 68 F CA -1.061 56.939 58.000 0.000 0.000 0.940 68 F CB 1.939 40.946 39.000 0.012 0.000 1.273 68 F HN 0.358 nan 8.300 nan 0.000 0.450 69 S N 3.038 118.790 115.700 0.086 0.000 2.502 69 S HA 0.748 5.218 4.470 -0.000 0.000 0.304 69 S C -1.292 173.304 174.600 -0.007 0.000 1.097 69 S CA -0.673 57.487 58.200 -0.066 0.000 1.045 69 S CB 0.949 64.108 63.200 -0.070 0.000 1.019 69 S HN 0.720 nan 8.310 nan 0.000 0.481 70 L N 5.038 126.202 121.223 -0.098 0.000 2.318 70 L HA 0.552 4.892 4.340 -0.000 0.000 0.277 70 L C 0.314 177.076 176.870 -0.180 0.000 1.008 70 L CA -0.602 54.158 54.840 -0.133 0.000 0.846 70 L CB 1.305 43.191 42.059 -0.289 0.000 1.220 70 L HN 0.547 nan 8.230 nan 0.000 0.423 71 R N 3.675 124.087 120.500 -0.147 0.000 2.308 71 R HA 0.535 4.875 4.340 -0.000 0.000 0.305 71 R C -0.997 175.188 176.300 -0.191 0.000 1.053 71 R CA -0.486 55.502 56.100 -0.188 0.000 0.957 71 R CB 0.827 31.051 30.300 -0.126 0.000 1.022 71 R HN 0.587 nan 8.270 nan 0.000 0.461 72 L N 6.016 127.047 121.223 -0.320 0.000 2.277 72 L HA 0.460 4.800 4.340 -0.000 0.000 0.284 72 L C 0.126 176.907 176.870 -0.149 0.000 1.028 72 L CA -0.416 54.287 54.840 -0.228 0.000 0.835 72 L CB 1.197 43.071 42.059 -0.307 0.000 1.215 72 L HN 0.570 nan 8.230 nan 0.000 0.425 73 R N 1.897 122.375 120.500 -0.037 0.000 2.828 73 R HA 0.372 4.711 4.340 -0.000 0.000 0.264 73 R C 0.652 176.981 176.300 0.049 0.000 1.022 73 R CA -0.749 55.353 56.100 0.003 0.000 1.021 73 R CB 1.238 31.532 30.300 -0.010 0.000 1.163 73 R HN 0.639 nan 8.270 nan 0.000 0.494 74 N N -0.329 118.404 118.700 0.054 0.000 2.965 74 N HA -0.191 4.549 4.740 -0.000 0.000 0.232 74 N C 0.217 175.772 175.510 0.075 0.000 0.913 74 N CA 1.032 54.113 53.050 0.051 0.000 0.981 74 N CB -0.804 37.703 38.487 0.033 0.000 1.077 74 N HN 0.763 nan 8.380 nan 0.000 0.589 75 c N -0.092 118.582 118.600 0.124 0.000 3.125 75 c HA 0.421 4.991 4.570 -0.000 0.000 0.284 75 c C 0.633 174.823 174.090 0.167 0.000 1.386 75 c CA -0.201 56.222 56.329 0.156 0.000 1.763 75 c CB -0.572 42.081 42.510 0.238 0.000 2.377 75 c HN 0.353 nan 8.230 nan 0.000 0.620 76 E N -0.128 120.159 120.200 0.145 0.000 2.228 76 E HA -0.300 4.050 4.350 -0.000 0.000 0.213 76 E C 0.336 177.038 176.600 0.171 0.000 1.282 76 E CA 0.603 57.081 56.400 0.130 0.000 0.707 76 E CB -1.475 28.273 29.700 0.079 0.000 1.150 76 E HN 0.846 nan 8.360 nan 0.000 0.362 77 F N 1.230 121.218 119.950 0.065 0.000 2.126 77 F HA -0.147 4.379 4.527 -0.000 0.000 0.299 77 F C 1.114 176.954 175.800 0.066 0.000 1.096 77 F CA 1.410 59.456 58.000 0.077 0.000 1.255 77 F CB 0.262 39.308 39.000 0.077 0.000 0.997 77 F HN 0.077 nan 8.300 nan 0.000 0.479 78 N N 0.683 119.457 118.700 0.123 0.000 2.498 78 N HA 0.232 4.972 4.740 -0.000 0.000 0.287 78 N C -0.597 174.908 175.510 -0.008 0.000 1.097 78 N CA 0.394 53.449 53.050 0.007 0.000 0.973 78 N CB 1.531 40.080 38.487 0.103 0.000 1.153 78 N HN 0.177 nan 8.380 nan 0.000 0.472 79 S N -0.416 115.260 115.700 -0.040 0.000 2.709 79 S HA 0.402 4.872 4.470 -0.000 0.000 0.302 79 S C 1.196 175.788 174.600 -0.014 0.000 1.127 79 S CA -0.445 57.742 58.200 -0.022 0.000 0.905 79 S CB 1.112 64.290 63.200 -0.036 0.000 1.151 79 S HN 0.617 nan 8.310 nan 0.000 0.510 80 Q N 0.711 120.507 119.800 -0.008 0.000 2.096 80 Q HA -0.017 4.322 4.340 -0.000 0.000 0.208 80 Q C 1.934 177.928 176.000 -0.009 0.000 0.993 80 Q CA 2.562 58.362 55.803 -0.005 0.000 0.862 80 Q CB -1.679 27.057 28.738 -0.004 0.000 0.915 80 Q HN 1.333 nan 8.270 nan 0.000 0.416 81 G N -2.204 106.585 108.800 -0.017 0.000 3.159 81 G HA2 0.498 4.458 3.960 -0.000 0.000 0.232 81 G HA3 0.498 4.458 3.960 -0.000 0.000 0.232 81 G C 0.708 175.591 174.900 -0.028 0.000 1.116 81 G CA 1.046 46.135 45.100 -0.019 0.000 0.767 81 G HN 1.113 nan 8.290 nan 0.000 0.547 82 G N 0.102 108.877 108.800 -0.042 0.000 2.562 82 G HA2 0.451 4.410 3.960 -0.000 0.000 0.190 82 G HA3 0.451 4.410 3.960 -0.000 0.000 0.190 82 G C -1.716 173.117 174.900 -0.112 0.000 1.196 82 G CA -0.138 44.924 45.100 -0.062 0.000 0.986 82 G HN 0.620 nan 8.290 nan 0.000 0.512 83 N N -0.838 117.746 118.700 -0.193 0.000 2.961 83 N HA 0.192 4.932 4.740 -0.000 0.000 0.245 83 N C 0.703 175.947 175.510 -0.442 0.000 1.404 83 N CA -0.695 52.104 53.050 -0.419 0.000 0.880 83 N CB 1.410 39.546 38.487 -0.585 0.000 1.461 83 N HN 0.365 nan 8.380 nan 0.000 0.510 84 L N -0.248 120.613 121.223 -0.603 0.000 2.051 84 L HA -0.181 4.158 4.340 -0.000 0.000 0.214 84 L C 2.236 179.014 176.870 -0.153 0.000 1.076 84 L CA 1.989 56.656 54.840 -0.289 0.000 0.758 84 L CB -0.515 41.462 42.059 -0.137 0.000 0.890 84 L HN 0.534 nan 8.230 nan 0.000 0.433 85 F N 0.500 120.297 119.950 -0.254 0.000 2.074 85 F HA -0.173 4.354 4.527 -0.000 0.000 0.293 85 F C 2.659 178.435 175.800 -0.039 0.000 1.116 85 F CA 1.796 59.782 58.000 -0.022 0.000 1.212 85 F CB -0.318 38.803 39.000 0.201 0.000 0.998 85 F HN -0.105 nan 8.300 nan 0.000 0.471 86 S N 0.050 115.665 115.700 -0.141 0.000 2.400 86 S HA -0.189 4.281 4.470 -0.000 0.000 0.232 86 S C 1.244 175.700 174.600 -0.240 0.000 1.025 86 S CA 1.512 59.583 58.200 -0.215 0.000 0.993 86 S CB -0.459 62.732 63.200 -0.015 0.000 0.808 86 S HN 0.448 nan 8.310 nan 0.000 0.478 87 D N 0.721 121.004 120.400 -0.196 0.000 2.340 87 D HA 0.204 4.844 4.640 -0.000 0.000 0.220 87 D C 0.384 176.589 176.300 -0.159 0.000 1.039 87 D CA 0.169 54.080 54.000 -0.149 0.000 0.866 87 D CB -0.039 40.690 40.800 -0.120 0.000 0.913 87 D HN 0.115 nan 8.370 nan 0.000 0.523 88 S N -0.509 115.056 115.700 -0.226 0.000 3.635 88 S HA -0.247 4.223 4.470 -0.000 0.000 0.328 88 S C 1.330 175.857 174.600 -0.122 0.000 1.135 88 S CA 0.463 58.547 58.200 -0.194 0.000 0.942 88 S CB -1.089 62.020 63.200 -0.152 0.000 0.930 88 S HN 0.398 nan 8.310 nan 0.000 0.512 89 R N 0.406 120.842 120.500 -0.107 0.000 2.210 89 R HA 0.313 4.653 4.340 -0.000 0.000 0.203 89 R C 1.152 177.411 176.300 -0.069 0.000 1.010 89 R CA 1.270 57.334 56.100 -0.060 0.000 1.008 89 R CB 0.113 30.388 30.300 -0.041 0.000 0.923 89 R HN 0.794 nan 8.270 nan 0.000 0.469 90 I N -2.534 117.974 120.570 -0.104 0.000 2.892 90 I HA 0.527 4.697 4.170 -0.000 0.000 0.306 90 I C -0.941 175.109 176.117 -0.111 0.000 1.078 90 I CA -1.317 59.869 61.300 -0.190 0.000 1.032 90 I CB 2.291 40.116 38.000 -0.291 0.000 1.229 90 I HN -0.211 nan 8.210 nan 0.000 0.435 91 R N 3.007 123.426 120.500 -0.134 0.000 2.561 91 R HA 0.684 5.024 4.340 -0.000 0.000 0.297 91 R C -1.128 175.109 176.300 -0.106 0.000 0.969 91 R CA -0.898 55.159 56.100 -0.073 0.000 0.879 91 R CB 2.777 33.029 30.300 -0.080 0.000 1.178 91 R HN 0.699 nan 8.270 nan 0.000 0.445 92 V N -0.832 119.059 119.914 -0.039 0.000 2.628 92 V HA 0.765 4.885 4.120 -0.000 0.000 0.306 92 V C -0.475 175.458 176.094 -0.268 0.000 1.045 92 V CA -0.344 61.777 62.300 -0.298 0.000 0.905 92 V CB 2.091 33.697 31.823 -0.362 0.000 0.997 92 V HN 0.700 nan 8.190 nan 0.000 0.436 93 T N 4.714 118.991 114.554 -0.462 0.000 2.921 93 T HA 0.603 4.953 4.350 -0.000 0.000 0.297 93 T C -0.949 173.566 174.700 -0.309 0.000 1.013 93 T CA -0.036 61.927 62.100 -0.228 0.000 0.990 93 T CB 1.253 70.058 68.868 -0.105 0.000 1.023 93 T HN 0.540 nan 8.240 nan 0.000 0.447 94 F N 2.557 122.526 119.950 0.031 0.000 2.424 94 F HA 0.330 4.857 4.527 -0.001 0.000 0.356 94 F C 0.822 176.745 175.800 0.204 0.000 1.110 94 F CA -0.446 57.617 58.000 0.104 0.000 1.161 94 F CB 0.769 39.815 39.000 0.077 0.000 1.115 94 F HN 0.393 nan 8.300 nan 0.000 0.507 95 D N 2.321 122.892 120.400 0.284 0.000 2.168 95 D HA 0.648 5.288 4.640 -0.000 0.000 0.246 95 D C 0.300 176.799 176.300 0.331 0.000 1.050 95 D CA 0.082 54.240 54.000 0.264 0.000 0.857 95 D CB 1.971 42.848 40.800 0.129 0.000 1.169 95 D HN 0.760 nan 8.370 nan 0.000 0.453 96 G N -0.222 108.799 108.800 0.368 0.000 2.340 96 G HA2 0.290 4.250 3.960 -0.000 0.000 0.299 96 G HA3 0.290 4.250 3.960 -0.000 0.000 0.299 96 G C -1.510 173.536 174.900 0.244 0.000 1.291 96 G CA -0.593 44.721 45.100 0.357 0.000 0.841 96 G HN 0.297 nan 8.290 nan 0.000 0.500 97 V N 1.199 121.237 119.914 0.206 0.000 2.432 97 V HA 0.440 4.560 4.120 -0.000 0.000 0.271 97 V C 1.065 177.176 176.094 0.028 0.000 1.046 97 V CA -0.458 61.897 62.300 0.092 0.000 0.945 97 V CB 0.993 32.864 31.823 0.080 0.000 0.992 97 V HN 0.799 nan 8.190 nan 0.000 0.471 98 R N 3.370 123.817 120.500 -0.088 0.000 2.623 98 R HA 0.305 4.645 4.340 -0.000 0.000 0.271 98 R C 0.909 177.150 176.300 -0.098 0.000 1.043 98 R CA 0.793 56.777 56.100 -0.194 0.000 1.083 98 R CB 0.494 30.691 30.300 -0.172 0.000 0.974 98 R HN 0.888 nan 8.270 nan 0.000 0.436 99 G N 1.344 110.081 108.800 -0.104 0.000 3.137 99 G HA2 -0.067 3.892 3.960 -0.000 0.000 0.163 99 G HA3 -0.067 3.892 3.960 -0.000 0.000 0.163 99 G C 0.330 175.203 174.900 -0.046 0.000 1.602 99 G CA -0.066 45.009 45.100 -0.042 0.000 1.067 99 G HN 0.784 nan 8.290 nan 0.000 0.568 100 E N -0.596 119.584 120.200 -0.034 0.000 2.152 100 E HA 0.002 4.352 4.350 -0.000 0.000 0.192 100 E C 0.766 177.344 176.600 -0.035 0.000 0.983 100 E CA 1.282 57.664 56.400 -0.029 0.000 0.818 100 E CB 0.042 29.729 29.700 -0.022 0.000 0.758 100 E HN 0.464 nan 8.360 nan 0.000 0.467 101 T N -4.153 110.374 114.554 -0.046 0.000 2.883 101 T HA 0.311 4.661 4.350 -0.000 0.000 0.296 101 T C -2.387 172.267 174.700 -0.076 0.000 1.117 101 T CA -1.731 60.341 62.100 -0.047 0.000 1.006 101 T CB 1.591 70.442 68.868 -0.030 0.000 1.191 101 T HN -0.327 nan 8.240 nan 0.000 0.508 102 P HA -0.074 nan 4.420 nan 0.000 0.216 102 P C 0.715 177.948 177.300 -0.110 0.000 1.154 102 P CA 1.160 64.205 63.100 -0.092 0.000 0.865 102 P CB -0.094 31.575 31.700 -0.051 0.000 0.789 103 D N -0.832 119.532 120.400 -0.059 0.000 2.358 103 D HA 0.022 4.662 4.640 -0.000 0.000 0.241 103 D C 0.372 176.660 176.300 -0.020 0.000 1.094 103 D CA 0.862 54.846 54.000 -0.026 0.000 0.907 103 D CB -0.204 40.602 40.800 0.010 0.000 0.893 103 D HN 0.279 nan 8.370 nan 0.000 0.528 104 K N -0.417 119.922 120.400 -0.101 0.000 2.469 104 K HA 0.419 4.739 4.320 -0.000 0.000 0.254 104 K C -0.990 175.509 176.600 -0.168 0.000 0.939 104 K CA -0.751 55.514 56.287 -0.036 0.000 0.812 104 K CB 2.009 34.501 32.500 -0.014 0.000 1.301 104 K HN -0.235 nan 8.250 nan 0.000 0.433 105 F N 0.881 120.826 119.950 -0.008 0.000 2.480 105 F HA 0.307 4.835 4.527 0.001 0.000 0.329 105 F C 0.657 176.455 175.800 -0.003 0.000 1.091 105 F CA -0.852 57.148 58.000 0.001 0.000 0.972 105 F CB 1.395 40.396 39.000 0.002 0.000 1.150 105 F HN 0.428 nan 8.300 nan 0.000 0.467 106 N N 1.964 120.760 118.700 0.159 0.000 2.482 106 N HA 0.406 5.146 4.740 -0.000 0.000 0.260 106 N C -1.262 174.318 175.510 0.116 0.000 1.236 106 N CA 0.130 53.239 53.050 0.098 0.000 0.938 106 N CB 0.507 39.034 38.487 0.067 0.000 1.128 106 N HN 0.526 nan 8.380 nan 0.000 0.448 107 L N 0.973 122.240 121.223 0.074 0.000 2.354 107 L HA 0.461 4.801 4.340 -0.000 0.000 0.269 107 L C 0.121 177.039 176.870 0.080 0.000 1.005 107 L CA -0.766 54.126 54.840 0.087 0.000 0.819 107 L CB 2.011 44.105 42.059 0.059 0.000 1.311 107 L HN 0.473 nan 8.230 nan 0.000 0.423 108 S N 0.331 116.087 115.700 0.094 0.000 2.730 108 S HA 0.906 5.376 4.470 -0.000 0.000 0.284 108 S C 0.195 174.853 174.600 0.096 0.000 1.153 108 S CA 0.065 58.310 58.200 0.077 0.000 0.995 108 S CB 1.732 64.968 63.200 0.059 0.000 1.058 108 S HN 1.058 nan 8.310 nan 0.000 0.552 109 G N -0.354 108.488 108.800 0.069 0.000 2.483 109 G HA2 0.196 4.156 3.960 -0.000 0.000 0.521 109 G HA3 0.196 4.156 3.960 -0.000 0.000 0.521 109 G C 0.344 175.283 174.900 0.065 0.000 1.278 109 G CA 0.359 45.502 45.100 0.070 0.000 0.965 109 G HN 0.887 nan 8.290 nan 0.000 0.504 110 Q N -1.232 118.606 119.800 0.064 0.000 2.311 110 Q HA 0.719 5.059 4.340 -0.000 0.000 0.203 110 Q C 1.957 177.989 176.000 0.053 0.000 0.954 110 Q CA 2.287 58.119 55.803 0.048 0.000 0.885 110 Q CB -0.339 28.420 28.738 0.036 0.000 0.963 110 Q HN 2.594 nan 8.270 nan 0.000 0.471 111 A N 0.228 123.099 122.820 0.085 0.000 2.466 111 A HA 0.581 4.901 4.320 -0.000 0.000 0.238 111 A C 0.446 178.037 177.584 0.012 0.000 1.074 111 A CA 0.573 52.643 52.037 0.056 0.000 0.774 111 A CB -0.095 18.948 19.000 0.071 0.000 1.015 111 A HN 0.999 nan 8.150 nan 0.000 0.498 112 K N -0.212 120.182 120.400 -0.010 0.000 2.435 112 K HA 0.682 5.002 4.320 -0.000 0.000 0.251 112 K C 0.738 177.315 176.600 -0.038 0.000 0.954 112 K CA -0.062 56.214 56.287 -0.019 0.000 0.820 112 K CB 1.339 33.835 32.500 -0.008 0.000 1.292 112 K HN 2.594 nan 8.250 nan 0.000 0.436 113 G N -0.070 108.706 108.800 -0.041 0.000 2.176 113 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.232 113 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.232 113 G C 0.230 175.092 174.900 -0.063 0.000 0.986 113 G CA 0.366 45.439 45.100 -0.044 0.000 0.643 113 G HN 1.830 nan 8.290 nan 0.000 0.522 114 I N -2.846 117.670 120.570 -0.090 0.000 2.740 114 I HA 0.886 5.055 4.170 -0.000 0.000 0.303 114 I C -0.586 175.470 176.117 -0.101 0.000 1.044 114 I CA -1.418 59.806 61.300 -0.127 0.000 1.064 114 I CB 2.116 39.969 38.000 -0.246 0.000 1.249 114 I HN -0.091 nan 8.210 nan 0.000 0.433 115 N N 3.045 121.698 118.700 -0.077 0.000 2.831 115 N HA 0.628 5.368 4.740 -0.000 0.000 0.276 115 N C -1.762 173.741 175.510 -0.011 0.000 1.416 115 N CA -0.599 52.438 53.050 -0.022 0.000 0.799 115 N CB 2.243 40.736 38.487 0.010 0.000 1.554 115 N HN 0.633 nan 8.380 nan 0.000 0.541 116 L N 0.550 121.812 121.223 0.066 0.000 2.354 116 L HA 0.538 4.878 4.340 -0.000 0.000 0.269 116 L C -0.979 175.977 176.870 0.142 0.000 1.005 116 L CA -0.439 54.447 54.840 0.076 0.000 0.819 116 L CB 1.981 44.083 42.059 0.072 0.000 1.311 116 L HN 0.576 nan 8.230 nan 0.000 0.423 117 Q N 2.883 122.739 119.800 0.094 0.000 2.372 117 Q HA 0.624 4.964 4.340 -0.000 0.000 0.273 117 Q C -1.730 174.299 176.000 0.047 0.000 1.078 117 Q CA -0.573 55.299 55.803 0.115 0.000 0.806 117 Q CB 2.837 31.623 28.738 0.081 0.000 1.332 117 Q HN 0.618 nan 8.270 nan 0.000 0.435 118 I N 1.924 122.507 120.570 0.022 0.000 2.545 118 I HA 0.791 4.961 4.170 -0.000 0.000 0.292 118 I C -0.852 175.259 176.117 -0.011 0.000 1.040 118 I CA -0.756 60.489 61.300 -0.092 0.000 1.068 118 I CB 2.175 39.886 38.000 -0.482 0.000 1.251 118 I HN 0.649 nan 8.210 nan 0.000 0.424 119 A N 3.843 126.689 122.820 0.043 0.000 2.435 119 A HA 0.714 5.034 4.320 -0.000 0.000 0.304 119 A C -1.132 176.562 177.584 0.185 0.000 1.064 119 A CA -0.669 51.431 52.037 0.105 0.000 0.727 119 A CB 1.383 20.424 19.000 0.069 0.000 1.284 119 A HN 0.742 nan 8.150 nan 0.000 0.415 120 D N 0.168 120.700 120.400 0.220 0.000 2.478 120 D HA 0.232 4.872 4.640 -0.000 0.000 0.269 120 D C 1.306 177.604 176.300 -0.004 0.000 1.232 120 D CA 0.252 54.342 54.000 0.149 0.000 1.059 120 D CB 0.197 41.153 40.800 0.260 0.000 1.104 120 D HN 0.801 nan 8.370 nan 0.000 0.566 121 V N -2.549 117.310 119.914 -0.091 0.000 3.241 121 V HA 0.032 4.152 4.120 -0.000 0.000 0.269 121 V C 1.437 177.524 176.094 -0.012 0.000 1.151 121 V CA 0.900 63.156 62.300 -0.073 0.000 1.158 121 V CB -0.998 30.762 31.823 -0.105 0.000 0.764 121 V HN 0.467 nan 8.190 nan 0.000 0.508 122 R N 0.417 120.932 120.500 0.026 0.000 2.472 122 R HA 0.426 4.766 4.340 -0.000 0.000 0.279 122 R C 1.538 177.864 176.300 0.044 0.000 0.953 122 R CA 0.470 56.592 56.100 0.036 0.000 1.088 122 R CB 0.742 31.073 30.300 0.052 0.000 1.197 122 R HN 0.663 nan 8.270 nan 0.000 0.536 123 G N 1.421 110.250 108.800 0.048 0.000 2.157 123 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.248 123 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.248 123 G C -0.286 174.657 174.900 0.072 0.000 0.979 123 G CA -0.411 44.720 45.100 0.052 0.000 0.650 123 G HN 0.276 nan 8.290 nan 0.000 0.529 124 N N 0.965 119.722 118.700 0.095 0.000 2.447 124 N HA 0.253 4.992 4.740 -0.000 0.000 0.263 124 N C 0.516 176.104 175.510 0.130 0.000 1.226 124 N CA 0.324 53.443 53.050 0.115 0.000 0.906 124 N CB 0.713 39.286 38.487 0.143 0.000 1.060 124 N HN 0.205 nan 8.380 nan 0.000 0.468 125 I N 1.465 122.101 120.570 0.110 0.000 2.331 125 I HA 0.226 4.396 4.170 -0.000 0.000 0.292 125 I C 0.936 177.135 176.117 0.137 0.000 0.998 125 I CA -1.199 60.167 61.300 0.109 0.000 1.267 125 I CB 0.367 38.417 38.000 0.083 0.000 1.386 125 I HN 0.356 nan 8.210 nan 0.000 0.476 126 A N 7.700 130.617 122.820 0.162 0.000 2.407 126 A HA 0.501 4.821 4.320 -0.000 0.000 0.248 126 A C 0.263 177.987 177.584 0.233 0.000 1.082 126 A CA -0.266 51.914 52.037 0.238 0.000 0.785 126 A CB 0.266 19.403 19.000 0.229 0.000 1.020 126 A HN 0.742 nan 8.150 nan 0.000 0.489 127 R N 0.995 121.596 120.500 0.170 0.000 2.562 127 R HA 0.539 4.879 4.340 -0.000 0.000 0.298 127 R C 0.000 176.293 176.300 -0.012 0.000 0.961 127 R CA -0.215 55.877 56.100 -0.014 0.000 0.881 127 R CB 1.910 32.201 30.300 -0.015 0.000 1.159 127 R HN 0.920 nan 8.270 nan 0.000 0.450 128 A N 1.829 124.429 122.820 -0.367 0.000 2.563 128 A HA 0.320 4.640 4.320 -0.000 0.000 0.256 128 A C 1.321 178.923 177.584 0.029 0.000 1.056 128 A CA 1.227 53.173 52.037 -0.152 0.000 0.775 128 A CB -0.863 17.916 19.000 -0.368 0.000 0.973 128 A HN 1.015 nan 8.150 nan 0.000 0.516 129 G N 1.474 110.355 108.800 0.136 0.000 2.176 129 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.253 129 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.253 129 G C 0.138 175.074 174.900 0.060 0.000 0.979 129 G CA 0.745 45.894 45.100 0.081 0.000 0.641 129 G HN 0.836 nan 8.290 nan 0.000 0.530 130 K N 0.460 120.909 120.400 0.082 0.000 2.206 130 K HA 0.658 4.977 4.320 -0.000 0.000 0.264 130 K C 0.394 177.048 176.600 0.089 0.000 0.967 130 K CA -0.661 55.666 56.287 0.068 0.000 0.844 130 K CB 1.915 34.451 32.500 0.060 0.000 1.099 130 K HN 0.416 nan 8.250 nan 0.000 0.441 131 V N 5.186 125.134 119.914 0.056 0.000 2.694 131 V HA 0.044 4.164 4.120 -0.000 0.000 0.306 131 V C 0.026 176.186 176.094 0.109 0.000 1.054 131 V CA -0.050 62.282 62.300 0.054 0.000 1.161 131 V CB 0.276 32.110 31.823 0.018 0.000 0.916 131 V HN 0.657 nan 8.190 nan 0.000 0.490 132 M N 8.633 128.331 119.600 0.163 0.000 2.243 132 M HA 0.335 4.814 4.480 -0.000 0.000 0.341 132 M C -2.033 174.398 176.300 0.219 0.000 1.130 132 M CA -1.880 53.575 55.300 0.258 0.000 1.162 132 M CB 0.076 32.919 32.600 0.406 0.000 1.497 132 M HN 0.486 nan 8.290 nan 0.000 0.456 133 P HA 0.266 nan 4.420 nan 0.000 0.275 133 P C -0.992 176.343 177.300 0.059 0.000 1.227 133 P CA -0.451 62.709 63.100 0.099 0.000 0.781 133 P CB 0.319 32.077 31.700 0.095 0.000 0.906 134 A N 4.122 126.843 122.820 -0.165 0.000 2.454 134 A HA 0.514 4.834 4.320 -0.000 0.000 0.260 134 A C 0.572 178.038 177.584 -0.198 0.000 1.106 134 A CA -0.306 51.438 52.037 -0.489 0.000 0.780 134 A CB -0.812 17.900 19.000 -0.480 0.000 1.044 134 A HN 0.613 nan 8.150 nan 0.000 0.498 135 I N 0.014 120.552 120.570 -0.053 0.000 2.934 135 I HA 0.720 4.890 4.170 -0.000 0.000 0.306 135 I C -2.888 173.318 176.117 0.149 0.000 1.110 135 I CA -3.155 58.211 61.300 0.110 0.000 1.019 135 I CB 2.355 40.470 38.000 0.191 0.000 1.227 135 I HN 0.263 nan 8.210 nan 0.000 0.434 136 P HA 0.321 nan 4.420 nan 0.000 0.275 136 P C -0.760 176.615 177.300 0.124 0.000 1.228 136 P CA -0.194 62.959 63.100 0.089 0.000 0.786 136 P CB 0.677 32.402 31.700 0.042 0.000 0.927 137 L N 1.566 122.866 121.223 0.130 0.000 2.439 137 L HA 0.386 4.726 4.340 -0.000 0.000 0.261 137 L C 1.338 178.240 176.870 0.054 0.000 1.153 137 L CA -0.292 54.612 54.840 0.107 0.000 0.808 137 L CB 0.695 42.842 42.059 0.146 0.000 1.126 137 L HN 0.467 nan 8.230 nan 0.000 0.460 142 E N 0.324 120.524 120.200 -0.000 0.000 2.382 142 E HA 0.390 4.740 4.350 -0.000 0.000 0.190 142 E C 0.418 176.810 176.600 -0.346 0.000 1.125 142 E CA 1.025 57.371 56.400 -0.090 0.000 0.929 142 E CB 0.093 29.722 29.700 -0.117 0.000 1.053 142 E HN 0.865 nan 8.360 nan 0.000 0.475 143 A N 0.260 122.964 122.820 -0.193 0.000 2.324 143 A HA 0.570 4.890 4.320 -0.000 0.000 0.330 143 A C -0.829 176.604 177.584 -0.253 0.000 1.165 143 A CA -0.676 51.217 52.037 -0.241 0.000 0.813 143 A CB 0.807 19.707 19.000 -0.168 0.000 1.197 143 A HN 0.238 nan 8.150 nan 0.000 0.484 144 L N 2.404 123.438 121.223 -0.316 0.000 2.282 144 L HA 0.385 4.724 4.340 -0.000 0.000 0.288 144 L C -0.868 175.662 176.870 -0.567 0.000 1.033 144 L CA -0.610 53.974 54.840 -0.426 0.000 0.807 144 L CB 1.358 43.236 42.059 -0.302 0.000 1.209 144 L HN 0.622 nan 8.230 nan 0.000 0.423 145 D N 3.215 123.160 120.400 -0.759 0.000 2.391 145 D HA 0.440 5.080 4.640 -0.000 0.000 0.245 145 D C -0.994 174.659 176.300 -1.078 0.000 1.069 145 D CA -0.112 53.467 54.000 -0.701 0.000 0.831 145 D CB 2.092 42.654 40.800 -0.397 0.000 1.204 145 D HN 0.218 nan 8.370 nan 0.000 0.503 146 Y N -0.114 119.810 120.300 -0.625 0.000 2.602 146 Y HA 0.458 5.008 4.550 -0.000 0.000 0.342 146 Y C 0.493 176.064 175.900 -0.548 0.000 1.029 146 Y CA -0.747 56.968 58.100 -0.642 0.000 1.080 146 Y CB 2.327 40.253 38.460 -0.891 0.000 1.284 146 Y HN 0.028 nan 8.280 nan 0.000 0.485 147 T N 4.232 118.737 114.554 -0.082 0.000 2.879 147 T HA 0.556 4.906 4.350 -0.000 0.000 0.290 147 T C -0.993 173.771 174.700 0.106 0.000 0.993 147 T CA -0.808 61.302 62.100 0.016 0.000 0.975 147 T CB 0.497 69.365 68.868 -0.000 0.000 0.981 147 T HN 0.542 nan 8.240 nan 0.000 0.439 148 L N 1.806 123.141 121.223 0.186 0.000 2.322 148 L HA 0.952 5.292 4.340 -0.000 0.000 0.269 148 L C -0.422 176.500 176.870 0.086 0.000 1.012 148 L CA -1.272 53.646 54.840 0.131 0.000 0.815 148 L CB 1.866 44.005 42.059 0.133 0.000 1.295 148 L HN 0.741 nan 8.230 nan 0.000 0.438 149 R N 1.230 121.767 120.500 0.062 0.000 2.680 149 R HA 0.609 4.949 4.340 -0.000 0.000 0.269 149 R C -1.712 174.612 176.300 0.040 0.000 1.026 149 R CA -0.950 55.182 56.100 0.054 0.000 0.889 149 R CB 1.712 32.042 30.300 0.049 0.000 1.241 149 R HN 0.526 nan 8.270 nan 0.000 0.463 150 I N 2.889 123.475 120.570 0.027 0.000 2.440 150 I HA 0.380 4.550 4.170 -0.000 0.000 0.294 150 I C 0.641 176.752 176.117 -0.010 0.000 0.995 150 I CA -0.646 60.642 61.300 -0.020 0.000 1.306 150 I CB 1.359 39.312 38.000 -0.078 0.000 1.407 150 I HN 0.632 nan 8.210 nan 0.000 0.501 151 V N 4.011 123.912 119.914 -0.022 0.000 3.102 151 V HA 0.627 4.747 4.120 -0.000 0.000 0.312 151 V C 0.119 176.195 176.094 -0.030 0.000 1.135 151 V CA -1.321 60.975 62.300 -0.007 0.000 1.022 151 V CB 1.899 33.730 31.823 0.014 0.000 1.056 151 V HN 0.653 nan 8.190 nan 0.000 0.436 152 R N 1.785 122.272 120.500 -0.022 0.000 2.694 152 R HA 0.264 4.604 4.340 -0.000 0.000 0.268 152 R C 0.407 176.691 176.300 -0.027 0.000 1.061 152 R CA 0.470 56.551 56.100 -0.031 0.000 1.133 152 R CB 0.311 30.595 30.300 -0.028 0.000 1.020 152 R HN 1.006 nan 8.270 nan 0.000 0.475 153 N N 0.464 119.146 118.700 -0.031 0.000 2.170 153 N HA 0.074 4.814 4.740 -0.000 0.000 0.222 153 N C 0.835 176.332 175.510 -0.022 0.000 1.218 153 N CA 0.440 53.475 53.050 -0.025 0.000 0.889 153 N CB 1.281 39.752 38.487 -0.026 0.000 1.083 153 N HN 0.810 nan 8.380 nan 0.000 0.520 154 G N -1.117 107.669 108.800 -0.023 0.000 2.268 154 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.240 154 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.240 154 G C 0.381 175.269 174.900 -0.020 0.000 1.010 154 G CA 0.510 45.597 45.100 -0.021 0.000 0.618 154 G HN 0.834 nan 8.290 nan 0.000 0.516 155 K N 0.274 120.662 120.400 -0.021 0.000 2.098 155 K HA 0.905 5.225 4.320 -0.000 0.000 0.244 155 K C 0.532 177.120 176.600 -0.020 0.000 1.014 155 K CA 0.973 57.249 56.287 -0.018 0.000 0.917 155 K CB -0.144 32.346 32.500 -0.016 0.000 1.072 155 K HN 1.749 nan 8.250 nan 0.000 0.477 156 K N 0.956 121.346 120.400 -0.017 0.000 2.412 156 K HA 0.456 4.776 4.320 -0.000 0.000 0.281 156 K C 0.061 176.650 176.600 -0.018 0.000 1.027 156 K CA -0.255 56.023 56.287 -0.016 0.000 0.989 156 K CB 0.148 32.640 32.500 -0.012 0.000 0.935 156 K HN 0.678 nan 8.250 nan 0.000 0.475 157 L N 2.823 124.034 121.223 -0.020 0.000 2.410 157 L HA 0.256 4.596 4.340 -0.000 0.000 0.273 157 L C -0.151 176.711 176.870 -0.014 0.000 1.144 157 L CA 0.468 55.294 54.840 -0.022 0.000 0.863 157 L CB 0.353 42.398 42.059 -0.023 0.000 1.140 157 L HN 0.838 nan 8.230 nan 0.000 0.463 158 E N 4.372 124.565 120.200 -0.012 0.000 2.265 158 E HA 0.563 4.913 4.350 -0.000 0.000 0.262 158 E C -0.873 175.731 176.600 0.006 0.000 0.889 158 E CA -0.779 55.620 56.400 -0.002 0.000 0.789 158 E CB 1.427 31.127 29.700 0.001 0.000 1.221 158 E HN 0.761 nan 8.360 nan 0.000 0.414 159 A N 2.582 125.410 122.820 0.014 0.000 2.386 159 A HA 0.817 5.137 4.320 -0.000 0.000 0.248 159 A C 0.528 178.139 177.584 0.045 0.000 1.082 159 A CA 0.672 52.728 52.037 0.032 0.000 0.789 159 A CB 0.707 19.726 19.000 0.033 0.000 1.025 159 A HN 0.731 nan 8.150 nan 0.000 0.490 160 G N 0.621 109.467 108.800 0.078 0.000 2.315 160 G HA2 0.378 4.337 3.960 -0.000 0.000 0.294 160 G HA3 0.378 4.337 3.960 -0.000 0.000 0.294 160 G C -1.483 173.493 174.900 0.127 0.000 1.300 160 G CA -0.898 44.247 45.100 0.074 0.000 0.843 160 G HN 0.718 nan 8.290 nan 0.000 0.527 161 N N -0.418 118.334 118.700 0.086 0.000 2.493 161 N HA 0.762 5.502 4.740 -0.000 0.000 0.275 161 N C -0.594 175.006 175.510 0.150 0.000 1.186 161 N CA 0.005 53.089 53.050 0.056 0.000 0.978 161 N CB 1.112 39.577 38.487 -0.036 0.000 1.184 161 N HN 0.702 nan 8.380 nan 0.000 0.487 162 Y N -1.879 118.409 120.300 -0.019 0.000 0.000 162 Y HA 0.831 5.381 4.550 -0.000 0.000 0.000 162 Y C -0.925 174.961 175.900 -0.024 0.000 0.000 162 Y CA -1.532 56.559 58.100 -0.015 0.000 0.000 162 Y CB 0.608 39.062 38.460 -0.009 0.000 0.000 162 Y HN 0.552 nan 8.280 nan 0.000 0.000 163 F N -0.213 nan 119.950 nan 0.000 0.000 163 F HA 0.807 5.334 4.527 -0.000 0.000 0.000 163 F C -1.677 174.175 175.800 0.087 0.000 0.000 163 F CA -1.376 56.635 58.000 0.017 0.000 0.000 163 F CB 0.290 39.261 39.000 -0.048 0.000 0.000 163 F HN 0.932 nan 8.300 nan 0.000 0.000 164 A N 0.570 123.415 122.820 0.041 0.000 2.572 164 A HA 0.772 5.091 4.320 -0.000 0.000 0.295 164 A C -1.952 175.635 177.584 0.005 0.000 1.072 164 A CA -0.797 51.263 52.037 0.038 0.000 0.691 164 A CB 1.435 20.467 19.000 0.052 0.000 1.291 164 A HN 1.270 nan 8.150 nan 0.000 0.404 165 V N 2.218 122.145 119.914 0.022 0.000 2.370 165 V HA 0.453 4.573 4.120 -0.000 0.000 0.283 165 V C -0.313 175.801 176.094 0.034 0.000 1.023 165 V CA -0.237 62.074 62.300 0.019 0.000 0.857 165 V CB 0.996 32.839 31.823 0.032 0.000 0.985 165 V HN 0.693 nan 8.190 nan 0.000 0.443 166 L N 3.890 125.125 121.223 0.021 0.000 2.329 166 L HA 0.668 5.008 4.340 -0.000 0.000 0.279 166 L C 0.893 177.826 176.870 0.105 0.000 1.014 166 L CA -0.532 54.342 54.840 0.056 0.000 0.814 166 L CB 1.815 43.873 42.059 -0.001 0.000 1.257 166 L HN 0.757 nan 8.230 nan 0.000 0.424 167 G N 1.487 110.362 108.800 0.125 0.000 2.403 167 G HA2 0.280 4.240 3.960 -0.000 0.000 0.259 167 G HA3 0.280 4.240 3.960 -0.000 0.000 0.259 167 G C -1.171 173.798 174.900 0.116 0.000 1.244 167 G CA -0.087 45.078 45.100 0.109 0.000 0.849 167 G HN 0.395 nan 8.290 nan 0.000 0.532 168 F N 3.530 123.421 119.950 -0.098 0.000 2.325 168 F HA 0.486 5.013 4.527 0.000 0.000 0.369 168 F C 0.554 176.254 175.800 -0.165 0.000 1.095 168 F CA -1.293 56.543 58.000 -0.274 0.000 1.082 168 F CB 1.015 39.853 39.000 -0.271 0.000 1.289 168 F HN 0.384 nan 8.300 nan 0.000 0.462 169 R N 5.278 125.452 120.500 -0.543 0.000 2.265 169 R HA 0.633 4.973 4.340 -0.000 0.000 0.319 169 R C -1.672 174.341 176.300 -0.479 0.000 1.006 169 R CA -0.475 55.422 56.100 -0.339 0.000 0.880 169 R CB 1.165 31.353 30.300 -0.187 0.000 1.077 169 R HN 0.475 nan 8.270 nan 0.000 0.454 170 V N 4.996 124.744 119.914 -0.278 0.000 2.334 170 V HA 0.192 4.312 4.120 -0.000 0.000 0.281 170 V C -0.718 175.263 176.094 -0.188 0.000 1.016 170 V CA -0.801 61.328 62.300 -0.284 0.000 0.832 170 V CB 1.398 33.120 31.823 -0.169 0.000 0.999 170 V HN 0.752 nan 8.190 nan 0.000 0.439 171 D N 3.858 124.128 120.400 -0.217 0.000 2.280 171 D HA 0.353 4.993 4.640 -0.000 0.000 0.243 171 D C -0.616 175.562 176.300 -0.203 0.000 1.129 171 D CA -0.013 53.926 54.000 -0.102 0.000 0.848 171 D CB 1.205 41.963 40.800 -0.070 0.000 1.107 171 D HN 0.406 nan 8.370 nan 0.000 0.471 172 Y N 1.747 122.051 120.300 0.006 0.000 2.327 172 Y HA 0.123 4.673 4.550 -0.000 0.000 0.336 172 Y C 1.402 177.306 175.900 0.007 0.000 1.035 172 Y CA -0.429 57.681 58.100 0.017 0.000 1.165 172 Y CB 0.832 39.306 38.460 0.024 0.000 1.181 172 Y HN 0.144 nan 8.280 nan 0.000 0.494 173 E N 0.000 120.248 120.200 0.080 0.000 2.725 173 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 173 E CA 0.000 56.434 56.400 0.057 0.000 0.976 173 E CB 0.000 29.707 29.700 0.012 0.000 0.812 173 E HN 0.000 nan 8.360 nan 0.000 0.440