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 2oto_1_D DATA FIRST_RESID 58 DATA SEQUENCE NPAIQNIRLR HENKDLKARL ENAXEVAGRD FKRAEELEKA KQALEDQRKD DATA SEQUENCE LETKLKELQQ DYDLAKESTS WDRQRLEKEL EEKKEALELA IDQASRDYHR DATA SEQUENCE ATALEKELEE KKKALELAID QASQDYNRAN VLEKE 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 58 N HA 0.000 nan 4.740 nan 0.000 0.220 58 N C 0.000 175.510 175.510 0.000 0.000 1.280 58 N CA 0.000 53.050 53.050 0.000 0.000 0.885 58 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 59 P HA 0.445 nan 4.420 nan 0.000 0.297 59 P C -0.508 176.793 177.300 0.002 0.000 1.331 59 P CA -0.464 62.636 63.100 0.001 0.000 0.803 59 P CB 1.829 33.531 31.700 0.002 0.000 0.929 60 A N 2.679 125.499 122.820 0.001 0.000 2.545 60 A HA 0.216 4.536 4.320 -0.000 0.000 0.263 60 A C 1.315 178.900 177.584 0.001 0.000 1.202 60 A CA -0.358 51.680 52.037 0.002 0.000 0.959 60 A CB -0.553 18.448 19.000 0.002 0.000 1.124 60 A HN 0.607 nan 8.150 nan 0.000 0.543 61 I N -2.208 118.362 120.570 0.000 0.000 2.138 61 I HA -0.187 3.983 4.170 -0.000 0.000 0.225 61 I C 2.111 178.229 176.117 0.001 0.000 1.057 61 I CA 1.545 62.844 61.300 -0.002 0.000 1.343 61 I CB -1.165 36.833 38.000 -0.003 0.000 1.118 61 I HN 0.251 nan 8.210 nan 0.000 0.395 62 Q N 1.336 121.138 119.800 0.003 0.000 2.377 62 Q HA -0.405 3.935 4.340 -0.000 0.000 0.225 62 Q C 1.783 177.790 176.000 0.011 0.000 1.097 62 Q CA 3.350 59.157 55.803 0.007 0.000 0.985 62 Q CB -0.872 27.869 28.738 0.006 0.000 1.071 62 Q HN 0.690 nan 8.270 nan 0.000 0.505 63 N N -0.663 118.043 118.700 0.010 0.000 2.089 63 N HA -0.209 4.531 4.740 -0.000 0.000 0.198 63 N C 1.527 177.048 175.510 0.019 0.000 1.017 63 N CA 2.037 55.094 53.050 0.013 0.000 0.880 63 N CB -0.446 38.047 38.487 0.009 0.000 1.042 63 N HN 0.357 nan 8.380 nan 0.000 0.446 64 I N 0.678 121.255 120.570 0.012 0.000 2.118 64 I HA -0.261 3.909 4.170 -0.000 0.000 0.241 64 I C 2.380 178.514 176.117 0.027 0.000 1.070 64 I CA 1.355 62.661 61.300 0.011 0.000 1.327 64 I CB -1.237 36.758 38.000 -0.008 0.000 1.034 64 I HN 0.260 nan 8.210 nan 0.000 0.405 65 R N 1.003 121.516 120.500 0.023 0.000 2.082 65 R HA -0.174 4.166 4.340 -0.000 0.000 0.234 65 R C 2.544 178.895 176.300 0.085 0.000 1.136 65 R CA 1.507 57.636 56.100 0.048 0.000 0.935 65 R CB -0.375 29.943 30.300 0.031 0.000 0.842 65 R HN 0.278 nan 8.270 nan 0.000 0.430 66 L N 0.392 121.646 121.223 0.052 0.000 1.997 66 L HA -0.345 3.995 4.340 -0.000 0.000 0.227 66 L C 2.766 179.667 176.870 0.052 0.000 1.087 66 L CA 2.141 57.007 54.840 0.043 0.000 0.797 66 L CB -0.762 41.313 42.059 0.026 0.000 0.902 66 L HN 0.332 nan 8.230 nan 0.000 0.441 67 R N -1.143 119.389 120.500 0.054 0.000 2.133 67 R HA -0.289 4.051 4.340 -0.000 0.000 0.245 67 R C 2.295 178.636 176.300 0.068 0.000 1.137 67 R CA 2.227 58.358 56.100 0.051 0.000 0.947 67 R CB -0.944 29.388 30.300 0.052 0.000 0.865 67 R HN 0.443 nan 8.270 nan 0.000 0.437 68 H N 0.448 119.518 119.070 -0.001 0.000 2.352 68 H HA -0.131 4.425 4.556 0.000 0.000 0.299 68 H C 2.073 177.401 175.328 -0.000 0.000 1.097 68 H CA 2.090 58.138 56.048 -0.000 0.000 1.311 68 H CB 0.008 29.769 29.762 -0.000 0.000 1.377 68 H HN 0.310 nan 8.280 nan 0.000 0.504 69 E N -0.555 119.680 120.200 0.058 0.000 2.072 69 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 69 E C 1.863 178.441 176.600 -0.036 0.000 0.985 69 E CA 1.038 57.440 56.400 0.002 0.000 0.801 69 E CB 0.096 29.820 29.700 0.039 0.000 0.750 69 E HN 0.496 nan 8.360 nan 0.000 0.452 70 N N 0.927 119.615 118.700 -0.020 0.000 2.084 70 N HA -0.194 4.546 4.740 -0.000 0.000 0.190 70 N C 1.672 177.154 175.510 -0.047 0.000 1.030 70 N CA 1.049 54.084 53.050 -0.024 0.000 0.849 70 N CB -0.322 38.159 38.487 -0.010 0.000 1.012 70 N HN 0.154 nan 8.380 nan 0.000 0.423 71 K N 0.919 121.278 120.400 -0.069 0.000 2.044 71 K HA -0.168 4.152 4.320 -0.000 0.000 0.210 71 K C 0.915 177.449 176.600 -0.111 0.000 1.049 71 K CA 1.665 57.899 56.287 -0.088 0.000 0.927 71 K CB -0.004 32.430 32.500 -0.110 0.000 0.713 71 K HN 0.037 nan 8.250 nan 0.000 0.443 72 D N 0.436 120.737 120.400 -0.166 0.000 2.178 72 D HA -0.123 4.517 4.640 -0.000 0.000 0.202 72 D C 1.830 178.084 176.300 -0.077 0.000 0.974 72 D CA 0.732 54.647 54.000 -0.142 0.000 0.841 72 D CB -0.001 40.690 40.800 -0.183 0.000 0.953 72 D HN 0.116 nan 8.370 nan 0.000 0.478 73 L N 0.826 122.012 121.223 -0.061 0.000 2.095 73 L HA -0.024 4.316 4.340 -0.000 0.000 0.204 73 L C 2.211 179.062 176.870 -0.032 0.000 1.080 73 L CA 1.249 56.067 54.840 -0.036 0.000 0.759 73 L CB -0.629 41.415 42.059 -0.026 0.000 0.914 73 L HN -0.084 nan 8.230 nan 0.000 0.439 74 K N -0.150 120.229 120.400 -0.035 0.000 2.015 74 K HA -0.279 4.041 4.320 -0.000 0.000 0.216 74 K C 2.040 178.623 176.600 -0.029 0.000 1.052 74 K CA 1.832 58.102 56.287 -0.029 0.000 0.937 74 K CB -0.210 32.272 32.500 -0.030 0.000 0.719 74 K HN 0.282 nan 8.250 nan 0.000 0.446 75 A N 1.878 124.675 122.820 -0.038 0.000 1.884 75 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 75 A C 2.060 179.629 177.584 -0.026 0.000 1.197 75 A CA 2.022 54.038 52.037 -0.034 0.000 0.637 75 A CB -0.639 18.334 19.000 -0.046 0.000 0.827 75 A HN 0.320 nan 8.150 nan 0.000 0.450 76 R N -0.212 120.272 120.500 -0.026 0.000 2.096 76 R HA -0.106 4.234 4.340 -0.000 0.000 0.240 76 R C 1.914 178.206 176.300 -0.014 0.000 1.139 76 R CA 1.515 57.605 56.100 -0.018 0.000 0.952 76 R CB -1.348 28.942 30.300 -0.016 0.000 0.854 76 R HN 0.632 nan 8.270 nan 0.000 0.436 77 L N 0.551 121.765 121.223 -0.016 0.000 2.599 77 L HA -0.010 4.330 4.340 -0.000 0.000 0.230 77 L C 1.668 178.530 176.870 -0.014 0.000 1.141 77 L CA 0.356 55.188 54.840 -0.013 0.000 0.877 77 L CB -0.180 41.871 42.059 -0.014 0.000 1.009 77 L HN 0.073 nan 8.230 nan 0.000 0.447 78 E N 0.983 121.174 120.200 -0.014 0.000 2.011 78 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 78 E C 1.852 178.446 176.600 -0.010 0.000 0.980 78 E CA 1.507 57.899 56.400 -0.013 0.000 0.814 78 E CB -0.183 29.508 29.700 -0.014 0.000 0.775 78 E HN 0.512 nan 8.360 nan 0.000 0.454 79 N N 1.158 119.853 118.700 -0.008 0.000 2.166 79 N HA -0.092 4.648 4.740 -0.000 0.000 0.186 79 N C 0.669 176.178 175.510 -0.001 0.000 1.019 79 N CA 1.135 54.183 53.050 -0.004 0.000 0.856 79 N CB -0.556 37.929 38.487 -0.004 0.000 0.993 79 N HN 0.172 nan 8.380 nan 0.000 0.426 83 V N 2.156 122.080 119.914 0.015 0.000 2.323 83 V HA -0.111 4.009 4.120 -0.000 0.000 0.244 83 V C 2.715 178.831 176.094 0.037 0.000 1.041 83 V CA 2.393 64.706 62.300 0.022 0.000 1.025 83 V CB -0.480 31.352 31.823 0.016 0.000 0.656 83 V HN 0.512 nan 8.190 nan 0.000 0.451 84 A N 0.440 123.283 122.820 0.039 0.000 1.917 84 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 84 A C 2.375 180.019 177.584 0.100 0.000 1.182 84 A CA 2.234 54.310 52.037 0.066 0.000 0.633 84 A CB -1.276 17.753 19.000 0.047 0.000 0.819 84 A HN 0.542 nan 8.150 nan 0.000 0.448 85 G N -0.783 108.054 108.800 0.062 0.000 2.453 85 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.215 85 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.215 85 G C 1.693 176.651 174.900 0.097 0.000 1.201 85 G CA 0.928 46.072 45.100 0.072 0.000 0.784 85 G HN 0.549 nan 8.290 nan 0.000 0.545 86 R N 0.438 120.974 120.500 0.060 0.000 2.140 86 R HA -0.143 4.197 4.340 -0.000 0.000 0.250 86 R C 2.240 178.574 176.300 0.057 0.000 1.150 86 R CA 1.950 58.079 56.100 0.049 0.000 0.966 86 R CB -0.338 29.981 30.300 0.031 0.000 0.869 86 R HN 0.359 nan 8.270 nan 0.000 0.445 87 D N -0.440 120.000 120.400 0.067 0.000 2.083 87 D HA -0.144 4.496 4.640 -0.000 0.000 0.199 87 D C 1.462 177.817 176.300 0.091 0.000 0.980 87 D CA 1.061 55.098 54.000 0.061 0.000 0.851 87 D CB -0.498 40.334 40.800 0.054 0.000 0.997 87 D HN 0.018 nan 8.370 nan 0.000 0.449 88 F N 1.838 121.787 119.950 -0.002 0.000 2.076 88 F HA -0.411 4.116 4.527 -0.000 0.000 0.294 88 F C 2.111 177.910 175.800 -0.002 0.000 1.078 88 F CA 2.459 60.458 58.000 -0.002 0.000 1.247 88 F CB -0.073 38.926 39.000 -0.002 0.000 0.984 88 F HN 0.006 nan 8.300 nan 0.000 0.491 89 K N -0.239 120.289 120.400 0.213 0.000 1.980 89 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 89 K C 2.299 178.909 176.600 0.017 0.000 1.043 89 K CA 0.947 57.301 56.287 0.111 0.000 0.938 89 K CB -0.919 31.649 32.500 0.113 0.000 0.724 89 K HN 0.112 nan 8.250 nan 0.000 0.438 90 R N 1.555 122.067 120.500 0.021 0.000 2.159 90 R HA -0.234 4.106 4.340 -0.000 0.000 0.249 90 R C 2.281 178.561 176.300 -0.033 0.000 1.136 90 R CA 2.321 58.420 56.100 -0.002 0.000 0.951 90 R CB -0.933 29.371 30.300 0.006 0.000 0.876 90 R HN 0.449 nan 8.270 nan 0.000 0.440 91 A N 0.814 123.600 122.820 -0.055 0.000 1.841 91 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 91 A C 2.177 179.674 177.584 -0.145 0.000 1.199 91 A CA 1.837 53.812 52.037 -0.103 0.000 0.621 91 A CB -0.868 18.050 19.000 -0.137 0.000 0.835 91 A HN 0.618 nan 8.150 nan 0.000 0.445 92 E N -0.861 119.202 120.200 -0.229 0.000 2.026 92 E HA -0.300 4.050 4.350 -0.000 0.000 0.206 92 E C 2.144 178.680 176.600 -0.107 0.000 1.028 92 E CA 1.538 57.802 56.400 -0.226 0.000 0.845 92 E CB -0.263 29.280 29.700 -0.262 0.000 0.772 92 E HN 0.588 nan 8.360 nan 0.000 0.462 93 E N 0.841 121.004 120.200 -0.062 0.000 2.136 93 E HA -0.275 4.075 4.350 -0.000 0.000 0.208 93 E C 2.238 178.817 176.600 -0.035 0.000 1.035 93 E CA 1.617 57.999 56.400 -0.031 0.000 0.838 93 E CB -0.513 29.179 29.700 -0.013 0.000 0.748 93 E HN 0.374 nan 8.360 nan 0.000 0.459 94 L N 0.992 122.189 121.223 -0.042 0.000 1.997 94 L HA -0.261 4.079 4.340 -0.000 0.000 0.216 94 L C 2.838 179.686 176.870 -0.038 0.000 1.074 94 L CA 2.308 57.126 54.840 -0.037 0.000 0.763 94 L CB -0.986 41.049 42.059 -0.041 0.000 0.890 94 L HN 0.377 nan 8.230 nan 0.000 0.434 95 E N 0.656 120.826 120.200 -0.050 0.000 2.284 95 E HA -0.292 4.058 4.350 -0.000 0.000 0.200 95 E C 1.760 178.340 176.600 -0.033 0.000 1.008 95 E CA 1.585 57.958 56.400 -0.045 0.000 0.829 95 E CB -0.132 29.532 29.700 -0.060 0.000 0.744 95 E HN 0.581 nan 8.360 nan 0.000 0.491 96 K N 0.534 120.917 120.400 -0.029 0.000 2.078 96 K HA 0.164 4.484 4.320 -0.000 0.000 0.203 96 K C 2.262 178.852 176.600 -0.016 0.000 1.043 96 K CA 0.739 57.014 56.287 -0.019 0.000 0.960 96 K CB -0.068 32.423 32.500 -0.015 0.000 0.761 96 K HN 0.136 nan 8.250 nan 0.000 0.448 97 A N 2.424 125.234 122.820 -0.017 0.000 2.225 97 A HA -0.190 4.130 4.320 -0.000 0.000 0.215 97 A C 1.819 179.394 177.584 -0.014 0.000 1.164 97 A CA 1.512 53.541 52.037 -0.014 0.000 0.710 97 A CB -0.512 18.480 19.000 -0.013 0.000 0.780 97 A HN 0.412 nan 8.150 nan 0.000 0.473 98 K N -1.280 119.110 120.400 -0.017 0.000 2.214 98 K HA 0.062 4.382 4.320 -0.000 0.000 0.201 98 K C 1.988 178.579 176.600 -0.015 0.000 1.049 98 K CA 0.744 57.022 56.287 -0.016 0.000 0.978 98 K CB -0.331 32.157 32.500 -0.019 0.000 0.842 98 K HN 0.210 nan 8.250 nan 0.000 0.474 99 Q N 1.866 121.657 119.800 -0.015 0.000 1.998 99 Q HA -0.220 4.120 4.340 -0.000 0.000 0.209 99 Q C 2.151 178.145 176.000 -0.011 0.000 1.002 99 Q CA 2.729 58.525 55.803 -0.013 0.000 0.858 99 Q CB -0.764 27.967 28.738 -0.013 0.000 0.932 99 Q HN 0.423 nan 8.270 nan 0.000 0.416 100 A N 0.434 123.248 122.820 -0.010 0.000 1.882 100 A HA -0.282 4.038 4.320 -0.000 0.000 0.220 100 A C 2.183 179.762 177.584 -0.008 0.000 1.253 100 A CA 2.129 54.161 52.037 -0.008 0.000 0.664 100 A CB -1.422 17.573 19.000 -0.008 0.000 0.838 100 A HN 0.603 nan 8.150 nan 0.000 0.460 101 L N -0.116 121.101 121.223 -0.009 0.000 2.131 101 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 101 L C 2.452 179.316 176.870 -0.009 0.000 1.092 101 L CA 2.592 57.426 54.840 -0.009 0.000 0.759 101 L CB -0.414 41.639 42.059 -0.010 0.000 0.903 101 L HN 0.666 nan 8.230 nan 0.000 0.435 102 E N -0.408 119.786 120.200 -0.010 0.000 2.110 102 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 102 E C 1.573 178.168 176.600 -0.008 0.000 0.988 102 E CA 1.784 58.179 56.400 -0.010 0.000 0.804 102 E CB -0.561 29.133 29.700 -0.010 0.000 0.745 102 E HN 0.494 nan 8.360 nan 0.000 0.458 103 D N 1.022 121.417 120.400 -0.008 0.000 2.103 103 D HA -0.222 4.418 4.640 -0.000 0.000 0.190 103 D C 2.046 178.342 176.300 -0.007 0.000 0.997 103 D CA 2.004 56.000 54.000 -0.007 0.000 0.833 103 D CB -0.572 40.224 40.800 -0.006 0.000 0.961 103 D HN 0.463 nan 8.370 nan 0.000 0.447 104 Q N -0.146 119.649 119.800 -0.007 0.000 2.217 104 Q HA -0.241 4.099 4.340 -0.000 0.000 0.209 104 Q C 2.160 178.155 176.000 -0.008 0.000 0.988 104 Q CA 1.782 57.580 55.803 -0.007 0.000 0.878 104 Q CB -0.303 28.431 28.738 -0.007 0.000 0.909 104 Q HN 0.318 nan 8.270 nan 0.000 0.424 105 R N 0.771 121.266 120.500 -0.008 0.000 2.119 105 R HA 0.001 4.341 4.340 -0.000 0.000 0.222 105 R C 1.928 178.223 176.300 -0.009 0.000 1.088 105 R CA 1.203 57.297 56.100 -0.009 0.000 0.984 105 R CB -0.136 30.159 30.300 -0.009 0.000 0.884 105 R HN -0.032 nan 8.270 nan 0.000 0.447 106 K N 0.621 121.017 120.400 -0.008 0.000 2.103 106 K HA -0.165 4.155 4.320 -0.000 0.000 0.204 106 K C 1.294 177.890 176.600 -0.007 0.000 1.052 106 K CA 1.709 57.992 56.287 -0.007 0.000 0.945 106 K CB -0.293 32.203 32.500 -0.006 0.000 0.722 106 K HN 0.360 nan 8.250 nan 0.000 0.443 107 D N 0.848 121.244 120.400 -0.006 0.000 2.230 107 D HA -0.253 4.387 4.640 -0.000 0.000 0.189 107 D C 1.911 178.207 176.300 -0.007 0.000 1.006 107 D CA 2.073 56.069 54.000 -0.006 0.000 0.853 107 D CB -0.219 40.578 40.800 -0.006 0.000 0.959 107 D HN 0.169 nan 8.370 nan 0.000 0.449 108 L N -0.061 121.157 121.223 -0.008 0.000 2.083 108 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 108 L C 2.703 179.566 176.870 -0.011 0.000 1.083 108 L CA 1.333 56.167 54.840 -0.010 0.000 0.752 108 L CB -0.730 41.323 42.059 -0.011 0.000 0.899 108 L HN 0.336 nan 8.230 nan 0.000 0.433 109 E N 0.320 120.514 120.200 -0.010 0.000 2.070 109 E HA -0.280 4.070 4.350 -0.000 0.000 0.197 109 E C 2.018 178.612 176.600 -0.009 0.000 1.004 109 E CA 2.441 58.835 56.400 -0.010 0.000 0.805 109 E CB 0.045 29.740 29.700 -0.009 0.000 0.744 109 E HN 0.594 nan 8.360 nan 0.000 0.451 110 T N -0.478 114.071 114.554 -0.007 0.000 2.777 110 T HA -0.087 4.263 4.350 -0.000 0.000 0.266 110 T C 1.823 176.520 174.700 -0.006 0.000 1.040 110 T CA 0.903 62.999 62.100 -0.006 0.000 1.141 110 T CB -0.174 68.691 68.868 -0.004 0.000 0.868 110 T HN 0.015 nan 8.240 nan 0.000 0.444 111 K N 1.134 121.530 120.400 -0.007 0.000 2.152 111 K HA 0.064 4.384 4.320 -0.000 0.000 0.206 111 K C 2.282 178.876 176.600 -0.009 0.000 1.048 111 K CA 0.855 57.138 56.287 -0.007 0.000 0.933 111 K CB -0.637 31.858 32.500 -0.007 0.000 0.721 111 K HN 0.406 nan 8.250 nan 0.000 0.447 112 L N 0.962 122.177 121.223 -0.013 0.000 2.034 112 L HA -0.109 4.231 4.340 -0.000 0.000 0.203 112 L C 2.698 179.560 176.870 -0.014 0.000 1.074 112 L CA 1.099 55.929 54.840 -0.018 0.000 0.748 112 L CB -0.377 41.667 42.059 -0.024 0.000 0.905 112 L HN 0.126 nan 8.230 nan 0.000 0.439 113 K N -0.074 120.320 120.400 -0.011 0.000 2.144 113 K HA -0.265 4.055 4.320 -0.000 0.000 0.209 113 K C 1.924 178.524 176.600 -0.001 0.000 1.047 113 K CA 1.695 57.978 56.287 -0.006 0.000 0.927 113 K CB 0.023 32.520 32.500 -0.005 0.000 0.716 113 K HN 0.265 nan 8.250 nan 0.000 0.454 114 E N 0.778 120.977 120.200 -0.002 0.000 2.023 114 E HA -0.224 4.126 4.350 -0.000 0.000 0.196 114 E C 2.053 178.657 176.600 0.007 0.000 1.003 114 E CA 1.061 57.462 56.400 0.002 0.000 0.809 114 E CB -0.463 29.237 29.700 -0.000 0.000 0.755 114 E HN 0.262 nan 8.360 nan 0.000 0.449 115 L N 1.576 122.802 121.223 0.005 0.000 2.362 115 L HA -0.137 4.203 4.340 -0.000 0.000 0.219 115 L C 2.353 179.239 176.870 0.027 0.000 1.134 115 L CA 1.118 55.967 54.840 0.016 0.000 0.807 115 L CB -0.284 41.778 42.059 0.006 0.000 0.927 115 L HN 0.065 nan 8.230 nan 0.000 0.447 116 Q N -0.014 119.793 119.800 0.011 0.000 1.985 116 Q HA -0.264 4.076 4.340 -0.000 0.000 0.207 116 Q C 2.039 178.067 176.000 0.047 0.000 0.996 116 Q CA 2.506 58.320 55.803 0.018 0.000 0.851 116 Q CB -0.380 28.361 28.738 0.005 0.000 0.921 116 Q HN 0.691 nan 8.270 nan 0.000 0.418 117 Q N 0.309 120.127 119.800 0.030 0.000 2.112 117 Q HA -0.197 4.143 4.340 -0.000 0.000 0.206 117 Q C 1.497 177.516 176.000 0.032 0.000 0.987 117 Q CA 1.683 57.501 55.803 0.026 0.000 0.858 117 Q CB -0.658 28.087 28.738 0.011 0.000 0.905 117 Q HN 0.332 nan 8.270 nan 0.000 0.420 118 D N 0.598 121.022 120.400 0.040 0.000 2.240 118 D HA -0.202 4.438 4.640 -0.000 0.000 0.204 118 D C 1.742 178.081 176.300 0.066 0.000 1.018 118 D CA 1.622 55.647 54.000 0.041 0.000 0.887 118 D CB -0.833 39.996 40.800 0.049 0.000 1.087 118 D HN 0.307 nan 8.370 nan 0.000 0.464 119 Y N 1.081 121.364 120.300 -0.029 0.000 2.029 119 Y HA -0.356 4.194 4.550 0.000 0.000 0.269 119 Y C 2.049 177.930 175.900 -0.031 0.000 1.201 119 Y CA 2.428 60.512 58.100 -0.028 0.000 1.115 119 Y CB -0.516 37.932 38.460 -0.020 0.000 0.945 119 Y HN 0.062 nan 8.280 nan 0.000 0.497 120 D N -0.687 119.837 120.400 0.207 0.000 2.322 120 D HA -0.198 4.442 4.640 -0.000 0.000 0.210 120 D C 1.370 177.678 176.300 0.013 0.000 0.983 120 D CA 1.736 55.803 54.000 0.111 0.000 0.902 120 D CB -0.181 40.667 40.800 0.080 0.000 0.905 120 D HN 0.490 nan 8.370 nan 0.000 0.483 121 L N -2.083 119.122 121.223 -0.030 0.000 3.017 121 L HA 0.376 4.716 4.340 -0.000 0.000 0.265 121 L C 2.100 178.882 176.870 -0.146 0.000 1.128 121 L CA 0.356 55.143 54.840 -0.088 0.000 0.984 121 L CB -0.073 41.941 42.059 -0.075 0.000 1.464 121 L HN -0.109 nan 8.230 nan 0.000 0.556 122 A N 0.745 123.482 122.820 -0.137 0.000 1.908 122 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 122 A C 2.212 179.666 177.584 -0.216 0.000 1.181 122 A CA 1.613 53.546 52.037 -0.173 0.000 0.627 122 A CB -0.220 18.682 19.000 -0.163 0.000 0.818 122 A HN 0.116 nan 8.150 nan 0.000 0.445 123 K N -0.169 120.081 120.400 -0.251 0.000 2.032 123 K HA -0.155 4.165 4.320 -0.000 0.000 0.209 123 K C 1.819 178.322 176.600 -0.162 0.000 1.048 123 K CA 1.691 57.842 56.287 -0.227 0.000 0.927 123 K CB -0.697 31.661 32.500 -0.237 0.000 0.712 123 K HN 0.566 nan 8.250 nan 0.000 0.441 124 E N 0.689 120.794 120.200 -0.159 0.000 2.068 124 E HA -0.222 4.128 4.350 -0.000 0.000 0.207 124 E C 2.080 178.473 176.600 -0.345 0.000 1.032 124 E CA 2.004 58.285 56.400 -0.198 0.000 0.839 124 E CB -0.477 29.075 29.700 -0.246 0.000 0.758 124 E HN 0.210 nan 8.360 nan 0.000 0.457 125 S N -1.365 114.107 115.700 -0.380 0.000 2.378 125 S HA -0.228 4.242 4.470 -0.000 0.000 0.221 125 S C 2.024 176.486 174.600 -0.230 0.000 1.037 125 S CA 2.254 60.223 58.200 -0.386 0.000 1.069 125 S CB -0.871 62.164 63.200 -0.276 0.000 1.006 125 S HN 0.453 nan 8.310 nan 0.000 0.423 126 T N 1.519 115.975 114.554 -0.164 0.000 2.565 126 T HA -0.215 4.135 4.350 -0.000 0.000 0.265 126 T C 2.131 176.802 174.700 -0.050 0.000 1.082 126 T CA 2.168 64.207 62.100 -0.102 0.000 1.173 126 T CB -1.144 67.654 68.868 -0.116 0.000 0.864 126 T HN 0.615 nan 8.240 nan 0.000 0.425 127 S N 0.797 116.474 115.700 -0.038 0.000 2.365 127 S HA -0.201 4.269 4.470 -0.000 0.000 0.221 127 S C 1.770 176.449 174.600 0.133 0.000 1.037 127 S CA 2.175 60.397 58.200 0.036 0.000 1.060 127 S CB -0.767 62.461 63.200 0.047 0.000 0.974 127 S HN 0.785 nan 8.310 nan 0.000 0.427 128 W N 2.014 123.300 121.300 -0.024 0.000 3.077 128 W HA 0.344 5.004 4.660 -0.000 0.000 0.245 128 W C 0.883 177.392 176.519 -0.016 0.000 1.316 128 W CA 0.020 57.355 57.345 -0.017 0.000 1.537 128 W CB -0.816 28.635 29.460 -0.014 0.000 1.131 128 W HN 0.224 nan 8.180 nan 0.000 0.695 129 D N 0.730 121.257 120.400 0.211 0.000 2.183 129 D HA -0.067 4.573 4.640 -0.000 0.000 0.205 129 D C 2.127 178.487 176.300 0.100 0.000 0.962 129 D CA 1.229 55.314 54.000 0.142 0.000 0.849 129 D CB 0.058 40.884 40.800 0.043 0.000 0.978 129 D HN 0.276 nan 8.370 nan 0.000 0.488 130 R N 0.691 121.237 120.500 0.076 0.000 2.120 130 R HA -0.075 4.265 4.340 -0.000 0.000 0.234 130 R C 2.208 178.542 176.300 0.058 0.000 1.123 130 R CA 0.720 56.850 56.100 0.051 0.000 0.975 130 R CB -0.237 30.084 30.300 0.036 0.000 0.866 130 R HN 0.337 nan 8.270 nan 0.000 0.446 131 Q N 0.963 120.815 119.800 0.087 0.000 2.014 131 Q HA -0.203 4.137 4.340 -0.000 0.000 0.207 131 Q C 2.227 178.251 176.000 0.041 0.000 0.993 131 Q CA 1.764 57.604 55.803 0.062 0.000 0.850 131 Q CB -0.245 28.537 28.738 0.073 0.000 0.916 131 Q HN 0.395 nan 8.270 nan 0.000 0.417 132 R N 0.514 121.052 120.500 0.063 0.000 2.103 132 R HA -0.206 4.134 4.340 -0.000 0.000 0.234 132 R C 2.521 178.840 176.300 0.031 0.000 1.132 132 R CA 1.730 57.856 56.100 0.044 0.000 0.925 132 R CB -0.924 29.418 30.300 0.070 0.000 0.842 132 R HN 0.247 nan 8.270 nan 0.000 0.430 133 L N 1.436 122.681 121.223 0.036 0.000 2.089 133 L HA -0.242 4.098 4.340 -0.000 0.000 0.213 133 L C 2.123 179.003 176.870 0.017 0.000 1.079 133 L CA 1.919 56.774 54.840 0.024 0.000 0.758 133 L CB -0.417 41.656 42.059 0.024 0.000 0.891 133 L HN 0.218 nan 8.230 nan 0.000 0.433 134 E N 0.216 120.427 120.200 0.018 0.000 2.005 134 E HA -0.336 4.014 4.350 -0.000 0.000 0.198 134 E C 2.238 178.842 176.600 0.006 0.000 1.010 134 E CA 1.955 58.361 56.400 0.011 0.000 0.825 134 E CB -0.238 29.469 29.700 0.011 0.000 0.769 134 E HN 0.574 nan 8.360 nan 0.000 0.456 135 K N 0.618 121.021 120.400 0.004 0.000 2.127 135 K HA -0.262 4.058 4.320 -0.000 0.000 0.208 135 K C 2.010 178.611 176.600 0.001 0.000 1.047 135 K CA 1.756 58.042 56.287 -0.002 0.000 0.927 135 K CB -0.018 32.477 32.500 -0.008 0.000 0.716 135 K HN -0.061 nan 8.250 nan 0.000 0.450 136 E N 0.719 120.922 120.200 0.005 0.000 2.012 136 E HA -0.176 4.174 4.350 -0.000 0.000 0.197 136 E C 1.871 178.474 176.600 0.004 0.000 1.007 136 E CA 1.690 58.093 56.400 0.006 0.000 0.816 136 E CB -0.298 29.407 29.700 0.009 0.000 0.762 136 E HN 0.327 nan 8.360 nan 0.000 0.451 137 L N 0.436 121.662 121.223 0.005 0.000 2.079 137 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 137 L C 2.449 179.321 176.870 0.002 0.000 1.081 137 L CA 1.328 56.170 54.840 0.004 0.000 0.752 137 L CB -0.507 41.554 42.059 0.004 0.000 0.896 137 L HN 0.102 nan 8.230 nan 0.000 0.433 138 E N 0.389 120.590 120.200 0.001 0.000 2.051 138 E HA -0.236 4.114 4.350 -0.000 0.000 0.192 138 E C 2.092 178.691 176.600 -0.002 0.000 0.991 138 E CA 1.205 57.605 56.400 -0.001 0.000 0.799 138 E CB -0.079 29.619 29.700 -0.003 0.000 0.748 138 E HN 0.379 nan 8.360 nan 0.000 0.449 139 E N 0.432 120.631 120.200 -0.002 0.000 2.038 139 E HA -0.271 4.079 4.350 -0.000 0.000 0.195 139 E C 2.080 178.681 176.600 0.000 0.000 1.000 139 E CA 1.514 57.913 56.400 -0.001 0.000 0.803 139 E CB -0.136 29.563 29.700 -0.001 0.000 0.750 139 E HN 0.142 nan 8.360 nan 0.000 0.448 140 K N 0.797 121.198 120.400 0.001 0.000 2.032 140 K HA -0.209 4.111 4.320 -0.000 0.000 0.209 140 K C 2.160 178.761 176.600 0.002 0.000 1.048 140 K CA 1.673 57.961 56.287 0.002 0.000 0.927 140 K CB -0.053 32.449 32.500 0.003 0.000 0.712 140 K HN -0.018 nan 8.250 nan 0.000 0.441 141 K N 0.643 121.044 120.400 0.001 0.000 2.020 141 K HA -0.231 4.089 4.320 -0.000 0.000 0.212 141 K C 2.258 178.858 176.600 0.001 0.000 1.050 141 K CA 1.920 58.207 56.287 0.001 0.000 0.929 141 K CB -0.211 32.289 32.500 0.000 0.000 0.714 141 K HN 0.388 nan 8.250 nan 0.000 0.443 142 E N 0.707 120.907 120.200 0.000 0.000 2.031 142 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 142 E C 2.045 178.645 176.600 0.001 0.000 0.994 142 E CA 1.077 57.477 56.400 -0.000 0.000 0.800 142 E CB -0.071 29.628 29.700 -0.001 0.000 0.752 142 E HN 0.266 nan 8.360 nan 0.000 0.447 143 A N 1.547 124.368 122.820 0.002 0.000 1.884 143 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 143 A C 2.322 179.908 177.584 0.004 0.000 1.197 143 A CA 1.821 53.860 52.037 0.003 0.000 0.637 143 A CB -1.011 17.991 19.000 0.003 0.000 0.827 143 A HN 0.346 nan 8.150 nan 0.000 0.450 144 L N -0.732 120.494 121.223 0.004 0.000 2.013 144 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 144 L C 2.797 179.670 176.870 0.005 0.000 1.073 144 L CA 1.735 56.578 54.840 0.005 0.000 0.753 144 L CB -0.588 41.474 42.059 0.004 0.000 0.890 144 L HN 0.375 nan 8.230 nan 0.000 0.432 145 E N -0.203 119.999 120.200 0.003 0.000 2.049 145 E HA -0.274 4.076 4.350 -0.000 0.000 0.198 145 E C 2.174 178.777 176.600 0.005 0.000 1.007 145 E CA 1.330 57.732 56.400 0.003 0.000 0.809 145 E CB -0.586 29.114 29.700 0.001 0.000 0.749 145 E HN 0.269 nan 8.360 nan 0.000 0.450 146 L N 0.963 122.189 121.223 0.005 0.000 1.990 146 L HA -0.200 4.140 4.340 -0.000 0.000 0.213 146 L C 2.320 179.196 176.870 0.011 0.000 1.072 146 L CA 2.246 57.090 54.840 0.007 0.000 0.755 146 L CB -0.879 41.183 42.059 0.005 0.000 0.889 146 L HN 0.107 nan 8.230 nan 0.000 0.432 147 A N -0.698 122.128 122.820 0.011 0.000 1.940 147 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 147 A C 2.286 179.881 177.584 0.019 0.000 1.176 147 A CA 2.257 54.303 52.037 0.014 0.000 0.631 147 A CB -0.901 18.106 19.000 0.013 0.000 0.814 147 A HN 0.522 nan 8.150 nan 0.000 0.446 148 I N -0.653 119.926 120.570 0.015 0.000 2.252 148 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 148 I C 2.292 178.423 176.117 0.022 0.000 1.102 148 I CA 1.432 62.742 61.300 0.017 0.000 1.385 148 I CB -0.329 37.676 38.000 0.009 0.000 1.064 148 I HN 0.323 nan 8.210 nan 0.000 0.414 149 D N 0.767 121.178 120.400 0.017 0.000 2.127 149 D HA -0.298 4.342 4.640 -0.000 0.000 0.190 149 D C 2.082 178.401 176.300 0.033 0.000 1.000 149 D CA 1.767 55.778 54.000 0.019 0.000 0.839 149 D CB -0.119 40.688 40.800 0.012 0.000 0.955 149 D HN 0.144 nan 8.370 nan 0.000 0.446 150 Q N 0.325 120.144 119.800 0.031 0.000 2.077 150 Q HA -0.112 4.228 4.340 -0.000 0.000 0.206 150 Q C 1.978 178.012 176.000 0.057 0.000 0.989 150 Q CA 2.511 58.337 55.803 0.039 0.000 0.853 150 Q CB -0.936 27.820 28.738 0.029 0.000 0.907 150 Q HN 0.305 nan 8.270 nan 0.000 0.418 151 A N -0.473 122.381 122.820 0.057 0.000 1.873 151 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 151 A C 2.310 179.967 177.584 0.122 0.000 1.193 151 A CA 2.296 54.377 52.037 0.074 0.000 0.629 151 A CB -1.015 18.020 19.000 0.058 0.000 0.826 151 A HN 0.502 nan 8.150 nan 0.000 0.447 152 S N -0.706 115.070 115.700 0.127 0.000 2.344 152 S HA -0.194 4.276 4.470 -0.000 0.000 0.217 152 S C 1.969 176.765 174.600 0.327 0.000 1.033 152 S CA 1.211 59.545 58.200 0.222 0.000 1.017 152 S CB -0.518 62.780 63.200 0.162 0.000 0.941 152 S HN 0.615 nan 8.310 nan 0.000 0.430 153 R N 1.175 121.793 120.500 0.196 0.000 2.224 153 R HA -0.260 4.080 4.340 -0.000 0.000 0.251 153 R C 1.686 178.085 176.300 0.164 0.000 1.123 153 R CA 2.381 58.573 56.100 0.154 0.000 0.944 153 R CB -0.682 29.668 30.300 0.082 0.000 0.910 153 R HN 0.359 nan 8.270 nan 0.000 0.440 154 D N -1.126 119.351 120.400 0.128 0.000 2.123 154 D HA -0.196 4.444 4.640 -0.000 0.000 0.196 154 D C 1.561 177.915 176.300 0.091 0.000 0.992 154 D CA 1.284 55.338 54.000 0.089 0.000 0.833 154 D CB -0.502 40.336 40.800 0.063 0.000 0.954 154 D HN 0.370 nan 8.370 nan 0.000 0.455 155 Y N 1.362 121.659 120.300 -0.006 0.000 2.049 155 Y HA -0.296 4.254 4.550 0.000 0.000 0.277 155 Y C 2.625 178.424 175.900 -0.168 0.000 1.143 155 Y CA 1.984 60.005 58.100 -0.131 0.000 1.115 155 Y CB -0.213 38.096 38.460 -0.251 0.000 0.975 155 Y HN 0.171 nan 8.280 nan 0.000 0.487 156 H N -0.793 118.436 119.070 0.265 0.000 2.423 156 H HA -0.109 4.447 4.556 -0.000 0.000 0.297 156 H C 2.441 177.807 175.328 0.063 0.000 1.075 156 H CA 1.108 57.260 56.048 0.173 0.000 1.342 156 H CB -0.101 29.748 29.762 0.145 0.000 1.395 156 H HN 0.256 nan 8.280 nan 0.000 0.530 157 R N 1.331 121.918 120.500 0.145 0.000 2.103 157 R HA -0.137 4.203 4.340 -0.000 0.000 0.234 157 R C 2.449 178.753 176.300 0.007 0.000 1.132 157 R CA 1.542 57.681 56.100 0.064 0.000 0.925 157 R CB -0.778 29.553 30.300 0.052 0.000 0.842 157 R HN 0.336 nan 8.270 nan 0.000 0.430 158 A N 0.059 122.855 122.820 -0.040 0.000 1.948 158 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 158 A C 2.149 179.665 177.584 -0.113 0.000 1.177 158 A CA 2.535 54.513 52.037 -0.097 0.000 0.636 158 A CB -0.944 17.955 19.000 -0.168 0.000 0.815 158 A HN 0.635 nan 8.150 nan 0.000 0.449 159 T N -1.151 113.328 114.554 -0.125 0.000 2.915 159 T HA 0.159 4.509 4.350 -0.000 0.000 0.269 159 T C 1.941 176.628 174.700 -0.021 0.000 1.071 159 T CA 1.251 63.298 62.100 -0.089 0.000 1.132 159 T CB -0.417 68.412 68.868 -0.065 0.000 0.878 159 T HN 0.575 nan 8.240 nan 0.000 0.479 160 A N 2.374 125.197 122.820 0.005 0.000 1.841 160 A HA 0.080 4.400 4.320 -0.000 0.000 0.214 160 A C 2.322 179.903 177.584 -0.005 0.000 1.195 160 A CA 0.906 52.951 52.037 0.012 0.000 0.611 160 A CB -0.923 18.092 19.000 0.025 0.000 0.835 160 A HN 0.349 nan 8.150 nan 0.000 0.443 161 L N 0.259 121.474 121.223 -0.014 0.000 2.010 161 L HA -0.271 4.069 4.340 -0.000 0.000 0.219 161 L C 2.478 179.332 176.870 -0.026 0.000 1.077 161 L CA 2.402 57.230 54.840 -0.021 0.000 0.773 161 L CB -1.686 40.356 42.059 -0.029 0.000 0.892 161 L HN 0.553 nan 8.230 nan 0.000 0.436 162 E N -0.499 119.676 120.200 -0.040 0.000 2.055 162 E HA -0.331 4.019 4.350 -0.000 0.000 0.209 162 E C 2.170 178.756 176.600 -0.024 0.000 1.036 162 E CA 2.015 58.390 56.400 -0.041 0.000 0.849 162 E CB -0.218 29.446 29.700 -0.059 0.000 0.767 162 E HN 0.393 nan 8.360 nan 0.000 0.461 163 K N 0.874 121.265 120.400 -0.015 0.000 2.001 163 K HA -0.279 4.041 4.320 -0.000 0.000 0.214 163 K C 2.217 178.814 176.600 -0.006 0.000 1.050 163 K CA 1.949 58.232 56.287 -0.005 0.000 0.934 163 K CB -0.159 32.344 32.500 0.004 0.000 0.718 163 K HN 0.094 nan 8.250 nan 0.000 0.443 164 E N 0.453 120.650 120.200 -0.005 0.000 2.048 164 E HA -0.249 4.101 4.350 -0.000 0.000 0.202 164 E C 2.126 178.722 176.600 -0.007 0.000 1.021 164 E CA 2.049 58.447 56.400 -0.004 0.000 0.825 164 E CB -0.165 29.533 29.700 -0.004 0.000 0.756 164 E HN 0.309 nan 8.360 nan 0.000 0.454 165 L N 0.287 121.504 121.223 -0.010 0.000 1.956 165 L HA -0.236 4.104 4.340 -0.000 0.000 0.216 165 L C 2.753 179.617 176.870 -0.010 0.000 1.073 165 L CA 1.768 56.601 54.840 -0.011 0.000 0.762 165 L CB -0.879 41.170 42.059 -0.016 0.000 0.889 165 L HN 0.195 nan 8.230 nan 0.000 0.433 166 E N 0.633 120.826 120.200 -0.012 0.000 2.169 166 E HA -0.266 4.084 4.350 -0.000 0.000 0.202 166 E C 1.932 178.528 176.600 -0.007 0.000 1.016 166 E CA 1.893 58.287 56.400 -0.010 0.000 0.817 166 E CB -0.037 29.657 29.700 -0.010 0.000 0.736 166 E HN 0.526 nan 8.360 nan 0.000 0.462 167 E N -0.360 119.837 120.200 -0.005 0.000 2.046 167 E HA -0.177 4.173 4.350 -0.000 0.000 0.190 167 E C 2.063 178.661 176.600 -0.003 0.000 0.982 167 E CA 1.171 57.569 56.400 -0.003 0.000 0.800 167 E CB -0.167 29.533 29.700 -0.001 0.000 0.756 167 E HN 0.040 nan 8.360 nan 0.000 0.449 168 K N 1.930 122.328 120.400 -0.004 0.000 2.059 168 K HA -0.229 4.091 4.320 -0.000 0.000 0.212 168 K C 1.853 178.450 176.600 -0.006 0.000 1.050 168 K CA 1.605 57.889 56.287 -0.005 0.000 0.927 168 K CB -0.015 32.482 32.500 -0.006 0.000 0.714 168 K HN -0.081 nan 8.250 nan 0.000 0.447 169 K N 0.342 120.738 120.400 -0.007 0.000 2.052 169 K HA -0.281 4.039 4.320 -0.000 0.000 0.215 169 K C 2.228 178.824 176.600 -0.007 0.000 1.053 169 K CA 2.204 58.486 56.287 -0.008 0.000 0.934 169 K CB -0.270 32.224 32.500 -0.009 0.000 0.717 169 K HN 0.210 nan 8.250 nan 0.000 0.450 170 K N 0.408 120.805 120.400 -0.005 0.000 2.009 170 K HA -0.184 4.136 4.320 -0.000 0.000 0.210 170 K C 2.129 178.727 176.600 -0.004 0.000 1.049 170 K CA 1.401 57.686 56.287 -0.004 0.000 0.929 170 K CB -0.204 32.294 32.500 -0.003 0.000 0.714 170 K HN 0.178 nan 8.250 nan 0.000 0.440 171 A N 1.313 124.131 122.820 -0.003 0.000 1.881 171 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 171 A C 2.016 179.598 177.584 -0.003 0.000 1.215 171 A CA 1.878 53.914 52.037 -0.002 0.000 0.648 171 A CB -0.923 18.076 19.000 -0.002 0.000 0.832 171 A HN 0.305 nan 8.150 nan 0.000 0.455 172 L N -0.404 120.816 121.223 -0.005 0.000 1.997 172 L HA -0.221 4.119 4.340 -0.000 0.000 0.216 172 L C 2.385 179.251 176.870 -0.007 0.000 1.074 172 L CA 2.485 57.321 54.840 -0.006 0.000 0.763 172 L CB -1.355 40.699 42.059 -0.008 0.000 0.890 172 L HN 0.653 nan 8.230 nan 0.000 0.434 173 E N -0.093 120.103 120.200 -0.008 0.000 2.012 173 E HA -0.247 4.103 4.350 -0.000 0.000 0.211 173 E C 2.194 178.790 176.600 -0.007 0.000 1.029 173 E CA 1.896 58.291 56.400 -0.008 0.000 0.867 173 E CB -0.596 29.100 29.700 -0.007 0.000 0.790 173 E HN 0.300 nan 8.360 nan 0.000 0.482 174 L N 0.169 121.390 121.223 -0.004 0.000 2.064 174 L HA -0.403 3.937 4.340 -0.000 0.000 0.234 174 L C 2.543 179.413 176.870 -0.001 0.000 1.103 174 L CA 2.164 57.003 54.840 -0.002 0.000 0.824 174 L CB -1.112 40.946 42.059 -0.001 0.000 0.919 174 L HN 0.390 nan 8.230 nan 0.000 0.447 175 A N 0.097 122.916 122.820 -0.001 0.000 1.837 175 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 175 A C 2.170 179.754 177.584 -0.001 0.000 1.210 175 A CA 2.254 54.291 52.037 0.000 0.000 0.632 175 A CB -0.986 18.015 19.000 0.000 0.000 0.843 175 A HN 0.407 nan 8.150 nan 0.000 0.448 176 I N 0.034 120.600 120.570 -0.007 0.000 2.161 176 I HA -0.405 3.765 4.170 -0.000 0.000 0.246 176 I C 2.436 178.545 176.117 -0.014 0.000 1.048 176 I CA 2.083 63.374 61.300 -0.015 0.000 1.314 176 I CB -0.659 37.329 38.000 -0.021 0.000 1.014 176 I HN 0.548 nan 8.210 nan 0.000 0.418 177 D N 0.523 120.917 120.400 -0.010 0.000 2.120 177 D HA -0.279 4.361 4.640 -0.000 0.000 0.191 177 D C 2.063 178.364 176.300 0.001 0.000 0.994 177 D CA 2.153 56.149 54.000 -0.007 0.000 0.838 177 D CB -0.182 40.615 40.800 -0.004 0.000 0.976 177 D HN 0.256 nan 8.370 nan 0.000 0.447 178 Q N 0.861 120.665 119.800 0.006 0.000 2.029 178 Q HA -0.174 4.166 4.340 -0.000 0.000 0.209 178 Q C 2.093 178.107 176.000 0.023 0.000 0.999 178 Q CA 2.812 58.623 55.803 0.014 0.000 0.857 178 Q CB -1.173 27.572 28.738 0.013 0.000 0.926 178 Q HN 0.344 nan 8.270 nan 0.000 0.415 179 A N -0.177 122.655 122.820 0.020 0.000 1.929 179 A HA -0.323 3.997 4.320 -0.000 0.000 0.221 179 A C 2.342 179.953 177.584 0.044 0.000 1.211 179 A CA 3.121 55.178 52.037 0.033 0.000 0.657 179 A CB -1.524 17.484 19.000 0.013 0.000 0.827 179 A HN 0.622 nan 8.150 nan 0.000 0.462 180 S N -1.026 114.678 115.700 0.006 0.000 2.348 180 S HA -0.296 4.174 4.470 -0.000 0.000 0.221 180 S C 2.190 176.822 174.600 0.054 0.000 1.033 180 S CA 1.753 59.953 58.200 -0.001 0.000 1.010 180 S CB -0.537 62.643 63.200 -0.032 0.000 0.891 180 S HN 0.682 nan 8.310 nan 0.000 0.442 181 Q N 0.567 120.390 119.800 0.039 0.000 2.248 181 Q HA -0.217 4.123 4.340 -0.000 0.000 0.208 181 Q C 1.177 177.211 176.000 0.057 0.000 0.984 181 Q CA 2.155 57.983 55.803 0.041 0.000 0.875 181 Q CB -0.248 28.505 28.738 0.025 0.000 0.910 181 Q HN 0.886 nan 8.270 nan 0.000 0.433 182 D N -1.567 118.877 120.400 0.074 0.000 2.338 182 D HA -0.118 4.522 4.640 -0.000 0.000 0.224 182 D C 1.479 177.841 176.300 0.104 0.000 0.967 182 D CA 0.334 54.377 54.000 0.072 0.000 0.896 182 D CB -0.953 39.877 40.800 0.049 0.000 1.028 182 D HN 0.272 nan 8.370 nan 0.000 0.493 183 Y N 1.845 122.145 120.300 -0.001 0.000 2.030 183 Y HA -0.379 4.171 4.550 0.000 0.000 0.272 183 Y C 1.875 177.774 175.900 -0.001 0.000 1.185 183 Y CA 2.187 60.287 58.100 -0.001 0.000 1.120 183 Y CB -0.312 38.147 38.460 -0.001 0.000 0.955 183 Y HN -0.144 nan 8.280 nan 0.000 0.495 184 N N 0.244 119.105 118.700 0.270 0.000 2.021 184 N HA -0.279 4.461 4.740 -0.000 0.000 0.198 184 N C 1.978 177.531 175.510 0.072 0.000 1.041 184 N CA 1.991 55.133 53.050 0.152 0.000 0.862 184 N CB -0.696 37.850 38.487 0.099 0.000 1.048 184 N HN 0.429 nan 8.380 nan 0.000 0.427 185 R N 0.754 121.286 120.500 0.055 0.000 2.159 185 R HA -0.045 4.295 4.340 -0.000 0.000 0.237 185 R C 1.910 178.209 176.300 -0.002 0.000 1.131 185 R CA 1.289 57.403 56.100 0.023 0.000 0.982 185 R CB -0.193 30.120 30.300 0.022 0.000 0.868 185 R HN 0.214 nan 8.270 nan 0.000 0.453 186 A N 1.410 124.216 122.820 -0.023 0.000 1.851 186 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 186 A C 1.699 179.242 177.584 -0.069 0.000 1.195 186 A CA 1.913 53.906 52.037 -0.074 0.000 0.622 186 A CB -0.776 18.122 19.000 -0.169 0.000 0.831 186 A HN 0.640 nan 8.150 nan 0.000 0.444 187 N N -0.160 118.500 118.700 -0.067 0.000 2.494 187 N HA 0.006 4.746 4.740 -0.000 0.000 0.182 187 N C 1.099 176.597 175.510 -0.021 0.000 1.076 187 N CA 0.698 53.717 53.050 -0.051 0.000 0.908 187 N CB 0.035 38.494 38.487 -0.048 0.000 0.967 187 N HN 0.291 nan 8.380 nan 0.000 0.449 188 V N 1.003 120.911 119.914 -0.010 0.000 3.241 188 V HA -0.127 3.993 4.120 -0.000 0.000 0.269 188 V C 1.773 177.860 176.094 -0.011 0.000 1.151 188 V CA 1.154 63.452 62.300 -0.004 0.000 1.158 188 V CB -0.373 31.451 31.823 0.002 0.000 0.764 188 V HN 0.361 nan 8.190 nan 0.000 0.508 189 L N -1.034 120.178 121.223 -0.020 0.000 2.515 189 L HA 0.192 4.532 4.340 -0.000 0.000 0.202 189 L C 2.413 179.267 176.870 -0.026 0.000 1.056 189 L CA 0.650 55.477 54.840 -0.022 0.000 0.847 189 L CB 0.038 42.082 42.059 -0.026 0.000 1.131 189 L HN 0.141 nan 8.230 nan 0.000 0.484 190 E N 0.756 120.933 120.200 -0.038 0.000 2.219 190 E HA -0.255 4.095 4.350 -0.000 0.000 0.198 190 E C 0.575 177.157 176.600 -0.029 0.000 0.998 190 E CA 0.852 57.227 56.400 -0.042 0.000 0.818 190 E CB 0.253 29.915 29.700 -0.063 0.000 0.741 190 E HN 0.129 nan 8.360 nan 0.000 0.477 191 K N 0.931 121.318 120.400 -0.022 0.000 2.253 191 K HA 0.126 4.446 4.320 -0.000 0.000 0.277 191 K C -0.744 175.848 176.600 -0.012 0.000 1.053 191 K CA -0.112 56.166 56.287 -0.015 0.000 0.892 191 K CB 1.133 33.627 32.500 -0.010 0.000 1.102 191 K HN -0.115 nan 8.250 nan 0.000 0.469 192 E N 0.000 120.193 120.200 -0.012 0.000 2.725 192 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 192 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 192 E CB 0.000 29.693 29.700 -0.011 0.000 0.812 192 E HN 0.000 nan 8.360 nan 0.000 0.440