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 2uum_1_O DATA FIRST_RESID 1 DATA SEQUENCE MKTPLTEAVS VADSQGRFLS STEIQVAFGR FRQAKAGLEA AKALTSKADS DATA SEQUENCE LISGAAQAVY NKFPYTTQMQ GPNYAADQRG KDKCARDIGY YLRMVTYCLI DATA SEQUENCE AGGTGPMDEY LIAGIDEINR TFELSPSWYI EALKYIKANH GLSGDAAVEA DATA SEQUENCE NSYLDYAINA LS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.252 176.300 -0.081 0.000 1.140 1 M CA 0.000 55.241 55.300 -0.098 0.000 0.988 1 M CB 0.000 32.530 32.600 -0.117 0.000 1.302 2 K N 2.571 122.920 120.400 -0.085 0.000 2.266 2 K HA 0.585 4.905 4.320 -0.000 0.000 0.274 2 K C -1.269 175.283 176.600 -0.079 0.000 1.090 2 K CA 0.129 56.373 56.287 -0.071 0.000 0.925 2 K CB 0.763 33.228 32.500 -0.059 0.000 1.225 2 K HN 0.643 nan 8.250 nan 0.000 0.458 3 T N 1.254 115.765 114.554 -0.073 0.000 2.923 3 T HA 0.387 4.737 4.350 -0.000 0.000 0.311 3 T C -2.308 172.346 174.700 -0.075 0.000 1.183 3 T CA -1.841 60.215 62.100 -0.074 0.000 1.020 3 T CB 1.617 70.436 68.868 -0.082 0.000 1.165 3 T HN 0.189 nan 8.240 nan 0.000 0.482 4 P HA -0.009 nan 4.420 nan 0.000 0.215 4 P C 1.767 179.000 177.300 -0.112 0.000 1.153 4 P CA 0.932 63.975 63.100 -0.096 0.000 0.853 4 P CB 0.010 31.639 31.700 -0.118 0.000 0.788 5 L N -0.978 120.165 121.223 -0.133 0.000 2.027 5 L HA -0.137 4.203 4.340 -0.000 0.000 0.206 5 L C 2.661 179.486 176.870 -0.076 0.000 1.074 5 L CA 2.378 57.149 54.840 -0.115 0.000 0.745 5 L CB -1.859 40.133 42.059 -0.113 0.000 0.898 5 L HN 0.147 nan 8.230 nan 0.000 0.433 6 T N -3.289 111.224 114.554 -0.069 0.000 2.951 6 T HA -0.133 4.217 4.350 -0.000 0.000 0.268 6 T C 1.623 176.291 174.700 -0.054 0.000 1.073 6 T CA 0.886 62.952 62.100 -0.057 0.000 1.134 6 T CB -0.127 68.707 68.868 -0.056 0.000 0.884 6 T HN 0.304 nan 8.240 nan 0.000 0.479 7 E N 1.017 121.183 120.200 -0.056 0.000 2.152 7 E HA 0.068 4.418 4.350 -0.000 0.000 0.192 7 E C 2.656 179.229 176.600 -0.045 0.000 0.983 7 E CA 0.852 57.224 56.400 -0.048 0.000 0.818 7 E CB -0.303 29.370 29.700 -0.045 0.000 0.758 7 E HN 0.699 nan 8.360 nan 0.000 0.467 8 A N 1.209 123.998 122.820 -0.051 0.000 1.865 8 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 8 A C 2.536 180.095 177.584 -0.042 0.000 1.191 8 A CA 1.574 53.583 52.037 -0.048 0.000 0.623 8 A CB -0.842 18.122 19.000 -0.059 0.000 0.826 8 A HN 0.119 nan 8.150 nan 0.000 0.444 9 V N -0.204 119.683 119.914 -0.045 0.000 2.343 9 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 9 V C 2.788 178.855 176.094 -0.045 0.000 1.051 9 V CA 2.317 64.590 62.300 -0.045 0.000 1.036 9 V CB -0.906 30.890 31.823 -0.045 0.000 0.654 9 V HN 0.561 nan 8.190 nan 0.000 0.451 10 S N 0.028 115.703 115.700 -0.043 0.000 2.370 10 S HA -0.174 4.296 4.470 -0.000 0.000 0.226 10 S C 2.015 176.594 174.600 -0.035 0.000 1.033 10 S CA 1.628 59.804 58.200 -0.039 0.000 1.011 10 S CB -0.267 62.911 63.200 -0.037 0.000 0.852 10 S HN 0.415 nan 8.310 nan 0.000 0.457 11 V N 2.301 122.196 119.914 -0.031 0.000 2.237 11 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 11 V C 2.702 178.781 176.094 -0.025 0.000 1.046 11 V CA 1.749 64.034 62.300 -0.025 0.000 1.007 11 V CB -1.522 30.289 31.823 -0.020 0.000 0.638 11 V HN 0.537 nan 8.190 nan 0.000 0.445 12 A N 0.333 123.137 122.820 -0.027 0.000 1.884 12 A HA -0.391 3.929 4.320 -0.000 0.000 0.219 12 A C 2.085 179.641 177.584 -0.046 0.000 1.197 12 A CA 2.649 54.668 52.037 -0.029 0.000 0.637 12 A CB -1.006 17.975 19.000 -0.032 0.000 0.827 12 A HN 0.591 nan 8.150 nan 0.000 0.450 13 D N -0.417 119.948 120.400 -0.057 0.000 2.149 13 D HA -0.142 4.498 4.640 -0.000 0.000 0.198 13 D C 2.327 178.598 176.300 -0.048 0.000 0.990 13 D CA 1.925 55.886 54.000 -0.066 0.000 0.839 13 D CB -0.151 40.609 40.800 -0.066 0.000 0.948 13 D HN 0.518 nan 8.370 nan 0.000 0.460 14 S N -0.932 114.746 115.700 -0.037 0.000 2.447 14 S HA -0.133 4.337 4.470 -0.000 0.000 0.233 14 S C 1.681 176.267 174.600 -0.022 0.000 1.006 14 S CA 0.697 58.880 58.200 -0.028 0.000 0.957 14 S CB -0.282 62.904 63.200 -0.023 0.000 0.773 14 S HN 0.320 nan 8.310 nan 0.000 0.507 15 Q N 0.299 120.086 119.800 -0.021 0.000 2.319 15 Q HA 0.362 4.702 4.340 -0.000 0.000 0.202 15 Q C 1.157 177.150 176.000 -0.012 0.000 0.896 15 Q CA 0.197 55.992 55.803 -0.012 0.000 0.942 15 Q CB 0.295 29.030 28.738 -0.005 0.000 1.083 15 Q HN 0.721 nan 8.270 nan 0.000 0.510 16 G N 1.752 110.535 108.800 -0.028 0.000 2.203 16 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.263 16 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.263 16 G C -0.109 174.772 174.900 -0.032 0.000 1.012 16 G CA 0.305 45.382 45.100 -0.038 0.000 0.749 16 G HN 0.214 nan 8.290 nan 0.000 0.512 17 R N -1.309 119.177 120.500 -0.024 0.000 2.604 17 R HA 0.625 4.965 4.340 -0.000 0.000 0.287 17 R C 0.124 176.428 176.300 0.007 0.000 0.970 17 R CA -0.895 55.228 56.100 0.038 0.000 0.946 17 R CB 0.787 31.119 30.300 0.053 0.000 1.127 17 R HN 0.075 nan 8.270 nan 0.000 0.473 18 F N 1.637 121.579 119.950 -0.012 0.000 2.490 18 F HA 0.089 4.615 4.527 -0.000 0.000 0.336 18 F C 0.922 176.711 175.800 -0.018 0.000 1.178 18 F CA -0.016 57.976 58.000 -0.014 0.000 1.301 18 F CB 0.415 39.408 39.000 -0.012 0.000 1.175 18 F HN 0.165 nan 8.300 nan 0.000 0.593 19 L N 2.182 123.514 121.223 0.181 0.000 2.483 19 L HA 0.185 4.525 4.340 -0.000 0.000 0.276 19 L C 0.431 177.351 176.870 0.084 0.000 1.213 19 L CA 0.004 54.896 54.840 0.087 0.000 0.843 19 L CB 0.293 42.381 42.059 0.048 0.000 1.107 19 L HN 0.780 nan 8.230 nan 0.000 0.487 20 S N -0.745 114.977 115.700 0.037 0.000 2.841 20 S HA 0.314 4.784 4.470 -0.000 0.000 0.318 20 S C 0.930 175.524 174.600 -0.009 0.000 1.127 20 S CA -0.116 58.095 58.200 0.019 0.000 0.883 20 S CB 1.265 64.478 63.200 0.022 0.000 1.271 20 S HN 0.665 nan 8.310 nan 0.000 0.567 21 S N 0.702 116.397 115.700 -0.008 0.000 2.380 21 S HA -0.207 4.263 4.470 -0.000 0.000 0.229 21 S C 1.707 176.295 174.600 -0.021 0.000 1.043 21 S CA 2.216 60.408 58.200 -0.014 0.000 1.038 21 S CB -1.936 61.271 63.200 0.011 0.000 0.872 21 S HN 0.783 nan 8.310 nan 0.000 0.456 22 T N 2.510 117.059 114.554 -0.008 0.000 2.607 22 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 22 T C 1.742 176.424 174.700 -0.030 0.000 1.049 22 T CA 1.967 64.062 62.100 -0.008 0.000 1.162 22 T CB -0.661 68.206 68.868 -0.002 0.000 0.863 22 T HN 0.601 nan 8.240 nan 0.000 0.424 23 E N 0.637 120.814 120.200 -0.037 0.000 2.204 23 E HA 0.000 4.350 4.350 -0.000 0.000 0.195 23 E C 2.055 178.593 176.600 -0.105 0.000 0.990 23 E CA 0.625 56.992 56.400 -0.056 0.000 0.821 23 E CB -0.343 29.333 29.700 -0.040 0.000 0.750 23 E HN 0.513 nan 8.360 nan 0.000 0.477 24 I N 0.373 120.857 120.570 -0.143 0.000 2.406 24 I HA -0.238 3.932 4.170 -0.000 0.000 0.249 24 I C 2.100 177.962 176.117 -0.425 0.000 1.122 24 I CA 0.933 62.052 61.300 -0.301 0.000 1.431 24 I CB -0.241 37.566 38.000 -0.321 0.000 1.087 24 I HN 0.143 nan 8.210 nan 0.000 0.424 25 Q N 0.342 120.035 119.800 -0.178 0.000 2.096 25 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 25 Q C 2.399 178.413 176.000 0.023 0.000 0.982 25 Q CA 1.560 57.374 55.803 0.018 0.000 0.850 25 Q CB -0.112 28.677 28.738 0.085 0.000 0.901 25 Q HN 0.350 nan 8.270 nan 0.000 0.422 26 V N 0.874 120.763 119.914 -0.041 0.000 2.255 26 V HA -0.331 3.789 4.120 -0.000 0.000 0.247 26 V C 2.260 178.301 176.094 -0.088 0.000 1.051 26 V CA 1.948 64.218 62.300 -0.050 0.000 1.018 26 V CB -1.112 30.671 31.823 -0.067 0.000 0.641 26 V HN 0.447 nan 8.190 nan 0.000 0.445 27 A N -0.474 122.261 122.820 -0.142 0.000 1.940 27 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 27 A C 2.054 179.634 177.584 -0.007 0.000 1.176 27 A CA 1.825 53.739 52.037 -0.206 0.000 0.631 27 A CB -0.691 18.254 19.000 -0.093 0.000 0.814 27 A HN 0.431 nan 8.150 nan 0.000 0.446 28 F N 0.448 120.443 119.950 0.074 0.000 2.069 28 F HA -0.095 4.431 4.527 -0.000 0.000 0.298 28 F C 2.705 178.539 175.800 0.056 0.000 1.113 28 F CA 0.701 58.772 58.000 0.119 0.000 1.214 28 F CB -1.414 37.636 39.000 0.082 0.000 0.978 28 F HN 0.265 nan 8.300 nan 0.000 0.474 29 G N -0.586 108.344 108.800 0.217 0.000 2.513 29 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.219 29 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.219 29 G C 1.800 176.715 174.900 0.025 0.000 1.160 29 G CA 1.406 46.560 45.100 0.089 0.000 0.767 29 G HN 0.269 nan 8.290 nan 0.000 0.571 30 R N -0.039 120.410 120.500 -0.085 0.000 2.070 30 R HA 0.016 4.356 4.340 -0.000 0.000 0.233 30 R C 2.307 178.531 176.300 -0.126 0.000 1.137 30 R CA 1.453 57.436 56.100 -0.195 0.000 0.945 30 R CB -0.902 29.133 30.300 -0.442 0.000 0.845 30 R HN 0.319 nan 8.270 nan 0.000 0.430 31 F N 1.300 121.304 119.950 0.091 0.000 2.216 31 F HA -0.038 4.489 4.527 -0.000 0.000 0.300 31 F C 2.518 178.360 175.800 0.069 0.000 1.085 31 F CA 1.432 59.484 58.000 0.086 0.000 1.326 31 F CB -0.589 38.482 39.000 0.119 0.000 1.027 31 F HN 0.117 nan 8.300 nan 0.000 0.497 32 R N 0.914 121.544 120.500 0.217 0.000 2.075 32 R HA -0.149 4.191 4.340 -0.000 0.000 0.226 32 R C 2.053 178.405 176.300 0.087 0.000 1.114 32 R CA 1.452 57.628 56.100 0.126 0.000 0.972 32 R CB -0.772 29.576 30.300 0.080 0.000 0.869 32 R HN 0.232 nan 8.270 nan 0.000 0.437 33 Q N 0.807 120.649 119.800 0.070 0.000 2.135 33 Q HA -0.048 4.292 4.340 -0.000 0.000 0.204 33 Q C 1.947 177.984 176.000 0.062 0.000 0.981 33 Q CA 2.329 58.162 55.803 0.049 0.000 0.856 33 Q CB -0.452 28.304 28.738 0.030 0.000 0.902 33 Q HN 0.446 nan 8.270 nan 0.000 0.425 34 A N 0.365 123.235 122.820 0.084 0.000 1.917 34 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 34 A C 2.307 179.943 177.584 0.087 0.000 1.182 34 A CA 2.810 54.904 52.037 0.096 0.000 0.633 34 A CB -1.332 17.758 19.000 0.151 0.000 0.819 34 A HN 0.502 nan 8.150 nan 0.000 0.448 35 K N -0.547 119.905 120.400 0.086 0.000 2.000 35 K HA -0.088 4.231 4.320 -0.000 0.000 0.218 35 K C 2.503 179.132 176.600 0.048 0.000 1.053 35 K CA 2.752 59.076 56.287 0.062 0.000 0.946 35 K CB -1.704 30.828 32.500 0.053 0.000 0.723 35 K HN 1.136 nan 8.250 nan 0.000 0.446 36 A N 0.766 123.611 122.820 0.041 0.000 1.859 36 A HA 0.064 4.384 4.320 -0.000 0.000 0.217 36 A C 2.890 180.497 177.584 0.038 0.000 1.198 36 A CA 2.613 54.669 52.037 0.033 0.000 0.629 36 A CB -1.520 17.495 19.000 0.025 0.000 0.830 36 A HN 0.901 nan 8.150 nan 0.000 0.446 37 G N -0.268 108.562 108.800 0.051 0.000 2.553 37 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.218 37 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.218 37 G C 1.390 176.325 174.900 0.057 0.000 1.195 37 G CA 1.375 46.513 45.100 0.064 0.000 0.779 37 G HN 0.329 nan 8.290 nan 0.000 0.577 38 L N 1.328 122.586 121.223 0.057 0.000 1.990 38 L HA -0.146 4.194 4.340 -0.000 0.000 0.213 38 L C 2.733 179.629 176.870 0.043 0.000 1.072 38 L CA 2.233 57.105 54.840 0.053 0.000 0.755 38 L CB -1.378 40.715 42.059 0.056 0.000 0.889 38 L HN 0.562 nan 8.230 nan 0.000 0.432 39 E N -0.209 120.014 120.200 0.038 0.000 2.086 39 E HA -0.294 4.056 4.350 -0.000 0.000 0.200 39 E C 2.038 178.652 176.600 0.024 0.000 1.012 39 E CA 1.885 58.303 56.400 0.030 0.000 0.812 39 E CB 0.035 29.751 29.700 0.026 0.000 0.743 39 E HN 0.428 nan 8.360 nan 0.000 0.453 40 A N 1.416 124.248 122.820 0.021 0.000 1.902 40 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 40 A C 2.500 180.092 177.584 0.012 0.000 1.181 40 A CA 2.155 54.195 52.037 0.004 0.000 0.623 40 A CB -0.867 18.131 19.000 -0.003 0.000 0.818 40 A HN 0.465 nan 8.150 nan 0.000 0.443 41 A N -0.428 122.410 122.820 0.030 0.000 1.940 41 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 41 A C 2.116 179.720 177.584 0.033 0.000 1.176 41 A CA 2.137 54.195 52.037 0.035 0.000 0.631 41 A CB -0.455 18.576 19.000 0.051 0.000 0.814 41 A HN 0.537 nan 8.150 nan 0.000 0.446 42 K N -0.584 119.836 120.400 0.033 0.000 2.026 42 K HA -0.074 4.246 4.320 -0.000 0.000 0.208 42 K C 2.258 178.876 176.600 0.029 0.000 1.048 42 K CA 1.268 57.574 56.287 0.032 0.000 0.929 42 K CB -0.303 32.215 32.500 0.031 0.000 0.713 42 K HN 0.433 nan 8.250 nan 0.000 0.439 43 A N 0.818 123.654 122.820 0.026 0.000 1.898 43 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 43 A C 2.077 179.682 177.584 0.035 0.000 1.181 43 A CA 1.186 53.240 52.037 0.028 0.000 0.620 43 A CB -0.625 18.389 19.000 0.024 0.000 0.819 43 A HN 0.220 nan 8.150 nan 0.000 0.442 44 L N -0.716 120.523 121.223 0.028 0.000 1.989 44 L HA -0.198 4.142 4.340 -0.000 0.000 0.211 44 L C 2.820 179.713 176.870 0.039 0.000 1.071 44 L CA 1.902 56.765 54.840 0.038 0.000 0.749 44 L CB -1.134 40.941 42.059 0.026 0.000 0.890 44 L HN 0.336 nan 8.230 nan 0.000 0.431 45 T N -0.800 113.772 114.554 0.031 0.000 2.699 45 T HA -0.231 4.119 4.350 -0.000 0.000 0.268 45 T C 2.083 176.803 174.700 0.033 0.000 1.036 45 T CA 1.872 63.990 62.100 0.030 0.000 1.147 45 T CB -0.283 68.603 68.868 0.031 0.000 0.862 45 T HN 0.540 nan 8.240 nan 0.000 0.446 46 S N 0.776 116.497 115.700 0.034 0.000 2.453 46 S HA 0.033 4.503 4.470 -0.000 0.000 0.231 46 S C 1.660 176.283 174.600 0.037 0.000 1.005 46 S CA 0.651 58.870 58.200 0.033 0.000 0.949 46 S CB -0.207 63.011 63.200 0.030 0.000 0.774 46 S HN 0.437 nan 8.310 nan 0.000 0.510 47 K N 0.918 121.345 120.400 0.046 0.000 2.417 47 K HA 0.401 4.721 4.320 -0.000 0.000 0.196 47 K C 1.954 178.590 176.600 0.059 0.000 1.023 47 K CA 0.322 56.642 56.287 0.055 0.000 1.122 47 K CB -0.062 32.480 32.500 0.069 0.000 0.850 47 K HN 0.458 nan 8.250 nan 0.000 0.521 48 A N 2.407 125.256 122.820 0.049 0.000 1.863 48 A HA -0.293 4.026 4.320 -0.000 0.000 0.218 48 A C 1.583 179.194 177.584 0.044 0.000 1.233 48 A CA 2.200 54.264 52.037 0.046 0.000 0.655 48 A CB -0.557 18.463 19.000 0.033 0.000 0.839 48 A HN 0.243 nan 8.150 nan 0.000 0.454 49 D N -0.657 119.764 120.400 0.034 0.000 2.116 49 D HA -0.158 4.482 4.640 -0.000 0.000 0.193 49 D C 2.325 178.643 176.300 0.030 0.000 0.998 49 D CA 1.834 55.850 54.000 0.026 0.000 0.836 49 D CB -0.600 40.212 40.800 0.020 0.000 0.951 49 D HN 0.486 nan 8.370 nan 0.000 0.449 50 S N -0.071 115.656 115.700 0.045 0.000 2.348 50 S HA -0.106 4.364 4.470 -0.000 0.000 0.221 50 S C 2.246 176.900 174.600 0.090 0.000 1.033 50 S CA 0.659 58.894 58.200 0.058 0.000 1.010 50 S CB -0.431 62.809 63.200 0.066 0.000 0.891 50 S HN 0.199 nan 8.310 nan 0.000 0.442 51 L N 0.901 122.197 121.223 0.122 0.000 2.013 51 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 51 L C 2.528 179.468 176.870 0.118 0.000 1.073 51 L CA 1.735 56.693 54.840 0.197 0.000 0.753 51 L CB -0.645 41.517 42.059 0.172 0.000 0.890 51 L HN 0.407 nan 8.230 nan 0.000 0.432 52 I N -0.744 119.856 120.570 0.049 0.000 2.127 52 I HA -0.309 3.861 4.170 -0.000 0.000 0.241 52 I C 2.648 178.707 176.117 -0.096 0.000 1.075 52 I CA 1.598 62.891 61.300 -0.012 0.000 1.334 52 I CB -0.426 37.573 38.000 -0.003 0.000 1.040 52 I HN 0.233 nan 8.210 nan 0.000 0.405 53 S N 1.072 116.727 115.700 -0.075 0.000 2.359 53 S HA -0.163 4.307 4.470 -0.000 0.000 0.224 53 S C 2.194 176.661 174.600 -0.222 0.000 1.035 53 S CA 1.377 59.513 58.200 -0.108 0.000 1.018 53 S CB -1.244 61.925 63.200 -0.052 0.000 0.876 53 S HN 0.630 nan 8.310 nan 0.000 0.448 54 G N 1.686 110.344 108.800 -0.236 0.000 2.446 54 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.217 54 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.217 54 G C 1.593 175.758 174.900 -1.224 0.000 1.168 54 G CA 1.086 45.876 45.100 -0.517 0.000 0.771 54 G HN 0.635 nan 8.290 nan 0.000 0.551 55 A N 1.185 123.396 122.820 -1.014 0.000 1.877 55 A HA 0.278 4.598 4.320 -0.000 0.000 0.216 55 A C 2.870 180.110 177.584 -0.573 0.000 1.186 55 A CA 2.376 53.943 52.037 -0.783 0.000 0.620 55 A CB -0.964 17.897 19.000 -0.232 0.000 0.822 55 A HN 0.881 nan 8.150 nan 0.000 0.443 56 A N -1.111 121.406 122.820 -0.504 0.000 1.892 56 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 56 A C 2.157 179.118 177.584 -1.039 0.000 1.188 56 A CA 2.317 53.933 52.037 -0.701 0.000 0.631 56 A CB -0.617 18.103 19.000 -0.467 0.000 0.822 56 A HN 0.500 nan 8.150 nan 0.000 0.447 57 Q N -0.328 119.112 119.800 -0.600 0.000 2.135 57 Q HA -0.069 4.271 4.340 -0.000 0.000 0.204 57 Q C 2.104 177.912 176.000 -0.321 0.000 0.981 57 Q CA 2.064 57.660 55.803 -0.345 0.000 0.856 57 Q CB -0.689 27.930 28.738 -0.197 0.000 0.902 57 Q HN 0.602 nan 8.270 nan 0.000 0.425 58 A N -0.836 121.739 122.820 -0.408 0.000 1.877 58 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 58 A C 2.253 179.728 177.584 -0.183 0.000 1.186 58 A CA 1.717 53.605 52.037 -0.249 0.000 0.620 58 A CB -0.858 18.000 19.000 -0.238 0.000 0.822 58 A HN 0.249 nan 8.150 nan 0.000 0.443 59 V N -0.892 118.861 119.914 -0.269 0.000 2.261 59 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 59 V C 2.446 178.497 176.094 -0.072 0.000 1.047 59 V CA 2.056 64.278 62.300 -0.130 0.000 1.015 59 V CB -1.366 30.297 31.823 -0.267 0.000 0.642 59 V HN 0.640 nan 8.190 nan 0.000 0.446 60 Y N 1.172 121.384 120.300 -0.147 0.000 2.193 60 Y HA -0.192 4.358 4.550 -0.000 0.000 0.285 60 Y C 2.534 178.349 175.900 -0.142 0.000 1.166 60 Y CA 0.989 58.983 58.100 -0.176 0.000 1.181 60 Y CB -1.312 37.043 38.460 -0.176 0.000 0.976 60 Y HN 0.329 nan 8.280 nan 0.000 0.520 61 N N 0.336 119.036 118.700 -0.001 0.000 2.142 61 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 61 N C 1.897 177.337 175.510 -0.117 0.000 1.023 61 N CA 1.352 54.373 53.050 -0.048 0.000 0.852 61 N CB -0.321 38.133 38.487 -0.055 0.000 0.998 61 N HN 0.334 nan 8.380 nan 0.000 0.424 62 K N -0.053 120.225 120.400 -0.203 0.000 2.155 62 K HA 0.016 4.336 4.320 -0.000 0.000 0.203 62 K C -0.281 175.921 176.600 -0.663 0.000 1.052 62 K CA 0.966 56.969 56.287 -0.473 0.000 0.948 62 K CB 0.057 32.167 32.500 -0.649 0.000 0.728 62 K HN 0.008 nan 8.250 nan 0.000 0.448 63 F N 0.134 120.037 119.950 -0.078 0.000 2.523 63 F HA 0.352 4.879 4.527 0.000 0.000 0.322 63 F C -2.157 173.426 175.800 -0.361 0.000 1.361 63 F CA -2.481 55.400 58.000 -0.199 0.000 1.151 63 F CB 1.534 40.282 39.000 -0.420 0.000 1.391 63 F HN -0.045 nan 8.300 nan 0.000 0.566 64 P HA -0.233 nan 4.420 nan 0.000 0.219 64 P C 1.613 178.852 177.300 -0.102 0.000 1.146 64 P CA 1.484 64.550 63.100 -0.057 0.000 0.808 64 P CB -0.254 31.446 31.700 -0.001 0.000 0.779 65 Y N -0.429 119.849 120.300 -0.036 0.000 2.315 65 Y HA -0.199 4.351 4.550 -0.000 0.000 0.288 65 Y C 1.937 177.680 175.900 -0.262 0.000 1.154 65 Y CA 1.537 59.559 58.100 -0.129 0.000 1.229 65 Y CB -2.526 35.883 38.460 -0.085 0.000 0.980 65 Y HN -0.024 nan 8.280 nan 0.000 0.540 66 T N -2.608 111.533 114.554 -0.688 0.000 3.035 66 T HA -0.110 4.240 4.350 -0.000 0.000 0.268 66 T C 1.383 175.852 174.700 -0.385 0.000 1.109 66 T CA 1.125 62.875 62.100 -0.584 0.000 1.119 66 T CB -0.898 67.469 68.868 -0.835 0.000 0.900 66 T HN 0.615 nan 8.240 nan 0.000 0.503 67 T N -0.686 113.653 114.554 -0.358 0.000 3.145 67 T HA 0.289 4.639 4.350 -0.000 0.000 0.255 67 T C 0.984 175.539 174.700 -0.242 0.000 1.039 67 T CA -0.131 61.749 62.100 -0.366 0.000 0.928 67 T CB -0.167 68.456 68.868 -0.408 0.000 1.029 67 T HN 0.653 nan 8.240 nan 0.000 0.554 68 Q N -0.428 119.245 119.800 -0.211 0.000 1.921 68 Q HA 0.423 4.763 4.340 -0.000 0.000 0.192 68 Q C 0.013 175.920 176.000 -0.156 0.000 0.755 68 Q CA -0.365 55.347 55.803 -0.151 0.000 0.904 68 Q CB -0.070 28.601 28.738 -0.112 0.000 1.222 68 Q HN 0.347 nan 8.270 nan 0.000 0.417 69 M N 2.002 121.436 119.600 -0.277 0.000 2.235 69 M HA 0.246 4.726 4.480 -0.000 0.000 0.351 69 M C 0.020 176.267 176.300 -0.088 0.000 1.178 69 M CA -0.301 54.830 55.300 -0.281 0.000 1.143 69 M CB 0.891 33.093 32.600 -0.664 0.000 1.530 69 M HN 0.107 nan 8.290 nan 0.000 0.461 70 Q N 1.452 121.259 119.800 0.012 0.000 2.421 70 Q HA 0.516 4.856 4.340 -0.000 0.000 0.255 70 Q C 0.316 176.451 176.000 0.225 0.000 1.013 70 Q CA 0.385 56.241 55.803 0.089 0.000 0.895 70 Q CB 0.843 29.619 28.738 0.063 0.000 1.271 70 Q HN 0.960 nan 8.270 nan 0.000 0.460 71 G N 1.329 110.253 108.800 0.206 0.000 2.525 71 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.685 71 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.685 71 G C -2.497 172.512 174.900 0.182 0.000 1.285 71 G CA -0.732 44.496 45.100 0.212 0.000 0.849 71 G HN 0.387 nan 8.290 nan 0.000 0.653 72 P HA 0.021 nan 4.420 nan 0.000 0.225 72 P C 1.547 178.886 177.300 0.065 0.000 1.156 72 P CA 1.135 64.289 63.100 0.090 0.000 0.787 72 P CB 0.053 31.814 31.700 0.102 0.000 0.802 73 N N -1.269 117.420 118.700 -0.018 0.000 2.521 73 N HA -0.106 4.634 4.740 -0.000 0.000 0.188 73 N C -0.032 175.376 175.510 -0.171 0.000 1.146 73 N CA 0.543 53.541 53.050 -0.087 0.000 0.893 73 N CB -0.638 37.751 38.487 -0.163 0.000 0.975 73 N HN 0.167 nan 8.380 nan 0.000 0.451 74 Y N -0.282 120.074 120.300 0.094 0.000 2.631 74 Y HA 0.645 5.195 4.550 -0.000 0.000 0.328 74 Y C 0.602 176.436 175.900 -0.109 0.000 1.118 74 Y CA -1.445 56.627 58.100 -0.048 0.000 1.206 74 Y CB 1.164 39.603 38.460 -0.034 0.000 1.337 74 Y HN 0.014 nan 8.280 nan 0.000 0.515 75 A N 0.013 122.818 122.820 -0.024 0.000 2.965 75 A HA 0.586 4.906 4.320 -0.000 0.000 0.304 75 A C 1.081 178.527 177.584 -0.230 0.000 1.214 75 A CA 0.295 52.236 52.037 -0.159 0.000 0.977 75 A CB -1.083 17.758 19.000 -0.264 0.000 1.127 75 A HN 0.767 nan 8.150 nan 0.000 0.572 76 A N 0.173 122.921 122.820 -0.120 0.000 2.123 76 A HA 0.239 4.559 4.320 -0.000 0.000 0.214 76 A C 0.859 178.380 177.584 -0.105 0.000 1.152 76 A CA 1.056 53.015 52.037 -0.130 0.000 0.728 76 A CB -0.130 18.823 19.000 -0.079 0.000 0.814 76 A HN 0.621 nan 8.150 nan 0.000 0.464 77 D N -2.949 117.405 120.400 -0.077 0.000 2.525 77 D HA 0.343 4.983 4.640 -0.000 0.000 0.249 77 D C 0.652 176.912 176.300 -0.067 0.000 1.072 77 D CA -0.666 53.298 54.000 -0.059 0.000 1.067 77 D CB 0.367 41.152 40.800 -0.026 0.000 1.282 77 D HN -0.132 nan 8.370 nan 0.000 0.587 78 Q N -0.159 119.612 119.800 -0.049 0.000 2.084 78 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 78 Q C 2.061 178.044 176.000 -0.030 0.000 0.978 78 Q CA 1.798 57.576 55.803 -0.042 0.000 0.844 78 Q CB -0.193 28.527 28.738 -0.029 0.000 0.898 78 Q HN 0.549 nan 8.270 nan 0.000 0.426 79 R N -0.937 119.552 120.500 -0.019 0.000 2.112 79 R HA -0.173 4.167 4.340 -0.000 0.000 0.242 79 R C 2.036 178.330 176.300 -0.009 0.000 1.137 79 R CA 1.804 57.899 56.100 -0.008 0.000 0.944 79 R CB -0.831 29.470 30.300 0.003 0.000 0.857 79 R HN 0.451 nan 8.270 nan 0.000 0.435 80 G N 0.735 109.528 108.800 -0.013 0.000 2.404 80 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.215 80 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.215 80 G C 1.286 176.177 174.900 -0.015 0.000 1.174 80 G CA 0.606 45.700 45.100 -0.009 0.000 0.780 80 G HN 0.323 nan 8.290 nan 0.000 0.537 81 K N 0.450 120.823 120.400 -0.044 0.000 2.103 81 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 81 K C 2.036 178.653 176.600 0.028 0.000 1.048 81 K CA 1.363 57.647 56.287 -0.004 0.000 0.930 81 K CB -0.102 32.360 32.500 -0.064 0.000 0.716 81 K HN 0.180 nan 8.250 nan 0.000 0.444 82 D N 0.833 121.231 120.400 -0.003 0.000 2.097 82 D HA -0.104 4.536 4.640 -0.000 0.000 0.197 82 D C 1.839 178.123 176.300 -0.027 0.000 0.984 82 D CA 0.916 54.908 54.000 -0.014 0.000 0.826 82 D CB 0.011 40.800 40.800 -0.018 0.000 0.973 82 D HN 0.030 nan 8.370 nan 0.000 0.460 83 K N 0.667 121.056 120.400 -0.018 0.000 2.044 83 K HA -0.144 4.176 4.320 -0.000 0.000 0.210 83 K C 2.344 178.938 176.600 -0.010 0.000 1.049 83 K CA 0.605 56.878 56.287 -0.023 0.000 0.927 83 K CB -1.108 31.390 32.500 -0.002 0.000 0.713 83 K HN 0.231 nan 8.250 nan 0.000 0.443 84 C N 0.925 120.238 119.300 0.022 0.000 2.425 84 C HA -0.010 4.450 4.460 -0.000 0.000 0.277 84 C C 2.836 177.821 174.990 -0.007 0.000 1.280 84 C CA 1.045 60.080 59.018 0.029 0.000 1.744 84 C CB -0.951 26.826 27.740 0.062 0.000 1.989 84 C HN 0.521 nan 8.230 nan 0.000 0.491 85 A N 0.331 123.141 122.820 -0.018 0.000 1.898 85 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 85 A C 2.385 179.910 177.584 -0.098 0.000 1.181 85 A CA 1.536 53.543 52.037 -0.049 0.000 0.620 85 A CB -0.807 18.172 19.000 -0.034 0.000 0.819 85 A HN 0.715 nan 8.150 nan 0.000 0.442 86 R N -0.077 120.330 120.500 -0.154 0.000 2.112 86 R HA -0.236 4.104 4.340 -0.000 0.000 0.242 86 R C 1.525 177.480 176.300 -0.575 0.000 1.137 86 R CA 2.316 58.200 56.100 -0.360 0.000 0.944 86 R CB -0.536 29.555 30.300 -0.348 0.000 0.857 86 R HN 0.469 nan 8.270 nan 0.000 0.435 87 D N 0.245 120.476 120.400 -0.281 0.000 2.123 87 D HA -0.163 4.477 4.640 -0.000 0.000 0.196 87 D C 1.935 178.377 176.300 0.237 0.000 0.992 87 D CA 1.381 55.384 54.000 0.005 0.000 0.833 87 D CB -0.225 40.786 40.800 0.353 0.000 0.954 87 D HN 0.363 nan 8.370 nan 0.000 0.455 88 I N 0.809 121.484 120.570 0.175 0.000 2.315 88 I HA -0.143 4.027 4.170 -0.000 0.000 0.248 88 I C 2.523 178.753 176.117 0.187 0.000 1.117 88 I CA 1.127 62.558 61.300 0.219 0.000 1.404 88 I CB -0.505 37.533 38.000 0.064 0.000 1.071 88 I HN 0.026 nan 8.210 nan 0.000 0.419 89 G N 0.616 109.448 108.800 0.052 0.000 2.491 89 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.218 89 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.218 89 G C 1.457 176.443 174.900 0.144 0.000 1.180 89 G CA 0.887 46.011 45.100 0.039 0.000 0.774 89 G HN 0.206 nan 8.290 nan 0.000 0.562 90 Y N 0.142 120.471 120.300 0.047 0.000 2.081 90 Y HA -0.144 4.406 4.550 -0.000 0.000 0.280 90 Y C 2.706 178.567 175.900 -0.065 0.000 1.163 90 Y CA 0.657 58.735 58.100 -0.036 0.000 1.135 90 Y CB -1.451 36.969 38.460 -0.066 0.000 0.970 90 Y HN 0.289 nan 8.280 nan 0.000 0.498 91 Y N -0.818 119.591 120.300 0.182 0.000 2.069 91 Y HA -0.294 4.257 4.550 0.000 0.000 0.278 91 Y C 2.564 178.507 175.900 0.071 0.000 1.175 91 Y CA 1.658 59.828 58.100 0.117 0.000 1.134 91 Y CB -0.983 37.559 38.460 0.136 0.000 0.965 91 Y HN 0.092 nan 8.280 nan 0.000 0.498 92 L N 0.353 121.707 121.223 0.218 0.000 2.012 92 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 92 L C 2.549 179.414 176.870 -0.009 0.000 1.073 92 L CA 1.839 56.748 54.840 0.115 0.000 0.748 92 L CB -0.718 41.401 42.059 0.100 0.000 0.891 92 L HN 0.122 nan 8.230 nan 0.000 0.431 93 R N -1.351 119.104 120.500 -0.075 0.000 2.083 93 R HA -0.208 4.132 4.340 -0.000 0.000 0.237 93 R C 2.175 178.126 176.300 -0.581 0.000 1.137 93 R CA 1.982 57.889 56.100 -0.322 0.000 0.951 93 R CB -0.163 29.960 30.300 -0.295 0.000 0.851 93 R HN 0.278 nan 8.270 nan 0.000 0.434 94 M N 0.080 119.482 119.600 -0.330 0.000 2.080 94 M HA -0.156 4.324 4.480 -0.000 0.000 0.260 94 M C 2.339 178.575 176.300 -0.108 0.000 1.068 94 M CA 1.394 56.595 55.300 -0.165 0.000 1.109 94 M CB -0.920 31.653 32.600 -0.045 0.000 1.342 94 M HN 0.099 nan 8.290 nan 0.000 0.405 95 V N 0.686 120.577 119.914 -0.039 0.000 2.392 95 V HA -0.279 3.841 4.120 -0.000 0.000 0.249 95 V C 2.720 178.778 176.094 -0.060 0.000 1.059 95 V CA 2.259 64.555 62.300 -0.007 0.000 1.051 95 V CB -1.714 30.179 31.823 0.116 0.000 0.658 95 V HN 0.668 nan 8.190 nan 0.000 0.455 96 T N -1.848 112.655 114.554 -0.085 0.000 2.708 96 T HA -0.264 4.086 4.350 -0.000 0.000 0.266 96 T C 1.890 176.610 174.700 0.033 0.000 1.037 96 T CA 1.758 63.835 62.100 -0.039 0.000 1.146 96 T CB -0.612 68.229 68.868 -0.045 0.000 0.865 96 T HN 0.364 nan 8.240 nan 0.000 0.435 97 Y N 1.430 121.697 120.300 -0.054 0.000 2.151 97 Y HA -0.097 4.453 4.550 -0.000 0.000 0.284 97 Y C 3.298 179.099 175.900 -0.164 0.000 1.166 97 Y CA -0.201 57.859 58.100 -0.066 0.000 1.163 97 Y CB -1.607 36.843 38.460 -0.017 0.000 0.974 97 Y HN 0.373 nan 8.280 nan 0.000 0.511 98 C N -0.231 118.973 119.300 -0.160 0.000 2.413 98 C HA -0.206 4.253 4.460 -0.000 0.000 0.276 98 C C 2.925 177.641 174.990 -0.457 0.000 1.236 98 C CA 0.861 59.533 59.018 -0.576 0.000 1.735 98 C CB -1.532 25.435 27.740 -1.288 0.000 2.031 98 C HN 0.497 nan 8.230 nan 0.000 0.474 99 L N 0.516 121.595 121.223 -0.239 0.000 2.013 99 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 99 L C 2.575 179.466 176.870 0.036 0.000 1.073 99 L CA 1.470 56.341 54.840 0.050 0.000 0.753 99 L CB -0.599 41.517 42.059 0.094 0.000 0.890 99 L HN 0.349 nan 8.230 nan 0.000 0.432 100 I N -0.053 120.532 120.570 0.025 0.000 2.142 100 I HA -0.268 3.902 4.170 -0.000 0.000 0.240 100 I C 2.714 178.838 176.117 0.012 0.000 1.078 100 I CA 1.711 63.035 61.300 0.040 0.000 1.343 100 I CB -1.208 36.832 38.000 0.066 0.000 1.046 100 I HN 0.226 nan 8.210 nan 0.000 0.405 101 A N 0.110 122.917 122.820 -0.023 0.000 2.066 101 A HA 0.167 4.487 4.320 -0.000 0.000 0.218 101 A C 1.905 179.463 177.584 -0.043 0.000 1.157 101 A CA 1.167 53.176 52.037 -0.046 0.000 0.670 101 A CB -0.717 18.237 19.000 -0.076 0.000 0.804 101 A HN 0.649 nan 8.150 nan 0.000 0.453 102 G N -2.450 106.341 108.800 -0.016 0.000 2.160 102 G HA2 0.258 4.218 3.960 -0.000 0.000 0.244 102 G HA3 0.258 4.218 3.960 -0.000 0.000 0.244 102 G C 0.561 175.496 174.900 0.058 0.000 1.022 102 G CA 0.422 45.548 45.100 0.043 0.000 0.741 102 G HN 1.883 nan 8.290 nan 0.000 0.508 103 G N -2.450 106.352 108.800 0.003 0.000 2.506 103 G HA2 0.696 4.656 3.960 -0.000 0.000 0.292 103 G HA3 0.696 4.656 3.960 -0.000 0.000 0.292 103 G C 0.633 175.444 174.900 -0.149 0.000 1.425 103 G CA 0.814 45.917 45.100 0.005 0.000 0.788 103 G HN 1.258 nan 8.290 nan 0.000 0.490 104 T N -1.996 112.474 114.554 -0.139 0.000 3.113 104 T HA 0.141 4.491 4.350 -0.000 0.000 0.263 104 T C 2.367 176.954 174.700 -0.188 0.000 1.143 104 T CA 1.738 63.676 62.100 -0.269 0.000 1.090 104 T CB -0.111 68.439 68.868 -0.531 0.000 0.922 104 T HN 1.170 nan 8.240 nan 0.000 0.521 105 G N 2.961 111.663 108.800 -0.164 0.000 2.529 105 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.219 105 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.219 105 G C -0.531 174.230 174.900 -0.232 0.000 1.177 105 G CA 0.968 45.971 45.100 -0.161 0.000 0.773 105 G HN 0.464 nan 8.290 nan 0.000 0.573 106 P HA -0.110 nan 4.420 nan 0.000 0.216 106 P C 2.062 179.234 177.300 -0.212 0.000 1.150 106 P CA 1.208 64.133 63.100 -0.292 0.000 0.837 106 P CB -0.122 31.576 31.700 -0.004 0.000 0.786 107 M N -0.893 118.655 119.600 -0.087 0.000 2.132 107 M HA -0.147 4.333 4.480 -0.000 0.000 0.263 107 M C 1.321 177.606 176.300 -0.026 0.000 1.065 107 M CA 1.804 57.097 55.300 -0.012 0.000 1.122 107 M CB -0.439 32.200 32.600 0.066 0.000 1.365 107 M HN -0.181 nan 8.290 nan 0.000 0.411 108 D N 0.273 120.658 120.400 -0.025 0.000 2.104 108 D HA -0.232 4.408 4.640 -0.000 0.000 0.194 108 D C 1.764 178.005 176.300 -0.098 0.000 0.994 108 D CA 1.644 55.641 54.000 -0.006 0.000 0.830 108 D CB -0.228 40.572 40.800 0.000 0.000 0.959 108 D HN 0.550 nan 8.370 nan 0.000 0.452 109 E N -1.126 118.926 120.200 -0.247 0.000 2.086 109 E HA -0.117 4.233 4.350 -0.000 0.000 0.190 109 E C 1.600 178.081 176.600 -0.199 0.000 0.975 109 E CA 0.509 56.730 56.400 -0.299 0.000 0.813 109 E CB 0.099 29.488 29.700 -0.517 0.000 0.768 109 E HN 0.249 nan 8.360 nan 0.000 0.457 110 Y N -0.468 119.803 120.300 -0.047 0.000 2.448 110 Y HA 0.154 4.704 4.550 -0.000 0.000 0.289 110 Y C 1.799 177.630 175.900 -0.115 0.000 1.114 110 Y CA 0.357 58.410 58.100 -0.077 0.000 1.235 110 Y CB 0.049 38.471 38.460 -0.063 0.000 1.045 110 Y HN 0.114 nan 8.280 nan 0.000 0.554 111 L N -2.062 119.159 121.223 -0.004 0.000 2.664 111 L HA 0.126 4.466 4.340 -0.000 0.000 0.198 111 L C 1.775 178.594 176.870 -0.086 0.000 1.057 111 L CA 0.314 55.095 54.840 -0.100 0.000 0.871 111 L CB -0.077 41.850 42.059 -0.220 0.000 1.364 111 L HN -0.158 nan 8.230 nan 0.000 0.483 112 I N 1.793 122.334 120.570 -0.049 0.000 2.142 112 I HA -0.119 4.051 4.170 -0.000 0.000 0.240 112 I C 1.501 177.602 176.117 -0.027 0.000 1.078 112 I CA 1.052 62.336 61.300 -0.028 0.000 1.343 112 I CB -1.463 36.542 38.000 0.008 0.000 1.046 112 I HN 0.260 nan 8.210 nan 0.000 0.405 113 A N 0.831 123.637 122.820 -0.023 0.000 2.476 113 A HA 0.398 4.718 4.320 -0.000 0.000 0.275 113 A C 1.374 178.950 177.584 -0.014 0.000 1.133 113 A CA 0.752 52.778 52.037 -0.018 0.000 0.797 113 A CB -0.618 18.370 19.000 -0.019 0.000 1.081 113 A HN 0.815 nan 8.150 nan 0.000 0.510 114 G N 2.103 110.897 108.800 -0.010 0.000 2.175 114 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.244 114 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.244 114 G C 0.850 175.751 174.900 0.001 0.000 0.982 114 G CA 0.484 45.584 45.100 -0.000 0.000 0.641 114 G HN 1.017 nan 8.290 nan 0.000 0.527 115 I N 1.758 122.319 120.570 -0.014 0.000 2.208 115 I HA -0.011 4.159 4.170 -0.000 0.000 0.245 115 I C 2.171 178.284 176.117 -0.007 0.000 1.097 115 I CA 2.418 63.706 61.300 -0.020 0.000 1.363 115 I CB -0.197 37.781 38.000 -0.037 0.000 1.051 115 I HN 0.231 nan 8.210 nan 0.000 0.413 116 D N 0.308 120.702 120.400 -0.009 0.000 2.123 116 D HA -0.210 4.430 4.640 -0.000 0.000 0.196 116 D C 2.123 178.426 176.300 0.005 0.000 0.992 116 D CA 1.341 55.336 54.000 -0.009 0.000 0.833 116 D CB -0.188 40.603 40.800 -0.014 0.000 0.954 116 D HN 0.425 nan 8.370 nan 0.000 0.455 117 E N 0.056 120.264 120.200 0.014 0.000 2.110 117 E HA -0.074 4.276 4.350 -0.000 0.000 0.193 117 E C 2.230 178.869 176.600 0.064 0.000 0.988 117 E CA 0.377 56.791 56.400 0.024 0.000 0.804 117 E CB -0.068 29.646 29.700 0.023 0.000 0.745 117 E HN 0.300 nan 8.360 nan 0.000 0.458 118 I N 1.038 121.665 120.570 0.096 0.000 2.163 118 I HA -0.264 3.906 4.170 -0.000 0.000 0.240 118 I C 1.774 178.022 176.117 0.218 0.000 1.081 118 I CA 0.887 62.311 61.300 0.206 0.000 1.353 118 I CB -0.202 37.881 38.000 0.139 0.000 1.054 118 I HN 0.101 nan 8.210 nan 0.000 0.407 119 N N 0.423 119.184 118.700 0.101 0.000 2.166 119 N HA -0.178 4.562 4.740 -0.000 0.000 0.186 119 N C 1.892 177.424 175.510 0.036 0.000 1.019 119 N CA 0.941 54.032 53.050 0.068 0.000 0.856 119 N CB -0.410 38.079 38.487 0.003 0.000 0.993 119 N HN 0.296 nan 8.380 nan 0.000 0.426 120 R N 0.704 121.215 120.500 0.017 0.000 2.061 120 R HA -0.044 4.296 4.340 -0.000 0.000 0.230 120 R C 1.740 178.027 176.300 -0.022 0.000 1.140 120 R CA 1.498 57.590 56.100 -0.013 0.000 0.940 120 R CB -0.604 29.684 30.300 -0.019 0.000 0.839 120 R HN 0.117 nan 8.270 nan 0.000 0.429 121 T N 0.504 115.043 114.554 -0.025 0.000 2.665 121 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 121 T C 1.229 175.765 174.700 -0.273 0.000 1.035 121 T CA 1.711 63.713 62.100 -0.164 0.000 1.151 121 T CB -0.238 68.498 68.868 -0.219 0.000 0.862 121 T HN 0.204 nan 8.240 nan 0.000 0.438 122 F N 0.790 120.736 119.950 -0.008 0.000 2.732 122 F HA 0.293 4.819 4.527 -0.000 0.000 0.303 122 F C 1.008 176.793 175.800 -0.024 0.000 1.110 122 F CA -0.194 57.805 58.000 -0.002 0.000 1.355 122 F CB -0.232 38.782 39.000 0.024 0.000 1.081 122 F HN 0.122 nan 8.300 nan 0.000 0.565 123 E N 0.954 121.198 120.200 0.072 0.000 2.389 123 E HA -0.221 4.129 4.350 -0.000 0.000 0.243 123 E C -0.642 175.924 176.600 -0.055 0.000 1.154 123 E CA -0.031 56.363 56.400 -0.011 0.000 0.723 123 E CB -1.483 28.199 29.700 -0.029 0.000 1.261 123 E HN 0.351 nan 8.360 nan 0.000 0.390 124 L N 0.423 121.625 121.223 -0.036 0.000 2.312 124 L HA 0.343 4.683 4.340 -0.000 0.000 0.281 124 L C 0.741 177.306 176.870 -0.508 0.000 1.070 124 L CA -0.463 54.276 54.840 -0.168 0.000 0.805 124 L CB 1.648 43.804 42.059 0.161 0.000 1.174 124 L HN -0.005 nan 8.230 nan 0.000 0.434 125 S N 2.914 117.789 115.700 -1.376 0.000 2.489 125 S HA 0.325 4.795 4.470 -0.000 0.000 0.277 125 S C -1.667 172.537 174.600 -0.660 0.000 1.230 125 S CA -1.379 56.139 58.200 -1.138 0.000 1.053 125 S CB 1.272 63.447 63.200 -1.709 0.000 0.955 125 S HN 0.369 nan 8.310 nan 0.000 0.488 126 P HA -0.066 nan 4.420 nan 0.000 0.218 126 P C 1.472 178.731 177.300 -0.068 0.000 1.148 126 P CA 0.984 64.052 63.100 -0.055 0.000 0.822 126 P CB 0.027 31.696 31.700 -0.052 0.000 0.784 127 S N -1.495 114.084 115.700 -0.200 0.000 2.392 127 S HA -0.196 4.274 4.470 -0.000 0.000 0.232 127 S C 1.543 176.120 174.600 -0.039 0.000 1.041 127 S CA 1.199 59.348 58.200 -0.086 0.000 1.026 127 S CB -0.949 62.197 63.200 -0.090 0.000 0.845 127 S HN 0.237 nan 8.310 nan 0.000 0.465 128 W N 0.693 121.763 121.300 -0.383 0.000 2.378 128 W HA 0.008 4.667 4.660 -0.000 0.000 0.313 128 W C 2.079 178.422 176.519 -0.292 0.000 1.197 128 W CA 0.137 57.195 57.345 -0.478 0.000 1.304 128 W CB -1.755 27.337 29.460 -0.612 0.000 1.148 128 W HN 0.394 nan 8.180 nan 0.000 0.494 129 Y N 0.254 120.593 120.300 0.066 0.000 2.274 129 Y HA -0.181 4.369 4.550 -0.000 0.000 0.290 129 Y C 2.498 178.331 175.900 -0.110 0.000 1.145 129 Y CA 1.321 59.358 58.100 -0.104 0.000 1.203 129 Y CB -1.241 37.070 38.460 -0.248 0.000 0.984 129 Y HN -0.147 nan 8.280 nan 0.000 0.533 130 I N -0.174 120.461 120.570 0.108 0.000 2.163 130 I HA -0.309 3.861 4.170 -0.000 0.000 0.243 130 I C 2.479 178.660 176.117 0.108 0.000 1.085 130 I CA 1.759 63.112 61.300 0.089 0.000 1.347 130 I CB -0.262 37.797 38.000 0.099 0.000 1.044 130 I HN 0.169 nan 8.210 nan 0.000 0.408 131 E N 1.276 121.575 120.200 0.165 0.000 2.077 131 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 131 E C 2.109 178.773 176.600 0.107 0.000 0.989 131 E CA 1.607 58.106 56.400 0.166 0.000 0.800 131 E CB -0.206 29.657 29.700 0.271 0.000 0.746 131 E HN 0.416 nan 8.360 nan 0.000 0.452 132 A N 0.470 123.319 122.820 0.047 0.000 1.892 132 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 132 A C 2.303 179.943 177.584 0.094 0.000 1.188 132 A CA 1.856 53.903 52.037 0.017 0.000 0.631 132 A CB -0.895 18.075 19.000 -0.050 0.000 0.822 132 A HN 0.343 nan 8.150 nan 0.000 0.447 133 L N -1.071 120.186 121.223 0.058 0.000 2.056 133 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 133 L C 2.544 179.478 176.870 0.108 0.000 1.078 133 L CA 1.713 56.603 54.840 0.084 0.000 0.749 133 L CB -0.470 41.620 42.059 0.053 0.000 0.901 133 L HN 0.297 nan 8.230 nan 0.000 0.433 134 K N -0.646 119.813 120.400 0.099 0.000 2.063 134 K HA -0.245 4.075 4.320 -0.000 0.000 0.208 134 K C 2.177 178.817 176.600 0.067 0.000 1.048 134 K CA 1.827 58.161 56.287 0.078 0.000 0.928 134 K CB -0.370 32.175 32.500 0.075 0.000 0.713 134 K HN 0.178 nan 8.250 nan 0.000 0.442 135 Y N 1.654 121.951 120.300 -0.005 0.000 2.097 135 Y HA -0.240 4.309 4.550 -0.000 0.000 0.282 135 Y C 1.839 177.728 175.900 -0.019 0.000 1.152 135 Y CA 1.514 59.601 58.100 -0.022 0.000 1.136 135 Y CB -0.201 38.240 38.460 -0.032 0.000 0.975 135 Y HN -0.050 nan 8.280 nan 0.000 0.498 136 I N 0.340 121.007 120.570 0.161 0.000 2.151 136 I HA -0.389 3.781 4.170 -0.000 0.000 0.243 136 I C 2.430 178.535 176.117 -0.019 0.000 1.080 136 I CA 1.827 63.192 61.300 0.109 0.000 1.339 136 I CB -0.523 37.602 38.000 0.208 0.000 1.039 136 I HN 0.215 nan 8.210 nan 0.000 0.409 137 K N 0.867 121.273 120.400 0.009 0.000 2.015 137 K HA -0.255 4.064 4.320 -0.000 0.000 0.216 137 K C 2.213 178.568 176.600 -0.407 0.000 1.052 137 K CA 2.008 58.243 56.287 -0.087 0.000 0.937 137 K CB -0.420 32.077 32.500 -0.005 0.000 0.719 137 K HN 0.369 nan 8.250 nan 0.000 0.446 138 A N 1.263 123.893 122.820 -0.317 0.000 2.019 138 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 138 A C 1.505 178.827 177.584 -0.437 0.000 1.164 138 A CA 1.474 53.307 52.037 -0.341 0.000 0.644 138 A CB -0.165 18.669 19.000 -0.276 0.000 0.805 138 A HN 0.307 nan 8.150 nan 0.000 0.449 139 N N -1.294 117.086 118.700 -0.535 0.000 2.184 139 N HA 0.008 4.748 4.740 -0.000 0.000 0.206 139 N C 1.055 176.430 175.510 -0.224 0.000 1.151 139 N CA 0.766 53.553 53.050 -0.438 0.000 0.878 139 N CB -0.023 38.051 38.487 -0.687 0.000 1.014 139 N HN 0.845 nan 8.380 nan 0.000 0.512 140 H N 0.073 119.093 119.070 -0.084 0.000 2.491 140 H HA 0.135 4.691 4.556 0.000 0.000 0.290 140 H C 1.496 176.815 175.328 -0.015 0.000 1.050 140 H CA 1.227 57.262 56.048 -0.021 0.000 1.309 140 H CB -0.613 29.154 29.762 0.007 0.000 1.392 140 H HN 0.122 nan 8.280 nan 0.000 0.554 141 G N 0.130 108.996 108.800 0.110 0.000 2.155 141 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.257 141 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.257 141 G C 0.137 175.149 174.900 0.187 0.000 0.983 141 G CA 0.392 45.553 45.100 0.102 0.000 0.676 141 G HN 0.485 nan 8.290 nan 0.000 0.528 142 L N 0.592 122.051 121.223 0.392 0.000 2.472 142 L HA 0.598 4.938 4.340 -0.000 0.000 0.260 142 L C 1.140 178.094 176.870 0.140 0.000 1.209 142 L CA 0.334 55.273 54.840 0.165 0.000 0.817 142 L CB 1.112 43.151 42.059 -0.034 0.000 1.106 142 L HN 0.521 nan 8.230 nan 0.000 0.479 143 S N -0.604 115.138 115.700 0.070 0.000 2.685 143 S HA 0.863 5.333 4.470 -0.000 0.000 0.282 143 S C -0.023 174.596 174.600 0.031 0.000 1.159 143 S CA -0.208 58.024 58.200 0.053 0.000 0.833 143 S CB 1.530 64.753 63.200 0.038 0.000 1.151 143 S HN 1.222 nan 8.310 nan 0.000 0.485 144 G N 1.430 110.245 108.800 0.024 0.000 2.574 144 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.282 144 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.282 144 G C 0.139 175.044 174.900 0.008 0.000 1.257 144 G CA 0.768 45.876 45.100 0.014 0.000 0.956 144 G HN 0.789 nan 8.290 nan 0.000 0.560 145 D N 0.447 120.849 120.400 0.004 0.000 2.144 145 D HA 0.074 4.714 4.640 -0.000 0.000 0.199 145 D C 2.814 179.109 176.300 -0.009 0.000 0.984 145 D CA 2.123 56.121 54.000 -0.003 0.000 0.834 145 D CB -0.787 40.014 40.800 0.002 0.000 0.955 145 D HN 0.815 nan 8.370 nan 0.000 0.465 146 A N 1.305 124.122 122.820 -0.005 0.000 1.873 146 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 146 A C 2.364 179.915 177.584 -0.055 0.000 1.193 146 A CA 2.710 54.736 52.037 -0.019 0.000 0.629 146 A CB -0.918 18.074 19.000 -0.014 0.000 0.826 146 A HN 0.255 nan 8.150 nan 0.000 0.447 147 A N -0.728 122.073 122.820 -0.032 0.000 1.883 147 A HA -0.041 4.278 4.320 -0.000 0.000 0.217 147 A C 2.261 179.837 177.584 -0.014 0.000 1.186 147 A CA 2.053 54.081 52.037 -0.015 0.000 0.624 147 A CB -1.062 17.995 19.000 0.094 0.000 0.822 147 A HN 0.498 nan 8.150 nan 0.000 0.444 148 V N -0.159 119.746 119.914 -0.015 0.000 2.358 148 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 148 V C 2.497 178.538 176.094 -0.088 0.000 1.047 148 V CA 2.212 64.494 62.300 -0.031 0.000 1.035 148 V CB -0.776 31.030 31.823 -0.028 0.000 0.658 148 V HN 0.688 nan 8.190 nan 0.000 0.452 149 E N 0.130 120.265 120.200 -0.107 0.000 2.051 149 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 149 E C 2.320 178.768 176.600 -0.253 0.000 0.991 149 E CA 1.324 57.600 56.400 -0.206 0.000 0.799 149 E CB -0.184 29.466 29.700 -0.084 0.000 0.748 149 E HN 0.558 nan 8.360 nan 0.000 0.449 150 A N 1.498 124.271 122.820 -0.077 0.000 1.883 150 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 150 A C 1.898 179.489 177.584 0.012 0.000 1.186 150 A CA 1.717 53.761 52.037 0.012 0.000 0.624 150 A CB -0.640 18.272 19.000 -0.147 0.000 0.822 150 A HN 0.235 nan 8.150 nan 0.000 0.444 151 N N 0.464 119.159 118.700 -0.007 0.000 2.166 151 N HA -0.151 4.589 4.740 -0.000 0.000 0.186 151 N C 2.083 177.590 175.510 -0.006 0.000 1.019 151 N CA 1.775 54.859 53.050 0.057 0.000 0.856 151 N CB -0.541 37.993 38.487 0.079 0.000 0.993 151 N HN 0.663 nan 8.380 nan 0.000 0.426 152 S N 0.052 115.661 115.700 -0.151 0.000 2.383 152 S HA -0.176 4.294 4.470 -0.000 0.000 0.229 152 S C 1.859 176.375 174.600 -0.139 0.000 1.030 152 S CA 0.925 58.999 58.200 -0.210 0.000 1.002 152 S CB -0.623 62.344 63.200 -0.389 0.000 0.829 152 S HN 0.318 nan 8.310 nan 0.000 0.467 153 Y N 1.849 122.192 120.300 0.071 0.000 2.220 153 Y HA 0.246 4.796 4.550 -0.000 0.000 0.291 153 Y C 2.382 178.401 175.900 0.198 0.000 1.129 153 Y CA 0.227 58.393 58.100 0.110 0.000 1.161 153 Y CB -0.886 37.608 38.460 0.056 0.000 0.997 153 Y HN 0.188 nan 8.280 nan 0.000 0.522 154 L N -0.150 121.248 121.223 0.290 0.000 1.989 154 L HA -0.262 4.078 4.340 -0.000 0.000 0.211 154 L C 2.033 179.025 176.870 0.202 0.000 1.071 154 L CA 1.675 56.658 54.840 0.238 0.000 0.749 154 L CB -0.588 41.588 42.059 0.195 0.000 0.890 154 L HN 0.163 nan 8.230 nan 0.000 0.431 155 D N -1.130 119.368 120.400 0.164 0.000 2.144 155 D HA -0.227 4.413 4.640 -0.000 0.000 0.199 155 D C 1.921 178.324 176.300 0.171 0.000 0.984 155 D CA 1.212 55.291 54.000 0.133 0.000 0.834 155 D CB -0.194 40.661 40.800 0.093 0.000 0.955 155 D HN 0.327 nan 8.370 nan 0.000 0.465 156 Y N 1.904 122.258 120.300 0.091 0.000 2.097 156 Y HA -0.235 4.315 4.550 -0.000 0.000 0.282 156 Y C 2.360 178.332 175.900 0.119 0.000 1.152 156 Y CA 1.858 60.020 58.100 0.104 0.000 1.136 156 Y CB -0.509 38.039 38.460 0.147 0.000 0.975 156 Y HN -0.044 nan 8.280 nan 0.000 0.498 157 A N 0.538 123.505 122.820 0.246 0.000 1.892 157 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 157 A C 2.308 179.931 177.584 0.066 0.000 1.188 157 A CA 2.417 54.559 52.037 0.175 0.000 0.631 157 A CB -1.339 17.856 19.000 0.326 0.000 0.822 157 A HN 0.600 nan 8.150 nan 0.000 0.447 158 I N -0.115 120.500 120.570 0.075 0.000 2.163 158 I HA -0.306 3.864 4.170 -0.000 0.000 0.243 158 I C 2.317 178.436 176.117 0.003 0.000 1.085 158 I CA 1.426 62.751 61.300 0.042 0.000 1.347 158 I CB -0.546 37.489 38.000 0.058 0.000 1.044 158 I HN 0.334 nan 8.210 nan 0.000 0.408 159 N N 1.071 119.759 118.700 -0.020 0.000 2.094 159 N HA -0.187 4.553 4.740 -0.000 0.000 0.191 159 N C 1.876 177.326 175.510 -0.101 0.000 1.023 159 N CA 1.788 54.804 53.050 -0.056 0.000 0.857 159 N CB -0.343 38.105 38.487 -0.065 0.000 1.013 159 N HN 0.398 nan 8.380 nan 0.000 0.426 160 A N 0.467 123.181 122.820 -0.177 0.000 2.070 160 A HA -0.034 4.286 4.320 -0.000 0.000 0.220 160 A C 2.030 179.570 177.584 -0.074 0.000 1.159 160 A CA 0.893 52.828 52.037 -0.169 0.000 0.656 160 A CB -0.341 18.523 19.000 -0.227 0.000 0.800 160 A HN 0.265 nan 8.150 nan 0.000 0.453 161 L N -0.143 121.057 121.223 -0.038 0.000 2.667 161 L HA 0.162 4.502 4.340 -0.000 0.000 0.232 161 L C 0.613 177.475 176.870 -0.014 0.000 1.138 161 L CA 0.244 55.075 54.840 -0.015 0.000 0.921 161 L CB 0.046 42.111 42.059 0.010 0.000 1.180 161 L HN 0.490 nan 8.230 nan 0.000 0.487 162 S N 0.000 115.689 115.700 -0.019 0.000 2.498 162 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 162 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 162 S CB 0.000 63.204 63.200 0.006 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517