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 2e7s_1_F DATA FIRST_RESID 31 DATA SEQUENCE LEEQLNKSLK TIASQKAAIE NYNQLKEDYN TLKRELSDRD DEVKRLREDI DATA SEQUENCE AKENELRTKA EEEADKLNKE VEDLTASLFD EANNLVADAR XEKYAIEILN DATA SEQUENCE KRLTEQLREK DXLLDTLTLQ LKNL 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 31 L HA 0.000 nan 4.340 nan 0.000 0.249 31 L C 0.000 176.869 176.870 -0.001 0.000 1.165 31 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 31 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 32 E N 0.794 120.993 120.200 -0.001 0.000 2.086 32 E HA -0.319 4.034 4.350 0.005 0.000 0.205 32 E C 1.763 178.362 176.600 -0.001 0.000 1.027 32 E CA 2.518 58.917 56.400 -0.001 0.000 0.830 32 E CB 0.029 29.729 29.700 -0.001 0.000 0.751 32 E HN 0.560 nan 8.360 nan 0.000 0.456 33 E N -0.286 119.913 120.200 -0.001 0.000 2.112 33 E HA -0.136 4.217 4.350 0.005 0.000 0.190 33 E C 1.973 178.572 176.600 -0.001 0.000 0.979 33 E CA 1.273 57.673 56.400 -0.001 0.000 0.814 33 E CB -0.286 29.414 29.700 -0.001 0.000 0.762 33 E HN 0.536 nan 8.360 nan 0.000 0.460 34 Q N 0.190 119.989 119.800 -0.001 0.000 2.152 34 Q HA -0.166 4.178 4.340 0.005 0.000 0.206 34 Q C 1.064 177.062 176.000 -0.002 0.000 0.985 34 Q CA 1.457 57.259 55.803 -0.002 0.000 0.863 34 Q CB -0.239 28.498 28.738 -0.002 0.000 0.904 34 Q HN 0.300 nan 8.270 nan 0.000 0.422 35 L N 0.668 121.890 121.223 -0.002 0.000 2.848 35 L HA 0.263 4.606 4.340 0.005 0.000 0.240 35 L C 0.953 177.823 176.870 -0.001 0.000 1.232 35 L CA -0.148 54.692 54.840 -0.002 0.000 1.031 35 L CB -0.046 42.012 42.059 -0.001 0.000 1.338 35 L HN 0.299 nan 8.230 nan 0.000 0.509 36 N N 0.302 119.001 118.700 -0.001 0.000 2.557 36 N HA -0.071 4.672 4.740 0.005 0.000 0.217 36 N C 1.670 177.179 175.510 -0.001 0.000 1.062 36 N CA 0.412 53.461 53.050 -0.001 0.000 0.863 36 N CB 0.310 38.797 38.487 -0.001 0.000 1.390 36 N HN 0.007 nan 8.380 nan 0.000 0.445 37 K N 0.541 120.940 120.400 -0.002 0.000 2.280 37 K HA -0.102 4.221 4.320 0.005 0.000 0.202 37 K C 1.644 178.242 176.600 -0.002 0.000 1.047 37 K CA 1.496 57.782 56.287 -0.002 0.000 0.942 37 K CB -0.115 32.383 32.500 -0.002 0.000 0.739 37 K HN 0.356 nan 8.250 nan 0.000 0.457 38 S N 0.947 116.646 115.700 -0.002 0.000 2.374 38 S HA -0.209 4.264 4.470 0.005 0.000 0.227 38 S C 1.949 176.548 174.600 -0.002 0.000 1.037 38 S CA 1.268 59.467 58.200 -0.003 0.000 1.024 38 S CB -0.694 62.504 63.200 -0.003 0.000 0.861 38 S HN 0.308 nan 8.310 nan 0.000 0.456 39 L N 1.252 122.474 121.223 -0.002 0.000 1.955 39 L HA -0.155 4.188 4.340 0.005 0.000 0.213 39 L C 2.942 179.812 176.870 -0.001 0.000 1.072 39 L CA 2.005 56.844 54.840 -0.001 0.000 0.755 39 L CB -0.637 41.422 42.059 -0.000 0.000 0.888 39 L HN 0.310 nan 8.230 nan 0.000 0.432 40 K N -0.605 119.795 120.400 -0.001 0.000 2.074 40 K HA -0.187 4.136 4.320 0.005 0.000 0.209 40 K C 2.024 178.623 176.600 -0.002 0.000 1.048 40 K CA 2.002 58.289 56.287 -0.001 0.000 0.926 40 K CB -0.397 32.103 32.500 -0.001 0.000 0.713 40 K HN 0.328 nan 8.250 nan 0.000 0.444 41 T N 1.407 115.959 114.554 -0.003 0.000 2.833 41 T HA -0.091 4.262 4.350 0.005 0.000 0.269 41 T C 1.754 176.452 174.700 -0.004 0.000 1.054 41 T CA 0.890 62.987 62.100 -0.004 0.000 1.135 41 T CB -0.015 68.850 68.868 -0.005 0.000 0.869 41 T HN 0.067 nan 8.240 nan 0.000 0.466 42 I N 1.405 121.973 120.570 -0.003 0.000 2.206 42 I HA 0.039 4.212 4.170 0.005 0.000 0.239 42 I C 2.942 179.058 176.117 -0.001 0.000 1.078 42 I CA 0.992 62.291 61.300 -0.003 0.000 1.367 42 I CB -1.658 36.341 38.000 -0.002 0.000 1.078 42 I HN 0.162 nan 8.210 nan 0.000 0.413 43 A N -0.102 122.718 122.820 0.000 0.000 2.019 43 A HA -0.194 4.129 4.320 0.005 0.000 0.219 43 A C 2.574 180.160 177.584 0.003 0.000 1.164 43 A CA 1.990 54.029 52.037 0.002 0.000 0.644 43 A CB -0.698 18.303 19.000 0.003 0.000 0.805 43 A HN 0.414 nan 8.150 nan 0.000 0.449 44 S N -0.957 114.744 115.700 0.001 0.000 2.402 44 S HA -0.160 4.314 4.470 0.005 0.000 0.229 44 S C 2.069 176.669 174.600 -0.000 0.000 1.021 44 S CA 1.538 59.738 58.200 0.001 0.000 0.974 44 S CB -0.236 62.963 63.200 -0.001 0.000 0.800 44 S HN 0.731 nan 8.310 nan 0.000 0.484 45 Q N 0.206 120.004 119.800 -0.003 0.000 2.250 45 Q HA 0.073 4.416 4.340 0.005 0.000 0.200 45 Q C 2.165 178.165 176.000 -0.001 0.000 0.941 45 Q CA 0.675 56.475 55.803 -0.006 0.000 0.872 45 Q CB -0.094 28.638 28.738 -0.011 0.000 0.965 45 Q HN 0.439 nan 8.270 nan 0.000 0.480 46 K N 1.107 121.508 120.400 0.002 0.000 1.991 46 K HA -0.159 4.164 4.320 0.005 0.000 0.212 46 K C 2.022 178.630 176.600 0.013 0.000 1.049 46 K CA 1.411 57.702 56.287 0.007 0.000 0.932 46 K CB -0.166 32.338 32.500 0.006 0.000 0.717 46 K HN 0.152 nan 8.250 nan 0.000 0.441 47 A N 0.912 123.740 122.820 0.013 0.000 1.969 47 A HA -0.045 4.279 4.320 0.005 0.000 0.218 47 A C 2.258 179.857 177.584 0.025 0.000 1.169 47 A CA 1.676 53.724 52.037 0.018 0.000 0.635 47 A CB -0.688 18.321 19.000 0.014 0.000 0.810 47 A HN 0.524 nan 8.150 nan 0.000 0.445 48 A N 0.584 123.415 122.820 0.019 0.000 1.849 48 A HA -0.191 4.132 4.320 0.005 0.000 0.217 48 A C 2.116 179.726 177.584 0.043 0.000 1.202 48 A CA 1.786 53.836 52.037 0.022 0.000 0.629 48 A CB -0.822 18.178 19.000 0.001 0.000 0.834 48 A HN 0.497 nan 8.150 nan 0.000 0.447 49 I N -0.671 119.917 120.570 0.030 0.000 2.127 49 I HA -0.306 3.867 4.170 0.005 0.000 0.241 49 I C 2.455 178.622 176.117 0.083 0.000 1.075 49 I CA 1.889 63.220 61.300 0.051 0.000 1.334 49 I CB -0.784 37.229 38.000 0.023 0.000 1.040 49 I HN 0.455 nan 8.210 nan 0.000 0.405 50 E N 0.759 120.991 120.200 0.053 0.000 2.236 50 E HA -0.299 4.054 4.350 0.005 0.000 0.205 50 E C 1.759 178.393 176.600 0.057 0.000 1.028 50 E CA 1.909 58.338 56.400 0.048 0.000 0.827 50 E CB -0.359 29.360 29.700 0.032 0.000 0.735 50 E HN 0.630 nan 8.360 nan 0.000 0.470 51 N N -1.024 117.719 118.700 0.071 0.000 2.220 51 N HA -0.105 4.638 4.740 0.005 0.000 0.182 51 N C 1.738 177.298 175.510 0.083 0.000 1.023 51 N CA 0.433 53.522 53.050 0.064 0.000 0.856 51 N CB -0.145 38.379 38.487 0.062 0.000 0.997 51 N HN 0.099 nan 8.380 nan 0.000 0.429 52 Y N 2.381 122.676 120.300 -0.007 0.000 2.181 52 Y HA -0.155 4.398 4.550 0.005 0.000 0.288 52 Y C 1.786 177.684 175.900 -0.003 0.000 1.146 52 Y CA 1.604 59.697 58.100 -0.012 0.000 1.164 52 Y CB -0.271 38.179 38.460 -0.016 0.000 0.982 52 Y HN 0.114 nan 8.280 nan 0.000 0.515 53 N N -0.261 118.554 118.700 0.191 0.000 2.006 53 N HA -0.280 4.463 4.740 0.005 0.000 0.196 53 N C 1.704 177.227 175.510 0.022 0.000 1.070 53 N CA 1.619 54.734 53.050 0.109 0.000 0.859 53 N CB -0.394 38.149 38.487 0.093 0.000 1.060 53 N HN 0.414 nan 8.380 nan 0.000 0.424 54 Q N 0.219 120.032 119.800 0.022 0.000 2.344 54 Q HA -0.209 4.134 4.340 0.005 0.000 0.212 54 Q C 1.961 177.947 176.000 -0.023 0.000 0.991 54 Q CA 1.030 56.835 55.803 0.003 0.000 0.897 54 Q CB -0.143 28.599 28.738 0.008 0.000 0.915 54 Q HN 0.389 nan 8.270 nan 0.000 0.438 55 L N 0.358 121.542 121.223 -0.065 0.000 2.209 55 L HA -0.056 4.287 4.340 0.005 0.000 0.207 55 L C 2.095 178.877 176.870 -0.147 0.000 1.094 55 L CA 1.468 56.241 54.840 -0.111 0.000 0.790 55 L CB -0.079 41.880 42.059 -0.166 0.000 0.932 55 L HN -0.060 nan 8.230 nan 0.000 0.447 56 K N -0.451 119.825 120.400 -0.207 0.000 2.228 56 K HA -0.190 4.133 4.320 0.005 0.000 0.202 56 K C 1.995 178.606 176.600 0.018 0.000 1.051 56 K CA 1.163 57.361 56.287 -0.149 0.000 0.960 56 K CB 0.024 32.428 32.500 -0.160 0.000 0.743 56 K HN 0.493 nan 8.250 nan 0.000 0.458 57 E N 0.903 121.104 120.200 0.002 0.000 2.031 57 E HA -0.227 4.126 4.350 0.005 0.000 0.193 57 E C 1.126 177.740 176.600 0.023 0.000 0.994 57 E CA 1.861 58.272 56.400 0.019 0.000 0.800 57 E CB -0.034 29.673 29.700 0.011 0.000 0.752 57 E HN 0.252 nan 8.360 nan 0.000 0.447 58 D N -0.355 120.056 120.400 0.019 0.000 2.133 58 D HA -0.202 4.441 4.640 0.005 0.000 0.195 58 D C 1.617 177.951 176.300 0.057 0.000 0.997 58 D CA 1.166 55.181 54.000 0.024 0.000 0.840 58 D CB -0.435 40.375 40.800 0.016 0.000 0.947 58 D HN 0.311 nan 8.370 nan 0.000 0.452 59 Y N 1.146 121.404 120.300 -0.070 0.000 2.497 59 Y HA -0.060 4.493 4.550 0.005 0.000 0.292 59 Y C 1.507 177.379 175.900 -0.047 0.000 1.137 59 Y CA 1.113 59.174 58.100 -0.065 0.000 1.285 59 Y CB -0.248 38.156 38.460 -0.095 0.000 0.991 59 Y HN 0.028 nan 8.280 nan 0.000 0.556 60 N N -1.414 117.286 118.700 0.000 0.000 2.182 60 N HA -0.131 4.612 4.740 0.005 0.000 0.186 60 N C 1.593 177.046 175.510 -0.096 0.000 1.036 60 N CA 1.439 54.445 53.050 -0.073 0.000 0.850 60 N CB -0.227 38.259 38.487 -0.002 0.000 1.010 60 N HN 0.154 nan 8.380 nan 0.000 0.432 61 T N 1.905 116.429 114.554 -0.051 0.000 2.699 61 T HA -0.156 4.197 4.350 0.005 0.000 0.268 61 T C 1.916 176.575 174.700 -0.069 0.000 1.036 61 T CA 1.001 63.073 62.100 -0.047 0.000 1.147 61 T CB -0.306 68.547 68.868 -0.025 0.000 0.862 61 T HN 0.073 nan 8.240 nan 0.000 0.446 62 L N 0.856 122.029 121.223 -0.084 0.000 2.027 62 L HA 0.077 4.420 4.340 0.005 0.000 0.206 62 L C 2.399 179.181 176.870 -0.146 0.000 1.074 62 L CA 1.774 56.557 54.840 -0.095 0.000 0.745 62 L CB -0.399 41.616 42.059 -0.074 0.000 0.898 62 L HN 0.077 nan 8.230 nan 0.000 0.433 63 K N -1.009 119.239 120.400 -0.254 0.000 2.280 63 K HA -0.173 4.150 4.320 0.005 0.000 0.202 63 K C 2.157 178.661 176.600 -0.159 0.000 1.047 63 K CA 1.050 57.173 56.287 -0.275 0.000 0.942 63 K CB 0.057 32.285 32.500 -0.452 0.000 0.739 63 K HN 0.294 nan 8.250 nan 0.000 0.457 64 R N 0.426 120.852 120.500 -0.123 0.000 2.061 64 R HA -0.098 4.245 4.340 0.005 0.000 0.230 64 R C 2.148 178.410 176.300 -0.064 0.000 1.140 64 R CA 1.707 57.760 56.100 -0.079 0.000 0.940 64 R CB -0.268 29.996 30.300 -0.060 0.000 0.839 64 R HN 0.320 nan 8.270 nan 0.000 0.429 65 E N 0.994 121.158 120.200 -0.060 0.000 2.097 65 E HA -0.242 4.111 4.350 0.005 0.000 0.196 65 E C 1.959 178.531 176.600 -0.045 0.000 1.000 65 E CA 1.124 57.496 56.400 -0.046 0.000 0.804 65 E CB -0.274 29.401 29.700 -0.041 0.000 0.740 65 E HN 0.166 nan 8.360 nan 0.000 0.454 66 L N 0.678 121.866 121.223 -0.058 0.000 2.456 66 L HA -0.033 4.310 4.340 0.005 0.000 0.224 66 L C 2.066 178.909 176.870 -0.046 0.000 1.148 66 L CA 0.938 55.748 54.840 -0.050 0.000 0.825 66 L CB 0.100 42.123 42.059 -0.061 0.000 0.937 66 L HN -0.060 nan 8.230 nan 0.000 0.450 67 S N -1.731 113.939 115.700 -0.050 0.000 2.556 67 S HA 0.050 4.523 4.470 0.005 0.000 0.216 67 S C 1.043 175.625 174.600 -0.031 0.000 0.970 67 S CA 0.271 58.447 58.200 -0.041 0.000 0.912 67 S CB -0.106 63.066 63.200 -0.047 0.000 0.790 67 S HN 0.511 nan 8.310 nan 0.000 0.504 68 D N 0.298 120.680 120.400 -0.030 0.000 2.479 68 D HA 0.229 4.872 4.640 0.005 0.000 0.216 68 D C 1.331 177.619 176.300 -0.020 0.000 1.110 68 D CA 0.010 53.996 54.000 -0.023 0.000 0.841 68 D CB 0.307 41.093 40.800 -0.023 0.000 1.040 68 D HN 0.154 nan 8.370 nan 0.000 0.505 69 R N 0.551 121.039 120.500 -0.021 0.000 2.362 69 R HA 0.145 4.488 4.340 0.005 0.000 0.227 69 R C 0.685 176.976 176.300 -0.016 0.000 0.905 69 R CA 0.161 56.251 56.100 -0.018 0.000 1.067 69 R CB 0.351 30.640 30.300 -0.018 0.000 1.078 69 R HN 0.066 nan 8.270 nan 0.000 0.516 70 D N 0.418 120.807 120.400 -0.018 0.000 2.327 70 D HA -0.032 4.611 4.640 0.005 0.000 0.205 70 D C 0.770 177.062 176.300 -0.013 0.000 0.989 70 D CA 0.776 54.767 54.000 -0.015 0.000 0.873 70 D CB 0.381 41.170 40.800 -0.017 0.000 0.955 70 D HN 0.079 nan 8.370 nan 0.000 0.515 71 D N 0.629 121.021 120.400 -0.013 0.000 2.149 71 D HA -0.036 4.608 4.640 0.005 0.000 0.206 71 D C 1.778 178.072 176.300 -0.010 0.000 0.967 71 D CA 0.629 54.623 54.000 -0.011 0.000 0.848 71 D CB 0.212 41.005 40.800 -0.012 0.000 0.998 71 D HN 0.116 nan 8.370 nan 0.000 0.474 72 E N -0.215 119.978 120.200 -0.010 0.000 2.204 72 E HA -0.118 4.235 4.350 0.005 0.000 0.195 72 E C 1.782 178.377 176.600 -0.008 0.000 0.990 72 E CA 0.408 56.803 56.400 -0.009 0.000 0.821 72 E CB 0.236 29.931 29.700 -0.009 0.000 0.750 72 E HN 0.108 nan 8.360 nan 0.000 0.477 73 V N 0.942 120.851 119.914 -0.008 0.000 2.871 73 V HA -0.164 3.959 4.120 0.005 0.000 0.256 73 V C 2.160 178.250 176.094 -0.006 0.000 1.082 73 V CA 1.266 63.562 62.300 -0.007 0.000 1.105 73 V CB -0.140 31.678 31.823 -0.007 0.000 0.713 73 V HN 0.167 nan 8.190 nan 0.000 0.473 74 K N 0.277 120.673 120.400 -0.007 0.000 2.005 74 K HA -0.109 4.214 4.320 0.005 0.000 0.206 74 K C 2.388 178.985 176.600 -0.005 0.000 1.044 74 K CA 1.014 57.297 56.287 -0.006 0.000 0.942 74 K CB -0.102 32.394 32.500 -0.006 0.000 0.727 74 K HN 0.271 nan 8.250 nan 0.000 0.439 75 R N 0.695 121.192 120.500 -0.006 0.000 2.097 75 R HA -0.144 4.200 4.340 0.005 0.000 0.236 75 R C 2.420 178.718 176.300 -0.004 0.000 1.135 75 R CA 2.007 58.103 56.100 -0.005 0.000 0.934 75 R CB -0.602 29.695 30.300 -0.005 0.000 0.846 75 R HN 0.275 nan 8.270 nan 0.000 0.431 76 L N 0.142 121.363 121.223 -0.005 0.000 2.201 76 L HA -0.092 4.251 4.340 0.005 0.000 0.212 76 L C 2.345 179.212 176.870 -0.004 0.000 1.105 76 L CA 0.883 55.721 54.840 -0.004 0.000 0.775 76 L CB -0.436 41.620 42.059 -0.004 0.000 0.913 76 L HN 0.135 nan 8.230 nan 0.000 0.440 77 R N 0.425 120.923 120.500 -0.004 0.000 2.276 77 R HA -0.031 4.313 4.340 0.005 0.000 0.203 77 R C 1.439 177.738 176.300 -0.003 0.000 1.017 77 R CA 0.642 56.740 56.100 -0.003 0.000 1.010 77 R CB 0.057 30.355 30.300 -0.004 0.000 0.900 77 R HN 0.545 nan 8.270 nan 0.000 0.469 78 E N -0.766 119.432 120.200 -0.003 0.000 2.413 78 E HA -0.012 4.341 4.350 0.005 0.000 0.203 78 E C 0.594 177.192 176.600 -0.003 0.000 0.957 78 E CA 0.040 56.438 56.400 -0.003 0.000 0.950 78 E CB 0.309 30.007 29.700 -0.003 0.000 0.957 78 E HN 0.122 nan 8.360 nan 0.000 0.497 79 D N 0.762 121.160 120.400 -0.003 0.000 2.224 79 D HA -0.072 4.571 4.640 0.005 0.000 0.205 79 D C 1.711 178.010 176.300 -0.003 0.000 0.965 79 D CA 0.614 54.612 54.000 -0.003 0.000 0.852 79 D CB 0.274 41.072 40.800 -0.003 0.000 0.947 79 D HN 0.045 nan 8.370 nan 0.000 0.494 80 I N 0.717 121.286 120.570 -0.003 0.000 2.141 80 I HA -0.120 4.053 4.170 0.005 0.000 0.236 80 I C 2.383 178.499 176.117 -0.002 0.000 1.071 80 I CA 0.865 62.163 61.300 -0.002 0.000 1.345 80 I CB -1.363 36.635 38.000 -0.002 0.000 1.066 80 I HN -0.062 nan 8.210 nan 0.000 0.406 81 A N 0.476 123.295 122.820 -0.002 0.000 2.076 81 A HA -0.247 4.076 4.320 0.005 0.000 0.220 81 A C 2.384 179.966 177.584 -0.002 0.000 1.160 81 A CA 1.802 53.838 52.037 -0.002 0.000 0.653 81 A CB -0.526 18.473 19.000 -0.002 0.000 0.801 81 A HN 0.455 nan 8.150 nan 0.000 0.455 82 K N -0.131 120.268 120.400 -0.002 0.000 1.992 82 K HA -0.053 4.270 4.320 0.005 0.000 0.210 82 K C 1.459 178.058 176.600 -0.002 0.000 1.036 82 K CA 1.136 57.422 56.287 -0.002 0.000 0.946 82 K CB -0.219 32.280 32.500 -0.002 0.000 0.742 82 K HN 0.436 nan 8.250 nan 0.000 0.442 83 E N 0.356 120.554 120.200 -0.002 0.000 2.533 83 E HA -0.099 4.254 4.350 0.005 0.000 0.201 83 E C 0.679 177.277 176.600 -0.002 0.000 1.097 83 E CA 0.397 56.796 56.400 -0.002 0.000 0.887 83 E CB -0.071 29.628 29.700 -0.002 0.000 0.855 83 E HN 0.381 nan 8.360 nan 0.000 0.540 84 N N -0.134 118.565 118.700 -0.002 0.000 2.257 84 N HA -0.033 4.710 4.740 0.005 0.000 0.200 84 N C 1.313 176.823 175.510 -0.002 0.000 1.163 84 N CA -0.015 53.034 53.050 -0.002 0.000 0.891 84 N CB 0.489 38.975 38.487 -0.002 0.000 1.067 84 N HN 0.052 nan 8.380 nan 0.000 0.497 85 E N 0.898 121.097 120.200 -0.002 0.000 2.478 85 E HA 0.075 4.428 4.350 0.005 0.000 0.194 85 E C 1.398 177.997 176.600 -0.001 0.000 1.045 85 E CA 0.179 56.579 56.400 -0.001 0.000 0.868 85 E CB 0.373 30.072 29.700 -0.001 0.000 0.885 85 E HN 0.316 nan 8.360 nan 0.000 0.505 86 L N -0.126 121.096 121.223 -0.001 0.000 2.316 86 L HA 0.143 4.486 4.340 0.005 0.000 0.207 86 L C 1.905 178.774 176.870 -0.001 0.000 1.070 86 L CA 0.015 54.854 54.840 -0.001 0.000 0.820 86 L CB 0.047 42.105 42.059 -0.001 0.000 0.992 86 L HN -0.080 nan 8.230 nan 0.000 0.466 87 R N -0.128 120.371 120.500 -0.002 0.000 2.319 87 R HA 0.089 4.432 4.340 0.005 0.000 0.204 87 R C 1.476 177.775 176.300 -0.002 0.000 0.954 87 R CA 0.392 56.491 56.100 -0.002 0.000 1.066 87 R CB -0.728 29.571 30.300 -0.002 0.000 0.991 87 R HN 0.277 nan 8.270 nan 0.000 0.486 88 T N 0.525 115.078 114.554 -0.002 0.000 2.925 88 T HA 0.031 4.384 4.350 0.005 0.000 0.245 88 T C 1.553 176.253 174.700 -0.001 0.000 1.025 88 T CA 0.438 62.537 62.100 -0.001 0.000 1.149 88 T CB 0.248 69.115 68.868 -0.001 0.000 0.866 88 T HN 0.037 nan 8.240 nan 0.000 0.437 89 K N 2.072 122.472 120.400 -0.001 0.000 2.217 89 K HA 0.244 4.567 4.320 0.005 0.000 0.202 89 K C 2.369 178.969 176.600 -0.001 0.000 1.051 89 K CA 0.920 57.206 56.287 -0.001 0.000 0.952 89 K CB -0.729 31.770 32.500 -0.001 0.000 0.736 89 K HN 0.339 nan 8.250 nan 0.000 0.453 90 A N 1.887 124.706 122.820 -0.001 0.000 1.873 90 A HA -0.134 4.189 4.320 0.005 0.000 0.215 90 A C 1.832 179.415 177.584 -0.002 0.000 1.186 90 A CA 1.205 53.242 52.037 -0.001 0.000 0.616 90 A CB -0.342 18.657 19.000 -0.002 0.000 0.823 90 A HN 0.359 nan 8.150 nan 0.000 0.442 91 E N -0.446 119.753 120.200 -0.002 0.000 2.511 91 E HA -0.063 4.290 4.350 0.005 0.000 0.196 91 E C 1.478 178.077 176.600 -0.002 0.000 1.066 91 E CA 0.398 56.797 56.400 -0.002 0.000 0.871 91 E CB 0.073 29.771 29.700 -0.002 0.000 0.863 91 E HN 0.724 nan 8.360 nan 0.000 0.520 92 E N 0.847 121.046 120.200 -0.002 0.000 2.079 92 E HA -0.058 4.295 4.350 0.005 0.000 0.191 92 E C 1.620 178.219 176.600 -0.001 0.000 0.961 92 E CA 0.279 56.678 56.400 -0.001 0.000 0.823 92 E CB 0.232 29.931 29.700 -0.001 0.000 0.789 92 E HN 0.183 nan 8.360 nan 0.000 0.459 93 E N 0.747 120.946 120.200 -0.001 0.000 2.204 93 E HA -0.146 4.207 4.350 0.005 0.000 0.195 93 E C 1.909 178.508 176.600 -0.001 0.000 0.990 93 E CA 0.641 57.041 56.400 -0.001 0.000 0.821 93 E CB 0.002 29.701 29.700 -0.001 0.000 0.750 93 E HN 0.169 nan 8.360 nan 0.000 0.477 94 A N 1.692 124.511 122.820 -0.002 0.000 1.902 94 A HA -0.231 4.092 4.320 0.005 0.000 0.217 94 A C 2.044 179.627 177.584 -0.002 0.000 1.181 94 A CA 1.631 53.666 52.037 -0.002 0.000 0.623 94 A CB -0.325 18.673 19.000 -0.002 0.000 0.818 94 A HN 0.211 nan 8.150 nan 0.000 0.443 95 D N -0.336 120.063 120.400 -0.002 0.000 2.178 95 D HA -0.164 4.480 4.640 0.005 0.000 0.202 95 D C 1.889 178.188 176.300 -0.002 0.000 0.974 95 D CA 1.394 55.393 54.000 -0.002 0.000 0.841 95 D CB -0.141 40.657 40.800 -0.002 0.000 0.953 95 D HN 0.544 nan 8.370 nan 0.000 0.478 96 K N -0.094 120.305 120.400 -0.001 0.000 2.148 96 K HA -0.141 4.182 4.320 0.005 0.000 0.204 96 K C 2.285 178.885 176.600 -0.001 0.000 1.050 96 K CA 0.475 56.761 56.287 -0.001 0.000 0.942 96 K CB -0.063 32.437 32.500 -0.000 0.000 0.724 96 K HN 0.079 nan 8.250 nan 0.000 0.446 97 L N 1.646 122.869 121.223 -0.001 0.000 2.044 97 L HA -0.071 4.272 4.340 0.005 0.000 0.205 97 L C 1.317 178.186 176.870 -0.001 0.000 1.075 97 L CA 1.793 56.633 54.840 -0.001 0.000 0.747 97 L CB -0.547 41.511 42.059 -0.001 0.000 0.903 97 L HN 0.202 nan 8.230 nan 0.000 0.435 98 N N -1.077 117.622 118.700 -0.002 0.000 2.571 98 N HA -0.160 4.584 4.740 0.005 0.000 0.189 98 N C 1.243 176.751 175.510 -0.004 0.000 1.154 98 N CA 0.212 53.259 53.050 -0.004 0.000 0.907 98 N CB 0.200 38.684 38.487 -0.005 0.000 0.977 98 N HN 0.182 nan 8.380 nan 0.000 0.449 99 K N 1.223 121.622 120.400 -0.002 0.000 2.244 99 K HA 0.106 4.429 4.320 0.005 0.000 0.200 99 K C 1.374 177.974 176.600 -0.000 0.000 1.052 99 K CA 0.628 56.914 56.287 -0.002 0.000 0.980 99 K CB 0.360 32.859 32.500 -0.002 0.000 0.838 99 K HN 0.085 nan 8.250 nan 0.000 0.481 100 E N -0.240 119.960 120.200 0.001 0.000 2.347 100 E HA -0.083 4.271 4.350 0.005 0.000 0.196 100 E C 1.409 178.012 176.600 0.004 0.000 1.008 100 E CA 0.751 57.152 56.400 0.003 0.000 0.852 100 E CB 0.323 30.024 29.700 0.003 0.000 0.783 100 E HN 0.031 nan 8.360 nan 0.000 0.505 101 V N 0.985 120.900 119.914 0.002 0.000 2.403 101 V HA -0.162 3.961 4.120 0.005 0.000 0.239 101 V C 2.321 178.415 176.094 0.001 0.000 1.041 101 V CA 1.323 63.625 62.300 0.002 0.000 1.051 101 V CB -0.351 31.472 31.823 0.000 0.000 0.704 101 V HN 0.219 nan 8.190 nan 0.000 0.472 102 E N 0.281 120.479 120.200 -0.004 0.000 2.253 102 E HA -0.328 4.025 4.350 0.005 0.000 0.202 102 E C 1.149 177.746 176.600 -0.006 0.000 1.014 102 E CA 1.941 58.336 56.400 -0.009 0.000 0.823 102 E CB -0.061 29.633 29.700 -0.011 0.000 0.736 102 E HN 0.615 nan 8.360 nan 0.000 0.478 103 D N -0.366 120.035 120.400 0.001 0.000 2.398 103 D HA 0.009 4.652 4.640 0.005 0.000 0.210 103 D C 1.510 177.819 176.300 0.015 0.000 1.094 103 D CA -0.100 53.904 54.000 0.008 0.000 0.839 103 D CB 0.491 41.295 40.800 0.007 0.000 0.963 103 D HN 0.207 nan 8.370 nan 0.000 0.506 104 L N 1.237 122.469 121.223 0.015 0.000 2.022 104 L HA -0.086 4.257 4.340 0.005 0.000 0.204 104 L C 2.562 179.451 176.870 0.033 0.000 1.076 104 L CA 2.030 56.882 54.840 0.020 0.000 0.749 104 L CB -1.133 40.935 42.059 0.016 0.000 0.903 104 L HN -0.003 nan 8.230 nan 0.000 0.439 105 T N -2.072 112.501 114.554 0.032 0.000 2.708 105 T HA -0.174 4.179 4.350 0.005 0.000 0.266 105 T C 1.960 176.702 174.700 0.071 0.000 1.037 105 T CA 1.420 63.549 62.100 0.049 0.000 1.146 105 T CB -1.168 67.715 68.868 0.026 0.000 0.865 105 T HN 0.390 nan 8.240 nan 0.000 0.435 106 A N 1.072 123.914 122.820 0.036 0.000 1.958 106 A HA -0.135 4.189 4.320 0.005 0.000 0.221 106 A C 2.706 180.349 177.584 0.097 0.000 1.178 106 A CA 2.528 54.589 52.037 0.041 0.000 0.642 106 A CB -1.343 17.665 19.000 0.013 0.000 0.816 106 A HN 0.584 nan 8.150 nan 0.000 0.453 107 S N -1.453 114.291 115.700 0.074 0.000 2.388 107 S HA -0.009 4.465 4.470 0.005 0.000 0.223 107 S C 1.829 176.477 174.600 0.082 0.000 1.034 107 S CA 0.884 59.126 58.200 0.071 0.000 0.963 107 S CB -0.399 62.826 63.200 0.042 0.000 0.827 107 S HN 0.489 nan 8.310 nan 0.000 0.481 108 L N 1.369 122.642 121.223 0.083 0.000 1.971 108 L HA -0.049 4.294 4.340 0.005 0.000 0.215 108 L C 1.882 178.815 176.870 0.105 0.000 1.072 108 L CA 2.149 57.034 54.840 0.076 0.000 0.758 108 L CB -1.320 40.784 42.059 0.075 0.000 0.889 108 L HN 0.450 nan 8.230 nan 0.000 0.433 109 F N 0.489 120.438 119.950 -0.002 0.000 2.236 109 F HA -0.267 4.259 4.527 -0.001 0.000 0.302 109 F C 2.215 178.014 175.800 -0.002 0.000 1.073 109 F CA 1.977 59.975 58.000 -0.002 0.000 1.336 109 F CB -0.282 38.717 39.000 -0.002 0.000 1.040 109 F HN 0.459 nan 8.300 nan 0.000 0.507 110 D N -0.394 120.104 120.400 0.163 0.000 2.162 110 D HA -0.139 4.504 4.640 0.005 0.000 0.203 110 D C 1.956 178.244 176.300 -0.020 0.000 0.967 110 D CA 1.221 55.265 54.000 0.073 0.000 0.840 110 D CB -0.114 40.743 40.800 0.097 0.000 0.972 110 D HN 0.228 nan 8.370 nan 0.000 0.482 111 E N 0.368 120.559 120.200 -0.015 0.000 2.028 111 E HA -0.010 4.343 4.350 0.005 0.000 0.190 111 E C 2.169 178.726 176.600 -0.070 0.000 0.984 111 E CA 1.062 57.444 56.400 -0.031 0.000 0.800 111 E CB -0.689 29.003 29.700 -0.012 0.000 0.758 111 E HN 0.347 nan 8.360 nan 0.000 0.448 112 A N 1.637 124.399 122.820 -0.096 0.000 1.940 112 A HA -0.227 4.097 4.320 0.005 0.000 0.219 112 A C 2.044 179.509 177.584 -0.199 0.000 1.176 112 A CA 1.891 53.848 52.037 -0.133 0.000 0.631 112 A CB -0.639 18.277 19.000 -0.140 0.000 0.814 112 A HN 0.159 nan 8.150 nan 0.000 0.446 113 N N 0.023 118.546 118.700 -0.296 0.000 2.244 113 N HA -0.141 4.602 4.740 0.005 0.000 0.183 113 N C 1.491 176.906 175.510 -0.158 0.000 1.016 113 N CA 1.368 54.233 53.050 -0.308 0.000 0.866 113 N CB -0.420 37.809 38.487 -0.431 0.000 0.980 113 N HN 0.567 nan 8.380 nan 0.000 0.430 114 N N -0.279 118.354 118.700 -0.112 0.000 2.512 114 N HA -0.042 4.701 4.740 0.005 0.000 0.183 114 N C 1.277 176.751 175.510 -0.060 0.000 1.073 114 N CA 0.309 53.321 53.050 -0.064 0.000 0.911 114 N CB 0.014 38.476 38.487 -0.042 0.000 0.964 114 N HN 0.234 nan 8.380 nan 0.000 0.447 115 L N -0.680 120.499 121.223 -0.075 0.000 2.185 115 L HA 0.206 4.549 4.340 0.005 0.000 0.198 115 L C 1.795 178.623 176.870 -0.070 0.000 1.079 115 L CA 0.915 55.716 54.840 -0.064 0.000 0.780 115 L CB -0.774 41.247 42.059 -0.063 0.000 0.955 115 L HN -0.083 nan 8.230 nan 0.000 0.462 116 V N 0.914 120.775 119.914 -0.088 0.000 2.794 116 V HA -0.301 3.823 4.120 0.005 0.000 0.260 116 V C 2.623 178.670 176.094 -0.078 0.000 1.103 116 V CA 1.543 63.790 62.300 -0.088 0.000 1.125 116 V CB -1.420 30.342 31.823 -0.102 0.000 0.702 116 V HN 0.602 nan 8.190 nan 0.000 0.494 117 A N -0.942 121.837 122.820 -0.068 0.000 1.984 117 A HA -0.117 4.206 4.320 0.005 0.000 0.214 117 A C 2.162 179.723 177.584 -0.038 0.000 1.173 117 A CA 1.220 53.230 52.037 -0.046 0.000 0.673 117 A CB -0.261 18.717 19.000 -0.037 0.000 0.830 117 A HN 0.520 nan 8.150 nan 0.000 0.453 118 D N 0.201 120.576 120.400 -0.042 0.000 2.146 118 D HA 0.024 4.667 4.640 0.005 0.000 0.209 118 D C 2.194 178.466 176.300 -0.046 0.000 0.973 118 D CA 1.313 55.293 54.000 -0.033 0.000 0.860 118 D CB -0.132 40.650 40.800 -0.030 0.000 1.015 118 D HN 0.234 nan 8.370 nan 0.000 0.465 119 A N 1.208 123.992 122.820 -0.060 0.000 1.948 119 A HA -0.191 4.132 4.320 0.005 0.000 0.220 119 A C 1.675 179.191 177.584 -0.113 0.000 1.177 119 A CA 1.070 53.062 52.037 -0.075 0.000 0.636 119 A CB -0.529 18.424 19.000 -0.077 0.000 0.815 119 A HN 0.239 nan 8.150 nan 0.000 0.449 123 K N 1.384 121.730 120.400 -0.090 0.000 1.987 123 K HA -0.153 4.170 4.320 0.005 0.000 0.216 123 K C 1.689 178.266 176.600 -0.038 0.000 1.051 123 K CA 1.881 58.091 56.287 -0.128 0.000 0.942 123 K CB -0.192 32.131 32.500 -0.293 0.000 0.722 123 K HN 0.121 nan 8.250 nan 0.000 0.444 124 Y N 0.392 120.688 120.300 -0.007 0.000 2.034 124 Y HA -0.292 4.261 4.550 0.006 0.000 0.269 124 Y C 2.625 178.522 175.900 -0.005 0.000 1.125 124 Y CA 0.828 58.925 58.100 -0.006 0.000 1.097 124 Y CB -0.586 37.870 38.460 -0.006 0.000 0.978 124 Y HN 0.305 nan 8.280 nan 0.000 0.480 125 A N 0.528 123.459 122.820 0.185 0.000 1.954 125 A HA -0.277 4.046 4.320 0.005 0.000 0.222 125 A C 2.066 179.686 177.584 0.061 0.000 1.199 125 A CA 2.411 54.505 52.037 0.093 0.000 0.657 125 A CB -0.961 18.079 19.000 0.067 0.000 0.823 125 A HN 0.495 nan 8.150 nan 0.000 0.463 126 I N 0.347 120.947 120.570 0.050 0.000 2.286 126 I HA -0.195 3.978 4.170 0.005 0.000 0.245 126 I C 2.476 178.613 176.117 0.034 0.000 1.104 126 I CA 1.731 63.049 61.300 0.030 0.000 1.397 126 I CB -1.604 36.404 38.000 0.013 0.000 1.072 126 I HN 0.737 nan 8.210 nan 0.000 0.417 127 E N 0.981 121.210 120.200 0.048 0.000 2.409 127 E HA -0.138 4.215 4.350 0.005 0.000 0.198 127 E C 2.111 178.740 176.600 0.047 0.000 1.024 127 E CA 0.810 57.238 56.400 0.047 0.000 0.861 127 E CB -0.349 29.389 29.700 0.062 0.000 0.788 127 E HN 0.450 nan 8.360 nan 0.000 0.521 128 I N 1.122 121.723 120.570 0.052 0.000 2.546 128 I HA -0.185 3.988 4.170 0.005 0.000 0.255 128 I C 2.169 178.300 176.117 0.023 0.000 1.163 128 I CA 0.671 61.992 61.300 0.035 0.000 1.457 128 I CB -0.072 37.948 38.000 0.033 0.000 1.092 128 I HN 0.205 nan 8.210 nan 0.000 0.434 129 L N 0.054 121.291 121.223 0.023 0.000 2.141 129 L HA -0.174 4.169 4.340 0.005 0.000 0.209 129 L C 1.847 178.725 176.870 0.013 0.000 1.094 129 L CA 1.576 56.425 54.840 0.015 0.000 0.763 129 L CB -0.867 41.200 42.059 0.014 0.000 0.908 129 L HN 0.349 nan 8.230 nan 0.000 0.437 130 N N 0.088 118.798 118.700 0.016 0.000 2.354 130 N HA -0.151 4.592 4.740 0.005 0.000 0.179 130 N C 1.839 177.356 175.510 0.012 0.000 1.021 130 N CA 0.421 53.479 53.050 0.013 0.000 0.887 130 N CB 0.107 38.602 38.487 0.014 0.000 0.974 130 N HN 0.312 nan 8.380 nan 0.000 0.437 131 K N 1.804 122.213 120.400 0.014 0.000 2.025 131 K HA -0.056 4.267 4.320 0.005 0.000 0.207 131 K C 2.067 178.672 176.600 0.007 0.000 1.049 131 K CA 0.731 57.025 56.287 0.011 0.000 0.933 131 K CB 0.123 32.630 32.500 0.012 0.000 0.714 131 K HN -0.049 nan 8.250 nan 0.000 0.438 132 R N 1.058 121.562 120.500 0.007 0.000 2.339 132 R HA -0.062 4.281 4.340 0.005 0.000 0.199 132 R C 1.510 177.813 176.300 0.005 0.000 1.018 132 R CA 0.521 56.624 56.100 0.005 0.000 1.036 132 R CB -0.098 30.205 30.300 0.004 0.000 0.899 132 R HN 0.252 nan 8.270 nan 0.000 0.473 133 L N -0.322 120.904 121.223 0.006 0.000 2.357 133 L HA 0.131 4.474 4.340 0.005 0.000 0.211 133 L C 1.823 178.696 176.870 0.004 0.000 1.075 133 L CA 1.340 56.183 54.840 0.005 0.000 0.830 133 L CB -0.084 41.978 42.059 0.006 0.000 0.996 133 L HN -0.031 nan 8.230 nan 0.000 0.467 134 T N -0.448 114.110 114.554 0.005 0.000 2.770 134 T HA -0.112 4.241 4.350 0.005 0.000 0.263 134 T C 1.332 176.034 174.700 0.003 0.000 1.039 134 T CA 1.429 63.532 62.100 0.004 0.000 1.142 134 T CB -0.111 68.760 68.868 0.005 0.000 0.868 134 T HN 0.375 nan 8.240 nan 0.000 0.435 135 E N 0.889 121.091 120.200 0.003 0.000 2.511 135 E HA -0.041 4.312 4.350 0.005 0.000 0.196 135 E C 1.854 178.455 176.600 0.002 0.000 1.066 135 E CA 0.179 56.580 56.400 0.002 0.000 0.871 135 E CB 0.014 29.715 29.700 0.002 0.000 0.863 135 E HN 0.329 nan 8.360 nan 0.000 0.520 136 Q N 0.362 120.163 119.800 0.002 0.000 2.408 136 Q HA 0.074 4.418 4.340 0.005 0.000 0.205 136 Q C 1.409 177.411 176.000 0.002 0.000 0.919 136 Q CA 0.593 56.397 55.803 0.002 0.000 0.932 136 Q CB 0.442 29.181 28.738 0.002 0.000 1.058 136 Q HN 0.271 nan 8.270 nan 0.000 0.517 137 L N -1.282 119.942 121.223 0.002 0.000 2.642 137 L HA 0.277 4.620 4.340 0.005 0.000 0.233 137 L C 1.984 178.854 176.870 0.001 0.000 1.077 137 L CA -0.000 54.841 54.840 0.002 0.000 0.879 137 L CB -0.070 41.990 42.059 0.002 0.000 1.151 137 L HN 0.092 nan 8.230 nan 0.000 0.495 138 R N 1.160 121.661 120.500 0.001 0.000 2.120 138 R HA -0.135 4.208 4.340 0.005 0.000 0.234 138 R C 0.855 177.155 176.300 0.001 0.000 1.123 138 R CA 1.176 57.276 56.100 0.001 0.000 0.975 138 R CB 0.059 30.360 30.300 0.001 0.000 0.866 138 R HN 0.441 nan 8.270 nan 0.000 0.446 139 E N -0.436 119.765 120.200 0.001 0.000 2.394 139 E HA 0.024 4.377 4.350 0.005 0.000 0.191 139 E C 0.694 177.295 176.600 0.001 0.000 1.044 139 E CA 0.060 56.460 56.400 0.001 0.000 0.939 139 E CB 0.568 30.268 29.700 0.001 0.000 1.089 139 E HN 0.077 nan 8.360 nan 0.000 0.456 140 K N 0.575 120.975 120.400 0.001 0.000 2.438 140 K HA 0.070 4.393 4.320 0.005 0.000 0.206 140 K C -0.273 176.327 176.600 0.001 0.000 1.081 140 K CA -0.028 56.260 56.287 0.001 0.000 1.053 140 K CB 0.733 33.234 32.500 0.001 0.000 0.908 140 K HN 0.044 nan 8.250 nan 0.000 0.556 144 L N -0.838 120.385 121.223 0.000 0.000 2.731 144 L HA 0.250 4.593 4.340 0.005 0.000 0.240 144 L C 1.205 178.075 176.870 0.000 0.000 1.120 144 L CA 0.149 54.990 54.840 0.000 0.000 0.913 144 L CB 0.403 42.462 42.059 0.000 0.000 1.213 144 L HN 0.128 nan 8.230 nan 0.000 0.515 145 D N -0.645 119.756 120.400 0.000 0.000 2.366 145 D HA -0.057 4.586 4.640 0.005 0.000 0.205 145 D C 1.954 178.254 176.300 0.000 0.000 1.022 145 D CA 0.838 54.838 54.000 0.000 0.000 0.868 145 D CB 0.798 41.598 40.800 0.000 0.000 0.953 145 D HN 0.031 nan 8.370 nan 0.000 0.514 146 T N -0.131 114.423 114.554 0.000 0.000 3.043 146 T HA 0.066 4.420 4.350 0.005 0.000 0.263 146 T C 1.862 176.562 174.700 0.000 0.000 1.094 146 T CA 0.272 62.372 62.100 0.000 0.000 1.127 146 T CB 0.132 69.001 68.868 0.000 0.000 0.905 146 T HN 0.048 nan 8.240 nan 0.000 0.490 147 L N 0.590 121.813 121.223 0.000 0.000 2.591 147 L HA 0.179 4.522 4.340 0.005 0.000 0.228 147 L C 2.190 179.060 176.870 0.000 0.000 1.133 147 L CA 0.564 55.404 54.840 0.000 0.000 0.880 147 L CB 0.094 42.153 42.059 0.000 0.000 1.033 147 L HN 0.224 nan 8.230 nan 0.000 0.450 148 T N -0.761 113.793 114.554 0.000 0.000 3.015 148 T HA 0.045 4.398 4.350 0.005 0.000 0.250 148 T C 1.463 176.163 174.700 0.000 0.000 1.057 148 T CA 0.154 62.254 62.100 0.000 0.000 1.066 148 T CB 0.356 69.224 68.868 0.000 0.000 0.959 148 T HN 0.065 nan 8.240 nan 0.000 0.488 149 L N 0.942 122.165 121.223 0.000 0.000 2.558 149 L HA 0.331 4.674 4.340 0.005 0.000 0.225 149 L C 1.589 178.459 176.870 0.000 0.000 1.128 149 L CA 1.269 56.109 54.840 0.000 0.000 0.868 149 L CB -0.186 41.873 42.059 0.000 0.000 1.006 149 L HN 0.084 nan 8.230 nan 0.000 0.454 150 Q N -1.157 118.643 119.800 0.000 0.000 2.198 150 Q HA 0.294 4.637 4.340 0.005 0.000 0.209 150 Q C 0.666 176.666 176.000 0.000 0.000 0.848 150 Q CA 0.075 55.879 55.803 0.000 0.000 0.974 150 Q CB 0.705 29.443 28.738 0.000 0.000 1.115 150 Q HN 0.472 nan 8.270 nan 0.000 0.494 151 L N -1.172 120.051 121.223 0.000 0.000 3.360 151 L HA 0.231 4.574 4.340 0.005 0.000 0.303 151 L C 1.282 178.152 176.870 0.000 0.000 1.218 151 L CA 0.155 54.995 54.840 0.000 0.000 1.059 151 L CB 0.581 42.640 42.059 0.000 0.000 1.468 151 L HN -0.080 nan 8.230 nan 0.000 0.614 152 K N 0.216 120.616 120.400 0.000 0.000 2.374 152 K HA 0.124 4.448 4.320 0.005 0.000 0.202 152 K C 1.200 177.800 176.600 0.000 0.000 1.040 152 K CA 0.107 56.394 56.287 0.000 0.000 1.085 152 K CB 0.551 33.051 32.500 0.000 0.000 0.873 152 K HN 0.113 nan 8.250 nan 0.000 0.539 153 N N 0.187 118.887 118.700 0.000 0.000 2.419 153 N HA 0.002 4.745 4.740 0.005 0.000 0.216 153 N C 0.375 175.885 175.510 -0.000 0.000 1.118 153 N CA -0.017 53.033 53.050 -0.000 0.000 0.850 153 N CB 0.370 38.857 38.487 -0.000 0.000 1.292 153 N HN 0.089 nan 8.380 nan 0.000 0.467 154 L N 0.000 121.223 121.223 0.000 0.000 2.949 154 L HA 0.000 4.343 4.340 0.005 0.000 0.249 154 L CA 0.000 54.840 54.840 0.000 0.000 0.813 154 L CB 0.000 42.059 42.059 0.000 0.000 0.961 154 L HN 0.000 nan 8.230 nan 0.000 0.502