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 1fzf_1_F DATA FIRST_RESID 109 DATA SEQUENCE YLQEIYNSNN QKIVNLKEKV AQLEAQCQEP CKDTVQIHDI TGKDcQDIAN DATA SEQUENCE KGAKQSGLYF IKPLKANQQF LVYcEIDGSG NGWTVFQKRL DGSVDFKKNW DATA SEQUENCE IQYKEGFGHL SPTGTTEFWL GNEKIHLIST QSAIPYALRV ELEDWNGRTS DATA SEQUENCE TADYAMFKVG PEADKYRLTY AYFAGGDAGD AFDGFDFGDD PSDKFFTSHN DATA SEQUENCE GMQFSTWDND NDKFEGNcAE QDGSGWWMNK cHAGHLNGVY YQGGTYSKAS DATA SEQUENCE TPNGYDNGII WATWKTRWYS MKKTTMKIIP FNRLT 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 109 Y HA 0.000 nan 4.550 nan 0.000 0.201 109 Y C 0.000 175.909 175.900 0.015 0.000 1.272 109 Y CA 0.000 58.109 58.100 0.015 0.000 1.940 109 Y CB 0.000 38.467 38.460 0.011 0.000 1.050 110 L N 1.530 122.870 121.223 0.196 0.000 1.886 110 L HA -0.155 4.185 4.340 0.000 0.000 0.226 110 L C 2.124 179.031 176.870 0.062 0.000 1.091 110 L CA 2.517 57.398 54.840 0.068 0.000 0.799 110 L CB -1.136 40.932 42.059 0.014 0.000 0.889 110 L HN 0.676 nan 8.230 nan 0.000 0.429 111 Q N -0.095 119.739 119.800 0.058 0.000 2.280 111 Q HA 0.032 4.372 4.340 0.000 0.000 0.202 111 Q C 1.236 177.314 176.000 0.130 0.000 0.903 111 Q CA 0.427 56.265 55.803 0.058 0.000 0.948 111 Q CB -0.064 28.691 28.738 0.028 0.000 1.058 111 Q HN 0.640 nan 8.270 nan 0.000 0.493 112 E N 0.634 120.912 120.200 0.130 0.000 2.004 112 E HA -0.066 4.284 4.350 0.000 0.000 0.192 112 E C 1.578 178.242 176.600 0.107 0.000 0.987 112 E CA 0.888 57.355 56.400 0.112 0.000 0.822 112 E CB -0.026 29.731 29.700 0.096 0.000 0.779 112 E HN 0.200 nan 8.360 nan 0.000 0.458 113 I N 0.901 121.531 120.570 0.100 0.000 2.335 113 I HA -0.273 3.897 4.170 0.000 0.000 0.251 113 I C 2.215 178.397 176.117 0.108 0.000 1.129 113 I CA 1.150 62.497 61.300 0.079 0.000 1.402 113 I CB -0.541 37.498 38.000 0.065 0.000 1.069 113 I HN 0.194 nan 8.210 nan 0.000 0.424 114 Y N 1.812 122.123 120.300 0.018 0.000 2.070 114 Y HA -0.307 4.243 4.550 0.000 0.000 0.280 114 Y C 2.374 178.280 175.900 0.011 0.000 1.148 114 Y CA 1.998 60.107 58.100 0.015 0.000 1.125 114 Y CB -0.429 38.041 38.460 0.017 0.000 0.975 114 Y HN 0.212 nan 8.280 nan 0.000 0.492 115 N N -0.254 118.519 118.700 0.123 0.000 2.459 115 N HA -0.140 4.600 4.740 0.000 0.000 0.181 115 N C 2.042 177.535 175.510 -0.029 0.000 1.046 115 N CA 0.996 54.050 53.050 0.007 0.000 0.904 115 N CB -0.317 38.227 38.487 0.094 0.000 0.964 115 N HN 0.420 nan 8.380 nan 0.000 0.444 116 S N 2.513 118.209 115.700 -0.006 0.000 2.380 116 S HA -0.160 4.310 4.470 0.000 0.000 0.217 116 S C 1.648 176.222 174.600 -0.042 0.000 1.036 116 S CA 1.607 59.798 58.200 -0.015 0.000 1.050 116 S CB -0.474 62.725 63.200 -0.002 0.000 1.016 116 S HN 0.564 nan 8.310 nan 0.000 0.419 117 N N 0.941 119.606 118.700 -0.058 0.000 2.309 117 N HA -0.175 4.565 4.740 0.000 0.000 0.182 117 N C 1.717 177.164 175.510 -0.104 0.000 1.018 117 N CA 1.435 54.443 53.050 -0.071 0.000 0.876 117 N CB -0.710 37.738 38.487 -0.065 0.000 0.972 117 N HN 0.539 nan 8.380 nan 0.000 0.434 118 N N 1.042 119.644 118.700 -0.164 0.000 2.166 118 N HA -0.201 4.539 4.740 0.000 0.000 0.186 118 N C 1.826 177.271 175.510 -0.110 0.000 1.019 118 N CA 1.105 54.038 53.050 -0.196 0.000 0.856 118 N CB -0.063 38.225 38.487 -0.331 0.000 0.993 118 N HN 0.163 nan 8.380 nan 0.000 0.426 119 Q N 0.120 119.874 119.800 -0.076 0.000 2.245 119 Q HA 0.096 4.436 4.340 0.000 0.000 0.201 119 Q C 1.400 177.377 176.000 -0.040 0.000 0.955 119 Q CA 0.979 56.755 55.803 -0.046 0.000 0.870 119 Q CB 0.127 28.848 28.738 -0.028 0.000 0.945 119 Q HN 0.195 nan 8.270 nan 0.000 0.461 120 K N -0.029 120.344 120.400 -0.044 0.000 2.155 120 K HA -0.026 4.294 4.320 0.000 0.000 0.203 120 K C 1.930 178.508 176.600 -0.036 0.000 1.052 120 K CA 0.712 56.977 56.287 -0.036 0.000 0.948 120 K CB -0.150 32.329 32.500 -0.035 0.000 0.728 120 K HN 0.327 nan 8.250 nan 0.000 0.448 121 I N 0.730 121.271 120.570 -0.047 0.000 2.099 121 I HA -0.292 3.878 4.170 0.000 0.000 0.239 121 I C 2.251 178.348 176.117 -0.033 0.000 1.066 121 I CA 1.129 62.403 61.300 -0.043 0.000 1.324 121 I CB -0.484 37.482 38.000 -0.057 0.000 1.037 121 I HN -0.159 nan 8.210 nan 0.000 0.401 122 V N 1.144 121.038 119.914 -0.033 0.000 2.317 122 V HA -0.359 3.761 4.120 0.000 0.000 0.251 122 V C 1.929 178.011 176.094 -0.019 0.000 1.065 122 V CA 2.603 64.889 62.300 -0.024 0.000 1.049 122 V CB -1.148 30.663 31.823 -0.021 0.000 0.651 122 V HN 0.485 nan 8.190 nan 0.000 0.450 123 N N -0.420 118.269 118.700 -0.019 0.000 2.244 123 N HA -0.124 4.616 4.740 0.000 0.000 0.183 123 N C 1.651 177.152 175.510 -0.015 0.000 1.016 123 N CA 0.809 53.849 53.050 -0.015 0.000 0.866 123 N CB -0.150 38.328 38.487 -0.015 0.000 0.980 123 N HN 0.331 nan 8.380 nan 0.000 0.430 124 L N 1.772 122.985 121.223 -0.018 0.000 2.056 124 L HA -0.064 4.276 4.340 0.000 0.000 0.207 124 L C 1.515 178.377 176.870 -0.014 0.000 1.078 124 L CA 1.724 56.554 54.840 -0.016 0.000 0.749 124 L CB -0.370 41.678 42.059 -0.019 0.000 0.901 124 L HN -0.012 nan 8.230 nan 0.000 0.433 125 K N -0.589 119.802 120.400 -0.015 0.000 2.280 125 K HA -0.144 4.176 4.320 0.000 0.000 0.202 125 K C 1.749 178.343 176.600 -0.011 0.000 1.047 125 K CA 1.044 57.323 56.287 -0.013 0.000 0.942 125 K CB 0.007 32.499 32.500 -0.014 0.000 0.739 125 K HN 0.368 nan 8.250 nan 0.000 0.457 126 E N 0.882 121.076 120.200 -0.011 0.000 2.112 126 E HA -0.084 4.266 4.350 0.000 0.000 0.190 126 E C 1.666 178.261 176.600 -0.008 0.000 0.979 126 E CA 0.936 57.330 56.400 -0.009 0.000 0.814 126 E CB 0.052 29.747 29.700 -0.009 0.000 0.762 126 E HN 0.275 nan 8.360 nan 0.000 0.460 127 K N 0.686 121.081 120.400 -0.009 0.000 2.057 127 K HA -0.059 4.261 4.320 0.000 0.000 0.207 127 K C 2.254 178.849 176.600 -0.008 0.000 1.049 127 K CA 1.015 57.297 56.287 -0.008 0.000 0.931 127 K CB -0.171 32.324 32.500 -0.009 0.000 0.714 127 K HN -0.076 nan 8.250 nan 0.000 0.440 128 V N 1.721 121.630 119.914 -0.008 0.000 2.255 128 V HA -0.319 3.801 4.120 0.000 0.000 0.247 128 V C 2.437 178.527 176.094 -0.007 0.000 1.051 128 V CA 2.158 64.453 62.300 -0.008 0.000 1.018 128 V CB -0.823 30.996 31.823 -0.008 0.000 0.641 128 V HN 0.391 nan 8.190 nan 0.000 0.445 129 A N -0.766 122.050 122.820 -0.007 0.000 1.873 129 A HA -0.348 3.972 4.320 0.000 0.000 0.218 129 A C 2.160 179.741 177.584 -0.005 0.000 1.193 129 A CA 2.347 54.381 52.037 -0.006 0.000 0.629 129 A CB -0.651 18.346 19.000 -0.006 0.000 0.826 129 A HN 0.658 nan 8.150 nan 0.000 0.447 130 Q N -1.272 118.525 119.800 -0.006 0.000 2.135 130 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 130 Q C 2.088 178.085 176.000 -0.005 0.000 0.981 130 Q CA 1.446 57.246 55.803 -0.005 0.000 0.856 130 Q CB -0.353 28.382 28.738 -0.006 0.000 0.902 130 Q HN 0.616 nan 8.270 nan 0.000 0.425 131 L N 1.005 122.224 121.223 -0.006 0.000 2.027 131 L HA -0.164 4.176 4.340 0.000 0.000 0.206 131 L C 2.183 179.050 176.870 -0.005 0.000 1.074 131 L CA 1.900 56.737 54.840 -0.006 0.000 0.745 131 L CB -0.488 41.567 42.059 -0.006 0.000 0.898 131 L HN 0.159 nan 8.230 nan 0.000 0.433 132 E N -0.562 119.635 120.200 -0.005 0.000 2.114 132 E HA -0.305 4.045 4.350 0.000 0.000 0.199 132 E C 2.055 178.652 176.600 -0.005 0.000 1.008 132 E CA 1.406 57.804 56.400 -0.005 0.000 0.810 132 E CB -0.204 29.494 29.700 -0.005 0.000 0.739 132 E HN 0.650 nan 8.360 nan 0.000 0.456 133 A N 0.524 123.342 122.820 -0.005 0.000 1.933 133 A HA -0.218 4.103 4.320 0.000 0.000 0.218 133 A C 1.993 179.574 177.584 -0.005 0.000 1.175 133 A CA 1.464 53.498 52.037 -0.005 0.000 0.628 133 A CB -0.411 18.586 19.000 -0.004 0.000 0.814 133 A HN 0.324 nan 8.150 nan 0.000 0.444 134 Q N -1.492 118.305 119.800 -0.005 0.000 2.436 134 Q HA -0.052 4.288 4.340 0.000 0.000 0.209 134 Q C -0.060 175.937 176.000 -0.005 0.000 0.965 134 Q CA 0.515 56.315 55.803 -0.005 0.000 0.910 134 Q CB -0.150 28.584 28.738 -0.005 0.000 0.980 134 Q HN 0.653 nan 8.270 nan 0.000 0.491 135 C N 1.180 120.477 119.300 -0.005 0.000 2.717 135 C HA 0.328 4.788 4.460 0.000 0.000 0.306 135 C C 0.772 175.759 174.990 -0.005 0.000 1.225 135 C CA -0.696 58.319 59.018 -0.005 0.000 1.658 135 C CB -0.021 27.716 27.740 -0.005 0.000 1.714 135 C HN 0.393 nan 8.230 nan 0.000 0.463 136 Q N -0.136 119.661 119.800 -0.005 0.000 2.360 136 Q HA 0.145 4.485 4.340 0.000 0.000 0.261 136 Q C 0.290 176.287 176.000 -0.005 0.000 0.802 136 Q CA 0.352 56.153 55.803 -0.005 0.000 0.983 136 Q CB 0.472 29.208 28.738 -0.004 0.000 1.211 136 Q HN 0.595 nan 8.270 nan 0.000 0.523 137 E N 3.229 123.426 120.200 -0.006 0.000 2.338 137 E HA 0.245 4.595 4.350 0.000 0.000 0.272 137 E C -1.767 174.829 176.600 -0.007 0.000 1.029 137 E CA -1.269 55.127 56.400 -0.006 0.000 0.872 137 E CB 0.628 30.323 29.700 -0.007 0.000 1.015 137 E HN 0.165 nan 8.360 nan 0.000 0.417 138 P HA 0.176 nan 4.420 nan 0.000 0.275 138 P C -0.245 177.050 177.300 -0.009 0.000 1.266 138 P CA -0.494 62.602 63.100 -0.007 0.000 0.793 138 P CB 0.575 32.271 31.700 -0.007 0.000 1.074 139 C N 0.382 119.677 119.300 -0.009 0.000 2.657 139 C HA 0.115 4.575 4.460 0.000 0.000 0.420 139 C C 1.111 176.093 174.990 -0.013 0.000 1.323 139 C CA -0.289 58.723 59.018 -0.011 0.000 1.894 139 C CB -1.084 26.650 27.740 -0.011 0.000 2.681 139 C HN 0.408 nan 8.230 nan 0.000 0.613 140 K N 2.092 122.483 120.400 -0.015 0.000 2.339 140 K HA 0.133 4.453 4.320 0.000 0.000 0.286 140 K C -0.222 176.366 176.600 -0.021 0.000 1.050 140 K CA 0.043 56.319 56.287 -0.018 0.000 0.956 140 K CB 0.402 32.891 32.500 -0.018 0.000 0.990 140 K HN 0.603 nan 8.250 nan 0.000 0.475 141 D N 2.013 122.398 120.400 -0.024 0.000 2.280 141 D HA 0.002 4.642 4.640 0.000 0.000 0.243 141 D C 1.132 177.411 176.300 -0.035 0.000 1.129 141 D CA -0.224 53.760 54.000 -0.028 0.000 0.848 141 D CB 1.427 42.211 40.800 -0.027 0.000 1.107 141 D HN 0.624 nan 8.370 nan 0.000 0.471 142 T N 0.125 114.659 114.554 -0.033 0.000 2.867 142 T HA -0.090 4.260 4.350 0.000 0.000 0.268 142 T C 1.256 175.928 174.700 -0.045 0.000 1.057 142 T CA 0.696 62.776 62.100 -0.035 0.000 1.136 142 T CB -0.450 68.402 68.868 -0.027 0.000 0.874 142 T HN 0.241 nan 8.240 nan 0.000 0.466 143 V N 0.376 120.262 119.914 -0.047 0.000 2.572 143 V HA 0.500 4.620 4.120 0.000 0.000 0.291 143 V C -0.656 175.387 176.094 -0.086 0.000 1.039 143 V CA -0.800 61.465 62.300 -0.059 0.000 1.055 143 V CB 0.367 32.161 31.823 -0.049 0.000 0.969 143 V HN 0.514 nan 8.190 nan 0.000 0.482 144 Q N 4.396 124.118 119.800 -0.130 0.000 2.389 144 Q HA 0.649 4.989 4.340 0.000 0.000 0.277 144 Q C -1.269 174.560 176.000 -0.286 0.000 1.082 144 Q CA -0.769 54.916 55.803 -0.197 0.000 0.810 144 Q CB 3.176 31.770 28.738 -0.241 0.000 1.374 144 Q HN 0.838 nan 8.270 nan 0.000 0.422 145 I N 2.135 122.542 120.570 -0.273 0.000 2.362 145 I HA 0.281 4.451 4.170 0.000 0.000 0.289 145 I C -0.413 175.503 176.117 -0.335 0.000 0.994 145 I CA -0.705 60.419 61.300 -0.293 0.000 1.158 145 I CB 0.983 38.871 38.000 -0.187 0.000 1.315 145 I HN 0.574 nan 8.210 nan 0.000 0.451 146 H N 4.065 122.892 119.070 -0.404 0.000 2.757 146 H HA 0.034 4.590 4.556 0.000 0.000 0.370 146 H C 0.520 175.775 175.328 -0.120 0.000 1.172 146 H CA 0.097 55.950 56.048 -0.326 0.000 1.426 146 H CB 0.719 30.122 29.762 -0.600 0.000 1.438 146 H HN 0.498 nan 8.280 nan 0.000 0.612 147 D N 0.928 121.385 120.400 0.094 0.000 2.277 147 D HA -0.029 4.611 4.640 0.000 0.000 0.208 147 D C 0.592 176.978 176.300 0.144 0.000 0.962 147 D CA 0.707 54.767 54.000 0.101 0.000 0.865 147 D CB 0.266 41.106 40.800 0.067 0.000 0.939 147 D HN 0.384 nan 8.370 nan 0.000 0.510 148 I N 1.252 121.948 120.570 0.210 0.000 2.696 148 I HA 0.026 4.196 4.170 0.000 0.000 0.284 148 I C 0.717 176.970 176.117 0.227 0.000 1.129 148 I CA 0.341 61.762 61.300 0.201 0.000 1.410 148 I CB 0.909 39.029 38.000 0.199 0.000 1.399 148 I HN -0.236 nan 8.210 nan 0.000 0.579 149 T N 2.684 117.310 114.554 0.120 0.000 2.858 149 T HA 0.852 5.202 4.350 0.000 0.000 0.285 149 T C -0.038 174.672 174.700 0.016 0.000 1.052 149 T CA -0.718 61.434 62.100 0.087 0.000 1.009 149 T CB 2.134 71.037 68.868 0.060 0.000 1.241 149 T HN 0.985 nan 8.240 nan 0.000 0.542 150 G N -0.270 108.522 108.800 -0.014 0.000 2.322 150 G HA2 0.341 4.301 3.960 0.000 0.000 0.295 150 G HA3 0.341 4.301 3.960 0.000 0.000 0.295 150 G C -0.232 174.641 174.900 -0.045 0.000 1.369 150 G CA -0.753 44.325 45.100 -0.037 0.000 0.821 150 G HN 0.515 nan 8.290 nan 0.000 0.536 151 K N -0.489 119.895 120.400 -0.027 0.000 2.097 151 K HA 0.132 4.452 4.320 0.000 0.000 0.205 151 K C 0.470 177.071 176.600 0.001 0.000 1.050 151 K CA 1.950 58.235 56.287 -0.005 0.000 0.938 151 K CB -0.064 32.449 32.500 0.022 0.000 0.718 151 K HN 0.704 nan 8.250 nan 0.000 0.442 152 D N -3.222 117.175 120.400 -0.006 0.000 2.779 152 D HA 0.092 4.732 4.640 0.000 0.000 0.331 152 D C 0.325 176.591 176.300 -0.056 0.000 1.331 152 D CA -0.758 53.245 54.000 0.005 0.000 0.866 152 D CB 0.145 41.021 40.800 0.127 0.000 1.409 152 D HN -0.195 nan 8.370 nan 0.000 0.486 153 c N -0.936 117.630 118.600 -0.057 0.000 2.425 153 c HA -0.087 4.483 4.570 0.000 0.000 0.277 153 c C 2.398 176.390 174.090 -0.163 0.000 1.280 153 c CA 1.398 57.637 56.329 -0.150 0.000 1.744 153 c CB -1.026 41.422 42.510 -0.104 0.000 1.989 153 c HN 0.689 nan 8.230 nan 0.000 0.491 154 Q N 1.825 121.559 119.800 -0.109 0.000 2.050 154 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 154 Q C 1.662 177.588 176.000 -0.123 0.000 0.980 154 Q CA 2.307 58.028 55.803 -0.137 0.000 0.840 154 Q CB -0.742 27.913 28.738 -0.138 0.000 0.898 154 Q HN 0.638 nan 8.270 nan 0.000 0.424 155 D N -0.561 119.783 120.400 -0.093 0.000 2.133 155 D HA -0.174 4.466 4.640 0.000 0.000 0.195 155 D C 1.744 177.984 176.300 -0.099 0.000 0.997 155 D CA 1.578 55.529 54.000 -0.081 0.000 0.840 155 D CB -0.223 40.545 40.800 -0.053 0.000 0.947 155 D HN 0.463 nan 8.370 nan 0.000 0.452 156 I N 0.220 120.704 120.570 -0.143 0.000 2.252 156 I HA -0.229 3.941 4.170 0.000 0.000 0.245 156 I C 2.495 178.507 176.117 -0.174 0.000 1.102 156 I CA 1.015 62.206 61.300 -0.182 0.000 1.385 156 I CB -0.407 37.387 38.000 -0.343 0.000 1.064 156 I HN 0.037 nan 8.210 nan 0.000 0.414 157 A N 1.080 123.787 122.820 -0.189 0.000 1.978 157 A HA -0.216 4.104 4.320 0.000 0.000 0.220 157 A C 1.983 179.506 177.584 -0.102 0.000 1.170 157 A CA 1.862 53.809 52.037 -0.150 0.000 0.636 157 A CB -0.660 18.252 19.000 -0.146 0.000 0.810 157 A HN 0.425 nan 8.150 nan 0.000 0.448 158 N N 0.174 118.816 118.700 -0.096 0.000 2.223 158 N HA -0.097 4.643 4.740 0.000 0.000 0.185 158 N C 1.157 176.633 175.510 -0.056 0.000 1.016 158 N CA 1.200 54.207 53.050 -0.072 0.000 0.863 158 N CB -0.264 38.181 38.487 -0.070 0.000 0.983 158 N HN 0.572 nan 8.380 nan 0.000 0.429 159 K N -0.199 120.166 120.400 -0.058 0.000 2.505 159 K HA 0.168 4.488 4.320 0.000 0.000 0.192 159 K C 0.564 177.147 176.600 -0.028 0.000 1.025 159 K CA 0.334 56.599 56.287 -0.037 0.000 1.086 159 K CB 0.345 32.828 32.500 -0.029 0.000 0.840 159 K HN 0.217 nan 8.250 nan 0.000 0.514 160 G N 1.005 109.781 108.800 -0.039 0.000 2.134 160 G HA2 -0.243 3.717 3.960 0.000 0.000 0.209 160 G HA3 -0.243 3.717 3.960 0.000 0.000 0.209 160 G C 0.088 174.973 174.900 -0.025 0.000 0.993 160 G CA -0.135 44.949 45.100 -0.027 0.000 0.669 160 G HN 0.398 nan 8.290 nan 0.000 0.519 161 A N 0.179 122.967 122.820 -0.053 0.000 2.454 161 A HA 0.630 4.950 4.320 0.000 0.000 0.260 161 A C 0.933 178.479 177.584 -0.062 0.000 1.106 161 A CA 0.299 52.301 52.037 -0.057 0.000 0.780 161 A CB 0.365 19.263 19.000 -0.171 0.000 1.044 161 A HN 0.179 nan 8.150 nan 0.000 0.498 162 K N 2.588 122.970 120.400 -0.030 0.000 2.758 162 K HA 0.169 4.489 4.320 0.000 0.000 0.208 162 K C -0.347 176.241 176.600 -0.019 0.000 1.091 162 K CA -0.019 56.253 56.287 -0.025 0.000 1.059 162 K CB 0.509 33.005 32.500 -0.006 0.000 0.801 162 K HN 0.901 nan 8.250 nan 0.000 0.470 163 Q N -1.216 118.561 119.800 -0.039 0.000 2.403 163 Q HA 0.258 4.598 4.340 0.000 0.000 0.267 163 Q C -1.157 174.819 176.000 -0.040 0.000 0.991 163 Q CA -0.379 55.408 55.803 -0.026 0.000 0.906 163 Q CB 0.642 29.381 28.738 0.002 0.000 1.422 163 Q HN -0.121 nan 8.270 nan 0.000 0.400 164 S N 1.027 116.714 115.700 -0.023 0.000 2.481 164 S HA 0.720 5.191 4.470 0.000 0.000 0.282 164 S C 0.216 174.785 174.600 -0.052 0.000 1.243 164 S CA 0.660 58.806 58.200 -0.090 0.000 1.078 164 S CB 0.423 63.608 63.200 -0.026 0.000 0.916 164 S HN 0.861 nan 8.310 nan 0.000 0.495 165 G N 1.963 110.696 108.800 -0.112 0.000 2.494 165 G HA2 0.440 4.400 3.960 0.000 0.000 0.308 165 G HA3 0.440 4.400 3.960 0.000 0.000 0.308 165 G C -1.620 173.313 174.900 0.055 0.000 1.263 165 G CA -1.003 44.124 45.100 0.045 0.000 0.840 165 G HN 0.557 nan 8.290 nan 0.000 0.479 166 L N 0.495 121.740 121.223 0.037 0.000 2.305 166 L HA 0.618 4.958 4.340 0.000 0.000 0.281 166 L C -0.971 175.765 176.870 -0.224 0.000 1.085 166 L CA -0.424 54.401 54.840 -0.026 0.000 0.813 166 L CB 0.706 42.706 42.059 -0.097 0.000 1.157 166 L HN 0.485 nan 8.230 nan 0.000 0.436 167 Y N 1.467 121.684 120.300 -0.139 0.000 2.571 167 Y HA 0.463 5.013 4.550 0.000 0.000 0.341 167 Y C -0.463 175.312 175.900 -0.208 0.000 1.076 167 Y CA -0.804 57.224 58.100 -0.121 0.000 1.029 167 Y CB 1.701 40.116 38.460 -0.075 0.000 1.308 167 Y HN 0.213 nan 8.280 nan 0.000 0.461 168 F N 3.248 123.249 119.950 0.086 0.000 2.385 168 F HA 0.684 5.211 4.527 0.000 0.000 0.336 168 F C 0.272 175.993 175.800 -0.131 0.000 1.100 168 F CA -0.907 57.066 58.000 -0.045 0.000 1.116 168 F CB 1.042 40.023 39.000 -0.031 0.000 1.166 168 F HN 0.315 nan 8.300 nan 0.000 0.511 169 I N -0.156 120.336 120.570 -0.129 0.000 3.074 169 I HA 0.629 4.799 4.170 0.000 0.000 0.310 169 I C -1.400 174.463 176.117 -0.423 0.000 1.153 169 I CA -1.107 60.021 61.300 -0.287 0.000 0.993 169 I CB 2.632 40.415 38.000 -0.361 0.000 1.237 169 I HN 0.514 nan 8.210 nan 0.000 0.443 170 K N 3.683 123.943 120.400 -0.232 0.000 2.790 170 K HA 0.493 4.813 4.320 0.000 0.000 0.253 170 K C -2.882 173.706 176.600 -0.021 0.000 1.082 170 K CA -1.246 54.981 56.287 -0.100 0.000 1.067 170 K CB 1.534 34.012 32.500 -0.037 0.000 1.284 170 K HN 0.393 nan 8.250 nan 0.000 0.529 171 P HA -0.056 nan 4.420 nan 0.000 0.267 171 P C 0.703 178.029 177.300 0.044 0.000 1.201 171 P CA -0.288 62.843 63.100 0.052 0.000 0.775 171 P CB 0.613 32.368 31.700 0.092 0.000 0.854 172 L N 1.711 122.954 121.223 0.034 0.000 2.137 172 L HA -0.228 4.112 4.340 0.000 0.000 0.213 172 L C 2.003 178.890 176.870 0.028 0.000 1.085 172 L CA 2.038 56.894 54.840 0.027 0.000 0.760 172 L CB -0.855 41.218 42.059 0.025 0.000 0.893 172 L HN 0.418 nan 8.230 nan 0.000 0.434 173 K N -0.773 119.643 120.400 0.027 0.000 2.167 173 K HA 0.149 4.469 4.320 0.000 0.000 0.203 173 K C 1.011 177.640 176.600 0.048 0.000 1.052 173 K CA 0.525 56.826 56.287 0.023 0.000 0.956 173 K CB -0.089 32.401 32.500 -0.016 0.000 0.735 173 K HN 0.282 nan 8.250 nan 0.000 0.451 174 A N 2.399 125.266 122.820 0.078 0.000 2.407 174 A HA 0.054 4.374 4.320 0.000 0.000 0.248 174 A C 0.150 177.783 177.584 0.083 0.000 1.082 174 A CA -0.226 51.879 52.037 0.114 0.000 0.785 174 A CB 0.006 19.136 19.000 0.216 0.000 1.020 174 A HN 0.472 nan 8.150 nan 0.000 0.489 175 N N -0.413 118.335 118.700 0.079 0.000 2.200 175 N HA 0.338 5.078 4.740 0.000 0.000 0.224 175 N C -0.439 175.104 175.510 0.056 0.000 1.179 175 N CA -0.194 52.888 53.050 0.054 0.000 0.877 175 N CB 0.758 39.271 38.487 0.043 0.000 1.072 175 N HN 0.526 nan 8.380 nan 0.000 0.519 176 Q N 1.167 121.020 119.800 0.089 0.000 2.313 176 Q HA 0.162 4.502 4.340 0.000 0.000 0.260 176 Q C -1.418 174.683 176.000 0.169 0.000 0.972 176 Q CA -0.634 55.225 55.803 0.093 0.000 0.886 176 Q CB 1.390 30.183 28.738 0.091 0.000 1.373 176 Q HN 0.382 nan 8.270 nan 0.000 0.416 177 Q N 2.417 122.270 119.800 0.088 0.000 2.443 177 Q HA 0.631 4.971 4.340 0.000 0.000 0.232 177 Q C -0.766 175.410 176.000 0.293 0.000 1.026 177 Q CA -0.342 55.507 55.803 0.077 0.000 0.924 177 Q CB 0.742 29.426 28.738 -0.091 0.000 1.256 177 Q HN 0.525 nan 8.270 nan 0.000 0.519 178 F N -1.767 118.336 119.950 0.256 0.000 2.668 178 F HA 0.542 5.069 4.527 0.000 0.000 0.309 178 F C -1.859 174.142 175.800 0.336 0.000 1.117 178 F CA -1.661 56.526 58.000 0.311 0.000 0.951 178 F CB 0.789 39.867 39.000 0.130 0.000 1.323 178 F HN 0.510 nan 8.300 nan 0.000 0.451 179 L N 3.485 124.890 121.223 0.303 0.000 2.371 179 L HA 0.795 5.135 4.340 0.000 0.000 0.272 179 L C -0.399 176.490 176.870 0.032 0.000 1.124 179 L CA -0.330 54.413 54.840 -0.162 0.000 0.816 179 L CB 1.383 43.193 42.059 -0.415 0.000 1.129 179 L HN 0.849 nan 8.230 nan 0.000 0.448 180 V N 2.045 121.937 119.914 -0.035 0.000 3.181 180 V HA 0.513 4.633 4.120 0.000 0.000 0.308 180 V C -1.571 174.564 176.094 0.067 0.000 1.214 180 V CA -1.017 61.316 62.300 0.054 0.000 1.053 180 V CB 1.514 33.408 31.823 0.118 0.000 1.069 180 V HN 0.684 nan 8.190 nan 0.000 0.441 181 Y N 1.248 121.538 120.300 -0.017 0.000 2.331 181 Y HA 0.737 5.287 4.550 0.000 0.000 0.338 181 Y C -0.235 175.735 175.900 0.116 0.000 0.976 181 Y CA -0.737 57.383 58.100 0.034 0.000 1.137 181 Y CB 1.067 39.510 38.460 -0.028 0.000 1.172 181 Y HN 0.952 nan 8.280 nan 0.000 0.478 182 c N 6.339 124.670 118.600 -0.448 0.000 2.303 182 c HA 0.315 4.885 4.570 0.000 0.000 0.326 182 c C -0.052 173.740 174.090 -0.497 0.000 1.285 182 c CA -0.857 55.262 56.329 -0.349 0.000 1.675 182 c CB 0.207 42.493 42.510 -0.373 0.000 2.289 182 c HN 0.834 nan 8.230 nan 0.000 0.512 183 E N 3.633 123.729 120.200 -0.174 0.000 2.115 183 E HA 0.475 4.825 4.350 0.000 0.000 0.282 183 E C -1.038 175.595 176.600 0.055 0.000 0.987 183 E CA -0.165 56.215 56.400 -0.033 0.000 0.797 183 E CB 0.514 30.292 29.700 0.131 0.000 1.086 183 E HN 0.655 nan 8.360 nan 0.000 0.397 184 I N 5.050 125.617 120.570 -0.006 0.000 2.382 184 I HA 0.180 4.350 4.170 0.000 0.000 0.286 184 I C -0.216 175.924 176.117 0.038 0.000 1.002 184 I CA -1.023 60.279 61.300 0.003 0.000 1.135 184 I CB 1.275 39.229 38.000 -0.077 0.000 1.288 184 I HN 0.574 nan 8.210 nan 0.000 0.448 185 D N 4.186 124.631 120.400 0.074 0.000 2.423 185 D HA 0.247 4.887 4.640 0.000 0.000 0.255 185 D C 1.341 177.658 176.300 0.028 0.000 1.174 185 D CA -0.613 53.425 54.000 0.063 0.000 1.008 185 D CB 0.937 41.798 40.800 0.102 0.000 1.101 185 D HN 0.513 nan 8.370 nan 0.000 0.516 186 G N -0.980 107.834 108.800 0.023 0.000 2.471 186 G HA2 -0.200 3.760 3.960 0.000 0.000 0.219 186 G HA3 -0.200 3.760 3.960 0.000 0.000 0.219 186 G C 1.326 176.228 174.900 0.003 0.000 1.125 186 G CA 0.461 45.567 45.100 0.010 0.000 0.775 186 G HN 0.426 nan 8.290 nan 0.000 0.548 187 S N -0.142 115.564 115.700 0.009 0.000 2.423 187 S HA 0.223 4.693 4.470 0.000 0.000 0.231 187 S C 1.788 176.377 174.600 -0.018 0.000 1.014 187 S CA 1.176 59.376 58.200 -0.001 0.000 0.965 187 S CB -0.093 63.111 63.200 0.008 0.000 0.785 187 S HN 1.302 nan 8.310 nan 0.000 0.495 188 G N 1.660 110.448 108.800 -0.020 0.000 2.151 188 G HA2 -0.151 3.809 3.960 0.000 0.000 0.156 188 G HA3 -0.151 3.809 3.960 0.000 0.000 0.156 188 G C -0.589 174.268 174.900 -0.072 0.000 1.017 188 G CA -0.710 44.364 45.100 -0.044 0.000 0.686 188 G HN 0.345 nan 8.290 nan 0.000 0.503 189 N N 0.588 119.250 118.700 -0.063 0.000 2.421 189 N HA 0.564 5.304 4.740 0.000 0.000 0.285 189 N C 0.381 175.806 175.510 -0.143 0.000 1.027 189 N CA 0.434 53.398 53.050 -0.144 0.000 0.918 189 N CB 1.752 40.142 38.487 -0.162 0.000 1.152 189 N HN 0.443 nan 8.380 nan 0.000 0.485 190 G N 1.737 110.406 108.800 -0.219 0.000 2.607 190 G HA2 0.304 4.264 3.960 0.000 0.000 0.332 190 G HA3 0.304 4.264 3.960 0.000 0.000 0.332 190 G C -0.774 174.034 174.900 -0.153 0.000 1.046 190 G CA -0.536 44.466 45.100 -0.163 0.000 1.099 190 G HN 0.461 nan 8.290 nan 0.000 0.451 191 W N 1.698 122.969 121.300 -0.048 0.000 2.272 191 W HA 0.409 5.069 4.660 0.000 0.000 0.318 191 W C 0.412 176.932 176.519 0.003 0.000 1.255 191 W CA -0.320 57.023 57.345 -0.002 0.000 1.200 191 W CB 1.531 30.990 29.460 -0.003 0.000 1.170 191 W HN 0.240 nan 8.180 nan 0.000 0.549 192 T N 3.396 118.146 114.554 0.326 0.000 2.801 192 T HA 0.301 4.651 4.350 0.000 0.000 0.306 192 T C -0.231 174.653 174.700 0.307 0.000 1.020 192 T CA -0.649 61.601 62.100 0.249 0.000 0.948 192 T CB 0.222 69.210 68.868 0.200 0.000 0.962 192 T HN 0.053 nan 8.240 nan 0.000 0.465 193 V N 5.402 125.502 119.914 0.310 0.000 2.488 193 V HA 0.237 4.357 4.120 0.000 0.000 0.277 193 V C 0.673 176.970 176.094 0.339 0.000 1.046 193 V CA -0.181 62.272 62.300 0.254 0.000 0.986 193 V CB -0.003 32.049 31.823 0.382 0.000 0.989 193 V HN 0.957 nan 8.190 nan 0.000 0.475 194 F N 1.453 121.417 119.950 0.024 0.000 2.728 194 F HA 0.515 5.042 4.527 0.000 0.000 0.314 194 F C 0.324 175.780 175.800 -0.573 0.000 1.094 194 F CA -0.183 57.729 58.000 -0.146 0.000 1.217 194 F CB 0.343 39.209 39.000 -0.223 0.000 1.056 194 F HN 0.439 nan 8.300 nan 0.000 0.577 195 Q N 2.010 121.349 119.800 -0.768 0.000 2.353 195 Q HA 0.482 4.822 4.340 0.000 0.000 0.275 195 Q C -2.010 173.619 176.000 -0.618 0.000 1.029 195 Q CA -0.474 54.961 55.803 -0.613 0.000 0.848 195 Q CB 2.812 31.518 28.738 -0.053 0.000 1.390 195 Q HN 0.333 nan 8.270 nan 0.000 0.401 196 K N 2.262 122.358 120.400 -0.506 0.000 2.561 196 K HA 0.538 4.858 4.320 0.000 0.000 0.254 196 K C -1.819 174.717 176.600 -0.106 0.000 0.942 196 K CA -0.409 55.707 56.287 -0.284 0.000 0.818 196 K CB 1.228 33.589 32.500 -0.233 0.000 1.306 196 K HN 0.501 nan 8.250 nan 0.000 0.435 197 R N 4.554 124.992 120.500 -0.103 0.000 2.686 197 R HA 0.590 4.931 4.340 0.000 0.000 0.286 197 R C -0.122 176.145 176.300 -0.055 0.000 0.969 197 R CA -0.712 55.345 56.100 -0.070 0.000 0.898 197 R CB 1.202 31.438 30.300 -0.108 0.000 1.183 197 R HN 0.777 nan 8.270 nan 0.000 0.456 198 L N -0.561 120.619 121.223 -0.072 0.000 2.567 198 L HA 0.232 4.573 4.340 0.000 0.000 0.228 198 L C -0.153 176.601 176.870 -0.193 0.000 1.046 198 L CA -0.005 54.777 54.840 -0.096 0.000 1.013 198 L CB 0.248 42.252 42.059 -0.091 0.000 1.944 198 L HN 0.568 nan 8.230 nan 0.000 0.510 199 D N -0.836 119.311 120.400 -0.421 0.000 2.732 199 D HA 0.383 5.023 4.640 0.000 0.000 0.292 199 D C 0.551 176.184 176.300 -1.112 0.000 1.135 199 D CA -0.172 53.393 54.000 -0.726 0.000 1.071 199 D CB 0.780 41.407 40.800 -0.288 0.000 1.457 199 D HN -0.026 nan 8.370 nan 0.000 0.547 200 G N -0.980 107.307 108.800 -0.855 0.000 3.424 200 G HA2 0.160 4.120 3.960 0.000 0.000 0.263 200 G HA3 0.160 4.120 3.960 0.000 0.000 0.263 200 G C 0.960 175.761 174.900 -0.165 0.000 1.310 200 G CA 0.367 45.184 45.100 -0.471 0.000 1.089 200 G HN 0.446 nan 8.290 nan 0.000 0.534 201 S N -0.513 115.104 115.700 -0.138 0.000 2.356 201 S HA -0.041 4.429 4.470 0.000 0.000 0.223 201 S C 0.958 175.592 174.600 0.058 0.000 1.032 201 S CA 0.643 58.828 58.200 -0.025 0.000 1.005 201 S CB -0.154 63.035 63.200 -0.018 0.000 0.867 201 S HN 0.032 nan 8.310 nan 0.000 0.449 202 V N 2.676 122.677 119.914 0.146 0.000 2.472 202 V HA 0.427 4.547 4.120 0.000 0.000 0.290 202 V C -0.449 175.799 176.094 0.257 0.000 1.037 202 V CA -0.805 61.619 62.300 0.207 0.000 0.908 202 V CB 1.442 33.432 31.823 0.279 0.000 0.985 202 V HN 0.347 nan 8.190 nan 0.000 0.454 203 D N 2.606 123.076 120.400 0.118 0.000 2.380 203 D HA 0.258 4.898 4.640 0.000 0.000 0.230 203 D C 0.270 176.599 176.300 0.048 0.000 1.154 203 D CA -0.233 53.827 54.000 0.100 0.000 0.859 203 D CB 0.628 41.427 40.800 -0.001 0.000 1.045 203 D HN 0.352 nan 8.370 nan 0.000 0.495 204 F N 2.196 122.170 119.950 0.040 0.000 2.816 204 F HA 0.092 4.619 4.527 0.000 0.000 0.302 204 F C 1.705 177.531 175.800 0.043 0.000 1.178 204 F CA 0.234 58.286 58.000 0.087 0.000 1.421 204 F CB -0.124 39.018 39.000 0.237 0.000 1.114 204 F HN 0.260 nan 8.300 nan 0.000 0.573 205 K N 1.818 122.276 120.400 0.097 0.000 2.502 205 K HA 0.070 4.390 4.320 0.000 0.000 0.244 205 K C -0.151 176.466 176.600 0.027 0.000 1.249 205 K CA -0.040 56.314 56.287 0.112 0.000 1.193 205 K CB -0.245 32.288 32.500 0.055 0.000 1.674 205 K HN -0.128 nan 8.250 nan 0.000 0.302 206 K N 1.404 121.796 120.400 -0.014 0.000 2.185 206 K HA 0.204 4.524 4.320 0.000 0.000 0.240 206 K C 0.007 176.767 176.600 0.267 0.000 0.983 206 K CA -0.870 55.322 56.287 -0.158 0.000 0.873 206 K CB 1.137 33.032 32.500 -1.008 0.000 1.118 206 K HN 0.497 nan 8.250 nan 0.000 0.441 207 N N -0.815 118.022 118.700 0.229 0.000 2.405 207 N HA 0.029 4.769 4.740 0.000 0.000 0.269 207 N C 1.074 176.729 175.510 0.241 0.000 1.249 207 N CA -0.578 52.600 53.050 0.214 0.000 0.974 207 N CB 0.256 38.830 38.487 0.144 0.000 1.204 207 N HN 0.682 nan 8.380 nan 0.000 0.565 208 W N 0.310 121.604 121.300 -0.010 0.000 2.301 208 W HA -0.280 4.380 4.660 0.000 0.000 0.325 208 W C 1.270 177.847 176.519 0.097 0.000 1.250 208 W CA 1.489 58.865 57.345 0.052 0.000 1.261 208 W CB -0.357 29.079 29.460 -0.040 0.000 1.157 208 W HN 0.495 nan 8.180 nan 0.000 0.473 209 I N 1.327 121.993 120.570 0.160 0.000 2.151 209 I HA -0.390 3.780 4.170 0.000 0.000 0.243 209 I C 2.613 178.730 176.117 -0.001 0.000 1.080 209 I CA 2.152 63.493 61.300 0.069 0.000 1.339 209 I CB -1.388 36.676 38.000 0.106 0.000 1.039 209 I HN 0.122 nan 8.210 nan 0.000 0.409 210 Q N -1.021 118.789 119.800 0.016 0.000 2.124 210 Q HA -0.215 4.125 4.340 0.000 0.000 0.202 210 Q C 2.252 178.311 176.000 0.099 0.000 0.977 210 Q CA 1.658 57.464 55.803 0.005 0.000 0.850 210 Q CB -0.338 28.304 28.738 -0.159 0.000 0.901 210 Q HN 0.509 nan 8.270 nan 0.000 0.429 211 Y N 0.971 121.280 120.300 0.015 0.000 2.373 211 Y HA -0.137 4.414 4.550 0.000 0.000 0.293 211 Y C 2.331 178.106 175.900 -0.209 0.000 1.129 211 Y CA 1.088 59.171 58.100 -0.028 0.000 1.226 211 Y CB 0.100 38.373 38.460 -0.311 0.000 1.000 211 Y HN 0.009 nan 8.280 nan 0.000 0.549 212 K N 0.141 120.394 120.400 -0.245 0.000 2.007 212 K HA -0.131 4.189 4.320 0.000 0.000 0.206 212 K C 1.562 178.035 176.600 -0.211 0.000 1.047 212 K CA 1.557 57.624 56.287 -0.367 0.000 0.937 212 K CB 0.064 32.392 32.500 -0.286 0.000 0.718 212 K HN 0.091 nan 8.250 nan 0.000 0.438 213 E N 0.145 120.284 120.200 -0.100 0.000 2.385 213 E HA 0.089 4.439 4.350 0.000 0.000 0.194 213 E C 0.618 177.172 176.600 -0.076 0.000 1.013 213 E CA 0.760 57.108 56.400 -0.086 0.000 0.866 213 E CB 0.531 30.208 29.700 -0.037 0.000 0.832 213 E HN 0.542 nan 8.360 nan 0.000 0.500 214 G N 1.375 110.181 108.800 0.011 0.000 2.699 214 G HA2 -0.062 3.898 3.960 0.000 0.000 0.686 214 G HA3 -0.062 3.898 3.960 0.000 0.000 0.686 214 G C -0.591 174.353 174.900 0.072 0.000 1.301 214 G CA -0.426 44.678 45.100 0.005 0.000 0.816 214 G HN 0.167 nan 8.290 nan 0.000 0.595 215 F N -1.258 118.664 119.950 -0.046 0.000 2.668 215 F HA 0.936 5.463 4.527 0.000 0.000 0.309 215 F C 0.655 176.393 175.800 -0.104 0.000 1.117 215 F CA -0.132 57.780 58.000 -0.146 0.000 0.951 215 F CB 1.278 40.123 39.000 -0.259 0.000 1.323 215 F HN 2.466 nan 8.300 nan 0.000 0.451 216 G N 0.918 109.712 108.800 -0.010 0.000 2.396 216 G HA2 0.275 4.235 3.960 0.000 0.000 0.254 216 G HA3 0.275 4.235 3.960 0.000 0.000 0.254 216 G C -2.218 172.527 174.900 -0.259 0.000 1.248 216 G CA -0.762 44.332 45.100 -0.011 0.000 1.033 216 G HN 1.232 nan 8.290 nan 0.000 0.502 217 H N -1.312 117.781 119.070 0.038 0.000 2.768 217 H HA 0.736 5.292 4.556 0.000 0.000 0.371 217 H C -0.073 175.148 175.328 -0.178 0.000 1.151 217 H CA -0.654 55.361 56.048 -0.055 0.000 1.165 217 H CB 1.725 31.469 29.762 -0.030 0.000 1.722 217 H HN 0.521 nan 8.280 nan 0.000 0.543 218 L N 1.940 123.085 121.223 -0.130 0.000 2.309 218 L HA 0.568 4.908 4.340 0.000 0.000 0.282 218 L C -0.282 176.511 176.870 -0.129 0.000 1.036 218 L CA -0.579 54.088 54.840 -0.288 0.000 0.806 218 L CB 1.337 43.218 42.059 -0.296 0.000 1.220 218 L HN 0.703 nan 8.230 nan 0.000 0.429 219 S N 1.591 117.203 115.700 -0.146 0.000 2.541 219 S HA 0.515 4.985 4.470 0.000 0.000 0.280 219 S C -2.156 172.459 174.600 0.025 0.000 1.112 219 S CA -1.221 56.937 58.200 -0.070 0.000 0.925 219 S CB 2.249 65.395 63.200 -0.089 0.000 1.067 219 S HN 0.424 nan 8.310 nan 0.000 0.479 220 P HA -0.052 nan 4.420 nan 0.000 0.223 220 P C 1.212 178.670 177.300 0.263 0.000 1.151 220 P CA 1.248 64.477 63.100 0.215 0.000 0.787 220 P CB -0.417 31.338 31.700 0.092 0.000 0.788 221 T N -4.893 109.728 114.554 0.111 0.000 3.100 221 T HA 0.284 4.634 4.350 0.000 0.000 0.253 221 T C 1.580 176.288 174.700 0.012 0.000 1.118 221 T CA 0.515 62.661 62.100 0.077 0.000 1.058 221 T CB -1.057 67.822 68.868 0.019 0.000 0.953 221 T HN 0.221 nan 8.240 nan 0.000 0.515 222 G N 2.272 110.959 108.800 -0.189 0.000 2.225 222 G HA2 -0.289 3.671 3.960 0.000 0.000 0.267 222 G HA3 -0.289 3.671 3.960 0.000 0.000 0.267 222 G C 0.510 175.260 174.900 -0.250 0.000 1.024 222 G CA 0.600 45.357 45.100 -0.572 0.000 0.784 222 G HN 1.073 nan 8.290 nan 0.000 0.507 223 T N -2.575 111.893 114.554 -0.144 0.000 3.242 223 T HA 0.581 4.931 4.350 0.000 0.000 0.253 223 T C 0.207 174.870 174.700 -0.063 0.000 0.946 223 T CA 0.533 62.582 62.100 -0.084 0.000 0.944 223 T CB 1.189 70.024 68.868 -0.055 0.000 1.122 223 T HN 0.788 nan 8.240 nan 0.000 0.546 224 T N 0.560 115.085 114.554 -0.049 0.000 2.900 224 T HA 0.392 4.742 4.350 0.000 0.000 0.303 224 T C -1.377 173.408 174.700 0.142 0.000 1.142 224 T CA -0.662 61.453 62.100 0.025 0.000 1.007 224 T CB 1.886 70.765 68.868 0.019 0.000 1.156 224 T HN 0.400 nan 8.240 nan 0.000 0.490 225 E N 2.203 122.514 120.200 0.185 0.000 2.313 225 E HA 0.648 4.998 4.350 0.000 0.000 0.272 225 E C -0.760 176.096 176.600 0.426 0.000 1.038 225 E CA -0.505 56.059 56.400 0.274 0.000 0.863 225 E CB 1.208 31.071 29.700 0.272 0.000 1.060 225 E HN 0.536 nan 8.360 nan 0.000 0.402 226 F N -1.070 118.987 119.950 0.178 0.000 2.900 226 F HA 0.461 4.988 4.527 0.000 0.000 0.321 226 F C -2.272 173.555 175.800 0.044 0.000 1.160 226 F CA -1.234 56.765 58.000 -0.002 0.000 0.890 226 F CB 1.218 40.179 39.000 -0.065 0.000 1.334 226 F HN 0.553 nan 8.300 nan 0.000 0.459 227 W N 4.951 126.002 121.300 -0.415 0.000 2.664 227 W HA 0.564 5.224 4.660 0.000 0.000 0.314 227 W C -1.886 174.517 176.519 -0.193 0.000 1.010 227 W CA -1.026 56.029 57.345 -0.483 0.000 1.306 227 W CB 1.651 30.412 29.460 -1.166 0.000 1.254 227 W HN 0.913 nan 8.180 nan 0.000 0.404 228 L N 5.103 126.132 121.223 -0.324 0.000 2.483 228 L HA 0.456 4.796 4.340 0.000 0.000 0.275 228 L C 1.125 177.643 176.870 -0.587 0.000 1.220 228 L CA 1.079 55.799 54.840 -0.199 0.000 0.833 228 L CB 0.569 42.627 42.059 -0.002 0.000 1.102 228 L HN 0.503 nan 8.230 nan 0.000 0.490 229 G N 2.958 111.540 108.800 -0.364 0.000 2.559 229 G HA2 -0.069 3.891 3.960 0.000 0.000 0.235 229 G HA3 -0.069 3.891 3.960 0.000 0.000 0.235 229 G C 0.580 175.205 174.900 -0.459 0.000 1.266 229 G CA 0.263 45.162 45.100 -0.335 0.000 0.847 229 G HN 0.981 nan 8.290 nan 0.000 0.583 230 N N -0.144 118.293 118.700 -0.438 0.000 2.120 230 N HA -0.160 4.580 4.740 0.000 0.000 0.188 230 N C 2.039 177.135 175.510 -0.690 0.000 1.024 230 N CA 1.218 53.843 53.050 -0.709 0.000 0.852 230 N CB 0.036 37.730 38.487 -1.322 0.000 1.003 230 N HN 0.672 nan 8.380 nan 0.000 0.424 231 E N 1.514 121.380 120.200 -0.557 0.000 2.160 231 E HA -0.167 4.183 4.350 0.000 0.000 0.195 231 E C 1.423 177.940 176.600 -0.139 0.000 0.991 231 E CA 1.450 57.761 56.400 -0.149 0.000 0.810 231 E CB 0.153 29.819 29.700 -0.056 0.000 0.742 231 E HN 0.269 nan 8.360 nan 0.000 0.466 232 K N -0.181 120.019 120.400 -0.334 0.000 2.031 232 K HA -0.008 4.312 4.320 0.000 0.000 0.205 232 K C 2.258 178.740 176.600 -0.198 0.000 1.049 232 K CA 1.430 57.458 56.287 -0.433 0.000 0.939 232 K CB -0.206 31.863 32.500 -0.720 0.000 0.717 232 K HN 0.178 nan 8.250 nan 0.000 0.438 233 I N 0.830 121.243 120.570 -0.261 0.000 2.208 233 I HA -0.321 3.849 4.170 0.000 0.000 0.245 233 I C 2.632 178.670 176.117 -0.131 0.000 1.097 233 I CA 1.489 62.637 61.300 -0.253 0.000 1.363 233 I CB -0.489 37.224 38.000 -0.478 0.000 1.051 233 I HN 0.267 nan 8.210 nan 0.000 0.413 234 H N 1.787 120.763 119.070 -0.157 0.000 2.253 234 H HA -0.170 4.386 4.556 0.000 0.000 0.296 234 H C 2.134 177.438 175.328 -0.040 0.000 1.074 234 H CA 1.942 57.958 56.048 -0.053 0.000 1.263 234 H CB -0.563 29.254 29.762 0.093 0.000 1.363 234 H HN 0.157 nan 8.280 nan 0.000 0.489 235 L N -0.293 120.770 121.223 -0.267 0.000 2.137 235 L HA -0.215 4.125 4.340 0.000 0.000 0.213 235 L C 2.574 179.363 176.870 -0.135 0.000 1.085 235 L CA 1.509 56.208 54.840 -0.235 0.000 0.760 235 L CB -0.463 41.587 42.059 -0.016 0.000 0.893 235 L HN 0.378 nan 8.230 nan 0.000 0.434 236 I N -0.767 119.748 120.570 -0.093 0.000 2.185 236 I HA -0.226 3.944 4.170 0.000 0.000 0.235 236 I C 2.773 178.698 176.117 -0.321 0.000 1.069 236 I CA 1.321 62.549 61.300 -0.119 0.000 1.354 236 I CB -0.567 37.381 38.000 -0.086 0.000 1.093 236 I HN 0.275 nan 8.210 nan 0.000 0.411 237 S N 0.212 115.664 115.700 -0.413 0.000 2.402 237 S HA -0.226 4.244 4.470 0.000 0.000 0.233 237 S C 1.803 176.315 174.600 -0.147 0.000 1.030 237 S CA 1.895 59.811 58.200 -0.473 0.000 1.003 237 S CB -1.153 61.852 63.200 -0.324 0.000 0.813 237 S HN 0.649 nan 8.310 nan 0.000 0.477 238 T N -0.642 113.822 114.554 -0.150 0.000 3.054 238 T HA 0.209 4.559 4.350 0.000 0.000 0.255 238 T C 1.680 176.357 174.700 -0.038 0.000 1.035 238 T CA 0.228 62.284 62.100 -0.074 0.000 0.941 238 T CB -0.181 68.606 68.868 -0.136 0.000 1.026 238 T HN 0.690 nan 8.240 nan 0.000 0.533 239 Q N 2.118 121.906 119.800 -0.019 0.000 2.248 239 Q HA -0.054 4.286 4.340 0.000 0.000 0.208 239 Q C 0.880 176.913 176.000 0.055 0.000 0.984 239 Q CA 1.327 57.140 55.803 0.016 0.000 0.875 239 Q CB -0.399 28.367 28.738 0.046 0.000 0.910 239 Q HN 0.649 nan 8.270 nan 0.000 0.433 240 S N -2.291 113.470 115.700 0.101 0.000 2.705 240 S HA 0.724 5.194 4.470 0.000 0.000 0.280 240 S C 0.371 175.012 174.600 0.068 0.000 1.174 240 S CA -0.613 57.629 58.200 0.071 0.000 0.823 240 S CB 1.002 64.238 63.200 0.059 0.000 1.162 240 S HN 0.149 nan 8.310 nan 0.000 0.487 241 A N 0.605 123.448 122.820 0.038 0.000 2.015 241 A HA 0.204 4.524 4.320 0.000 0.000 0.219 241 A C 1.207 178.804 177.584 0.023 0.000 1.163 241 A CA 0.850 52.907 52.037 0.032 0.000 0.646 241 A CB -1.305 17.709 19.000 0.022 0.000 0.806 241 A HN 1.045 nan 8.150 nan 0.000 0.448 242 I N -0.173 120.391 120.570 -0.010 0.000 2.662 242 I HA 0.209 4.380 4.170 0.000 0.000 0.285 242 I C -2.375 173.684 176.117 -0.096 0.000 1.161 242 I CA -1.642 59.615 61.300 -0.072 0.000 1.415 242 I CB 0.236 38.142 38.000 -0.156 0.000 1.385 242 I HN 0.026 nan 8.210 nan 0.000 0.552 243 P HA 0.183 nan 4.420 nan 0.000 0.275 243 P C -1.418 175.838 177.300 -0.074 0.000 1.227 243 P CA 0.265 63.371 63.100 0.010 0.000 0.781 243 P CB 0.600 32.338 31.700 0.063 0.000 0.906 244 Y N 0.573 120.889 120.300 0.027 0.000 2.496 244 Y HA 0.578 5.129 4.550 0.000 0.000 0.331 244 Y C 0.644 176.555 175.900 0.018 0.000 1.140 244 Y CA -0.613 57.533 58.100 0.078 0.000 1.166 244 Y CB 1.785 40.350 38.460 0.176 0.000 1.249 244 Y HN 0.429 nan 8.280 nan 0.000 0.479 245 A N 2.247 125.221 122.820 0.257 0.000 2.355 245 A HA 0.676 4.996 4.320 0.000 0.000 0.317 245 A C -1.875 175.881 177.584 0.287 0.000 1.094 245 A CA -0.666 51.466 52.037 0.158 0.000 0.764 245 A CB 1.001 20.121 19.000 0.201 0.000 1.230 245 A HN 0.691 nan 8.150 nan 0.000 0.448 246 L N 2.186 123.531 121.223 0.204 0.000 2.282 246 L HA 0.740 5.080 4.340 0.000 0.000 0.288 246 L C 0.053 177.006 176.870 0.138 0.000 1.033 246 L CA -0.266 54.592 54.840 0.031 0.000 0.807 246 L CB 1.099 42.907 42.059 -0.418 0.000 1.209 246 L HN 0.759 nan 8.230 nan 0.000 0.423 247 R N 4.125 124.683 120.500 0.097 0.000 2.514 247 R HA 0.742 5.082 4.340 0.000 0.000 0.301 247 R C -1.803 174.354 176.300 -0.239 0.000 0.962 247 R CA -0.695 55.361 56.100 -0.073 0.000 0.882 247 R CB 1.734 31.875 30.300 -0.263 0.000 1.143 247 R HN 0.577 nan 8.270 nan 0.000 0.452 248 V N 4.444 124.201 119.914 -0.261 0.000 2.334 248 V HA 0.268 4.388 4.120 0.000 0.000 0.281 248 V C -0.503 175.309 176.094 -0.469 0.000 1.016 248 V CA -0.618 61.450 62.300 -0.387 0.000 0.832 248 V CB 1.390 32.910 31.823 -0.505 0.000 0.999 248 V HN 0.834 nan 8.190 nan 0.000 0.439 249 E N 5.444 125.383 120.200 -0.435 0.000 2.156 249 E HA 0.627 4.977 4.350 0.000 0.000 0.279 249 E C -1.142 175.223 176.600 -0.392 0.000 0.965 249 E CA -0.453 55.698 56.400 -0.414 0.000 0.789 249 E CB 1.946 31.429 29.700 -0.361 0.000 1.098 249 E HN 0.515 nan 8.360 nan 0.000 0.397 250 L N 2.417 123.378 121.223 -0.437 0.000 2.362 250 L HA 0.520 4.860 4.340 0.000 0.000 0.271 250 L C -0.309 176.460 176.870 -0.169 0.000 1.002 250 L CA -0.680 53.968 54.840 -0.319 0.000 0.818 250 L CB 1.978 43.786 42.059 -0.418 0.000 1.298 250 L HN 0.536 nan 8.230 nan 0.000 0.420 251 E N 1.823 122.033 120.200 0.017 0.000 2.260 251 E HA 0.226 4.576 4.350 0.000 0.000 0.266 251 E C -1.481 175.203 176.600 0.139 0.000 0.887 251 E CA -0.696 55.761 56.400 0.095 0.000 0.777 251 E CB 1.858 31.531 29.700 -0.045 0.000 1.205 251 E HN 0.679 nan 8.360 nan 0.000 0.414 252 D N 2.157 122.725 120.400 0.281 0.000 2.398 252 D HA 0.005 4.645 4.640 0.000 0.000 0.264 252 D C 0.276 176.621 176.300 0.074 0.000 1.263 252 D CA -0.230 53.924 54.000 0.257 0.000 1.037 252 D CB 0.255 41.188 40.800 0.222 0.000 1.101 252 D HN 0.526 nan 8.370 nan 0.000 0.551 253 W N -1.441 119.990 121.300 0.218 0.000 3.405 253 W HA 0.268 4.928 4.660 0.000 0.000 0.300 253 W C 0.502 177.085 176.519 0.106 0.000 1.286 253 W CA -0.271 57.155 57.345 0.135 0.000 1.762 253 W CB -0.616 28.915 29.460 0.118 0.000 1.087 253 W HN 0.320 nan 8.180 nan 0.000 0.703 254 N N -0.812 118.025 118.700 0.228 0.000 2.238 254 N HA 0.232 4.972 4.740 0.000 0.000 0.235 254 N C 1.419 176.987 175.510 0.096 0.000 1.209 254 N CA 0.559 53.696 53.050 0.144 0.000 0.879 254 N CB 1.045 39.595 38.487 0.105 0.000 1.136 254 N HN 0.021 nan 8.380 nan 0.000 0.517 255 G N 0.836 109.685 108.800 0.081 0.000 2.245 255 G HA2 -0.352 3.608 3.960 0.000 0.000 0.264 255 G HA3 -0.352 3.608 3.960 0.000 0.000 0.264 255 G C 0.259 175.204 174.900 0.075 0.000 0.985 255 G CA -0.052 45.080 45.100 0.053 0.000 0.625 255 G HN 0.287 nan 8.290 nan 0.000 0.536 256 R N 1.323 121.896 120.500 0.121 0.000 2.543 256 R HA 0.503 4.843 4.340 0.000 0.000 0.277 256 R C 0.643 177.107 176.300 0.275 0.000 1.074 256 R CA 0.905 57.113 56.100 0.181 0.000 1.076 256 R CB 0.597 31.018 30.300 0.202 0.000 0.993 256 R HN 0.461 nan 8.270 nan 0.000 0.459 257 T N -1.538 113.119 114.554 0.173 0.000 2.906 257 T HA 0.646 4.996 4.350 0.000 0.000 0.295 257 T C -0.362 174.213 174.700 -0.208 0.000 1.075 257 T CA -0.850 61.252 62.100 0.003 0.000 1.005 257 T CB 1.963 70.784 68.868 -0.079 0.000 1.136 257 T HN 0.613 nan 8.240 nan 0.000 0.498 258 S N 0.201 115.547 115.700 -0.590 0.000 2.671 258 S HA 0.920 5.390 4.470 0.000 0.000 0.277 258 S C -0.461 173.770 174.600 -0.615 0.000 1.165 258 S CA -0.399 57.379 58.200 -0.704 0.000 0.822 258 S CB 1.499 63.879 63.200 -1.367 0.000 1.150 258 S HN 1.558 nan 8.310 nan 0.000 0.479 259 T N -2.674 111.591 114.554 -0.481 0.000 2.778 259 T HA 0.904 5.254 4.350 0.000 0.000 0.293 259 T C -0.982 173.537 174.700 -0.303 0.000 1.144 259 T CA -0.615 61.244 62.100 -0.401 0.000 1.010 259 T CB 1.243 69.938 68.868 -0.289 0.000 1.325 259 T HN 2.130 nan 8.240 nan 0.000 0.515 260 A N 1.331 124.011 122.820 -0.233 0.000 2.500 260 A HA 0.618 4.938 4.320 0.000 0.000 0.288 260 A C -1.812 175.715 177.584 -0.095 0.000 1.045 260 A CA -0.831 51.180 52.037 -0.045 0.000 0.830 260 A CB 1.052 20.121 19.000 0.116 0.000 1.337 260 A HN 0.757 nan 8.150 nan 0.000 0.400 261 D N 0.988 121.244 120.400 -0.241 0.000 2.185 261 D HA 0.603 5.243 4.640 0.000 0.000 0.247 261 D C -1.287 174.798 176.300 -0.359 0.000 1.027 261 D CA 0.429 54.330 54.000 -0.165 0.000 0.861 261 D CB 1.267 42.020 40.800 -0.078 0.000 1.202 261 D HN 0.414 nan 8.370 nan 0.000 0.453 262 Y N 0.195 120.493 120.300 -0.004 0.000 2.329 262 Y HA 0.487 5.037 4.550 0.000 0.000 0.328 262 Y C 0.379 176.189 175.900 -0.149 0.000 0.992 262 Y CA -1.104 56.961 58.100 -0.058 0.000 1.151 262 Y CB 1.664 40.034 38.460 -0.149 0.000 1.150 262 Y HN 0.413 nan 8.280 nan 0.000 0.450 263 A N 2.910 125.555 122.820 -0.291 0.000 2.386 263 A HA 0.484 4.804 4.320 0.000 0.000 0.248 263 A C 0.459 177.781 177.584 -0.436 0.000 1.082 263 A CA -0.414 51.135 52.037 -0.812 0.000 0.789 263 A CB -0.009 18.161 19.000 -1.383 0.000 1.025 263 A HN 0.938 nan 8.150 nan 0.000 0.490 264 M N -0.019 119.285 119.600 -0.493 0.000 2.249 264 M HA -0.173 4.307 4.480 0.000 0.000 0.198 264 M C -0.337 175.993 176.300 0.049 0.000 0.394 264 M CA 0.531 55.745 55.300 -0.143 0.000 0.427 264 M CB -1.954 30.597 32.600 -0.082 0.000 1.307 264 M HN 0.670 nan 8.290 nan 0.000 0.924 265 F N 1.202 121.158 119.950 0.009 0.000 2.504 265 F HA 0.508 5.035 4.527 0.000 0.000 0.369 265 F C 0.315 176.152 175.800 0.062 0.000 1.082 265 F CA 0.071 58.121 58.000 0.082 0.000 1.216 265 F CB 0.350 39.417 39.000 0.112 0.000 1.108 265 F HN 0.117 nan 8.300 nan 0.000 0.554 266 K N 4.261 124.123 120.400 -0.897 0.000 2.523 266 K HA 0.624 4.944 4.320 0.000 0.000 0.257 266 K C -1.632 174.525 176.600 -0.737 0.000 0.932 266 K CA -0.719 55.130 56.287 -0.730 0.000 0.812 266 K CB 2.448 34.792 32.500 -0.261 0.000 1.326 266 K HN 0.390 nan 8.250 nan 0.000 0.433 267 V N 2.181 121.810 119.914 -0.474 0.000 2.409 267 V HA 0.570 4.690 4.120 0.000 0.000 0.291 267 V C 0.540 176.703 176.094 0.115 0.000 1.020 267 V CA -0.826 61.387 62.300 -0.144 0.000 0.848 267 V CB 1.606 33.413 31.823 -0.027 0.000 0.990 267 V HN 0.874 nan 8.190 nan 0.000 0.430 268 G N 6.087 114.941 108.800 0.091 0.000 2.667 268 G HA2 0.412 4.372 3.960 0.000 0.000 0.250 268 G HA3 0.412 4.372 3.960 0.000 0.000 0.250 268 G C -2.385 172.368 174.900 -0.245 0.000 1.212 268 G CA -0.803 44.310 45.100 0.021 0.000 0.874 268 G HN 0.553 nan 8.290 nan 0.000 0.561 269 P HA 0.091 nan 4.420 nan 0.000 0.274 269 P C 0.437 177.275 177.300 -0.769 0.000 1.256 269 P CA -0.218 62.349 63.100 -0.889 0.000 0.795 269 P CB 1.470 32.912 31.700 -0.429 0.000 1.038 270 E N 1.070 120.725 120.200 -0.909 0.000 2.160 270 E HA -0.204 4.146 4.350 0.000 0.000 0.195 270 E C 1.887 178.254 176.600 -0.388 0.000 0.991 270 E CA 1.364 57.202 56.400 -0.937 0.000 0.810 270 E CB -0.515 28.909 29.700 -0.461 0.000 0.742 270 E HN 0.477 nan 8.360 nan 0.000 0.466 271 A N 0.828 123.489 122.820 -0.265 0.000 2.024 271 A HA -0.193 4.127 4.320 0.000 0.000 0.220 271 A C 1.748 179.254 177.584 -0.130 0.000 1.164 271 A CA 1.812 53.760 52.037 -0.150 0.000 0.643 271 A CB -0.192 18.745 19.000 -0.106 0.000 0.806 271 A HN 0.283 nan 8.150 nan 0.000 0.451 272 D N -1.018 119.288 120.400 -0.157 0.000 2.463 272 D HA 0.130 4.770 4.640 0.000 0.000 0.224 272 D C -0.211 176.064 176.300 -0.041 0.000 1.174 272 D CA -0.094 53.856 54.000 -0.082 0.000 0.829 272 D CB -0.147 40.616 40.800 -0.061 0.000 0.993 272 D HN 0.062 nan 8.370 nan 0.000 0.497 273 K N 0.630 120.984 120.400 -0.077 0.000 3.077 273 K HA -0.263 4.057 4.320 0.000 0.000 0.264 273 K C -0.574 176.189 176.600 0.273 0.000 1.008 273 K CA 0.373 56.739 56.287 0.132 0.000 0.740 273 K CB -2.759 29.862 32.500 0.202 0.000 1.273 273 K HN 0.476 nan 8.250 nan 0.000 0.477 274 Y N -1.553 118.836 120.300 0.149 0.000 2.981 274 Y HA -0.314 4.236 4.550 0.000 0.000 0.204 274 Y C 1.073 177.173 175.900 0.333 0.000 1.265 274 Y CA 1.167 59.346 58.100 0.131 0.000 0.941 274 Y CB -1.520 36.960 38.460 0.032 0.000 1.254 274 Y HN 0.333 nan 8.280 nan 0.000 0.469 275 R N 1.228 121.912 120.500 0.307 0.000 2.537 275 R HA 0.310 4.650 4.340 0.000 0.000 0.280 275 R C -0.019 176.339 176.300 0.098 0.000 1.058 275 R CA -0.686 55.568 56.100 0.257 0.000 1.057 275 R CB 0.420 30.786 30.300 0.110 0.000 0.973 275 R HN 0.374 nan 8.270 nan 0.000 0.438 276 L N 4.646 125.788 121.223 -0.135 0.000 2.319 276 L HA 0.279 4.619 4.340 0.000 0.000 0.280 276 L C -0.489 176.203 176.870 -0.297 0.000 1.099 276 L CA 0.540 55.057 54.840 -0.539 0.000 0.828 276 L CB 1.319 42.557 42.059 -1.368 0.000 1.150 276 L HN 0.814 nan 8.230 nan 0.000 0.442 277 T N 2.496 116.902 114.554 -0.246 0.000 2.906 277 T HA 0.784 5.134 4.350 0.000 0.000 0.295 277 T C -1.033 173.663 174.700 -0.008 0.000 1.061 277 T CA -0.458 61.549 62.100 -0.155 0.000 1.000 277 T CB 1.578 70.366 68.868 -0.133 0.000 1.103 277 T HN 0.779 nan 8.240 nan 0.000 0.486 278 Y N -0.380 119.897 120.300 -0.038 0.000 2.521 278 Y HA 0.736 5.286 4.550 0.000 0.000 0.326 278 Y C 0.543 176.487 175.900 0.073 0.000 1.176 278 Y CA -0.890 57.234 58.100 0.040 0.000 1.079 278 Y CB 0.594 39.159 38.460 0.176 0.000 1.341 278 Y HN 0.772 nan 8.280 nan 0.000 0.456 279 A N 2.797 125.706 122.820 0.149 0.000 1.858 279 A HA 0.221 4.541 4.320 0.000 0.000 0.216 279 A C -0.032 177.785 177.584 0.388 0.000 1.190 279 A CA 2.356 54.497 52.037 0.173 0.000 0.617 279 A CB -0.687 18.421 19.000 0.180 0.000 0.827 279 A HN 1.244 nan 8.150 nan 0.000 0.443 280 Y N -5.913 114.677 120.300 0.483 0.000 2.677 280 Y HA 0.570 5.120 4.550 0.000 0.000 0.334 280 Y C -0.830 175.417 175.900 0.578 0.000 1.196 280 Y CA -2.495 55.932 58.100 0.546 0.000 1.059 280 Y CB 0.171 38.819 38.460 0.314 0.000 1.315 280 Y HN 0.094 nan 8.280 nan 0.000 0.455 281 F N 3.097 123.347 119.950 0.500 0.000 2.487 281 F HA 0.557 5.084 4.527 0.000 0.000 0.364 281 F C 0.904 176.772 175.800 0.113 0.000 1.126 281 F CA -0.674 57.359 58.000 0.054 0.000 1.135 281 F CB 0.723 39.771 39.000 0.080 0.000 1.127 281 F HN 0.790 nan 8.300 nan 0.000 0.559 282 A N 4.867 127.460 122.820 -0.379 0.000 2.239 282 A HA 0.458 4.778 4.320 0.000 0.000 0.209 282 A C 1.214 178.468 177.584 -0.549 0.000 1.171 282 A CA 0.686 52.584 52.037 -0.233 0.000 0.768 282 A CB -1.439 17.542 19.000 -0.032 0.000 0.790 282 A HN 1.722 nan 8.150 nan 0.000 0.478 283 G N -3.031 104.899 108.800 -1.451 0.000 2.619 283 G HA2 0.522 4.482 3.960 0.000 0.000 0.686 283 G HA3 0.522 4.482 3.960 0.000 0.000 0.686 283 G C 0.035 174.522 174.900 -0.688 0.000 1.256 283 G CA -0.414 44.027 45.100 -1.098 0.000 0.826 283 G HN 2.316 nan 8.290 nan 0.000 0.619 284 G N -0.152 108.516 108.800 -0.221 0.000 2.343 284 G HA2 0.583 4.543 3.960 0.000 0.000 0.298 284 G HA3 0.583 4.543 3.960 0.000 0.000 0.298 284 G C 0.224 175.166 174.900 0.071 0.000 1.644 284 G CA 0.648 45.716 45.100 -0.054 0.000 0.958 284 G HN 1.682 nan 8.290 nan 0.000 0.702 285 D N -0.031 120.352 120.400 -0.029 0.000 2.350 285 D HA 0.069 4.709 4.640 0.000 0.000 0.216 285 D C 1.981 178.247 176.300 -0.057 0.000 0.968 285 D CA 1.206 55.201 54.000 -0.008 0.000 0.894 285 D CB -0.034 40.747 40.800 -0.031 0.000 0.909 285 D HN 0.769 nan 8.370 nan 0.000 0.520 286 A N 0.400 123.107 122.820 -0.189 0.000 2.119 286 A HA 0.456 4.776 4.320 0.000 0.000 0.216 286 A C 1.378 179.136 177.584 0.290 0.000 1.152 286 A CA 0.860 52.719 52.037 -0.297 0.000 0.708 286 A CB -0.565 18.075 19.000 -0.601 0.000 0.805 286 A HN 0.643 nan 8.150 nan 0.000 0.460 287 G N -0.673 108.315 108.800 0.314 0.000 2.705 287 G HA2 -0.023 3.937 3.960 0.000 0.000 0.686 287 G HA3 -0.023 3.937 3.960 0.000 0.000 0.686 287 G C -0.795 174.144 174.900 0.065 0.000 1.285 287 G CA -0.100 45.146 45.100 0.243 0.000 0.800 287 G HN 0.376 nan 8.290 nan 0.000 0.611 288 D N 1.059 121.169 120.400 -0.483 0.000 2.483 288 D HA 0.581 5.221 4.640 0.000 0.000 0.220 288 D C 1.345 177.443 176.300 -0.336 0.000 1.173 288 D CA 0.715 54.274 54.000 -0.735 0.000 0.964 288 D CB 0.443 40.539 40.800 -1.172 0.000 1.046 288 D HN 0.898 nan 8.370 nan 0.000 0.517 289 A N 3.411 125.846 122.820 -0.642 0.000 2.067 289 A HA -0.069 4.251 4.320 0.000 0.000 0.217 289 A C 1.486 178.973 177.584 -0.161 0.000 1.156 289 A CA 0.367 51.942 52.037 -0.769 0.000 0.683 289 A CB -0.463 17.401 19.000 -1.893 0.000 0.808 289 A HN 0.503 nan 8.150 nan 0.000 0.455 290 F N 0.246 120.097 119.950 -0.166 0.000 2.722 290 F HA -0.011 4.516 4.527 0.000 0.000 0.298 290 F C 1.464 177.425 175.800 0.268 0.000 1.175 290 F CA 0.806 58.893 58.000 0.144 0.000 1.462 290 F CB -0.448 38.518 39.000 -0.056 0.000 1.111 290 F HN 0.293 nan 8.300 nan 0.000 0.592 291 D N -0.675 119.927 120.400 0.338 0.000 2.369 291 D HA 0.300 4.940 4.640 0.000 0.000 0.211 291 D C 0.926 177.315 176.300 0.148 0.000 1.077 291 D CA 0.906 55.055 54.000 0.248 0.000 0.842 291 D CB 0.376 41.291 40.800 0.191 0.000 0.947 291 D HN 0.229 nan 8.370 nan 0.000 0.509 292 G N -0.128 108.762 108.800 0.151 0.000 2.663 292 G HA2 -0.050 3.910 3.960 0.000 0.000 0.686 292 G HA3 -0.050 3.910 3.960 0.000 0.000 0.686 292 G C -1.070 173.893 174.900 0.106 0.000 1.288 292 G CA -0.529 44.641 45.100 0.117 0.000 0.836 292 G HN 0.165 nan 8.290 nan 0.000 0.584 293 F N 0.537 120.399 119.950 -0.147 0.000 2.578 293 F HA 0.581 5.108 4.527 0.000 0.000 0.311 293 F C -0.515 175.025 175.800 -0.434 0.000 1.094 293 F CA -0.987 56.760 58.000 -0.422 0.000 0.923 293 F CB 2.281 40.763 39.000 -0.863 0.000 1.230 293 F HN 0.495 nan 8.300 nan 0.000 0.450 294 D N 4.987 124.802 120.400 -0.975 0.000 2.470 294 D HA 0.085 4.725 4.640 0.000 0.000 0.226 294 D C 0.270 176.266 176.300 -0.506 0.000 1.196 294 D CA 0.179 53.844 54.000 -0.559 0.000 0.979 294 D CB -0.185 40.322 40.800 -0.488 0.000 1.059 294 D HN 0.393 nan 8.370 nan 0.000 0.515 295 F N 1.885 121.871 119.950 0.060 0.000 2.754 295 F HA 0.227 4.754 4.527 0.000 0.000 0.303 295 F C 1.903 177.763 175.800 0.100 0.000 1.196 295 F CA 0.512 58.636 58.000 0.206 0.000 1.416 295 F CB -0.291 38.824 39.000 0.192 0.000 1.092 295 F HN 0.500 nan 8.300 nan 0.000 0.541 296 G N 0.658 109.545 108.800 0.145 0.000 2.681 296 G HA2 -0.218 3.742 3.960 0.000 0.000 0.220 296 G HA3 -0.218 3.742 3.960 0.000 0.000 0.220 296 G C 0.207 175.171 174.900 0.107 0.000 1.353 296 G CA -0.515 44.645 45.100 0.100 0.000 0.872 296 G HN 0.516 nan 8.290 nan 0.000 0.557 297 D N -0.502 119.948 120.400 0.082 0.000 3.470 297 D HA -0.327 4.313 4.640 0.000 0.000 0.161 297 D C 0.358 176.701 176.300 0.073 0.000 1.030 297 D CA 1.836 55.879 54.000 0.072 0.000 0.977 297 D CB -1.401 39.446 40.800 0.078 0.000 0.484 297 D HN 1.562 nan 8.370 nan 0.000 0.467 298 D N 2.221 122.669 120.400 0.081 0.000 2.752 298 D HA -0.007 4.633 4.640 0.000 0.000 0.225 298 D C -1.372 174.988 176.300 0.101 0.000 1.104 298 D CA 0.148 54.202 54.000 0.090 0.000 0.832 298 D CB 0.807 41.669 40.800 0.104 0.000 1.161 298 D HN 0.085 nan 8.370 nan 0.000 0.505 299 P HA -0.096 nan 4.420 nan 0.000 0.220 299 P C 0.920 178.286 177.300 0.110 0.000 1.148 299 P CA 0.761 63.904 63.100 0.072 0.000 0.803 299 P CB 0.101 31.829 31.700 0.047 0.000 0.782 300 S N -0.321 115.486 115.700 0.178 0.000 2.507 300 S HA -0.121 4.349 4.470 0.000 0.000 0.235 300 S C 1.293 176.097 174.600 0.341 0.000 0.988 300 S CA 0.964 59.342 58.200 0.297 0.000 0.944 300 S CB -1.040 62.470 63.200 0.518 0.000 0.762 300 S HN 0.158 nan 8.310 nan 0.000 0.526 301 D N 2.148 122.704 120.400 0.261 0.000 2.269 301 D HA -0.202 4.438 4.640 0.000 0.000 0.191 301 D C 1.789 178.232 176.300 0.239 0.000 1.007 301 D CA 1.516 55.676 54.000 0.267 0.000 0.855 301 D CB -0.328 40.623 40.800 0.252 0.000 0.979 301 D HN 0.357 nan 8.370 nan 0.000 0.452 302 K N -0.816 119.668 120.400 0.140 0.000 2.074 302 K HA -0.196 4.124 4.320 0.000 0.000 0.209 302 K C 2.184 178.844 176.600 0.101 0.000 1.048 302 K CA 1.073 57.408 56.287 0.079 0.000 0.926 302 K CB -0.345 32.154 32.500 -0.001 0.000 0.713 302 K HN 0.120 nan 8.250 nan 0.000 0.444 303 F N 0.567 120.484 119.950 -0.055 0.000 2.075 303 F HA -0.118 4.409 4.527 0.000 0.000 0.297 303 F C 1.277 176.966 175.800 -0.185 0.000 1.113 303 F CA 1.292 59.185 58.000 -0.180 0.000 1.218 303 F CB -0.438 38.352 39.000 -0.350 0.000 0.984 303 F HN -0.062 nan 8.300 nan 0.000 0.472 304 F N 0.784 120.551 119.950 -0.305 0.000 2.754 304 F HA 0.091 4.618 4.527 0.000 0.000 0.303 304 F C 1.657 177.296 175.800 -0.269 0.000 1.196 304 F CA 0.955 58.702 58.000 -0.422 0.000 1.416 304 F CB -1.066 37.813 39.000 -0.203 0.000 1.092 304 F HN 0.158 nan 8.300 nan 0.000 0.541 305 T N -4.763 109.766 114.554 -0.042 0.000 3.144 305 T HA 0.168 4.518 4.350 0.000 0.000 0.290 305 T C 0.533 175.146 174.700 -0.145 0.000 0.966 305 T CA -0.041 62.047 62.100 -0.020 0.000 0.907 305 T CB -0.548 68.484 68.868 0.273 0.000 1.152 305 T HN 0.050 nan 8.240 nan 0.000 0.532 306 S N 0.814 116.408 115.700 -0.178 0.000 2.601 306 S HA 0.426 4.896 4.470 0.000 0.000 0.271 306 S C 0.195 174.636 174.600 -0.265 0.000 1.305 306 S CA -0.421 57.723 58.200 -0.094 0.000 1.022 306 S CB 0.838 64.025 63.200 -0.022 0.000 0.940 306 S HN 0.428 nan 8.310 nan 0.000 0.525 307 H N -0.244 118.877 119.070 0.085 0.000 2.874 307 H HA 0.367 4.923 4.556 0.000 0.000 0.264 307 H C 0.229 175.479 175.328 -0.129 0.000 1.007 307 H CA -0.294 55.733 56.048 -0.036 0.000 1.207 307 H CB 0.025 29.683 29.762 -0.174 0.000 1.487 307 H HN 0.517 nan 8.280 nan 0.000 0.505 308 N N 1.095 119.824 118.700 0.048 0.000 2.454 308 N HA 0.059 4.799 4.740 0.000 0.000 0.260 308 N C 1.142 176.581 175.510 -0.117 0.000 1.218 308 N CA 1.384 54.370 53.050 -0.107 0.000 0.904 308 N CB 0.464 38.764 38.487 -0.311 0.000 1.065 308 N HN 0.663 nan 8.380 nan 0.000 0.462 309 G N 2.378 111.094 108.800 -0.140 0.000 2.148 309 G HA2 -0.237 3.723 3.960 0.000 0.000 0.254 309 G HA3 -0.237 3.723 3.960 0.000 0.000 0.254 309 G C 0.111 175.004 174.900 -0.011 0.000 0.981 309 G CA 0.131 45.186 45.100 -0.075 0.000 0.670 309 G HN 0.487 nan 8.290 nan 0.000 0.528 310 M N 0.470 120.071 119.600 0.002 0.000 2.274 310 M HA 0.383 4.863 4.480 0.000 0.000 0.344 310 M C 0.825 177.276 176.300 0.252 0.000 1.161 310 M CA -0.249 55.114 55.300 0.106 0.000 1.126 310 M CB 0.974 33.656 32.600 0.137 0.000 1.522 310 M HN 0.305 nan 8.290 nan 0.000 0.461 311 Q N 0.599 120.554 119.800 0.259 0.000 2.260 311 Q HA 0.401 4.741 4.340 0.000 0.000 0.238 311 Q C -0.943 175.289 176.000 0.387 0.000 0.948 311 Q CA -0.462 55.550 55.803 0.348 0.000 0.895 311 Q CB 1.264 30.134 28.738 0.220 0.000 1.218 311 Q HN 0.472 nan 8.270 nan 0.000 0.470 312 F N 0.531 120.619 119.950 0.230 0.000 2.418 312 F HA 0.154 4.681 4.527 0.000 0.000 0.341 312 F C -0.083 175.806 175.800 0.148 0.000 1.120 312 F CA 0.553 58.501 58.000 -0.086 0.000 1.232 312 F CB 0.977 39.809 39.000 -0.280 0.000 1.175 312 F HN 0.313 nan 8.300 nan 0.000 0.569 313 S N 1.540 117.196 115.700 -0.074 0.000 2.541 313 S HA 0.628 5.098 4.470 0.000 0.000 0.280 313 S C -0.715 173.930 174.600 0.075 0.000 1.112 313 S CA -0.779 57.487 58.200 0.110 0.000 0.925 313 S CB 1.884 65.103 63.200 0.032 0.000 1.067 313 S HN 0.754 nan 8.310 nan 0.000 0.479 314 T N -0.807 113.871 114.554 0.207 0.000 2.887 314 T HA 0.496 4.846 4.350 0.000 0.000 0.292 314 T C 1.264 176.037 174.700 0.123 0.000 1.087 314 T CA -1.057 61.146 62.100 0.171 0.000 1.009 314 T CB 0.845 69.860 68.868 0.245 0.000 1.203 314 T HN 0.827 nan 8.240 nan 0.000 0.518 315 W N 1.816 123.192 121.300 0.127 0.000 2.342 315 W HA -0.127 4.533 4.660 0.000 0.000 0.297 315 W C 0.526 177.090 176.519 0.075 0.000 1.213 315 W CA 1.925 59.324 57.345 0.090 0.000 1.251 315 W CB -1.007 28.503 29.460 0.083 0.000 1.136 315 W HN 0.754 nan 8.180 nan 0.000 0.526 316 D N -0.154 119.683 120.400 -0.939 0.000 2.340 316 D HA -0.022 4.618 4.640 0.000 0.000 0.220 316 D C -0.359 175.682 176.300 -0.432 0.000 1.039 316 D CA 0.097 53.524 54.000 -0.955 0.000 0.866 316 D CB -0.999 38.887 40.800 -1.524 0.000 0.913 316 D HN 0.341 nan 8.370 nan 0.000 0.523 317 N N 0.402 118.950 118.700 -0.252 0.000 2.751 317 N HA 0.013 4.753 4.740 0.000 0.000 0.238 317 N C -1.667 173.772 175.510 -0.117 0.000 1.351 317 N CA -0.411 52.484 53.050 -0.258 0.000 0.751 317 N CB 0.661 38.861 38.487 -0.479 0.000 1.342 317 N HN -0.152 nan 8.380 nan 0.000 0.540 318 D N 1.248 121.594 120.400 -0.089 0.000 2.346 318 D HA 0.115 4.755 4.640 0.000 0.000 0.260 318 D C -0.274 176.002 176.300 -0.039 0.000 1.252 318 D CA 0.484 54.465 54.000 -0.030 0.000 0.895 318 D CB 0.445 41.227 40.800 -0.030 0.000 1.097 318 D HN 0.554 nan 8.370 nan 0.000 0.489 319 N N 2.259 120.963 118.700 0.007 0.000 2.241 319 N HA 0.072 4.812 4.740 0.000 0.000 0.238 319 N C -0.855 174.689 175.510 0.057 0.000 1.244 319 N CA -0.580 52.483 53.050 0.021 0.000 0.880 319 N CB 0.616 39.130 38.487 0.045 0.000 1.179 319 N HN 0.427 nan 8.380 nan 0.000 0.513 320 D N -0.115 120.324 120.400 0.065 0.000 2.411 320 D HA 0.108 4.748 4.640 0.000 0.000 0.251 320 D C 0.338 176.693 176.300 0.091 0.000 1.201 320 D CA -0.276 53.780 54.000 0.092 0.000 0.996 320 D CB 0.767 41.644 40.800 0.128 0.000 1.101 320 D HN -0.254 nan 8.370 nan 0.000 0.504 321 K N -0.059 120.406 120.400 0.110 0.000 2.969 321 K HA 0.199 4.519 4.320 0.000 0.000 0.222 321 K C -0.844 175.831 176.600 0.125 0.000 1.172 321 K CA -0.474 55.885 56.287 0.121 0.000 1.192 321 K CB -0.711 31.892 32.500 0.170 0.000 1.111 321 K HN 0.389 nan 8.250 nan 0.000 0.457 322 F N 2.170 122.073 119.950 -0.078 0.000 2.529 322 F HA 0.196 4.723 4.527 0.000 0.000 0.320 322 F C 1.158 176.908 175.800 -0.082 0.000 1.118 322 F CA -1.717 56.206 58.000 -0.127 0.000 0.915 322 F CB 1.508 40.425 39.000 -0.139 0.000 1.161 322 F HN 0.029 nan 8.300 nan 0.000 0.445 323 E N 2.690 122.681 120.200 -0.347 0.000 2.267 323 E HA -0.014 4.336 4.350 0.000 0.000 0.197 323 E C 0.938 177.056 176.600 -0.803 0.000 0.998 323 E CA 0.966 57.095 56.400 -0.451 0.000 0.830 323 E CB -0.546 29.001 29.700 -0.256 0.000 0.751 323 E HN 0.658 nan 8.360 nan 0.000 0.491 324 G N 0.722 108.346 108.800 -1.960 0.000 2.606 324 G HA2 0.259 4.219 3.960 0.000 0.000 0.262 324 G HA3 0.259 4.219 3.960 0.000 0.000 0.262 324 G C -0.832 173.620 174.900 -0.746 0.000 1.394 324 G CA -0.695 43.550 45.100 -1.423 0.000 1.044 324 G HN 0.210 nan 8.290 nan 0.000 0.553 325 N N -1.086 117.506 118.700 -0.181 0.000 2.626 325 N HA 0.214 4.954 4.740 0.000 0.000 0.242 325 N C 1.023 176.682 175.510 0.247 0.000 1.005 325 N CA -0.759 52.336 53.050 0.076 0.000 0.905 325 N CB 0.740 39.270 38.487 0.072 0.000 1.128 325 N HN 0.316 nan 8.380 nan 0.000 0.512 326 c N 2.018 120.816 118.600 0.329 0.000 2.398 326 c HA -0.201 4.369 4.570 0.000 0.000 0.276 326 c C 2.747 176.919 174.090 0.136 0.000 1.222 326 c CA 1.468 57.907 56.329 0.184 0.000 1.746 326 c CB -1.169 41.408 42.510 0.112 0.000 2.039 326 c HN 0.898 nan 8.230 nan 0.000 0.470 327 A N -0.031 122.877 122.820 0.146 0.000 1.877 327 A HA -0.223 4.097 4.320 0.000 0.000 0.216 327 A C 2.264 179.972 177.584 0.207 0.000 1.186 327 A CA 1.969 54.102 52.037 0.160 0.000 0.620 327 A CB -0.652 18.437 19.000 0.149 0.000 0.822 327 A HN 0.632 nan 8.150 nan 0.000 0.443 328 E N 0.054 120.389 120.200 0.226 0.000 2.106 328 E HA -0.207 4.143 4.350 0.000 0.000 0.192 328 E C 2.056 178.757 176.600 0.169 0.000 0.984 328 E CA 1.487 58.021 56.400 0.223 0.000 0.806 328 E CB -0.250 29.583 29.700 0.222 0.000 0.750 328 E HN 0.776 nan 8.360 nan 0.000 0.458 329 Q N -0.267 119.640 119.800 0.177 0.000 2.230 329 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 329 Q C 0.710 176.826 176.000 0.192 0.000 0.963 329 Q CA 1.214 57.131 55.803 0.191 0.000 0.866 329 Q CB 0.234 29.096 28.738 0.207 0.000 0.931 329 Q HN 0.155 nan 8.270 nan 0.000 0.452 330 D N -1.219 119.280 120.400 0.164 0.000 2.433 330 D HA 0.135 4.775 4.640 0.000 0.000 0.211 330 D C 0.112 176.533 176.300 0.203 0.000 1.114 330 D CA 0.356 54.466 54.000 0.183 0.000 0.837 330 D CB 0.785 41.650 40.800 0.108 0.000 0.984 330 D HN 0.230 nan 8.370 nan 0.000 0.505 331 G N 1.726 110.632 108.800 0.176 0.000 2.370 331 G HA2 -0.157 3.804 3.960 0.000 0.000 0.293 331 G HA3 -0.157 3.804 3.960 0.000 0.000 0.293 331 G C 0.326 175.346 174.900 0.200 0.000 0.992 331 G CA 0.911 46.108 45.100 0.162 0.000 1.247 331 G HN 0.507 nan 8.290 nan 0.000 0.505 332 S N -1.208 114.634 115.700 0.236 0.000 2.757 332 S HA 0.893 5.363 4.470 0.000 0.000 0.285 332 S C -0.207 174.477 174.600 0.141 0.000 1.196 332 S CA -0.036 58.312 58.200 0.247 0.000 0.856 332 S CB 1.766 65.119 63.200 0.254 0.000 1.212 332 S HN 1.851 nan 8.310 nan 0.000 0.516 333 G N 0.230 108.982 108.800 -0.081 0.000 2.730 333 G HA2 0.584 4.544 3.960 0.000 0.000 0.291 333 G HA3 0.584 4.544 3.960 0.000 0.000 0.291 333 G C -1.432 172.974 174.900 -0.824 0.000 1.456 333 G CA -0.525 44.136 45.100 -0.732 0.000 0.996 333 G HN 0.629 nan 8.290 nan 0.000 0.528 334 W N 3.214 123.664 121.300 -1.417 0.000 3.005 334 W HA 0.373 5.033 4.660 0.000 0.000 0.343 334 W C -1.208 174.569 176.519 -1.237 0.000 1.243 334 W CA -1.350 55.209 57.345 -1.310 0.000 1.186 334 W CB 1.385 30.667 29.460 -0.295 0.000 1.453 334 W HN 0.408 nan 8.180 nan 0.000 0.575 335 W N 5.281 125.987 121.300 -0.990 0.000 2.081 335 W HA 0.179 4.839 4.660 0.000 0.000 0.433 335 W C -0.007 176.531 176.519 0.033 0.000 0.876 335 W CA -0.092 56.995 57.345 -0.429 0.000 1.631 335 W CB -0.223 28.997 29.460 -0.399 0.000 1.757 335 W HN -0.126 nan 8.180 nan 0.000 0.298 336 M N 2.155 121.870 119.600 0.192 0.000 2.250 336 M HA 0.098 4.578 4.480 0.000 0.000 0.344 336 M C 0.250 176.626 176.300 0.128 0.000 1.150 336 M CA 0.011 55.450 55.300 0.231 0.000 1.147 336 M CB 1.015 33.704 32.600 0.149 0.000 1.498 336 M HN 0.207 nan 8.290 nan 0.000 0.461 337 N N 1.652 120.382 118.700 0.050 0.000 2.621 337 N HA 0.151 4.891 4.740 0.000 0.000 0.271 337 N C -0.717 174.772 175.510 -0.035 0.000 1.181 337 N CA -0.249 52.797 53.050 -0.006 0.000 0.805 337 N CB 0.715 39.136 38.487 -0.109 0.000 1.351 337 N HN 0.638 nan 8.380 nan 0.000 0.539 338 K N 2.596 122.977 120.400 -0.031 0.000 3.003 338 K HA -0.308 4.012 4.320 0.000 0.000 0.257 338 K C -0.295 176.104 176.600 -0.334 0.000 0.958 338 K CA 1.150 57.301 56.287 -0.227 0.000 0.707 338 K CB -1.939 30.325 32.500 -0.394 0.000 1.279 338 K HN 0.889 nan 8.250 nan 0.000 0.479 339 c N -3.799 114.670 118.600 -0.218 0.000 0.207 339 c HA -0.230 4.340 4.570 0.000 0.000 0.018 339 c C 0.138 174.216 174.090 -0.021 0.000 0.178 339 c CA 0.598 56.812 56.329 -0.192 0.000 0.501 339 c CB -1.374 40.856 42.510 -0.466 0.000 3.212 339 c HN 1.068 nan 8.230 nan 0.000 1.118 340 H N -1.139 117.887 119.070 -0.073 0.000 2.967 340 H HA 0.731 5.287 4.556 0.000 0.000 0.318 340 H C -0.308 175.162 175.328 0.238 0.000 1.375 340 H CA 0.069 56.217 56.048 0.166 0.000 1.132 340 H CB 0.947 30.921 29.762 0.353 0.000 1.848 340 H HN 1.345 nan 8.280 nan 0.000 0.524 341 A N 0.339 123.573 122.820 0.688 0.000 2.242 341 A HA 0.573 4.893 4.320 0.000 0.000 0.205 341 A C 0.848 178.620 177.584 0.313 0.000 1.353 341 A CA 0.460 52.790 52.037 0.490 0.000 1.005 341 A CB 0.098 19.307 19.000 0.349 0.000 1.127 341 A HN 1.047 nan 8.150 nan 0.000 0.498 342 G N -0.661 108.390 108.800 0.419 0.000 2.557 342 G HA2 0.520 4.480 3.960 0.000 0.000 0.310 342 G HA3 0.520 4.480 3.960 0.000 0.000 0.310 342 G C -1.113 173.830 174.900 0.072 0.000 1.328 342 G CA -0.110 45.085 45.100 0.157 0.000 0.945 342 G HN 0.322 nan 8.290 nan 0.000 0.494 343 H N 4.270 123.126 119.070 -0.357 0.000 2.490 343 H HA 0.164 4.720 4.556 0.000 0.000 0.230 343 H C 0.433 175.195 175.328 -0.944 0.000 1.417 343 H CA -0.502 54.893 56.048 -1.088 0.000 1.449 343 H CB 0.699 29.804 29.762 -1.094 0.000 1.649 343 H HN 0.394 nan 8.280 nan 0.000 0.519 344 L N 0.959 121.400 121.223 -1.304 0.000 2.275 344 L HA -0.077 4.263 4.340 0.000 0.000 0.215 344 L C 0.971 177.444 176.870 -0.662 0.000 1.119 344 L CA 0.624 55.038 54.840 -0.710 0.000 0.790 344 L CB -0.189 41.751 42.059 -0.198 0.000 0.919 344 L HN 0.398 nan 8.230 nan 0.000 0.443 345 N N 0.718 118.943 118.700 -0.793 0.000 2.322 345 N HA 0.098 4.838 4.740 0.000 0.000 0.216 345 N C 0.718 175.900 175.510 -0.546 0.000 1.144 345 N CA 0.131 52.932 53.050 -0.415 0.000 0.830 345 N CB 0.203 38.795 38.487 0.175 0.000 1.034 345 N HN 0.178 nan 8.380 nan 0.000 0.484 346 G N -0.450 107.810 108.800 -0.899 0.000 2.653 346 G HA2 0.258 4.218 3.960 0.000 0.000 0.265 346 G HA3 0.258 4.218 3.960 0.000 0.000 0.265 346 G C -0.031 174.704 174.900 -0.276 0.000 1.237 346 G CA -0.405 44.277 45.100 -0.697 0.000 0.946 346 G HN 0.030 nan 8.290 nan 0.000 0.522 347 V N 0.271 120.096 119.914 -0.148 0.000 2.529 347 V HA 0.011 4.131 4.120 0.000 0.000 0.292 347 V C -0.181 175.727 176.094 -0.311 0.000 1.028 347 V CA -0.131 62.038 62.300 -0.219 0.000 1.074 347 V CB 0.545 32.163 31.823 -0.340 0.000 0.958 347 V HN 0.499 nan 8.190 nan 0.000 0.481 348 Y N 6.304 126.409 120.300 -0.325 0.000 2.584 348 Y HA 0.300 4.850 4.550 0.000 0.000 0.351 348 Y C -0.301 175.414 175.900 -0.309 0.000 1.030 348 Y CA -0.218 57.755 58.100 -0.212 0.000 1.332 348 Y CB 0.006 38.411 38.460 -0.092 0.000 1.148 348 Y HN 0.565 nan 8.280 nan 0.000 0.528 349 Y N 4.059 124.169 120.300 -0.316 0.000 2.326 349 Y HA 0.251 4.801 4.550 0.000 0.000 0.337 349 Y C 0.296 175.990 175.900 -0.343 0.000 1.023 349 Y CA -0.717 57.208 58.100 -0.292 0.000 1.143 349 Y CB 1.000 39.188 38.460 -0.453 0.000 1.183 349 Y HN 0.495 nan 8.280 nan 0.000 0.485 350 Q N 1.364 121.132 119.800 -0.053 0.000 2.332 350 Q HA 0.406 4.746 4.340 0.000 0.000 0.263 350 Q C 1.016 176.589 176.000 -0.712 0.000 0.979 350 Q CA 1.337 57.024 55.803 -0.193 0.000 0.885 350 Q CB 0.728 29.486 28.738 0.033 0.000 1.218 350 Q HN 0.936 nan 8.270 nan 0.000 0.405 351 G N 1.953 109.758 108.800 -1.659 0.000 2.284 351 G HA2 -0.270 3.690 3.960 0.000 0.000 0.247 351 G HA3 -0.270 3.690 3.960 0.000 0.000 0.247 351 G C 0.834 174.670 174.900 -1.774 0.000 1.012 351 G CA 0.459 44.719 45.100 -1.401 0.000 0.618 351 G HN 1.703 nan 8.290 nan 0.000 0.521 352 G N -1.396 106.322 108.800 -1.803 0.000 4.165 352 G HA2 -0.112 3.849 3.960 0.000 0.000 0.211 352 G HA3 -0.112 3.849 3.960 0.000 0.000 0.211 352 G C 0.634 175.170 174.900 -0.607 0.000 1.469 352 G CA 0.892 45.199 45.100 -1.322 0.000 0.964 352 G HN 1.768 nan 8.290 nan 0.000 0.613 353 T N 2.203 116.575 114.554 -0.304 0.000 2.918 353 T HA 0.563 4.913 4.350 0.000 0.000 0.302 353 T C -0.254 174.469 174.700 0.039 0.000 1.045 353 T CA 1.245 63.346 62.100 0.002 0.000 1.114 353 T CB 0.897 69.790 68.868 0.042 0.000 0.965 353 T HN 1.394 nan 8.240 nan 0.000 0.540 354 Y N -1.115 119.096 120.300 -0.148 0.000 2.641 354 Y HA 0.635 5.185 4.550 0.000 0.000 0.333 354 Y C -0.623 175.174 175.900 -0.171 0.000 1.174 354 Y CA -1.615 56.344 58.100 -0.234 0.000 1.057 354 Y CB 0.575 38.678 38.460 -0.595 0.000 1.322 354 Y HN 0.670 nan 8.280 nan 0.000 0.457 355 S N 0.875 116.400 115.700 -0.291 0.000 2.704 355 S HA 0.378 4.848 4.470 0.000 0.000 0.305 355 S C 0.454 174.734 174.600 -0.533 0.000 1.107 355 S CA -0.534 57.289 58.200 -0.628 0.000 0.993 355 S CB 1.888 64.831 63.200 -0.427 0.000 1.110 355 S HN 0.972 nan 8.310 nan 0.000 0.534 356 K N -0.121 119.763 120.400 -0.859 0.000 2.360 356 K HA 0.019 4.339 4.320 0.000 0.000 0.201 356 K C 1.791 178.320 176.600 -0.118 0.000 1.046 356 K CA 1.111 57.186 56.287 -0.353 0.000 0.945 356 K CB -0.619 31.667 32.500 -0.356 0.000 0.750 356 K HN 0.570 nan 8.250 nan 0.000 0.464 357 A N 1.811 124.533 122.820 -0.163 0.000 1.877 357 A HA -0.120 4.200 4.320 0.000 0.000 0.216 357 A C 2.251 179.840 177.584 0.008 0.000 1.186 357 A CA 1.808 53.798 52.037 -0.078 0.000 0.620 357 A CB -0.703 18.239 19.000 -0.098 0.000 0.822 357 A HN 0.370 nan 8.150 nan 0.000 0.443 358 S N -0.119 115.607 115.700 0.044 0.000 2.370 358 S HA -0.094 4.376 4.470 0.000 0.000 0.226 358 S C 1.438 176.176 174.600 0.230 0.000 1.033 358 S CA 1.264 59.552 58.200 0.147 0.000 1.011 358 S CB -0.930 62.385 63.200 0.191 0.000 0.852 358 S HN 0.890 nan 8.310 nan 0.000 0.457 359 T N 1.238 115.953 114.554 0.268 0.000 2.926 359 T HA 0.149 4.499 4.350 0.000 0.000 0.307 359 T C -1.248 173.562 174.700 0.184 0.000 1.059 359 T CA -1.354 60.935 62.100 0.315 0.000 1.122 359 T CB 0.877 69.988 68.868 0.405 0.000 0.972 359 T HN 0.028 nan 8.240 nan 0.000 0.545 360 P HA -0.032 nan 4.420 nan 0.000 0.211 360 P C 1.035 178.385 177.300 0.084 0.000 1.191 360 P CA 0.995 64.160 63.100 0.108 0.000 0.909 360 P CB 0.147 31.911 31.700 0.107 0.000 0.770 361 N N -0.511 118.260 118.700 0.119 0.000 2.521 361 N HA 0.019 4.759 4.740 0.000 0.000 0.188 361 N C 1.161 176.625 175.510 -0.077 0.000 1.146 361 N CA 1.162 54.269 53.050 0.095 0.000 0.893 361 N CB -0.214 38.416 38.487 0.239 0.000 0.975 361 N HN 0.344 nan 8.380 nan 0.000 0.451 362 G N 0.289 109.062 108.800 -0.045 0.000 2.136 362 G HA2 -0.274 3.686 3.960 0.000 0.000 0.242 362 G HA3 -0.274 3.686 3.960 0.000 0.000 0.242 362 G C -0.489 174.283 174.900 -0.212 0.000 0.989 362 G CA 0.134 45.135 45.100 -0.164 0.000 0.682 362 G HN 0.339 nan 8.290 nan 0.000 0.522 363 Y N 0.604 121.027 120.300 0.206 0.000 2.598 363 Y HA 0.482 5.032 4.550 0.000 0.000 0.340 363 Y C 0.432 176.457 175.900 0.209 0.000 1.038 363 Y CA -1.263 56.935 58.100 0.164 0.000 1.100 363 Y CB 0.992 39.462 38.460 0.016 0.000 1.281 363 Y HN 0.222 nan 8.280 nan 0.000 0.488 364 D N 0.778 121.235 120.400 0.096 0.000 2.371 364 D HA 0.021 4.661 4.640 0.000 0.000 0.256 364 D C -0.162 176.270 176.300 0.220 0.000 1.193 364 D CA -0.067 53.877 54.000 -0.092 0.000 0.881 364 D CB 0.801 41.156 40.800 -0.743 0.000 1.143 364 D HN 0.742 nan 8.370 nan 0.000 0.473 365 N N 1.311 120.239 118.700 0.380 0.000 2.184 365 N HA 0.113 4.853 4.740 0.000 0.000 0.234 365 N C 0.510 176.233 175.510 0.355 0.000 1.282 365 N CA -0.574 52.698 53.050 0.371 0.000 0.877 365 N CB 0.418 39.104 38.487 0.332 0.000 1.184 365 N HN 0.405 nan 8.380 nan 0.000 0.510 366 G N 0.620 109.599 108.800 0.299 0.000 2.563 366 G HA2 0.470 4.430 3.960 0.000 0.000 0.283 366 G HA3 0.470 4.430 3.960 0.000 0.000 0.283 366 G C -0.296 174.625 174.900 0.036 0.000 1.309 366 G CA -0.663 44.519 45.100 0.136 0.000 1.022 366 G HN 0.144 nan 8.290 nan 0.000 0.501 367 I N 1.142 121.667 120.570 -0.076 0.000 2.453 367 I HA 0.154 4.325 4.170 0.000 0.000 0.300 367 I C 0.662 176.793 176.117 0.023 0.000 1.159 367 I CA 0.459 61.671 61.300 -0.146 0.000 1.379 367 I CB -0.578 37.327 38.000 -0.158 0.000 1.460 367 I HN 0.319 nan 8.210 nan 0.000 0.601 368 I N 1.898 122.514 120.570 0.077 0.000 2.750 368 I HA 0.584 4.754 4.170 0.000 0.000 0.308 368 I C -1.065 175.250 176.117 0.329 0.000 1.016 368 I CA -0.696 60.728 61.300 0.207 0.000 1.098 368 I CB 2.497 40.612 38.000 0.192 0.000 1.279 368 I HN 0.553 nan 8.210 nan 0.000 0.454 369 W N 5.014 126.380 121.300 0.110 0.000 2.258 369 W HA 0.424 5.084 4.660 0.000 0.000 0.287 369 W C 0.412 176.971 176.519 0.066 0.000 1.024 369 W CA -0.351 57.060 57.345 0.110 0.000 1.377 369 W CB 1.920 31.465 29.460 0.142 0.000 1.351 369 W HN 0.942 nan 8.180 nan 0.000 0.334 370 A N 1.479 124.223 122.820 -0.126 0.000 2.009 370 A HA -0.336 3.984 4.320 0.000 0.000 0.222 370 A C 1.979 179.265 177.584 -0.497 0.000 1.175 370 A CA 3.139 54.887 52.037 -0.482 0.000 0.651 370 A CB -0.805 17.654 19.000 -0.902 0.000 0.815 370 A HN 0.585 nan 8.150 nan 0.000 0.459 371 T N -6.295 108.141 114.554 -0.196 0.000 3.055 371 T HA -0.096 4.254 4.350 0.000 0.000 0.265 371 T C 1.366 176.265 174.700 0.331 0.000 1.111 371 T CA 1.216 63.378 62.100 0.103 0.000 1.118 371 T CB -0.188 68.733 68.868 0.087 0.000 0.909 371 T HN 0.629 nan 8.240 nan 0.000 0.501 372 W N 1.454 122.872 121.300 0.196 0.000 2.792 372 W HA 0.481 5.141 4.660 0.000 0.000 0.262 372 W C -0.013 176.559 176.519 0.088 0.000 1.212 372 W CA -0.137 57.321 57.345 0.188 0.000 1.433 372 W CB 0.693 30.311 29.460 0.264 0.000 1.004 372 W HN -0.135 nan 8.180 nan 0.000 0.608 373 K N -0.501 119.951 120.400 0.088 0.000 2.522 373 K HA 0.221 4.541 4.320 0.000 0.000 0.275 373 K C -0.575 176.000 176.600 -0.041 0.000 1.006 373 K CA -0.679 55.551 56.287 -0.096 0.000 0.890 373 K CB 1.081 33.534 32.500 -0.078 0.000 1.475 373 K HN -0.338 nan 8.250 nan 0.000 0.441 374 T N 0.375 114.905 114.554 -0.040 0.000 2.900 374 T HA 0.057 4.407 4.350 0.000 0.000 0.307 374 T C 1.378 176.064 174.700 -0.023 0.000 1.065 374 T CA 0.057 62.142 62.100 -0.025 0.000 1.105 374 T CB 0.431 69.328 68.868 0.048 0.000 0.979 374 T HN 0.586 nan 8.240 nan 0.000 0.544 375 R N 1.791 122.188 120.500 -0.173 0.000 2.293 375 R HA -0.038 4.302 4.340 0.000 0.000 0.219 375 R C 0.847 176.810 176.300 -0.562 0.000 1.091 375 R CA 1.075 56.972 56.100 -0.338 0.000 1.004 375 R CB -0.279 29.699 30.300 -0.537 0.000 0.865 375 R HN 0.709 nan 8.270 nan 0.000 0.469 376 W N 0.087 121.296 121.300 -0.152 0.000 3.305 376 W HA 0.243 4.903 4.660 0.000 0.000 0.392 376 W C -0.490 175.893 176.519 -0.227 0.000 1.121 376 W CA -0.935 56.084 57.345 -0.543 0.000 1.909 376 W CB 0.226 29.400 29.460 -0.477 0.000 1.065 376 W HN -0.004 nan 8.180 nan 0.000 0.714 377 Y N 0.745 121.100 120.300 0.092 0.000 2.346 377 Y HA 0.494 5.044 4.550 0.000 0.000 0.332 377 Y C -0.407 175.642 175.900 0.249 0.000 0.985 377 Y CA -1.247 56.948 58.100 0.158 0.000 1.112 377 Y CB 1.451 39.943 38.460 0.053 0.000 1.170 377 Y HN -0.310 nan 8.280 nan 0.000 0.447 378 S N 6.982 122.547 115.700 -0.225 0.000 2.451 378 S HA 0.559 5.029 4.470 0.000 0.000 0.301 378 S C -0.189 174.346 174.600 -0.108 0.000 1.116 378 S CA -0.878 57.268 58.200 -0.090 0.000 1.093 378 S CB 0.245 63.407 63.200 -0.064 0.000 1.017 378 S HN 0.668 nan 8.310 nan 0.000 0.482 379 M N 3.745 123.365 119.600 0.034 0.000 2.198 379 M HA 0.136 4.616 4.480 0.000 0.000 0.292 379 M C 1.390 177.598 176.300 -0.153 0.000 1.150 379 M CA 0.541 55.878 55.300 0.061 0.000 1.168 379 M CB -0.153 32.483 32.600 0.060 0.000 1.388 379 M HN 0.775 nan 8.290 nan 0.000 0.447 380 K N 0.660 120.722 120.400 -0.564 0.000 2.190 380 K HA 0.103 4.423 4.320 0.000 0.000 0.202 380 K C 0.082 176.458 176.600 -0.374 0.000 1.045 380 K CA 0.892 56.526 56.287 -1.087 0.000 0.976 380 K CB 0.651 32.258 32.500 -1.489 0.000 0.849 380 K HN 0.491 nan 8.250 nan 0.000 0.468 381 K N 0.134 120.388 120.400 -0.244 0.000 2.395 381 K HA 0.342 4.662 4.320 0.000 0.000 0.247 381 K C -1.270 175.254 176.600 -0.127 0.000 0.973 381 K CA -0.730 55.473 56.287 -0.140 0.000 0.828 381 K CB 2.347 34.759 32.500 -0.146 0.000 1.272 381 K HN -0.131 nan 8.250 nan 0.000 0.439 382 T N 0.645 115.119 114.554 -0.134 0.000 2.923 382 T HA 0.468 4.818 4.350 0.000 0.000 0.311 382 T C -1.590 172.992 174.700 -0.197 0.000 1.183 382 T CA -0.558 61.441 62.100 -0.169 0.000 1.020 382 T CB 1.888 70.664 68.868 -0.154 0.000 1.165 382 T HN 0.584 nan 8.240 nan 0.000 0.482 383 T N 3.028 117.434 114.554 -0.248 0.000 3.237 383 T HA 0.479 4.829 4.350 0.000 0.000 0.319 383 T C -0.953 173.524 174.700 -0.371 0.000 1.037 383 T CA -0.628 61.296 62.100 -0.293 0.000 1.048 383 T CB 0.971 69.672 68.868 -0.278 0.000 1.081 383 T HN 0.452 nan 8.240 nan 0.000 0.455 384 M N 4.040 123.341 119.600 -0.498 0.000 2.181 384 M HA 0.532 5.012 4.480 0.000 0.000 0.323 384 M C -0.424 175.343 176.300 -0.888 0.000 1.004 384 M CA -0.689 54.169 55.300 -0.738 0.000 0.941 384 M CB 1.786 33.801 32.600 -0.975 0.000 1.579 384 M HN 0.588 nan 8.290 nan 0.000 0.427 385 K N 3.715 123.817 120.400 -0.497 0.000 2.532 385 K HA 0.870 5.190 4.320 0.000 0.000 0.265 385 K C -1.384 175.365 176.600 0.248 0.000 0.948 385 K CA -0.968 55.254 56.287 -0.108 0.000 0.842 385 K CB 2.321 34.784 32.500 -0.063 0.000 1.392 385 K HN 0.766 nan 8.250 nan 0.000 0.436 386 I N -1.190 119.663 120.570 0.472 0.000 3.002 386 I HA 0.756 4.926 4.170 0.000 0.000 0.310 386 I C -0.914 175.437 176.117 0.389 0.000 1.087 386 I CA -1.312 60.285 61.300 0.495 0.000 1.017 386 I CB 2.080 40.305 38.000 0.375 0.000 1.226 386 I HN 0.809 nan 8.210 nan 0.000 0.443 387 I N 2.196 122.877 120.570 0.185 0.000 2.842 387 I HA 0.447 4.617 4.170 0.000 0.000 0.297 387 I C -2.827 173.278 176.117 -0.019 0.000 1.380 387 I CA -2.037 59.174 61.300 -0.150 0.000 1.018 387 I CB 3.255 40.609 38.000 -1.077 0.000 1.311 387 I HN 0.402 nan 8.210 nan 0.000 0.439 388 P HA 0.038 nan 4.420 nan 0.000 0.264 388 P C 0.293 177.541 177.300 -0.087 0.000 1.193 388 P CA 0.099 62.987 63.100 -0.352 0.000 0.763 388 P CB 0.235 31.714 31.700 -0.368 0.000 0.810 389 F N 4.864 124.702 119.950 -0.187 0.000 2.085 389 F HA -0.321 4.206 4.527 0.000 0.000 0.299 389 F C 1.840 177.577 175.800 -0.104 0.000 1.096 389 F CA 2.385 60.326 58.000 -0.098 0.000 1.227 389 F CB -1.495 37.476 39.000 -0.049 0.000 0.983 389 F HN 0.437 nan 8.300 nan 0.000 0.482 390 N N -0.005 118.663 118.700 -0.054 0.000 2.182 390 N HA -0.264 4.476 4.740 0.000 0.000 0.192 390 N C 1.511 176.928 175.510 -0.155 0.000 1.007 390 N CA 1.700 54.662 53.050 -0.146 0.000 0.873 390 N CB -0.558 37.863 38.487 -0.110 0.000 0.998 390 N HN 0.151 nan 8.380 nan 0.000 0.436 391 R N 0.351 120.763 120.500 -0.146 0.000 2.120 391 R HA 0.066 4.406 4.340 0.000 0.000 0.234 391 R C 0.383 176.608 176.300 -0.126 0.000 1.123 391 R CA 0.383 56.392 56.100 -0.151 0.000 0.975 391 R CB -0.891 29.279 30.300 -0.218 0.000 0.866 391 R HN 0.406 nan 8.270 nan 0.000 0.446 392 L N 2.893 124.041 121.223 -0.124 0.000 2.363 392 L HA 0.067 4.407 4.340 0.000 0.000 0.286 392 L C -0.011 176.761 176.870 -0.163 0.000 1.106 392 L CA 0.057 54.838 54.840 -0.099 0.000 0.859 392 L CB -0.081 41.958 42.059 -0.032 0.000 1.223 392 L HN 0.239 nan 8.230 nan 0.000 0.446 393 T N 0.000 114.490 114.554 -0.107 0.000 3.816 393 T HA 0.000 4.350 4.350 0.000 0.000 0.228 393 T CA 0.000 62.037 62.100 -0.105 0.000 1.349 393 T CB 0.000 68.799 68.868 -0.115 0.000 0.612 393 T HN 0.000 nan 8.240 nan 0.000 0.658