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 3lw5_1_2 DATA FIRST_RESID 94 DATA SEQUENCE SDPESLRWNV QAELVHSRWA MLGAAGIFIP EFLTKLGILN TPSWYTAGEQ DATA SEQUENCE EYFTDTTTLF IVELVFIGWA EGRRWADILN PGCVNTDPIF PNNKLTGTDV DATA SEQUENCE GYPGGLWFDP LGWGSASPQK LKELRTKEIK NGRLAMLAVM GAWFQHIYTG DATA SEQUENCE TGPIDNLFAH LADPGHATIF AAFTPK 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 94 S HA 0.000 nan 4.470 nan 0.000 0.327 94 S C 0.000 174.592 174.600 -0.014 0.000 1.055 94 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 94 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 95 D N 1.721 122.113 120.400 -0.013 0.000 10.666 95 D HA 0.042 4.682 4.640 0.000 0.000 0.318 95 D C -2.991 173.299 176.300 -0.017 0.000 3.151 95 D CA 0.259 54.251 54.000 -0.014 0.000 2.791 95 D CB -0.902 39.889 40.800 -0.016 0.000 1.234 95 D HN 0.355 nan 8.370 nan 0.000 0.951 96 P HA 0.261 nan 4.420 nan 0.000 0.272 96 P C -0.353 176.933 177.300 -0.024 0.000 1.230 96 P CA -0.254 62.837 63.100 -0.016 0.000 0.788 96 P CB 0.466 32.160 31.700 -0.011 0.000 0.949 97 E N 0.806 120.989 120.200 -0.029 0.000 2.073 97 E HA 0.192 4.542 4.350 0.000 0.000 0.269 97 E C -0.201 176.379 176.600 -0.033 0.000 0.917 97 E CA -0.410 55.965 56.400 -0.043 0.000 0.757 97 E CB 1.128 30.788 29.700 -0.066 0.000 1.111 97 E HN 0.198 nan 8.360 nan 0.000 0.410 98 S N 3.055 118.739 115.700 -0.026 0.000 2.368 98 S HA -0.125 4.345 4.470 0.000 0.000 0.225 98 S C 1.800 176.394 174.600 -0.011 0.000 1.030 98 S CA 0.784 58.978 58.200 -0.010 0.000 0.999 98 S CB -0.248 62.950 63.200 -0.004 0.000 0.844 98 S HN 0.530 nan 8.310 nan 0.000 0.459 99 L N 1.061 122.251 121.223 -0.055 0.000 2.189 99 L HA -0.228 4.112 4.340 0.000 0.000 0.214 99 L C 2.302 179.186 176.870 0.023 0.000 1.097 99 L CA 1.781 56.592 54.840 -0.050 0.000 0.764 99 L CB -0.607 41.389 42.059 -0.106 0.000 0.900 99 L HN 0.536 nan 8.230 nan 0.000 0.436 100 R N -3.271 117.290 120.500 0.101 0.000 3.489 100 R HA -0.283 4.058 4.340 0.000 0.000 0.489 100 R C 0.587 177.037 176.300 0.250 0.000 0.770 100 R CA 1.040 57.253 56.100 0.189 0.000 1.404 100 R CB -3.315 27.041 30.300 0.094 0.000 2.091 100 R HN 0.524 nan 8.270 nan 0.000 0.456 101 W N -0.237 121.025 121.300 -0.062 0.000 5.271 101 W HA -0.231 4.429 4.660 0.000 0.000 0.364 101 W C 0.567 177.026 176.519 -0.101 0.000 1.342 101 W CA 0.948 58.224 57.345 -0.116 0.000 0.899 101 W CB -1.689 27.684 29.460 -0.146 0.000 2.450 101 W HN 0.674 nan 8.180 nan 0.000 1.508 102 N N -0.053 118.663 118.700 0.025 0.000 2.446 102 N HA -0.057 4.683 4.740 0.000 0.000 0.179 102 N C 1.884 177.411 175.510 0.028 0.000 1.054 102 N CA 1.174 54.199 53.050 -0.043 0.000 0.905 102 N CB -0.275 38.219 38.487 0.011 0.000 0.973 102 N HN 0.309 nan 8.380 nan 0.000 0.448 103 V N 1.305 121.289 119.914 0.117 0.000 2.252 103 V HA -0.322 3.798 4.120 0.000 0.000 0.249 103 V C 1.640 177.817 176.094 0.138 0.000 1.056 103 V CA 1.964 64.341 62.300 0.128 0.000 1.022 103 V CB -0.432 31.471 31.823 0.133 0.000 0.641 103 V HN 0.265 nan 8.190 nan 0.000 0.445 104 Q N 0.580 120.465 119.800 0.142 0.000 2.344 104 Q HA -0.217 4.123 4.340 0.000 0.000 0.212 104 Q C 2.159 178.271 176.000 0.186 0.000 0.991 104 Q CA 2.062 57.953 55.803 0.146 0.000 0.897 104 Q CB -0.980 27.844 28.738 0.143 0.000 0.915 104 Q HN 0.817 nan 8.270 nan 0.000 0.438 105 A N 0.568 123.527 122.820 0.232 0.000 1.930 105 A HA -0.246 4.074 4.320 0.000 0.000 0.217 105 A C 2.049 179.774 177.584 0.235 0.000 1.175 105 A CA 1.514 53.769 52.037 0.363 0.000 0.627 105 A CB -0.524 18.783 19.000 0.512 0.000 0.815 105 A HN 0.537 nan 8.150 nan 0.000 0.443 106 E N 0.443 120.747 120.200 0.174 0.000 2.077 106 E HA -0.220 4.130 4.350 0.000 0.000 0.193 106 E C 1.910 178.611 176.600 0.167 0.000 0.989 106 E CA 1.672 58.160 56.400 0.146 0.000 0.800 106 E CB -0.424 29.340 29.700 0.107 0.000 0.746 106 E HN 0.617 nan 8.360 nan 0.000 0.452 107 L N -0.442 120.862 121.223 0.134 0.000 2.093 107 L HA -0.057 4.283 4.340 0.000 0.000 0.208 107 L C 2.266 179.195 176.870 0.099 0.000 1.085 107 L CA 1.268 56.171 54.840 0.105 0.000 0.755 107 L CB -0.920 41.194 42.059 0.091 0.000 0.904 107 L HN -0.009 nan 8.230 nan 0.000 0.435 108 V N 0.664 120.650 119.914 0.121 0.000 2.667 108 V HA -0.236 3.884 4.120 0.000 0.000 0.252 108 V C 2.791 178.941 176.094 0.092 0.000 1.065 108 V CA 1.750 64.117 62.300 0.112 0.000 1.083 108 V CB -1.271 30.636 31.823 0.140 0.000 0.692 108 V HN 0.774 nan 8.190 nan 0.000 0.468 109 H N 0.275 119.280 119.070 -0.108 0.000 2.387 109 H HA -0.144 4.412 4.556 0.000 0.000 0.299 109 H C 2.263 177.591 175.328 -0.001 0.000 1.099 109 H CA 1.928 57.857 56.048 -0.198 0.000 1.315 109 H CB 0.147 29.781 29.762 -0.213 0.000 1.380 109 H HN 0.438 nan 8.280 nan 0.000 0.513 110 S N -0.064 115.564 115.700 -0.121 0.000 2.402 110 S HA -0.119 4.351 4.470 0.000 0.000 0.229 110 S C 2.643 177.195 174.600 -0.080 0.000 1.021 110 S CA 1.330 59.442 58.200 -0.146 0.000 0.974 110 S CB -0.311 62.886 63.200 -0.006 0.000 0.800 110 S HN 0.679 nan 8.310 nan 0.000 0.484 111 R N 0.478 120.976 120.500 -0.004 0.000 2.081 111 R HA -0.096 4.244 4.340 0.000 0.000 0.235 111 R C 1.782 178.083 176.300 0.001 0.000 1.131 111 R CA 1.787 57.885 56.100 -0.004 0.000 0.960 111 R CB -1.867 28.438 30.300 0.007 0.000 0.856 111 R HN 0.597 nan 8.270 nan 0.000 0.436 112 W N 0.426 121.607 121.300 -0.200 0.000 2.355 112 W HA 0.058 4.718 4.660 0.000 0.000 0.309 112 W C 2.888 179.305 176.519 -0.171 0.000 1.206 112 W CA 1.823 59.061 57.345 -0.178 0.000 1.284 112 W CB -0.593 28.738 29.460 -0.214 0.000 1.145 112 W HN 0.476 nan 8.180 nan 0.000 0.502 113 A N -0.734 122.073 122.820 -0.022 0.000 1.902 113 A HA -0.221 4.099 4.320 0.000 0.000 0.217 113 A C 1.858 179.422 177.584 -0.033 0.000 1.181 113 A CA 2.357 54.357 52.037 -0.061 0.000 0.623 113 A CB -0.696 18.198 19.000 -0.178 0.000 0.818 113 A HN 0.203 nan 8.150 nan 0.000 0.443 114 M N -1.043 118.526 119.600 -0.051 0.000 2.236 114 M HA 0.133 4.613 4.480 0.000 0.000 0.266 114 M C 2.038 178.308 176.300 -0.050 0.000 1.070 114 M CA 0.942 56.209 55.300 -0.056 0.000 1.137 114 M CB -0.668 31.893 32.600 -0.065 0.000 1.378 114 M HN 0.456 nan 8.290 nan 0.000 0.426 115 L N -0.482 120.716 121.223 -0.041 0.000 2.083 115 L HA -0.080 4.260 4.340 0.000 0.000 0.209 115 L C 2.188 179.065 176.870 0.011 0.000 1.083 115 L CA 1.631 56.456 54.840 -0.024 0.000 0.752 115 L CB -0.786 41.233 42.059 -0.066 0.000 0.899 115 L HN 0.401 nan 8.230 nan 0.000 0.433 116 G N -1.033 107.764 108.800 -0.005 0.000 2.408 116 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 116 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 116 G C 1.589 176.524 174.900 0.059 0.000 1.150 116 G CA 0.572 45.684 45.100 0.020 0.000 0.776 116 G HN 0.557 nan 8.290 nan 0.000 0.542 117 A N 0.994 123.836 122.820 0.037 0.000 2.070 117 A HA 0.327 4.647 4.320 0.000 0.000 0.220 117 A C 2.716 180.373 177.584 0.121 0.000 1.159 117 A CA 1.886 53.944 52.037 0.034 0.000 0.656 117 A CB -0.503 18.473 19.000 -0.040 0.000 0.800 117 A HN 0.683 nan 8.150 nan 0.000 0.453 118 A N -0.198 122.753 122.820 0.220 0.000 1.902 118 A HA 0.083 4.403 4.320 0.000 0.000 0.217 118 A C 2.419 180.479 177.584 0.794 0.000 1.181 118 A CA 1.898 54.513 52.037 0.963 0.000 0.623 118 A CB -1.408 17.914 19.000 0.537 0.000 0.818 118 A HN 0.740 nan 8.150 nan 0.000 0.443 119 G N 0.871 109.823 108.800 0.255 0.000 2.469 119 G HA2 -0.269 3.692 3.960 0.000 0.000 0.219 119 G HA3 -0.269 3.692 3.960 0.000 0.000 0.219 119 G C 1.541 176.454 174.900 0.022 0.000 1.150 119 G CA 1.425 46.548 45.100 0.038 0.000 0.763 119 G HN 0.869 nan 8.290 nan 0.000 0.561 120 I N -0.967 119.703 120.570 0.167 0.000 2.113 120 I HA -0.096 4.074 4.170 0.000 0.000 0.238 120 I C 2.752 178.936 176.117 0.110 0.000 1.070 120 I CA 1.900 63.254 61.300 0.091 0.000 1.332 120 I CB -0.796 37.266 38.000 0.102 0.000 1.044 120 I HN 0.258 nan 8.210 nan 0.000 0.402 121 F N 0.798 120.742 119.950 -0.009 0.000 2.075 121 F HA -0.068 4.460 4.527 0.000 0.000 0.297 121 F C 2.342 178.207 175.800 0.109 0.000 1.113 121 F CA 0.871 58.918 58.000 0.078 0.000 1.218 121 F CB -1.093 37.971 39.000 0.107 0.000 0.984 121 F HN 0.016 nan 8.300 nan 0.000 0.472 122 I N 1.868 121.977 120.570 -0.767 0.000 2.179 122 I HA -0.122 4.048 4.170 0.000 0.000 0.242 122 I C -0.616 175.377 176.117 -0.207 0.000 1.088 122 I CA 1.417 62.430 61.300 -0.477 0.000 1.357 122 I CB -1.347 36.258 38.000 -0.658 0.000 1.051 122 I HN 0.068 nan 8.210 nan 0.000 0.409 123 P HA -0.189 nan 4.420 nan 0.000 0.214 123 P C 1.437 178.663 177.300 -0.123 0.000 1.162 123 P CA 1.704 64.714 63.100 -0.150 0.000 0.874 123 P CB -0.401 31.207 31.700 -0.154 0.000 0.784 124 E N -0.689 119.406 120.200 -0.175 0.000 2.058 124 E HA -0.214 4.137 4.350 0.000 0.000 0.194 124 E C 1.780 178.264 176.600 -0.193 0.000 0.997 124 E CA 1.254 57.506 56.400 -0.246 0.000 0.801 124 E CB -1.280 28.172 29.700 -0.414 0.000 0.746 124 E HN 0.105 nan 8.360 nan 0.000 0.450 125 F N 1.540 121.449 119.950 -0.068 0.000 2.186 125 F HA 0.017 4.544 4.527 0.000 0.000 0.299 125 F C 2.378 178.155 175.800 -0.039 0.000 1.090 125 F CA 0.827 58.801 58.000 -0.042 0.000 1.307 125 F CB -0.455 38.524 39.000 -0.034 0.000 1.019 125 F HN -0.046 nan 8.300 nan 0.000 0.489 126 L N -0.352 120.938 121.223 0.112 0.000 2.043 126 L HA -0.266 4.074 4.340 0.000 0.000 0.212 126 L C 2.013 178.915 176.870 0.054 0.000 1.075 126 L CA 1.859 56.725 54.840 0.044 0.000 0.752 126 L CB -1.765 40.285 42.059 -0.015 0.000 0.891 126 L HN 0.433 nan 8.230 nan 0.000 0.432 127 T N -5.026 109.547 114.554 0.033 0.000 8.709 127 T HA -0.376 3.974 4.350 0.000 0.000 0.337 127 T C 0.824 175.545 174.700 0.035 0.000 1.937 127 T CA 1.348 63.469 62.100 0.035 0.000 2.878 127 T CB -1.164 67.775 68.868 0.118 0.000 2.537 127 T HN 0.321 nan 8.240 nan 0.000 1.198 128 K N -0.392 120.024 120.400 0.027 0.000 3.509 128 K HA -0.091 4.229 4.320 0.000 0.000 0.302 128 K C 0.678 177.297 176.600 0.031 0.000 1.355 128 K CA 0.931 57.230 56.287 0.020 0.000 0.953 128 K CB -2.394 30.115 32.500 0.015 0.000 1.321 128 K HN 1.219 nan 8.250 nan 0.000 0.461 129 L N -0.540 120.714 121.223 0.053 0.000 3.954 129 L HA -0.257 4.083 4.340 0.000 0.000 0.462 129 L C 0.982 177.879 176.870 0.044 0.000 1.195 129 L CA 0.697 55.570 54.840 0.055 0.000 0.739 129 L CB -2.031 40.046 42.059 0.030 0.000 1.599 129 L HN 0.508 nan 8.230 nan 0.000 0.838 130 G N 0.534 109.367 108.800 0.054 0.000 2.469 130 G HA2 0.164 4.124 3.960 0.000 0.000 0.229 130 G HA3 0.164 4.124 3.960 0.000 0.000 0.229 130 G C 0.682 175.599 174.900 0.028 0.000 1.222 130 G CA 0.173 45.296 45.100 0.039 0.000 0.861 130 G HN 0.575 nan 8.290 nan 0.000 0.538 131 I N 1.377 121.960 120.570 0.020 0.000 4.263 131 I HA 0.113 4.283 4.170 0.000 0.000 0.335 131 I C 0.779 176.903 176.117 0.013 0.000 1.389 131 I CA -0.206 61.105 61.300 0.019 0.000 1.156 131 I CB 0.155 38.167 38.000 0.021 0.000 1.510 131 I HN 0.538 nan 8.210 nan 0.000 0.566 132 L N -0.417 120.813 121.223 0.011 0.000 2.824 132 L HA -0.359 3.981 4.340 0.000 0.000 0.395 132 L C 0.437 177.313 176.870 0.011 0.000 1.064 132 L CA 1.780 56.624 54.840 0.008 0.000 3.242 132 L CB -1.493 40.570 42.059 0.008 0.000 0.821 132 L HN 0.603 nan 8.230 nan 0.000 0.792 133 N N -3.533 115.176 118.700 0.014 0.000 6.179 133 N HA 0.034 4.774 4.740 0.000 0.000 0.408 133 N C -0.626 174.896 175.510 0.021 0.000 1.325 133 N CA 0.680 53.741 53.050 0.018 0.000 2.027 133 N CB -0.286 38.211 38.487 0.016 0.000 0.695 133 N HN 0.494 nan 8.380 nan 0.000 0.489 134 T N -0.336 114.234 114.554 0.027 0.000 2.938 134 T HA 0.776 5.126 4.350 0.000 0.000 0.285 134 T C -2.621 172.105 174.700 0.043 0.000 1.028 134 T CA -0.956 61.163 62.100 0.032 0.000 1.005 134 T CB 0.941 69.827 68.868 0.030 0.000 1.157 134 T HN 0.403 nan 8.240 nan 0.000 0.550 135 P HA 0.457 nan 4.420 nan 0.000 0.300 135 P C -1.659 175.698 177.300 0.096 0.000 1.375 135 P CA -0.542 62.595 63.100 0.062 0.000 0.864 135 P CB 0.902 32.628 31.700 0.045 0.000 0.958 136 S N 1.859 117.639 115.700 0.132 0.000 2.502 136 S HA 0.247 4.717 4.470 0.000 0.000 0.304 136 S C 0.266 175.038 174.600 0.288 0.000 1.097 136 S CA -0.741 57.581 58.200 0.203 0.000 1.045 136 S CB 1.405 64.739 63.200 0.222 0.000 1.019 136 S HN 0.539 nan 8.310 nan 0.000 0.481 137 W N 4.660 126.022 121.300 0.104 0.000 2.476 137 W HA 0.126 4.786 4.660 0.000 0.000 0.281 137 W C 0.563 177.153 176.519 0.119 0.000 1.230 137 W CA -0.401 56.995 57.345 0.085 0.000 1.287 137 W CB -0.622 28.872 29.460 0.057 0.000 1.108 137 W HN 0.816 nan 8.180 nan 0.000 0.567 138 Y N 2.195 122.439 120.300 -0.094 0.000 2.702 138 Y HA 0.342 4.892 4.550 0.000 0.000 0.336 138 Y C 0.769 176.586 175.900 -0.138 0.000 1.235 138 Y CA 0.611 58.558 58.100 -0.254 0.000 1.492 138 Y CB 0.186 38.542 38.460 -0.173 0.000 1.308 138 Y HN 0.034 nan 8.280 nan 0.000 0.589 139 T N 1.258 115.593 114.554 -0.364 0.000 1.232 139 T HA 0.073 4.423 4.350 0.000 0.000 0.705 139 T C -0.972 173.574 174.700 -0.257 0.000 1.026 139 T CA -0.351 61.614 62.100 -0.224 0.000 3.709 139 T CB -1.195 67.624 68.868 -0.080 0.000 2.331 139 T HN 1.607 nan 8.240 nan 0.000 0.390 140 A N 0.450 123.252 122.820 -0.029 0.000 2.328 140 A HA 0.634 4.954 4.320 0.000 0.000 0.284 140 A C 1.508 179.103 177.584 0.019 0.000 1.160 140 A CA 0.894 52.922 52.037 -0.015 0.000 0.818 140 A CB -0.129 18.910 19.000 0.066 0.000 1.087 140 A HN 2.577 nan 8.150 nan 0.000 0.504 141 G N 0.220 108.962 108.800 -0.097 0.000 2.141 141 G HA2 -0.014 3.946 3.960 0.000 0.000 0.231 141 G HA3 -0.014 3.946 3.960 0.000 0.000 0.231 141 G C 0.680 175.287 174.900 -0.488 0.000 0.984 141 G CA 1.180 46.032 45.100 -0.413 0.000 0.660 141 G HN 1.384 nan 8.290 nan 0.000 0.525 142 E N -0.139 119.898 120.200 -0.272 0.000 2.015 142 E HA 0.075 4.425 4.350 0.000 0.000 0.191 142 E C 1.534 178.072 176.600 -0.103 0.000 0.991 142 E CA 1.720 58.021 56.400 -0.164 0.000 0.802 142 E CB -0.579 29.062 29.700 -0.097 0.000 0.759 142 E HN 0.937 nan 8.360 nan 0.000 0.447 143 Q N -0.895 118.841 119.800 -0.106 0.000 3.394 143 Q HA 0.328 4.668 4.340 0.000 0.000 0.285 143 Q C -0.908 174.991 176.000 -0.168 0.000 0.866 143 Q CA -0.268 55.454 55.803 -0.134 0.000 0.844 143 Q CB 1.428 30.075 28.738 -0.151 0.000 1.472 143 Q HN 0.165 nan 8.270 nan 0.000 0.401 144 E N -0.050 120.088 120.200 -0.103 0.000 2.419 144 E HA 0.113 4.463 4.350 0.000 0.000 0.190 144 E C -0.690 175.896 176.600 -0.025 0.000 1.040 144 E CA -0.444 55.911 56.400 -0.074 0.000 0.900 144 E CB -0.184 29.506 29.700 -0.017 0.000 1.054 144 E HN 0.540 nan 8.360 nan 0.000 0.462 145 Y N -0.344 119.884 120.300 -0.120 0.000 4.457 145 Y HA -0.332 4.218 4.550 0.000 0.000 0.240 145 Y C -0.449 175.151 175.900 -0.501 0.000 1.133 145 Y CA -0.169 57.667 58.100 -0.440 0.000 2.074 145 Y CB -1.380 36.828 38.460 -0.420 0.000 1.625 145 Y HN 0.008 nan 8.280 nan 0.000 0.704 146 F N -3.742 116.297 119.950 0.149 0.000 2.183 146 F HA -0.251 4.277 4.527 0.000 0.000 0.318 146 F C 0.945 176.846 175.800 0.168 0.000 0.810 146 F CA 0.055 58.150 58.000 0.158 0.000 0.912 146 F CB -1.653 37.460 39.000 0.189 0.000 4.135 146 F HN -0.093 nan 8.300 nan 0.000 0.137 147 T N -1.344 113.495 114.554 0.475 0.000 3.174 147 T HA 0.163 4.513 4.350 0.000 0.000 0.252 147 T C 0.644 175.503 174.700 0.264 0.000 0.984 147 T CA 1.061 63.368 62.100 0.346 0.000 1.113 147 T CB 0.380 69.519 68.868 0.452 0.000 1.088 147 T HN 0.524 nan 8.240 nan 0.000 0.442 148 D N 0.182 120.736 120.400 0.256 0.000 3.084 148 D HA 0.181 4.821 4.640 0.000 0.000 0.294 148 D C 1.619 178.018 176.300 0.166 0.000 1.165 148 D CA 1.947 56.051 54.000 0.174 0.000 1.008 148 D CB -0.130 40.741 40.800 0.118 0.000 1.266 148 D HN 0.508 nan 8.370 nan 0.000 0.449 149 T N -1.480 113.168 114.554 0.157 0.000 13.957 149 T HA -0.364 3.986 4.350 0.000 0.000 0.419 149 T C 1.578 176.335 174.700 0.095 0.000 1.441 149 T CA 2.510 64.687 62.100 0.128 0.000 2.339 149 T CB -1.774 67.196 68.868 0.169 0.000 2.770 149 T HN 0.119 nan 8.240 nan 0.000 0.371 150 T N 1.293 115.902 114.554 0.092 0.000 3.009 150 T HA 0.120 4.470 4.350 0.000 0.000 0.258 150 T C 2.318 177.116 174.700 0.163 0.000 1.063 150 T CA 2.505 64.665 62.100 0.100 0.000 1.139 150 T CB -1.053 67.844 68.868 0.047 0.000 0.890 150 T HN 1.092 nan 8.240 nan 0.000 0.471 151 T N 2.588 117.224 114.554 0.137 0.000 2.803 151 T HA -0.118 4.232 4.350 0.000 0.000 0.269 151 T C 2.044 176.830 174.700 0.143 0.000 1.052 151 T CA 1.375 63.553 62.100 0.131 0.000 1.136 151 T CB -0.667 68.268 68.868 0.111 0.000 0.864 151 T HN 0.354 nan 8.240 nan 0.000 0.467 152 L N -0.761 120.549 121.223 0.145 0.000 2.079 152 L HA 0.112 4.452 4.340 0.000 0.000 0.210 152 L C 2.206 179.161 176.870 0.143 0.000 1.081 152 L CA 1.681 56.592 54.840 0.119 0.000 0.752 152 L CB -2.451 39.671 42.059 0.105 0.000 0.896 152 L HN 0.252 nan 8.230 nan 0.000 0.433 153 F N 1.692 121.665 119.950 0.037 0.000 2.234 153 F HA -0.113 4.414 4.527 0.000 0.000 0.299 153 F C 2.531 178.364 175.800 0.055 0.000 1.087 153 F CA 1.812 59.835 58.000 0.039 0.000 1.340 153 F CB -0.009 39.013 39.000 0.037 0.000 1.031 153 F HN 0.213 nan 8.300 nan 0.000 0.500 154 I N -1.807 118.905 120.570 0.238 0.000 2.202 154 I HA -0.157 4.013 4.170 0.000 0.000 0.242 154 I C 2.265 178.434 176.117 0.087 0.000 1.091 154 I CA 1.768 63.160 61.300 0.153 0.000 1.368 154 I CB -1.213 36.872 38.000 0.141 0.000 1.058 154 I HN 0.057 nan 8.210 nan 0.000 0.410 155 V N 2.272 122.239 119.914 0.088 0.000 2.343 155 V HA -0.324 3.796 4.120 0.000 0.000 0.247 155 V C 2.715 178.856 176.094 0.079 0.000 1.051 155 V CA 2.662 65.022 62.300 0.100 0.000 1.036 155 V CB -0.809 31.063 31.823 0.082 0.000 0.654 155 V HN 0.815 nan 8.190 nan 0.000 0.451 156 E N -0.359 119.826 120.200 -0.024 0.000 2.097 156 E HA -0.278 4.072 4.350 0.000 0.000 0.196 156 E C 2.040 178.602 176.600 -0.063 0.000 1.000 156 E CA 2.213 58.554 56.400 -0.098 0.000 0.804 156 E CB -0.334 29.219 29.700 -0.246 0.000 0.740 156 E HN 0.509 nan 8.360 nan 0.000 0.454 157 L N 0.936 122.088 121.223 -0.119 0.000 2.072 157 L HA -0.078 4.262 4.340 0.000 0.000 0.205 157 L C 2.792 179.707 176.870 0.076 0.000 1.079 157 L CA 1.513 56.320 54.840 -0.054 0.000 0.752 157 L CB -1.272 40.729 42.059 -0.097 0.000 0.906 157 L HN 0.391 nan 8.230 nan 0.000 0.436 158 V N -1.696 118.281 119.914 0.106 0.000 2.287 158 V HA -0.322 3.798 4.120 0.000 0.000 0.248 158 V C 2.399 178.590 176.094 0.163 0.000 1.053 158 V CA 1.740 64.114 62.300 0.124 0.000 1.027 158 V CB -0.857 31.032 31.823 0.110 0.000 0.646 158 V HN 0.278 nan 8.190 nan 0.000 0.447 159 F N -0.212 119.755 119.950 0.030 0.000 2.134 159 F HA -0.084 4.443 4.527 0.000 0.000 0.299 159 F C 2.134 178.010 175.800 0.126 0.000 1.097 159 F CA 2.368 60.387 58.000 0.032 0.000 1.264 159 F CB -0.111 38.887 39.000 -0.004 0.000 1.001 159 F HN 0.184 nan 8.300 nan 0.000 0.479 160 I N -0.009 120.730 120.570 0.283 0.000 2.286 160 I HA -0.139 4.031 4.170 0.000 0.000 0.245 160 I C 2.790 179.047 176.117 0.234 0.000 1.104 160 I CA 1.457 62.899 61.300 0.237 0.000 1.397 160 I CB -1.515 36.569 38.000 0.140 0.000 1.072 160 I HN 0.120 nan 8.210 nan 0.000 0.417 161 G N -0.573 108.340 108.800 0.190 0.000 2.513 161 G HA2 -0.354 3.606 3.960 0.000 0.000 0.219 161 G HA3 -0.354 3.606 3.960 0.000 0.000 0.219 161 G C 1.632 176.645 174.900 0.189 0.000 1.160 161 G CA 0.970 46.160 45.100 0.151 0.000 0.767 161 G HN 0.506 nan 8.290 nan 0.000 0.571 162 W N 1.751 123.068 121.300 0.028 0.000 2.333 162 W HA 0.002 4.662 4.660 0.000 0.000 0.316 162 W C 2.808 179.357 176.519 0.051 0.000 1.215 162 W CA 2.662 60.016 57.345 0.015 0.000 1.278 162 W CB -0.362 29.074 29.460 -0.040 0.000 1.154 162 W HN 0.268 nan 8.180 nan 0.000 0.486 163 A N -0.063 122.971 122.820 0.357 0.000 1.858 163 A HA -0.250 4.071 4.320 0.000 0.000 0.216 163 A C 2.009 179.679 177.584 0.143 0.000 1.190 163 A CA 1.904 54.051 52.037 0.182 0.000 0.617 163 A CB -1.207 18.003 19.000 0.349 0.000 0.827 163 A HN 0.479 nan 8.150 nan 0.000 0.443 164 E N -0.718 119.611 120.200 0.216 0.000 2.153 164 E HA -0.137 4.213 4.350 0.000 0.000 0.194 164 E C 2.050 178.715 176.600 0.110 0.000 0.988 164 E CA 0.887 57.446 56.400 0.265 0.000 0.811 164 E CB -0.303 29.494 29.700 0.163 0.000 0.746 164 E HN 0.575 nan 8.360 nan 0.000 0.466 165 G N 0.422 109.243 108.800 0.035 0.000 2.402 165 G HA2 -0.204 3.756 3.960 0.000 0.000 0.216 165 G HA3 -0.204 3.756 3.960 0.000 0.000 0.216 165 G C 1.649 176.513 174.900 -0.060 0.000 1.162 165 G CA 0.269 45.359 45.100 -0.017 0.000 0.777 165 G HN 0.098 nan 8.290 nan 0.000 0.539 166 R N -1.326 119.062 120.500 -0.187 0.000 2.404 166 R HA 0.259 4.599 4.340 0.000 0.000 0.237 166 R C 0.475 176.660 176.300 -0.192 0.000 0.907 166 R CA -0.471 55.463 56.100 -0.276 0.000 1.063 166 R CB 0.469 30.419 30.300 -0.583 0.000 1.134 166 R HN 0.107 nan 8.270 nan 0.000 0.529 167 R N -1.248 119.207 120.500 -0.075 0.000 3.876 167 R HA -0.256 4.084 4.340 0.000 0.000 0.488 167 R C 0.347 176.793 176.300 0.244 0.000 0.241 167 R CA 0.732 56.905 56.100 0.121 0.000 1.529 167 R CB -1.423 28.915 30.300 0.063 0.000 1.077 167 R HN 0.138 nan 8.270 nan 0.000 0.529 168 W N 1.115 122.467 121.300 0.086 0.000 2.279 168 W HA -0.291 4.369 4.660 0.000 0.000 0.298 168 W C 2.090 178.606 176.519 -0.005 0.000 1.228 168 W CA 3.245 60.613 57.345 0.038 0.000 1.230 168 W CB -1.222 28.220 29.460 -0.031 0.000 1.138 168 W HN 0.695 nan 8.180 nan 0.000 0.532 169 A N 0.126 123.037 122.820 0.150 0.000 1.892 169 A HA -0.208 4.112 4.320 0.000 0.000 0.218 169 A C 1.045 178.641 177.584 0.020 0.000 1.188 169 A CA 2.239 54.288 52.037 0.020 0.000 0.631 169 A CB -0.763 18.225 19.000 -0.021 0.000 0.822 169 A HN 0.308 nan 8.150 nan 0.000 0.447 170 D N -0.907 119.525 120.400 0.053 0.000 2.513 170 D HA 0.236 4.876 4.640 0.000 0.000 0.295 170 D C 0.725 177.104 176.300 0.132 0.000 1.202 170 D CA -0.096 53.946 54.000 0.071 0.000 0.849 170 D CB -0.691 40.127 40.800 0.031 0.000 1.116 170 D HN 0.516 nan 8.370 nan 0.000 0.502 171 I N -2.083 118.631 120.570 0.241 0.000 2.194 171 I HA -0.183 3.987 4.170 0.000 0.000 0.246 171 I C 0.761 176.972 176.117 0.158 0.000 1.093 171 I CA 1.216 62.679 61.300 0.271 0.000 1.355 171 I CB -0.119 38.160 38.000 0.466 0.000 1.046 171 I HN 0.289 nan 8.210 nan 0.000 0.413 172 L N -0.280 120.999 121.223 0.093 0.000 2.567 172 L HA 0.356 4.696 4.340 0.000 0.000 0.228 172 L C -0.285 176.583 176.870 -0.004 0.000 1.046 172 L CA 0.412 55.277 54.840 0.042 0.000 1.013 172 L CB -0.042 42.037 42.059 0.034 0.000 1.944 172 L HN 0.185 nan 8.230 nan 0.000 0.510 173 N N 2.207 120.880 118.700 -0.044 0.000 2.527 173 N HA 0.505 5.245 4.740 0.000 0.000 0.236 173 N C -2.601 172.863 175.510 -0.078 0.000 0.999 173 N CA -1.164 51.838 53.050 -0.080 0.000 0.935 173 N CB 1.161 39.565 38.487 -0.138 0.000 1.132 173 N HN 0.155 nan 8.380 nan 0.000 0.511 174 P HA 0.502 nan 4.420 nan 0.000 0.310 174 P C 0.419 177.659 177.300 -0.100 0.000 1.363 174 P CA -0.191 62.855 63.100 -0.090 0.000 1.157 174 P CB 2.694 34.342 31.700 -0.086 0.000 1.681 175 G N -0.088 108.645 108.800 -0.112 0.000 4.391 175 G HA2 -0.303 3.658 3.960 0.000 0.000 0.210 175 G HA3 -0.303 3.658 3.960 0.000 0.000 0.210 175 G C 0.183 175.027 174.900 -0.093 0.000 1.547 175 G CA 0.010 45.050 45.100 -0.100 0.000 1.103 175 G HN 0.734 nan 8.290 nan 0.000 0.637 176 C N 0.008 119.256 119.300 -0.087 0.000 4.167 176 C HA 0.152 4.612 4.460 0.000 0.000 0.302 176 C C 0.540 175.487 174.990 -0.072 0.000 1.384 176 C CA 0.779 59.747 59.018 -0.082 0.000 2.041 176 C CB -2.418 25.272 27.740 -0.082 0.000 1.303 176 C HN 1.546 nan 8.230 nan 0.000 0.718 177 V N 0.920 120.794 119.914 -0.067 0.000 3.023 177 V HA 0.586 4.706 4.120 0.000 0.000 0.294 177 V C 0.430 176.493 176.094 -0.051 0.000 1.324 177 V CA -0.058 62.207 62.300 -0.057 0.000 0.979 177 V CB 2.132 33.925 31.823 -0.051 0.000 1.093 177 V HN 0.511 nan 8.190 nan 0.000 0.434 178 N N 1.328 119.999 118.700 -0.048 0.000 1.461 178 N HA -0.255 4.485 4.740 0.000 0.000 0.168 178 N C 1.595 177.082 175.510 -0.039 0.000 0.819 178 N CA 2.642 55.668 53.050 -0.041 0.000 1.102 178 N CB -1.193 37.272 38.487 -0.035 0.000 1.378 178 N HN 1.067 nan 8.380 nan 0.000 0.466 179 T N -2.451 112.083 114.554 -0.034 0.000 2.701 179 T HA 0.067 4.417 4.350 0.000 0.000 0.263 179 T C 0.381 175.065 174.700 -0.028 0.000 1.040 179 T CA 2.019 64.102 62.100 -0.028 0.000 1.147 179 T CB -0.284 68.570 68.868 -0.024 0.000 0.865 179 T HN 0.549 nan 8.240 nan 0.000 0.426 180 D N 1.044 121.426 120.400 -0.030 0.000 2.493 180 D HA 0.577 5.217 4.640 0.000 0.000 0.239 180 D C -2.729 173.551 176.300 -0.033 0.000 1.049 180 D CA -1.564 52.420 54.000 -0.027 0.000 1.008 180 D CB 1.693 42.478 40.800 -0.024 0.000 1.398 180 D HN 0.226 nan 8.370 nan 0.000 0.513 181 P HA 0.397 nan 4.420 nan 0.000 0.301 181 P C -0.153 177.105 177.300 -0.070 0.000 1.338 181 P CA -0.379 62.704 63.100 -0.027 0.000 0.834 181 P CB 1.554 33.259 31.700 0.009 0.000 0.967 182 I N 3.191 123.703 120.570 -0.096 0.000 2.852 182 I HA -0.027 4.143 4.170 0.000 0.000 0.264 182 I C 1.095 177.056 176.117 -0.261 0.000 1.179 182 I CA 0.551 61.715 61.300 -0.228 0.000 1.480 182 I CB -0.459 37.434 38.000 -0.179 0.000 1.111 182 I HN 0.431 nan 8.210 nan 0.000 0.441 183 F N -1.775 118.120 119.950 -0.092 0.000 2.271 183 F HA -0.165 4.362 4.527 0.000 0.000 0.353 183 F C -1.776 173.878 175.800 -0.243 0.000 0.587 183 F CA 0.201 58.100 58.000 -0.167 0.000 1.803 183 F CB -2.939 35.984 39.000 -0.129 0.000 2.380 183 F HN 0.139 nan 8.300 nan 0.000 0.271 184 P HA -0.204 nan 4.420 nan 0.000 0.211 184 P C 1.554 178.747 177.300 -0.178 0.000 1.179 184 P CA 2.623 65.779 63.100 0.093 0.000 0.910 184 P CB -0.058 31.650 31.700 0.013 0.000 0.785 185 N N -1.075 117.504 118.700 -0.202 0.000 2.463 185 N HA -0.064 4.676 4.740 0.000 0.000 0.183 185 N C 1.559 177.003 175.510 -0.110 0.000 1.064 185 N CA 0.593 53.528 53.050 -0.191 0.000 0.879 185 N CB -1.307 37.025 38.487 -0.260 0.000 1.148 185 N HN -0.119 nan 8.380 nan 0.000 0.451 186 N N 0.738 119.372 118.700 -0.111 0.000 2.135 186 N HA -0.081 4.659 4.740 0.000 0.000 0.186 186 N C 0.094 175.568 175.510 -0.061 0.000 1.027 186 N CA 1.149 54.146 53.050 -0.087 0.000 0.849 186 N CB 0.063 38.488 38.487 -0.104 0.000 1.002 186 N HN 0.022 nan 8.380 nan 0.000 0.425 187 K N -1.751 118.617 120.400 -0.055 0.000 3.512 187 K HA -0.094 4.226 4.320 0.000 0.000 0.309 187 K C 0.798 177.361 176.600 -0.061 0.000 1.350 187 K CA 0.557 56.820 56.287 -0.039 0.000 0.960 187 K CB -1.759 30.723 32.500 -0.030 0.000 1.290 187 K HN 0.169 nan 8.250 nan 0.000 0.454 188 L N -0.234 120.947 121.223 -0.070 0.000 2.046 188 L HA -0.090 4.250 4.340 0.000 0.000 0.208 188 L C 2.186 179.013 176.870 -0.072 0.000 1.077 188 L CA 2.347 57.144 54.840 -0.071 0.000 0.747 188 L CB -1.698 40.315 42.059 -0.077 0.000 0.896 188 L HN 0.198 nan 8.230 nan 0.000 0.432 189 T N -0.399 114.111 114.554 -0.074 0.000 2.720 189 T HA -0.010 4.341 4.350 0.000 0.000 0.268 189 T C 1.498 176.159 174.700 -0.065 0.000 1.037 189 T CA 1.311 63.366 62.100 -0.074 0.000 1.144 189 T CB -0.455 68.370 68.868 -0.072 0.000 0.864 189 T HN 0.638 nan 8.240 nan 0.000 0.444 190 G N 0.760 109.526 108.800 -0.057 0.000 2.698 190 G HA2 -0.458 3.502 3.960 0.000 0.000 0.337 190 G HA3 -0.458 3.502 3.960 0.000 0.000 0.337 190 G C 1.319 176.184 174.900 -0.058 0.000 1.286 190 G CA 2.571 47.633 45.100 -0.065 0.000 1.000 190 G HN 0.656 nan 8.290 nan 0.000 0.547 191 T N -0.851 113.668 114.554 -0.057 0.000 2.639 191 T HA 0.064 4.414 4.350 0.000 0.000 0.261 191 T C 1.199 175.873 174.700 -0.044 0.000 1.053 191 T CA 1.794 63.867 62.100 -0.045 0.000 1.158 191 T CB -0.550 68.295 68.868 -0.040 0.000 0.863 191 T HN 1.042 nan 8.240 nan 0.000 0.413 192 D N 0.708 121.081 120.400 -0.046 0.000 2.414 192 D HA 0.155 4.795 4.640 0.000 0.000 0.242 192 D C 1.243 177.492 176.300 -0.085 0.000 1.129 192 D CA -0.168 53.802 54.000 -0.049 0.000 0.885 192 D CB 1.099 41.874 40.800 -0.042 0.000 1.198 192 D HN 0.041 nan 8.370 nan 0.000 0.437 193 V N 3.468 123.303 119.914 -0.131 0.000 2.229 193 V HA 0.004 4.124 4.120 0.000 0.000 0.243 193 V C 2.106 178.094 176.094 -0.176 0.000 1.042 193 V CA 2.182 64.378 62.300 -0.173 0.000 1.000 193 V CB -0.841 30.811 31.823 -0.285 0.000 0.637 193 V HN 0.850 nan 8.190 nan 0.000 0.446 194 G N -3.006 105.656 108.800 -0.229 0.000 2.921 194 G HA2 0.072 4.032 3.960 0.000 0.000 0.213 194 G HA3 0.072 4.032 3.960 0.000 0.000 0.213 194 G C 0.019 174.836 174.900 -0.139 0.000 1.143 194 G CA 0.168 45.162 45.100 -0.176 0.000 0.764 194 G HN 0.351 nan 8.290 nan 0.000 0.542 195 Y N 1.449 121.513 120.300 -0.393 0.000 2.406 195 Y HA 0.518 5.068 4.550 0.000 0.000 0.340 195 Y C -2.517 173.338 175.900 -0.076 0.000 0.975 195 Y CA -3.561 54.447 58.100 -0.155 0.000 1.056 195 Y CB 3.006 41.565 38.460 0.165 0.000 1.210 195 Y HN -0.081 nan 8.280 nan 0.000 0.448 196 P HA 0.382 nan 4.420 nan 0.000 0.300 196 P C 0.423 177.604 177.300 -0.199 0.000 1.375 196 P CA 0.101 63.272 63.100 0.117 0.000 0.864 196 P CB 1.472 33.237 31.700 0.108 0.000 0.958 197 G N 3.178 111.845 108.800 -0.222 0.000 2.199 197 G HA2 -0.290 3.670 3.960 0.000 0.000 0.254 197 G HA3 -0.290 3.670 3.960 0.000 0.000 0.254 197 G C 1.094 175.647 174.900 -0.580 0.000 0.982 197 G CA 0.316 45.201 45.100 -0.358 0.000 0.632 197 G HN 0.687 nan 8.290 nan 0.000 0.529 198 G N -0.568 107.528 108.800 -1.175 0.000 2.446 198 G HA2 0.294 4.254 3.960 0.000 0.000 0.217 198 G HA3 0.294 4.254 3.960 0.000 0.000 0.217 198 G C 0.678 175.480 174.900 -0.163 0.000 1.168 198 G CA 1.807 46.471 45.100 -0.726 0.000 0.771 198 G HN 1.080 nan 8.290 nan 0.000 0.551 199 L N -3.569 117.528 121.223 -0.211 0.000 2.947 199 L HA 0.560 4.900 4.340 0.000 0.000 0.272 199 L C -1.735 174.863 176.870 -0.453 0.000 1.071 199 L CA -1.044 53.706 54.840 -0.150 0.000 0.987 199 L CB 0.820 42.931 42.059 0.086 0.000 1.577 199 L HN 0.207 nan 8.230 nan 0.000 0.373 200 W N 2.052 123.098 121.300 -0.422 0.000 2.085 200 W HA 0.358 5.018 4.660 0.000 0.000 0.392 200 W C 0.771 177.072 176.519 -0.365 0.000 0.862 200 W CA -1.287 55.737 57.345 -0.534 0.000 1.542 200 W CB -1.385 27.923 29.460 -0.253 0.000 1.672 200 W HN 0.364 nan 8.180 nan 0.000 0.309 201 F N 0.193 120.288 119.950 0.242 0.000 2.126 201 F HA -0.156 4.371 4.527 0.000 0.000 0.299 201 F C 1.017 176.929 175.800 0.186 0.000 1.096 201 F CA 0.046 58.158 58.000 0.187 0.000 1.255 201 F CB -1.481 37.620 39.000 0.168 0.000 0.997 201 F HN 0.179 nan 8.300 nan 0.000 0.479 202 D N 2.093 122.719 120.400 0.377 0.000 2.399 202 D HA 0.321 4.961 4.640 0.000 0.000 0.241 202 D C -2.908 173.586 176.300 0.322 0.000 1.133 202 D CA -1.488 52.858 54.000 0.576 0.000 0.890 202 D CB 0.466 41.497 40.800 0.385 0.000 1.201 202 D HN 0.047 nan 8.370 nan 0.000 0.432 203 P HA 0.449 nan 4.420 nan 0.000 0.307 203 P C -0.679 176.745 177.300 0.207 0.000 1.417 203 P CA -0.598 62.628 63.100 0.209 0.000 0.973 203 P CB 1.173 32.972 31.700 0.166 0.000 1.048 204 L N 0.185 121.530 121.223 0.203 0.000 0.632 204 L HA -0.107 4.234 4.340 0.000 0.000 0.356 204 L C 0.788 177.788 176.870 0.217 0.000 0.970 204 L CA 0.119 55.079 54.840 0.200 0.000 1.223 204 L CB -1.397 40.778 42.059 0.192 0.000 0.087 204 L HN 0.630 nan 8.230 nan 0.000 0.098 205 G N -1.043 107.917 108.800 0.267 0.000 2.606 205 G HA2 0.347 4.307 3.960 0.000 0.000 0.252 205 G HA3 0.347 4.307 3.960 0.000 0.000 0.252 205 G C -0.708 174.461 174.900 0.450 0.000 1.206 205 G CA 0.479 45.717 45.100 0.230 0.000 0.861 205 G HN 0.760 nan 8.290 nan 0.000 0.561 206 W N -0.558 120.770 121.300 0.048 0.000 3.140 206 W HA -0.142 4.518 4.660 0.000 0.000 0.448 206 W C 1.161 177.712 176.519 0.053 0.000 1.832 206 W CA 0.109 57.480 57.345 0.043 0.000 0.473 206 W CB -1.259 28.224 29.460 0.039 0.000 2.862 206 W HN 1.212 nan 8.180 nan 0.000 0.445 207 G N 2.930 111.848 108.800 0.198 0.000 2.272 207 G HA2 0.090 4.050 3.960 0.000 0.000 0.280 207 G HA3 0.090 4.050 3.960 0.000 0.000 0.280 207 G C 0.458 175.459 174.900 0.169 0.000 0.571 207 G CA 1.174 46.367 45.100 0.154 0.000 2.012 207 G HN 0.264 nan 8.290 nan 0.000 0.546 208 S N -1.262 114.557 115.700 0.199 0.000 2.607 208 S HA 0.649 5.119 4.470 0.000 0.000 0.273 208 S C 1.046 175.750 174.600 0.173 0.000 1.148 208 S CA -0.023 58.280 58.200 0.172 0.000 0.833 208 S CB 1.675 64.972 63.200 0.161 0.000 1.130 208 S HN 0.650 nan 8.310 nan 0.000 0.470 209 A N 1.260 124.161 122.820 0.135 0.000 1.968 209 A HA 0.157 4.477 4.320 0.000 0.000 0.217 209 A C 1.246 178.905 177.584 0.124 0.000 1.169 209 A CA 1.072 53.188 52.037 0.131 0.000 0.638 209 A CB -0.761 18.300 19.000 0.103 0.000 0.812 209 A HN 1.027 nan 8.150 nan 0.000 0.446 210 S N 0.249 116.015 115.700 0.110 0.000 2.558 210 S HA 0.218 4.688 4.470 0.000 0.000 0.288 210 S C -1.094 173.558 174.600 0.088 0.000 1.318 210 S CA -0.331 57.918 58.200 0.081 0.000 1.056 210 S CB 0.753 63.984 63.200 0.051 0.000 0.853 210 S HN 0.233 nan 8.310 nan 0.000 0.505 211 P HA 0.000 nan 4.420 nan 0.000 0.218 211 P C 0.502 177.821 177.300 0.031 0.000 1.152 211 P CA 0.843 63.976 63.100 0.056 0.000 0.826 211 P CB -0.140 31.587 31.700 0.044 0.000 0.790 212 Q N -3.319 116.486 119.800 0.009 0.000 0.702 212 Q HA -0.086 4.254 4.340 0.000 0.000 0.243 212 Q C 0.282 176.255 176.000 -0.045 0.000 1.087 212 Q CA -0.259 55.521 55.803 -0.038 0.000 0.478 212 Q CB -0.856 27.838 28.738 -0.075 0.000 5.135 212 Q HN -0.254 nan 8.270 nan 0.000 0.307 213 K N 0.433 120.784 120.400 -0.081 0.000 2.063 213 K HA -0.080 4.240 4.320 0.000 0.000 0.208 213 K C 1.819 178.395 176.600 -0.040 0.000 1.048 213 K CA 1.315 57.560 56.287 -0.069 0.000 0.928 213 K CB -0.254 32.188 32.500 -0.096 0.000 0.713 213 K HN 0.427 nan 8.250 nan 0.000 0.442 214 L N 1.659 122.861 121.223 -0.036 0.000 2.042 214 L HA -0.138 4.202 4.340 0.000 0.000 0.210 214 L C 1.083 177.945 176.870 -0.014 0.000 1.076 214 L CA 1.529 56.354 54.840 -0.025 0.000 0.749 214 L CB -0.676 41.372 42.059 -0.018 0.000 0.893 214 L HN 0.282 nan 8.230 nan 0.000 0.432 215 K N -0.010 120.385 120.400 -0.008 0.000 2.367 215 K HA 0.192 4.512 4.320 0.000 0.000 0.263 215 K C 0.361 176.961 176.600 0.001 0.000 1.000 215 K CA -0.421 55.865 56.287 -0.002 0.000 0.891 215 K CB 1.759 34.260 32.500 0.002 0.000 1.117 215 K HN -0.008 nan 8.250 nan 0.000 0.443 216 E N 2.241 122.442 120.200 0.001 0.000 2.106 216 E HA -0.145 4.205 4.350 0.000 0.000 0.192 216 E C 1.807 178.410 176.600 0.005 0.000 0.984 216 E CA 1.223 57.626 56.400 0.005 0.000 0.806 216 E CB -0.290 29.413 29.700 0.004 0.000 0.750 216 E HN 0.685 nan 8.360 nan 0.000 0.458 217 L N 0.156 121.381 121.223 0.003 0.000 1.978 217 L HA -0.238 4.102 4.340 0.000 0.000 0.218 217 L C 2.548 179.421 176.870 0.004 0.000 1.075 217 L CA 1.874 56.715 54.840 0.003 0.000 0.767 217 L CB -0.995 41.065 42.059 0.002 0.000 0.890 217 L HN -0.123 nan 8.230 nan 0.000 0.434 218 R N 0.300 120.803 120.500 0.005 0.000 2.082 218 R HA -0.121 4.219 4.340 0.000 0.000 0.234 218 R C 2.330 178.633 176.300 0.005 0.000 1.136 218 R CA 2.225 58.328 56.100 0.005 0.000 0.935 218 R CB -1.049 29.255 30.300 0.005 0.000 0.842 218 R HN 0.725 nan 8.270 nan 0.000 0.430 219 T N -1.750 112.807 114.554 0.005 0.000 3.040 219 T HA 0.199 4.549 4.350 0.000 0.000 0.266 219 T C 1.499 176.202 174.700 0.004 0.000 1.005 219 T CA -0.413 61.690 62.100 0.004 0.000 0.906 219 T CB 0.407 69.277 68.868 0.003 0.000 1.082 219 T HN -0.065 nan 8.240 nan 0.000 0.531 220 K N 1.602 122.005 120.400 0.006 0.000 2.031 220 K HA -0.085 4.235 4.320 0.000 0.000 0.205 220 K C 2.100 178.703 176.600 0.004 0.000 1.049 220 K CA 1.894 58.185 56.287 0.006 0.000 0.939 220 K CB -0.193 32.312 32.500 0.008 0.000 0.717 220 K HN 0.502 nan 8.250 nan 0.000 0.438 221 E N 1.389 121.591 120.200 0.003 0.000 2.028 221 E HA -0.155 4.195 4.350 0.000 0.000 0.191 221 E C 2.119 178.718 176.600 -0.002 0.000 0.988 221 E CA 1.779 58.179 56.400 0.001 0.000 0.799 221 E CB -0.407 29.294 29.700 0.002 0.000 0.755 221 E HN 0.475 nan 8.360 nan 0.000 0.447 222 I N -1.564 119.006 120.570 -0.001 0.000 2.406 222 I HA -0.038 4.132 4.170 0.000 0.000 0.249 222 I C 2.143 178.253 176.117 -0.012 0.000 1.122 222 I CA 1.021 62.318 61.300 -0.005 0.000 1.431 222 I CB -0.146 37.857 38.000 0.005 0.000 1.087 222 I HN -0.071 nan 8.210 nan 0.000 0.424 223 K N 1.286 121.682 120.400 -0.007 0.000 2.026 223 K HA -0.203 4.117 4.320 0.000 0.000 0.208 223 K C 2.044 178.632 176.600 -0.021 0.000 1.048 223 K CA 2.304 58.582 56.287 -0.014 0.000 0.929 223 K CB -0.315 32.178 32.500 -0.011 0.000 0.713 223 K HN 0.392 nan 8.250 nan 0.000 0.439 224 N N -0.476 118.217 118.700 -0.012 0.000 2.244 224 N HA -0.082 4.658 4.740 0.000 0.000 0.183 224 N C 1.618 177.118 175.510 -0.018 0.000 1.016 224 N CA 1.169 54.213 53.050 -0.011 0.000 0.866 224 N CB -0.070 38.417 38.487 0.000 0.000 0.980 224 N HN 0.243 nan 8.380 nan 0.000 0.430 225 G N -0.254 108.535 108.800 -0.019 0.000 2.471 225 G HA2 -0.220 3.740 3.960 0.000 0.000 0.219 225 G HA3 -0.220 3.740 3.960 0.000 0.000 0.219 225 G C 1.724 176.598 174.900 -0.044 0.000 1.125 225 G CA 0.271 45.357 45.100 -0.023 0.000 0.775 225 G HN 0.129 nan 8.290 nan 0.000 0.548 226 R N -0.077 120.389 120.500 -0.057 0.000 2.127 226 R HA 0.165 4.505 4.340 0.000 0.000 0.217 226 R C 2.330 178.580 176.300 -0.084 0.000 1.074 226 R CA 0.282 56.322 56.100 -0.099 0.000 0.991 226 R CB -0.960 29.285 30.300 -0.093 0.000 0.895 226 R HN 0.383 nan 8.270 nan 0.000 0.450 227 L N 0.446 121.638 121.223 -0.050 0.000 2.012 227 L HA -0.076 4.265 4.340 0.000 0.000 0.210 227 L C 1.986 178.834 176.870 -0.037 0.000 1.073 227 L CA 2.349 57.166 54.840 -0.039 0.000 0.748 227 L CB -0.928 41.120 42.059 -0.018 0.000 0.891 227 L HN 0.167 nan 8.230 nan 0.000 0.431 228 A N -0.437 122.365 122.820 -0.031 0.000 1.855 228 A HA -0.218 4.102 4.320 0.000 0.000 0.215 228 A C 2.338 179.902 177.584 -0.034 0.000 1.191 228 A CA 2.060 54.084 52.037 -0.022 0.000 0.613 228 A CB -0.838 18.154 19.000 -0.013 0.000 0.829 228 A HN 0.605 nan 8.150 nan 0.000 0.442 229 M N -0.233 119.327 119.600 -0.067 0.000 2.082 229 M HA -0.139 4.341 4.480 0.000 0.000 0.258 229 M C 1.761 178.011 176.300 -0.083 0.000 1.069 229 M CA 1.980 57.227 55.300 -0.089 0.000 1.102 229 M CB -1.013 31.484 32.600 -0.171 0.000 1.336 229 M HN 0.274 nan 8.290 nan 0.000 0.404 230 L N 0.834 121.989 121.223 -0.113 0.000 2.046 230 L HA -0.105 4.235 4.340 0.000 0.000 0.208 230 L C 2.915 179.778 176.870 -0.011 0.000 1.077 230 L CA 2.056 56.838 54.840 -0.097 0.000 0.747 230 L CB -2.107 39.894 42.059 -0.098 0.000 0.896 230 L HN 0.451 nan 8.230 nan 0.000 0.432 231 A N -0.817 122.000 122.820 -0.005 0.000 1.883 231 A HA -0.193 4.127 4.320 0.000 0.000 0.217 231 A C 2.508 180.123 177.584 0.051 0.000 1.186 231 A CA 2.057 54.104 52.037 0.018 0.000 0.624 231 A CB -0.939 18.065 19.000 0.006 0.000 0.822 231 A HN 0.216 nan 8.150 nan 0.000 0.444 232 V N -0.014 119.945 119.914 0.074 0.000 2.358 232 V HA -0.241 3.879 4.120 0.000 0.000 0.246 232 V C 2.612 178.899 176.094 0.322 0.000 1.047 232 V CA 2.029 64.423 62.300 0.156 0.000 1.035 232 V CB -0.483 31.445 31.823 0.175 0.000 0.658 232 V HN 0.523 nan 8.190 nan 0.000 0.452 233 M N -0.241 119.504 119.600 0.242 0.000 2.319 233 M HA 0.000 4.480 4.480 0.000 0.000 0.265 233 M C 2.235 178.713 176.300 0.297 0.000 1.068 233 M CA 1.686 57.152 55.300 0.276 0.000 1.118 233 M CB -1.693 30.960 32.600 0.088 0.000 1.395 233 M HN 0.416 nan 8.290 nan 0.000 0.435 234 G N -0.096 108.819 108.800 0.193 0.000 2.421 234 G HA2 0.026 3.986 3.960 0.000 0.000 0.217 234 G HA3 0.026 3.986 3.960 0.000 0.000 0.217 234 G C 1.643 176.610 174.900 0.112 0.000 1.143 234 G CA 0.861 46.075 45.100 0.191 0.000 0.784 234 G HN 0.523 nan 8.290 nan 0.000 0.541 235 A N -0.133 122.736 122.820 0.082 0.000 2.015 235 A HA 0.023 4.343 4.320 0.000 0.000 0.219 235 A C 2.087 179.667 177.584 -0.007 0.000 1.163 235 A CA 1.071 53.091 52.037 -0.029 0.000 0.646 235 A CB -0.547 18.424 19.000 -0.048 0.000 0.806 235 A HN 0.491 nan 8.150 nan 0.000 0.448 236 W N -0.697 120.634 121.300 0.051 0.000 2.388 236 W HA -0.124 4.536 4.660 0.000 0.000 0.294 236 W C 1.964 178.593 176.519 0.183 0.000 1.212 236 W CA 1.416 58.847 57.345 0.143 0.000 1.271 236 W CB -0.406 29.148 29.460 0.156 0.000 1.126 236 W HN 0.509 nan 8.180 nan 0.000 0.535 237 F N 1.504 121.572 119.950 0.195 0.000 2.095 237 F HA -0.285 4.242 4.527 0.000 0.000 0.298 237 F C 2.004 177.690 175.800 -0.190 0.000 1.104 237 F CA 2.085 60.057 58.000 -0.047 0.000 1.232 237 F CB -1.261 37.646 39.000 -0.154 0.000 0.987 237 F HN 0.013 nan 8.300 nan 0.000 0.475 238 Q N -0.581 118.855 119.800 -0.606 0.000 2.077 238 Q HA -0.293 4.047 4.340 0.000 0.000 0.206 238 Q C 2.349 178.457 176.000 0.179 0.000 0.989 238 Q CA 2.083 57.695 55.803 -0.318 0.000 0.853 238 Q CB -0.843 27.741 28.738 -0.257 0.000 0.907 238 Q HN 0.700 nan 8.270 nan 0.000 0.418 239 H N 0.221 119.289 119.070 -0.003 0.000 2.352 239 H HA -0.130 4.427 4.556 0.000 0.000 0.299 239 H C 2.069 177.503 175.328 0.177 0.000 1.097 239 H CA 1.278 57.328 56.048 0.003 0.000 1.311 239 H CB 0.115 29.741 29.762 -0.228 0.000 1.377 239 H HN 0.189 nan 8.280 nan 0.000 0.504 240 I N 0.580 121.349 120.570 0.333 0.000 2.226 240 I HA -0.308 3.862 4.170 0.000 0.000 0.245 240 I C 2.423 178.783 176.117 0.405 0.000 1.100 240 I CA 1.472 62.977 61.300 0.342 0.000 1.374 240 I CB -0.506 37.690 38.000 0.327 0.000 1.057 240 I HN 0.437 nan 8.210 nan 0.000 0.413 241 Y N 0.437 120.918 120.300 0.301 0.000 2.347 241 Y HA 0.200 4.750 4.550 0.000 0.000 0.294 241 Y C 1.334 177.334 175.900 0.167 0.000 1.117 241 Y CA -0.478 57.765 58.100 0.239 0.000 1.184 241 Y CB -1.154 37.457 38.460 0.250 0.000 1.047 241 Y HN -0.058 nan 8.280 nan 0.000 0.546 242 T N 1.015 115.868 114.554 0.499 0.000 2.855 242 T HA 0.307 4.657 4.350 0.000 0.000 0.322 242 T C 1.294 176.040 174.700 0.076 0.000 1.088 242 T CA 1.057 63.203 62.100 0.078 0.000 1.104 242 T CB 0.766 69.703 68.868 0.116 0.000 0.996 242 T HN 0.771 nan 8.240 nan 0.000 0.549 243 G N 0.839 109.645 108.800 0.011 0.000 2.217 243 G HA2 -0.287 3.674 3.960 0.000 0.000 0.246 243 G HA3 -0.287 3.674 3.960 0.000 0.000 0.246 243 G C 0.701 175.615 174.900 0.023 0.000 0.990 243 G CA 0.675 45.792 45.100 0.027 0.000 0.627 243 G HN 2.274 nan 8.290 nan 0.000 0.522 244 T N -2.378 112.191 114.554 0.024 0.000 4.096 244 T HA 0.100 4.451 4.350 0.000 0.000 0.343 244 T C 1.918 176.630 174.700 0.020 0.000 0.756 244 T CA 1.422 63.529 62.100 0.011 0.000 1.914 244 T CB -1.985 66.870 68.868 -0.022 0.000 1.873 244 T HN 2.417 nan 8.240 nan 0.000 0.850 245 G N 2.308 111.125 108.800 0.028 0.000 2.257 245 G HA2 0.394 4.354 3.960 0.000 0.000 0.235 245 G HA3 0.394 4.354 3.960 0.000 0.000 0.235 245 G C -0.486 174.414 174.900 -0.001 0.000 1.225 245 G CA -0.012 45.091 45.100 0.006 0.000 0.878 245 G HN 0.599 nan 8.290 nan 0.000 0.505 246 P HA -0.244 nan 4.420 nan 0.000 0.287 246 P C 0.377 177.679 177.300 0.003 0.000 0.847 246 P CA 0.827 63.925 63.100 -0.003 0.000 0.929 246 P CB -0.579 31.118 31.700 -0.005 0.000 0.951 247 I N 1.818 122.390 120.570 0.004 0.000 2.347 247 I HA 0.262 4.432 4.170 0.000 0.000 0.294 247 I C 0.492 176.611 176.117 0.003 0.000 1.090 247 I CA 0.451 61.753 61.300 0.004 0.000 1.314 247 I CB -1.284 36.719 38.000 0.005 0.000 1.423 247 I HN 0.399 nan 8.210 nan 0.000 0.503 248 D N 4.745 125.148 120.400 0.005 0.000 3.453 248 D HA -0.177 4.463 4.640 0.000 0.000 0.216 248 D C 0.932 177.242 176.300 0.015 0.000 1.223 248 D CA 0.072 54.077 54.000 0.008 0.000 0.689 248 D CB -0.246 40.554 40.800 0.000 0.000 0.449 248 D HN 0.615 nan 8.370 nan 0.000 0.193 249 N N 3.144 121.858 118.700 0.024 0.000 2.120 249 N HA -0.098 4.642 4.740 0.000 0.000 0.188 249 N C 1.856 177.418 175.510 0.087 0.000 1.024 249 N CA 1.771 54.846 53.050 0.043 0.000 0.852 249 N CB -0.045 38.458 38.487 0.026 0.000 1.003 249 N HN 0.638 nan 8.380 nan 0.000 0.424 250 L N -1.485 119.782 121.223 0.074 0.000 6.706 250 L HA -0.301 4.039 4.340 0.000 0.000 0.053 250 L C -0.529 176.454 176.870 0.188 0.000 1.950 250 L CA 2.229 57.137 54.840 0.114 0.000 1.620 250 L CB -1.603 40.523 42.059 0.113 0.000 2.781 250 L HN 0.228 nan 8.230 nan 0.000 1.068 251 F N 0.573 120.491 119.950 -0.053 0.000 2.444 251 F HA 0.810 5.337 4.527 0.000 0.000 0.342 251 F C -0.011 175.728 175.800 -0.102 0.000 1.121 251 F CA -1.236 56.713 58.000 -0.085 0.000 0.997 251 F CB 0.704 39.651 39.000 -0.089 0.000 1.130 251 F HN 0.667 nan 8.300 nan 0.000 0.454 252 A N 3.653 126.293 122.820 -0.299 0.000 2.318 252 A HA 0.481 4.801 4.320 0.000 0.000 0.317 252 A C -0.045 177.233 177.584 -0.510 0.000 1.159 252 A CA -0.598 51.251 52.037 -0.314 0.000 0.799 252 A CB 0.272 19.190 19.000 -0.137 0.000 1.194 252 A HN 0.938 nan 8.150 nan 0.000 0.479 253 H N 2.673 121.494 119.070 -0.414 0.000 2.539 253 H HA 0.146 4.702 4.556 0.000 0.000 0.269 253 H C 1.417 176.647 175.328 -0.163 0.000 0.980 253 H CA 0.741 56.649 56.048 -0.234 0.000 1.152 253 H CB 0.002 29.643 29.762 -0.202 0.000 1.407 253 H HN 0.786 nan 8.280 nan 0.000 0.564 254 L N -0.411 120.750 121.223 -0.103 0.000 6.412 254 L HA -0.460 3.880 4.340 0.000 0.000 0.053 254 L C 0.876 177.731 176.870 -0.025 0.000 2.199 254 L CA 1.911 56.720 54.840 -0.052 0.000 1.611 254 L CB -1.246 40.794 42.059 -0.032 0.000 2.801 254 L HN 0.391 nan 8.230 nan 0.000 1.044 255 A N -0.755 122.059 122.820 -0.011 0.000 3.250 255 A HA -0.164 4.156 4.320 0.000 0.000 0.256 255 A C -0.165 177.420 177.584 0.002 0.000 1.231 255 A CA 1.415 53.449 52.037 -0.004 0.000 1.193 255 A CB -2.136 16.859 19.000 -0.008 0.000 1.149 255 A HN 0.973 nan 8.150 nan 0.000 0.930 256 D N -0.133 120.270 120.400 0.006 0.000 2.308 256 D HA 0.708 5.348 4.640 0.000 0.000 0.242 256 D C -2.766 173.546 176.300 0.021 0.000 1.059 256 D CA -1.421 52.589 54.000 0.017 0.000 0.830 256 D CB 1.283 42.096 40.800 0.022 0.000 1.161 256 D HN 0.240 nan 8.370 nan 0.000 0.494 257 P HA 0.378 nan 4.420 nan 0.000 0.318 257 P C 0.850 178.182 177.300 0.053 0.000 1.443 257 P CA -0.798 62.336 63.100 0.055 0.000 1.190 257 P CB 2.335 34.075 31.700 0.067 0.000 1.641 258 G N 0.221 109.054 108.800 0.055 0.000 2.418 258 G HA2 -0.072 3.888 3.960 0.000 0.000 0.217 258 G HA3 -0.072 3.888 3.960 0.000 0.000 0.217 258 G C -0.073 174.972 174.900 0.241 0.000 1.158 258 G CA 1.303 46.453 45.100 0.084 0.000 0.771 258 G HN 0.576 nan 8.290 nan 0.000 0.545 259 H N -2.681 116.390 119.070 0.002 0.000 2.987 259 H HA 0.581 5.137 4.556 0.000 0.000 0.316 259 H C -0.127 175.205 175.328 0.006 0.000 1.380 259 H CA -0.741 55.309 56.048 0.003 0.000 1.160 259 H CB 0.879 30.642 29.762 0.001 0.000 1.865 259 H HN 0.305 nan 8.280 nan 0.000 0.521 260 A N 0.795 123.606 122.820 -0.014 0.000 2.327 260 A HA 0.604 4.924 4.320 0.000 0.000 0.255 260 A C -0.311 177.278 177.584 0.009 0.000 1.099 260 A CA 0.361 52.375 52.037 -0.038 0.000 0.801 260 A CB 0.154 19.089 19.000 -0.108 0.000 1.062 260 A HN 0.576 nan 8.150 nan 0.000 0.496 261 T N -0.068 114.498 114.554 0.020 0.000 2.903 261 T HA 0.649 4.999 4.350 0.000 0.000 0.299 261 T C -0.426 174.320 174.700 0.077 0.000 1.093 261 T CA 0.142 62.267 62.100 0.043 0.000 1.002 261 T CB 1.175 70.070 68.868 0.045 0.000 1.127 261 T HN 1.037 nan 8.240 nan 0.000 0.488 262 I N -1.162 119.469 120.570 0.102 0.000 3.181 262 I HA 0.840 5.010 4.170 0.000 0.000 0.311 262 I C -1.642 174.631 176.117 0.260 0.000 1.287 262 I CA -1.757 59.622 61.300 0.132 0.000 0.958 262 I CB 2.028 40.044 38.000 0.026 0.000 1.294 262 I HN 0.693 nan 8.210 nan 0.000 0.467 263 F N 1.248 121.274 119.950 0.127 0.000 2.482 263 F HA 0.911 5.438 4.527 0.000 0.000 0.331 263 F C 0.333 176.205 175.800 0.120 0.000 1.115 263 F CA -0.502 57.585 58.000 0.144 0.000 0.955 263 F CB 2.082 41.191 39.000 0.182 0.000 1.136 263 F HN 0.617 nan 8.300 nan 0.000 0.452 264 A N 3.870 126.520 122.820 -0.283 0.000 2.252 264 A HA 0.766 5.086 4.320 0.000 0.000 0.213 264 A C 1.065 178.740 177.584 0.150 0.000 1.188 264 A CA 0.324 52.175 52.037 -0.310 0.000 0.863 264 A CB -0.748 18.144 19.000 -0.180 0.000 0.893 264 A HN 2.294 nan 8.150 nan 0.000 0.495 265 A N -2.765 120.223 122.820 0.280 0.000 6.137 265 A HA 0.323 4.644 4.320 0.000 0.000 0.222 265 A C 0.259 177.997 177.584 0.256 0.000 2.471 265 A CA -0.090 52.086 52.037 0.231 0.000 0.679 265 A CB -1.556 17.547 19.000 0.172 0.000 0.895 265 A HN 1.973 nan 8.150 nan 0.000 0.338 266 F N -1.818 118.162 119.950 0.050 0.000 2.178 266 F HA 0.208 4.735 4.527 0.000 0.000 0.317 266 F C 0.463 176.312 175.800 0.081 0.000 0.129 266 F CA 2.479 60.507 58.000 0.046 0.000 0.909 266 F CB -1.109 37.913 39.000 0.036 0.000 4.119 266 F HN 2.389 nan 8.300 nan 0.000 0.149 267 T N 4.066 118.341 114.554 -0.465 0.000 2.916 267 T HA 0.686 5.036 4.350 0.000 0.000 0.298 267 T C -2.998 170.633 174.700 -1.781 0.000 1.031 267 T CA -1.528 60.132 62.100 -0.733 0.000 0.993 267 T CB 2.075 70.726 68.868 -0.362 0.000 1.045 267 T HN 0.365 nan 8.240 nan 0.000 0.454 268 P HA 0.325 nan 4.420 nan 0.000 0.268 268 P C -0.339 176.762 177.300 -0.332 0.000 1.204 268 P CA 0.255 63.072 63.100 -0.471 0.000 0.768 268 P CB 0.438 32.044 31.700 -0.157 0.000 0.842 269 K N 0.000 120.275 120.400 -0.209 0.000 2.780 269 K HA 0.000 4.320 4.320 0.000 0.000 0.191 269 K CA 0.000 56.219 56.287 -0.114 0.000 0.838 269 K CB 0.000 32.454 32.500 -0.077 0.000 1.064 269 K HN 0.000 nan 8.250 nan 0.000 0.543