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 1aj5_1_A DATA FIRST_RESID 98 DATA SEQUENCE EEERQFRKLF VQLAGDDMEV SATELMNILN KVVTRHPDLK TDGFGIDTCR DATA SEQUENCE SMVAVMDSDT TGKLGFEEFK YLWNNIKKWQ GIYKRFDTDR SGTIGSNELP DATA SEQUENCE GAFEAAGFHL NQHIYSMIIR RYSDETGNMD FDNFISCLVR LDAMFRAFRS DATA SEQUENCE LDKNGTGQIQ VNIQEWLQLT MYS 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 98 E HA 0.000 nan 4.350 nan 0.000 0.291 98 E C 0.000 176.637 176.600 0.062 0.000 1.382 98 E CA 0.000 56.432 56.400 0.054 0.000 0.976 98 E CB 0.000 29.741 29.700 0.069 0.000 0.812 99 E N 0.336 120.595 120.200 0.098 0.000 2.017 99 E HA -0.252 4.120 4.350 0.038 0.000 0.193 99 E C 1.216 177.923 176.600 0.179 0.000 0.997 99 E CA 2.086 58.559 56.400 0.121 0.000 0.804 99 E CB -0.024 29.829 29.700 0.255 0.000 0.757 99 E HN 0.489 nan 8.360 nan 0.000 0.448 100 E N 0.394 120.775 120.200 0.301 0.000 2.160 100 E HA -0.176 4.197 4.350 0.038 0.000 0.195 100 E C 2.104 178.932 176.600 0.380 0.000 0.991 100 E CA 1.144 57.790 56.400 0.410 0.000 0.810 100 E CB -0.121 29.739 29.700 0.266 0.000 0.742 100 E HN 0.243 nan 8.360 nan 0.000 0.466 101 R N 0.126 120.749 120.500 0.206 0.000 2.120 101 R HA -0.118 4.244 4.340 0.038 0.000 0.234 101 R C 2.300 178.640 176.300 0.068 0.000 1.123 101 R CA 1.300 57.479 56.100 0.132 0.000 0.975 101 R CB -0.160 30.183 30.300 0.073 0.000 0.866 101 R HN 0.321 nan 8.270 nan 0.000 0.446 102 Q N -0.424 119.382 119.800 0.011 0.000 2.049 102 Q HA -0.100 4.262 4.340 0.038 0.000 0.198 102 Q C 1.690 177.634 176.000 -0.093 0.000 0.971 102 Q CA 1.289 57.024 55.803 -0.113 0.000 0.833 102 Q CB -0.090 28.489 28.738 -0.264 0.000 0.896 102 Q HN 0.255 nan 8.270 nan 0.000 0.434 103 F N 0.751 120.758 119.950 0.095 0.000 2.269 103 F HA -0.115 4.436 4.527 0.039 0.000 0.301 103 F C 2.390 178.170 175.800 -0.034 0.000 1.082 103 F CA 1.001 59.069 58.000 0.113 0.000 1.360 103 F CB -0.210 38.957 39.000 0.278 0.000 1.041 103 F HN -0.016 nan 8.300 nan 0.000 0.512 104 R N 0.782 121.291 120.500 0.015 0.000 2.066 104 R HA -0.141 4.221 4.340 0.038 0.000 0.232 104 R C 2.199 178.336 176.300 -0.272 0.000 1.131 104 R CA 1.447 57.180 56.100 -0.612 0.000 0.955 104 R CB -0.082 30.016 30.300 -0.336 0.000 0.851 104 R HN 0.163 nan 8.270 nan 0.000 0.432 105 K N 0.337 120.670 120.400 -0.112 0.000 2.020 105 K HA -0.192 4.151 4.320 0.038 0.000 0.212 105 K C 2.149 178.716 176.600 -0.056 0.000 1.050 105 K CA 1.714 57.955 56.287 -0.077 0.000 0.929 105 K CB -0.340 32.126 32.500 -0.057 0.000 0.714 105 K HN 0.203 nan 8.250 nan 0.000 0.443 106 L N -0.145 121.067 121.223 -0.019 0.000 2.042 106 L HA -0.190 4.173 4.340 0.038 0.000 0.210 106 L C 2.434 179.303 176.870 -0.002 0.000 1.076 106 L CA 1.100 55.944 54.840 0.007 0.000 0.749 106 L CB -0.396 41.703 42.059 0.067 0.000 0.893 106 L HN 0.059 nan 8.230 nan 0.000 0.432 107 F N -0.387 119.417 119.950 -0.243 0.000 2.171 107 F HA -0.184 4.365 4.527 0.037 0.000 0.300 107 F C 2.286 177.956 175.800 -0.217 0.000 1.090 107 F CA 1.264 59.094 58.000 -0.283 0.000 1.293 107 F CB -0.447 38.244 39.000 -0.515 0.000 1.013 107 F HN -0.208 nan 8.300 nan 0.000 0.486 108 V N -0.830 119.053 119.914 -0.053 0.000 2.548 108 V HA -0.250 3.892 4.120 0.038 0.000 0.249 108 V C 1.962 178.015 176.094 -0.069 0.000 1.055 108 V CA 1.546 63.806 62.300 -0.067 0.000 1.065 108 V CB -0.781 30.998 31.823 -0.073 0.000 0.681 108 V HN 0.334 nan 8.190 nan 0.000 0.462 109 Q N -0.514 119.244 119.800 -0.070 0.000 2.369 109 Q HA 0.050 4.413 4.340 0.038 0.000 0.206 109 Q C 2.062 178.012 176.000 -0.084 0.000 0.963 109 Q CA 0.968 56.732 55.803 -0.065 0.000 0.894 109 Q CB 0.052 28.758 28.738 -0.055 0.000 0.965 109 Q HN 0.575 nan 8.270 nan 0.000 0.475 110 L N -1.568 119.579 121.223 -0.126 0.000 2.286 110 L HA 0.186 4.549 4.340 0.038 0.000 0.203 110 L C 1.698 178.476 176.870 -0.154 0.000 1.068 110 L CA 0.703 55.446 54.840 -0.162 0.000 0.811 110 L CB 0.148 42.047 42.059 -0.266 0.000 0.989 110 L HN 0.041 nan 8.230 nan 0.000 0.467 111 A N -0.993 121.733 122.820 -0.156 0.000 2.551 111 A HA 0.520 4.863 4.320 0.038 0.000 0.252 111 A C 1.214 178.761 177.584 -0.062 0.000 1.199 111 A CA 0.524 52.495 52.037 -0.110 0.000 0.972 111 A CB 0.195 19.116 19.000 -0.132 0.000 1.153 111 A HN 0.375 nan 8.150 nan 0.000 0.559 112 G N 0.774 109.539 108.800 -0.059 0.000 2.583 112 G HA2 -0.419 3.563 3.960 0.038 0.000 0.292 112 G HA3 -0.419 3.563 3.960 0.038 0.000 0.292 112 G C 0.501 175.388 174.900 -0.021 0.000 1.203 112 G CA 0.882 45.959 45.100 -0.038 0.000 0.987 112 G HN 0.281 nan 8.290 nan 0.000 0.554 113 D N 0.845 121.238 120.400 -0.012 0.000 2.219 113 D HA 0.124 4.786 4.640 0.038 0.000 0.205 113 D C 2.049 178.359 176.300 0.017 0.000 0.970 113 D CA 1.473 55.474 54.000 0.002 0.000 0.851 113 D CB -0.365 40.436 40.800 0.002 0.000 0.943 113 D HN 0.574 nan 8.370 nan 0.000 0.488 114 D N 0.014 120.420 120.400 0.010 0.000 2.221 114 D HA -0.113 4.549 4.640 0.038 0.000 0.204 114 D C 0.802 177.132 176.300 0.051 0.000 0.982 114 D CA 0.498 54.510 54.000 0.020 0.000 0.857 114 D CB 0.005 40.805 40.800 -0.000 0.000 0.934 114 D HN -0.040 nan 8.370 nan 0.000 0.475 115 M N 0.325 119.957 119.600 0.054 0.000 2.375 115 M HA -0.225 4.278 4.480 0.038 0.000 0.197 115 M C -0.871 175.579 176.300 0.250 0.000 0.414 115 M CA 1.083 56.477 55.300 0.157 0.000 0.442 115 M CB -1.908 30.794 32.600 0.170 0.000 1.527 115 M HN 0.233 nan 8.290 nan 0.000 0.864 116 E N -0.542 119.695 120.200 0.062 0.000 2.191 116 E HA 0.565 4.938 4.350 0.038 0.000 0.263 116 E C -0.491 176.000 176.600 -0.181 0.000 0.881 116 E CA -0.611 55.813 56.400 0.040 0.000 0.757 116 E CB 2.499 32.234 29.700 0.058 0.000 1.147 116 E HN 0.035 nan 8.360 nan 0.000 0.414 117 V N 2.475 122.193 119.914 -0.327 0.000 2.644 117 V HA 0.196 4.339 4.120 0.038 0.000 0.295 117 V C 0.480 176.482 176.094 -0.153 0.000 1.053 117 V CA -0.269 61.776 62.300 -0.423 0.000 0.987 117 V CB 1.774 33.111 31.823 -0.811 0.000 1.006 117 V HN 0.798 nan 8.190 nan 0.000 0.472 118 S N 3.389 119.013 115.700 -0.126 0.000 2.707 118 S HA 0.586 5.079 4.470 0.038 0.000 0.276 118 S C 1.209 175.795 174.600 -0.024 0.000 1.179 118 S CA 0.028 58.199 58.200 -0.049 0.000 0.992 118 S CB 1.563 64.738 63.200 -0.042 0.000 1.030 118 S HN 1.014 nan 8.310 nan 0.000 0.554 119 A N 1.113 123.935 122.820 0.004 0.000 1.902 119 A HA -0.007 4.335 4.320 0.038 0.000 0.217 119 A C 2.213 179.810 177.584 0.022 0.000 1.181 119 A CA 2.173 54.221 52.037 0.017 0.000 0.623 119 A CB -1.953 17.060 19.000 0.022 0.000 0.818 119 A HN 0.882 nan 8.150 nan 0.000 0.443 120 T N 0.079 114.642 114.554 0.015 0.000 2.708 120 T HA -0.137 4.236 4.350 0.038 0.000 0.266 120 T C 1.757 176.465 174.700 0.014 0.000 1.037 120 T CA 1.702 63.815 62.100 0.021 0.000 1.146 120 T CB -0.289 68.587 68.868 0.013 0.000 0.865 120 T HN 0.678 nan 8.240 nan 0.000 0.435 121 E N 0.685 120.873 120.200 -0.019 0.000 2.077 121 E HA -0.097 4.276 4.350 0.038 0.000 0.193 121 E C 2.162 178.748 176.600 -0.023 0.000 0.989 121 E CA 0.834 57.206 56.400 -0.047 0.000 0.800 121 E CB -0.280 29.349 29.700 -0.118 0.000 0.746 121 E HN 0.251 nan 8.360 nan 0.000 0.452 122 L N 0.862 122.081 121.223 -0.006 0.000 2.017 122 L HA -0.160 4.202 4.340 0.038 0.000 0.208 122 L C 2.317 179.254 176.870 0.111 0.000 1.073 122 L CA 1.699 56.576 54.840 0.061 0.000 0.745 122 L CB -0.360 41.754 42.059 0.091 0.000 0.894 122 L HN 0.165 nan 8.230 nan 0.000 0.432 123 M N -0.466 119.193 119.600 0.100 0.000 2.082 123 M HA -0.268 4.235 4.480 0.038 0.000 0.258 123 M C 1.817 178.221 176.300 0.173 0.000 1.069 123 M CA 2.169 57.560 55.300 0.152 0.000 1.102 123 M CB -0.326 32.349 32.600 0.126 0.000 1.336 123 M HN 0.422 nan 8.290 nan 0.000 0.404 124 N N 0.753 119.522 118.700 0.116 0.000 2.188 124 N HA -0.092 4.671 4.740 0.038 0.000 0.184 124 N C 1.718 177.307 175.510 0.130 0.000 1.018 124 N CA 1.600 54.714 53.050 0.107 0.000 0.858 124 N CB -0.534 37.989 38.487 0.061 0.000 0.989 124 N HN 0.487 nan 8.380 nan 0.000 0.426 125 I N 1.031 121.679 120.570 0.130 0.000 2.179 125 I HA -0.219 3.974 4.170 0.038 0.000 0.242 125 I C 2.065 178.326 176.117 0.240 0.000 1.088 125 I CA 0.924 62.323 61.300 0.164 0.000 1.357 125 I CB -0.238 37.846 38.000 0.141 0.000 1.051 125 I HN 0.056 nan 8.210 nan 0.000 0.409 126 L N 0.363 121.763 121.223 0.295 0.000 2.093 126 L HA -0.187 4.176 4.340 0.038 0.000 0.208 126 L C 2.190 179.325 176.870 0.441 0.000 1.085 126 L CA 1.153 56.261 54.840 0.447 0.000 0.755 126 L CB -0.756 41.627 42.059 0.540 0.000 0.904 126 L HN 0.319 nan 8.230 nan 0.000 0.435 127 N N 0.310 119.215 118.700 0.342 0.000 2.309 127 N HA -0.136 4.627 4.740 0.038 0.000 0.182 127 N C 1.711 177.333 175.510 0.186 0.000 1.018 127 N CA 0.959 54.155 53.050 0.244 0.000 0.876 127 N CB -0.072 38.529 38.487 0.190 0.000 0.972 127 N HN 0.316 nan 8.380 nan 0.000 0.434 128 K N 0.286 120.796 120.400 0.182 0.000 2.097 128 K HA -0.028 4.315 4.320 0.038 0.000 0.206 128 K C 1.787 178.485 176.600 0.165 0.000 1.049 128 K CA 0.775 57.147 56.287 0.142 0.000 0.933 128 K CB 0.105 32.677 32.500 0.120 0.000 0.717 128 K HN -0.001 nan 8.250 nan 0.000 0.442 129 V N 0.711 120.769 119.914 0.241 0.000 2.302 129 V HA -0.171 3.971 4.120 0.038 0.000 0.243 129 V C 2.269 178.528 176.094 0.276 0.000 1.036 129 V CA 1.648 64.127 62.300 0.298 0.000 1.020 129 V CB -0.192 31.912 31.823 0.469 0.000 0.657 129 V HN 0.201 nan 8.190 nan 0.000 0.453 130 V N -2.403 117.663 119.914 0.252 0.000 2.535 130 V HA -0.085 4.058 4.120 0.038 0.000 0.246 130 V C 2.176 178.281 176.094 0.017 0.000 1.045 130 V CA 2.034 64.388 62.300 0.089 0.000 1.058 130 V CB -1.120 30.748 31.823 0.076 0.000 0.689 130 V HN 0.501 nan 8.190 nan 0.000 0.461 131 T N 0.269 114.860 114.554 0.062 0.000 2.867 131 T HA -0.020 4.353 4.350 0.038 0.000 0.268 131 T C 1.415 176.140 174.700 0.043 0.000 1.057 131 T CA 1.469 63.590 62.100 0.034 0.000 1.136 131 T CB -0.264 68.638 68.868 0.055 0.000 0.874 131 T HN 0.323 nan 8.240 nan 0.000 0.466 132 R N 1.316 121.858 120.500 0.069 0.000 3.760 132 R HA 0.327 4.690 4.340 0.038 0.000 0.310 132 R C -0.962 175.367 176.300 0.048 0.000 1.414 132 R CA -0.203 55.926 56.100 0.049 0.000 1.410 132 R CB -0.521 29.806 30.300 0.044 0.000 1.459 132 R HN 0.434 nan 8.270 nan 0.000 0.663 133 H N 0.077 119.127 119.070 -0.033 0.000 2.727 133 H HA 0.266 4.845 4.556 0.038 0.000 0.330 133 H C -1.526 173.768 175.328 -0.056 0.000 0.986 133 H CA -2.019 54.000 56.048 -0.048 0.000 1.251 133 H CB 1.755 31.459 29.762 -0.096 0.000 1.493 133 H HN 0.075 nan 8.280 nan 0.000 0.515 134 P HA -0.135 nan 4.420 nan 0.000 0.221 134 P C -0.003 177.360 177.300 0.106 0.000 1.145 134 P CA 1.126 64.235 63.100 0.015 0.000 0.795 134 P CB 0.639 32.305 31.700 -0.056 0.000 0.775 135 D N -1.279 119.300 120.400 0.299 0.000 2.407 135 D HA 0.137 4.800 4.640 0.038 0.000 0.208 135 D C 2.017 178.347 176.300 0.050 0.000 1.083 135 D CA 0.070 54.176 54.000 0.178 0.000 0.844 135 D CB 0.135 41.052 40.800 0.195 0.000 0.967 135 D HN 0.230 nan 8.370 nan 0.000 0.506 136 L N 0.254 121.446 121.223 -0.052 0.000 2.162 136 L HA 0.005 4.368 4.340 0.038 0.000 0.205 136 L C 0.094 176.848 176.870 -0.193 0.000 1.086 136 L CA 0.326 54.971 54.840 -0.324 0.000 0.778 136 L CB -0.266 41.338 42.059 -0.757 0.000 0.928 136 L HN -0.162 nan 8.230 nan 0.000 0.446 137 K N 0.908 121.257 120.400 -0.085 0.000 3.974 137 K HA -0.171 4.172 4.320 0.038 0.000 0.280 137 K C -0.224 176.350 176.600 -0.044 0.000 0.949 137 K CA 0.750 57.018 56.287 -0.031 0.000 0.817 137 K CB -1.453 31.060 32.500 0.023 0.000 1.535 137 K HN 0.338 nan 8.250 nan 0.000 0.444 138 T N -1.544 112.969 114.554 -0.068 0.000 2.900 138 T HA 0.303 4.675 4.350 0.038 0.000 0.303 138 T C -0.223 174.458 174.700 -0.032 0.000 1.142 138 T CA -0.908 61.168 62.100 -0.040 0.000 1.007 138 T CB 1.391 70.242 68.868 -0.028 0.000 1.156 138 T HN 0.162 nan 8.240 nan 0.000 0.490 139 D N 1.261 121.651 120.400 -0.017 0.000 2.340 139 D HA 0.306 4.969 4.640 0.038 0.000 0.220 139 D C 1.066 177.364 176.300 -0.004 0.000 1.039 139 D CA 1.197 55.196 54.000 -0.002 0.000 0.866 139 D CB 0.285 41.093 40.800 0.013 0.000 0.913 139 D HN 1.071 nan 8.370 nan 0.000 0.523 140 G N 0.589 109.357 108.800 -0.053 0.000 2.663 140 G HA2 -0.196 3.786 3.960 0.038 0.000 0.686 140 G HA3 -0.196 3.786 3.960 0.038 0.000 0.686 140 G C -0.741 174.112 174.900 -0.079 0.000 1.288 140 G CA -1.062 43.992 45.100 -0.078 0.000 0.836 140 G HN 0.036 nan 8.290 nan 0.000 0.584 141 F N 1.308 121.343 119.950 0.142 0.000 2.495 141 F HA 0.510 5.060 4.527 0.038 0.000 0.365 141 F C 1.540 177.389 175.800 0.082 0.000 1.090 141 F CA 0.921 58.985 58.000 0.107 0.000 1.235 141 F CB 1.038 40.108 39.000 0.117 0.000 1.119 141 F HN 0.734 nan 8.300 nan 0.000 0.562 142 G N 2.328 111.284 108.800 0.259 0.000 2.504 142 G HA2 0.307 4.289 3.960 0.038 0.000 0.288 142 G HA3 0.307 4.289 3.960 0.038 0.000 0.288 142 G C 0.773 175.759 174.900 0.144 0.000 1.182 142 G CA -0.525 44.671 45.100 0.160 0.000 0.894 142 G HN 0.727 nan 8.290 nan 0.000 0.521 143 I N -0.084 120.546 120.570 0.100 0.000 2.335 143 I HA -0.140 4.052 4.170 0.038 0.000 0.251 143 I C 2.092 178.245 176.117 0.060 0.000 1.129 143 I CA 1.628 62.973 61.300 0.075 0.000 1.402 143 I CB -0.162 37.872 38.000 0.057 0.000 1.069 143 I HN 0.670 nan 8.210 nan 0.000 0.424 144 D N -0.712 119.724 120.400 0.061 0.000 2.097 144 D HA -0.194 4.468 4.640 0.038 0.000 0.195 144 D C 2.092 178.416 176.300 0.041 0.000 0.989 144 D CA 2.067 56.094 54.000 0.046 0.000 0.827 144 D CB -0.121 40.707 40.800 0.047 0.000 0.966 144 D HN 0.358 nan 8.370 nan 0.000 0.456 145 T N -0.835 113.759 114.554 0.067 0.000 2.720 145 T HA -0.192 4.181 4.350 0.038 0.000 0.268 145 T C 2.281 176.976 174.700 -0.008 0.000 1.037 145 T CA 1.255 63.387 62.100 0.053 0.000 1.144 145 T CB -0.826 68.131 68.868 0.148 0.000 0.864 145 T HN 0.289 nan 8.240 nan 0.000 0.444 146 C N 1.327 120.636 119.300 0.014 0.000 2.425 146 C HA -0.020 4.462 4.460 0.038 0.000 0.277 146 C C 2.918 177.899 174.990 -0.015 0.000 1.280 146 C CA 0.435 59.446 59.018 -0.012 0.000 1.744 146 C CB -1.008 26.753 27.740 0.035 0.000 1.989 146 C HN 0.532 nan 8.230 nan 0.000 0.491 147 R N 0.719 121.217 120.500 -0.003 0.000 2.115 147 R HA -0.079 4.284 4.340 0.038 0.000 0.230 147 R C 2.322 178.586 176.300 -0.060 0.000 1.111 147 R CA 1.526 57.617 56.100 -0.014 0.000 0.976 147 R CB -0.361 29.944 30.300 0.008 0.000 0.870 147 R HN 0.505 nan 8.270 nan 0.000 0.445 148 S N 1.264 116.930 115.700 -0.057 0.000 2.356 148 S HA -0.135 4.357 4.470 0.038 0.000 0.223 148 S C 2.004 176.541 174.600 -0.106 0.000 1.032 148 S CA 1.336 59.483 58.200 -0.088 0.000 1.005 148 S CB -0.133 63.035 63.200 -0.053 0.000 0.867 148 S HN 0.246 nan 8.310 nan 0.000 0.449 149 M N 0.850 120.401 119.600 -0.081 0.000 2.108 149 M HA -0.100 4.403 4.480 0.038 0.000 0.261 149 M C 2.185 178.453 176.300 -0.053 0.000 1.066 149 M CA 1.262 56.521 55.300 -0.069 0.000 1.107 149 M CB -0.778 31.767 32.600 -0.091 0.000 1.356 149 M HN 0.161 nan 8.290 nan 0.000 0.406 150 V N 0.313 120.197 119.914 -0.050 0.000 2.379 150 V HA -0.197 3.946 4.120 0.038 0.000 0.245 150 V C 2.657 178.679 176.094 -0.119 0.000 1.044 150 V CA 1.861 64.143 62.300 -0.030 0.000 1.036 150 V CB -1.084 30.740 31.823 0.002 0.000 0.664 150 V HN 0.502 nan 8.190 nan 0.000 0.453 151 A N 0.704 123.368 122.820 -0.260 0.000 1.877 151 A HA -0.158 4.185 4.320 0.038 0.000 0.216 151 A C 2.354 179.618 177.584 -0.535 0.000 1.186 151 A CA 2.159 53.794 52.037 -0.671 0.000 0.620 151 A CB -0.780 17.735 19.000 -0.807 0.000 0.822 151 A HN 0.647 nan 8.150 nan 0.000 0.443 152 V N -3.671 116.072 119.914 -0.285 0.000 2.759 152 V HA -0.127 4.016 4.120 0.038 0.000 0.256 152 V C 1.935 177.967 176.094 -0.102 0.000 1.080 152 V CA 1.837 64.039 62.300 -0.164 0.000 1.101 152 V CB -0.674 31.098 31.823 -0.086 0.000 0.698 152 V HN 0.392 nan 8.190 nan 0.000 0.477 153 M N 0.297 119.847 119.600 -0.082 0.000 2.516 153 M HA 0.301 4.804 4.480 0.038 0.000 0.259 153 M C 0.779 177.069 176.300 -0.016 0.000 1.146 153 M CA 0.185 55.456 55.300 -0.049 0.000 1.122 153 M CB -0.919 31.679 32.600 -0.002 0.000 1.341 153 M HN 0.400 nan 8.290 nan 0.000 0.478 154 D N 1.833 122.233 120.400 -0.000 0.000 2.540 154 D HA 0.018 4.681 4.640 0.038 0.000 0.237 154 D C 1.140 177.502 176.300 0.104 0.000 1.181 154 D CA 0.111 54.158 54.000 0.080 0.000 1.119 154 D CB 0.439 41.330 40.800 0.152 0.000 1.119 154 D HN 0.246 nan 8.370 nan 0.000 0.498 155 S N 1.809 117.542 115.700 0.054 0.000 2.382 155 S HA -0.194 4.298 4.470 0.038 0.000 0.228 155 S C 0.866 175.499 174.600 0.055 0.000 1.027 155 S CA 0.671 58.895 58.200 0.041 0.000 0.991 155 S CB -0.045 63.158 63.200 0.005 0.000 0.823 155 S HN 0.531 nan 8.310 nan 0.000 0.469 156 D N 2.091 122.526 120.400 0.060 0.000 3.088 156 D HA 0.104 4.766 4.640 0.038 0.000 0.310 156 D C 0.109 176.441 176.300 0.053 0.000 1.351 156 D CA 0.098 54.126 54.000 0.048 0.000 0.921 156 D CB -0.823 40.000 40.800 0.039 0.000 1.045 156 D HN 0.371 nan 8.370 nan 0.000 0.504 157 T N -1.182 113.413 114.554 0.068 0.000 2.733 157 T HA -0.309 4.064 4.350 0.038 0.000 0.426 157 T C 1.184 175.905 174.700 0.036 0.000 0.775 157 T CA 1.485 63.611 62.100 0.043 0.000 3.371 157 T CB -2.218 66.616 68.868 -0.058 0.000 1.100 157 T HN 0.522 nan 8.240 nan 0.000 0.365 158 T N -2.210 112.391 114.554 0.078 0.000 2.904 158 T HA 0.487 4.860 4.350 0.038 0.000 0.243 158 T C 2.068 176.811 174.700 0.071 0.000 1.024 158 T CA 0.740 62.877 62.100 0.061 0.000 1.158 158 T CB -0.168 68.738 68.868 0.064 0.000 0.867 158 T HN 1.759 nan 8.240 nan 0.000 0.429 159 G N 0.762 109.634 108.800 0.118 0.000 2.260 159 G HA2 -0.048 3.934 3.960 0.038 0.000 0.179 159 G HA3 -0.048 3.934 3.960 0.038 0.000 0.179 159 G C 0.009 174.964 174.900 0.092 0.000 1.002 159 G CA -0.137 45.038 45.100 0.126 0.000 0.677 159 G HN 0.666 nan 8.290 nan 0.000 0.486 160 K N -0.866 119.582 120.400 0.081 0.000 2.279 160 K HA 0.803 5.145 4.320 0.038 0.000 0.238 160 K C -1.395 175.261 176.600 0.094 0.000 1.084 160 K CA -1.098 55.226 56.287 0.062 0.000 0.885 160 K CB 2.061 34.582 32.500 0.034 0.000 1.319 160 K HN 0.042 nan 8.250 nan 0.000 0.494 161 L N 0.851 122.144 121.223 0.116 0.000 2.313 161 L HA 0.412 4.775 4.340 0.038 0.000 0.283 161 L C -0.080 176.987 176.870 0.328 0.000 1.013 161 L CA 0.082 55.047 54.840 0.208 0.000 0.816 161 L CB 1.338 43.558 42.059 0.269 0.000 1.236 161 L HN 0.732 nan 8.230 nan 0.000 0.419 162 G N 2.406 111.378 108.800 0.286 0.000 2.572 162 G HA2 0.116 4.099 3.960 0.038 0.000 0.261 162 G HA3 0.116 4.099 3.960 0.038 0.000 0.261 162 G C 0.326 175.464 174.900 0.396 0.000 1.197 162 G CA -0.273 45.022 45.100 0.324 0.000 0.870 162 G HN 0.641 nan 8.290 nan 0.000 0.548 163 F N 0.142 120.164 119.950 0.121 0.000 2.186 163 F HA -0.024 4.526 4.527 0.038 0.000 0.299 163 F C 2.525 178.291 175.800 -0.057 0.000 1.090 163 F CA 1.500 59.348 58.000 -0.254 0.000 1.307 163 F CB 0.209 38.984 39.000 -0.375 0.000 1.019 163 F HN 0.409 nan 8.300 nan 0.000 0.489 164 E N 0.383 120.564 120.200 -0.031 0.000 2.106 164 E HA -0.177 4.196 4.350 0.038 0.000 0.192 164 E C 2.106 178.666 176.600 -0.068 0.000 0.984 164 E CA 1.301 57.645 56.400 -0.093 0.000 0.806 164 E CB -0.482 29.215 29.700 -0.005 0.000 0.750 164 E HN 0.580 nan 8.360 nan 0.000 0.458 165 E N 0.190 120.396 120.200 0.010 0.000 2.077 165 E HA -0.164 4.209 4.350 0.038 0.000 0.193 165 E C 1.922 178.543 176.600 0.035 0.000 0.989 165 E CA 0.747 57.163 56.400 0.026 0.000 0.800 165 E CB -0.313 29.427 29.700 0.066 0.000 0.746 165 E HN 0.169 nan 8.360 nan 0.000 0.452 166 F N 2.467 122.359 119.950 -0.097 0.000 2.126 166 F HA -0.205 4.345 4.527 0.038 0.000 0.299 166 F C 1.865 177.538 175.800 -0.211 0.000 1.096 166 F CA 1.597 59.513 58.000 -0.140 0.000 1.255 166 F CB 0.010 38.860 39.000 -0.250 0.000 0.997 166 F HN -0.207 nan 8.300 nan 0.000 0.479 167 K N -0.953 119.144 120.400 -0.506 0.000 2.063 167 K HA -0.260 4.083 4.320 0.038 0.000 0.208 167 K C 2.056 178.471 176.600 -0.309 0.000 1.048 167 K CA 1.964 57.973 56.287 -0.463 0.000 0.928 167 K CB -0.879 31.410 32.500 -0.353 0.000 0.713 167 K HN 0.423 nan 8.250 nan 0.000 0.442 168 Y N 1.820 121.938 120.300 -0.304 0.000 2.128 168 Y HA -0.260 4.313 4.550 0.038 0.000 0.284 168 Y C 2.146 177.851 175.900 -0.324 0.000 1.154 168 Y CA 1.345 59.290 58.100 -0.258 0.000 1.149 168 Y CB -0.383 37.975 38.460 -0.170 0.000 0.976 168 Y HN -0.026 nan 8.280 nan 0.000 0.505 169 L N 0.125 121.307 121.223 -0.068 0.000 2.017 169 L HA -0.212 4.150 4.340 0.038 0.000 0.208 169 L C 2.458 179.091 176.870 -0.395 0.000 1.073 169 L CA 2.218 56.955 54.840 -0.173 0.000 0.745 169 L CB -1.158 40.850 42.059 -0.086 0.000 0.894 169 L HN 0.623 nan 8.230 nan 0.000 0.432 170 W N 0.667 121.524 121.300 -0.738 0.000 2.333 170 W HA -0.295 4.387 4.660 0.037 0.000 0.316 170 W C 2.051 178.252 176.519 -0.530 0.000 1.215 170 W CA 1.987 58.875 57.345 -0.762 0.000 1.278 170 W CB -0.353 28.360 29.460 -1.244 0.000 1.154 170 W HN 0.334 nan 8.180 nan 0.000 0.486 171 N N 0.473 118.727 118.700 -0.743 0.000 2.364 171 N HA -0.197 4.566 4.740 0.038 0.000 0.183 171 N C 1.337 176.337 175.510 -0.852 0.000 1.022 171 N CA 1.332 53.931 53.050 -0.751 0.000 0.883 171 N CB -0.329 37.854 38.487 -0.507 0.000 0.965 171 N HN 0.098 nan 8.380 nan 0.000 0.438 172 N N 0.912 119.020 118.700 -0.987 0.000 2.109 172 N HA 0.001 4.764 4.740 0.038 0.000 0.188 172 N C 1.660 176.299 175.510 -1.452 0.000 1.034 172 N CA 0.798 52.948 53.050 -1.499 0.000 0.846 172 N CB -0.190 37.350 38.487 -1.579 0.000 1.010 172 N HN 0.210 nan 8.380 nan 0.000 0.425 173 I N 1.427 121.495 120.570 -0.836 0.000 2.208 173 I HA -0.273 3.919 4.170 0.038 0.000 0.245 173 I C 2.444 178.352 176.117 -0.349 0.000 1.097 173 I CA 1.108 62.211 61.300 -0.328 0.000 1.363 173 I CB -0.194 37.730 38.000 -0.127 0.000 1.051 173 I HN 0.175 nan 8.210 nan 0.000 0.413 174 K N 1.545 121.507 120.400 -0.731 0.000 2.032 174 K HA -0.282 4.060 4.320 0.038 0.000 0.209 174 K C 2.260 178.666 176.600 -0.322 0.000 1.048 174 K CA 1.854 57.770 56.287 -0.618 0.000 0.927 174 K CB -0.115 31.831 32.500 -0.923 0.000 0.712 174 K HN 0.158 nan 8.250 nan 0.000 0.441 175 K N -0.317 119.830 120.400 -0.421 0.000 2.026 175 K HA -0.155 4.188 4.320 0.038 0.000 0.208 175 K C 1.901 178.503 176.600 0.003 0.000 1.048 175 K CA 1.565 57.690 56.287 -0.270 0.000 0.929 175 K CB -0.168 32.063 32.500 -0.449 0.000 0.713 175 K HN 0.275 nan 8.250 nan 0.000 0.439 176 W N 1.826 123.106 121.300 -0.033 0.000 2.425 176 W HA -0.089 4.593 4.660 0.036 0.000 0.277 176 W C 2.148 178.855 176.519 0.312 0.000 1.231 176 W CA 0.538 57.950 57.345 0.112 0.000 1.248 176 W CB -0.943 28.483 29.460 -0.056 0.000 1.117 176 W HN 0.421 nan 8.180 nan 0.000 0.568 177 Q N 0.112 120.175 119.800 0.438 0.000 2.050 177 Q HA -0.127 4.236 4.340 0.038 0.000 0.202 177 Q C 2.433 178.611 176.000 0.296 0.000 0.980 177 Q CA 2.240 58.316 55.803 0.455 0.000 0.840 177 Q CB -0.679 28.204 28.738 0.241 0.000 0.898 177 Q HN 0.210 nan 8.270 nan 0.000 0.424 178 G N 0.789 109.698 108.800 0.180 0.000 2.422 178 G HA2 -0.218 3.765 3.960 0.038 0.000 0.218 178 G HA3 -0.218 3.765 3.960 0.038 0.000 0.218 178 G C 1.379 176.375 174.900 0.160 0.000 1.146 178 G CA 0.758 45.931 45.100 0.123 0.000 0.769 178 G HN 0.363 nan 8.290 nan 0.000 0.547 179 I N -0.943 119.777 120.570 0.250 0.000 2.394 179 I HA -0.129 4.063 4.170 0.038 0.000 0.251 179 I C 2.394 178.633 176.117 0.204 0.000 1.136 179 I CA 0.817 62.291 61.300 0.290 0.000 1.425 179 I CB -0.187 38.034 38.000 0.369 0.000 1.079 179 I HN 0.184 nan 8.210 nan 0.000 0.425 180 Y N 2.010 122.383 120.300 0.122 0.000 2.163 180 Y HA -0.245 4.327 4.550 0.037 0.000 0.288 180 Y C 2.468 178.370 175.900 0.003 0.000 1.136 180 Y CA 1.681 59.744 58.100 -0.061 0.000 1.147 180 Y CB -0.090 38.450 38.460 0.133 0.000 0.987 180 Y HN -0.019 nan 8.280 nan 0.000 0.509 181 K N -0.254 120.187 120.400 0.068 0.000 2.057 181 K HA -0.223 4.120 4.320 0.038 0.000 0.207 181 K C 2.266 178.816 176.600 -0.083 0.000 1.049 181 K CA 1.615 57.901 56.287 -0.002 0.000 0.931 181 K CB -0.303 32.216 32.500 0.031 0.000 0.714 181 K HN 0.232 nan 8.250 nan 0.000 0.440 182 R N 0.454 120.912 120.500 -0.071 0.000 2.105 182 R HA -0.133 4.229 4.340 0.038 0.000 0.239 182 R C 1.642 177.710 176.300 -0.388 0.000 1.135 182 R CA 1.537 57.517 56.100 -0.200 0.000 0.967 182 R CB -0.123 30.063 30.300 -0.190 0.000 0.861 182 R HN 0.112 nan 8.270 nan 0.000 0.442 183 F N -0.346 119.456 119.950 -0.246 0.000 2.698 183 F HA 0.095 4.645 4.527 0.039 0.000 0.295 183 F C 0.840 176.450 175.800 -0.317 0.000 1.124 183 F CA 0.171 58.004 58.000 -0.278 0.000 1.426 183 F CB 0.238 39.044 39.000 -0.323 0.000 1.120 183 F HN -0.004 nan 8.300 nan 0.000 0.583 184 D N -0.120 120.121 120.400 -0.264 0.000 3.057 184 D HA 0.062 4.724 4.640 0.038 0.000 0.246 184 D C 1.242 177.469 176.300 -0.122 0.000 1.238 184 D CA 0.247 54.112 54.000 -0.225 0.000 0.949 184 D CB -0.092 40.538 40.800 -0.284 0.000 1.086 184 D HN 0.049 nan 8.370 nan 0.000 0.487 185 T N -0.392 114.091 114.554 -0.118 0.000 2.684 185 T HA -0.215 4.157 4.350 0.038 0.000 0.267 185 T C 1.218 175.883 174.700 -0.058 0.000 1.036 185 T CA 1.535 63.575 62.100 -0.099 0.000 1.148 185 T CB -0.187 68.611 68.868 -0.118 0.000 0.863 185 T HN 0.442 nan 8.240 nan 0.000 0.436 186 D N 1.027 121.401 120.400 -0.044 0.000 2.338 186 D HA -0.073 4.590 4.640 0.038 0.000 0.239 186 D C 0.306 176.600 176.300 -0.011 0.000 1.095 186 D CA -0.044 53.941 54.000 -0.023 0.000 0.888 186 D CB -0.455 40.336 40.800 -0.016 0.000 0.899 186 D HN 0.013 nan 8.370 nan 0.000 0.525 187 R N 0.075 120.568 120.500 -0.011 0.000 3.251 187 R HA -0.159 4.204 4.340 0.038 0.000 0.249 187 R C 0.850 177.164 176.300 0.024 0.000 0.949 187 R CA 0.903 57.010 56.100 0.011 0.000 0.645 187 R CB -3.012 27.296 30.300 0.013 0.000 1.065 187 R HN 0.531 nan 8.270 nan 0.000 0.452 188 S N -2.189 113.527 115.700 0.028 0.000 2.524 188 S HA 0.220 4.713 4.470 0.038 0.000 0.216 188 S C 1.389 176.027 174.600 0.063 0.000 0.987 188 S CA 0.712 58.935 58.200 0.037 0.000 0.909 188 S CB 0.989 64.207 63.200 0.030 0.000 0.781 188 S HN 0.946 nan 8.310 nan 0.000 0.521 189 G N 0.934 109.794 108.800 0.099 0.000 2.175 189 G HA2 -0.185 3.798 3.960 0.038 0.000 0.244 189 G HA3 -0.185 3.798 3.960 0.038 0.000 0.244 189 G C 0.170 175.202 174.900 0.219 0.000 0.982 189 G CA 0.307 45.497 45.100 0.149 0.000 0.641 189 G HN 1.375 nan 8.290 nan 0.000 0.527 190 T N -1.755 112.912 114.554 0.188 0.000 2.896 190 T HA 0.764 5.137 4.350 0.038 0.000 0.297 190 T C -0.456 174.287 174.700 0.072 0.000 1.108 190 T CA -0.899 61.322 62.100 0.202 0.000 1.004 190 T CB 2.660 71.598 68.868 0.117 0.000 1.159 190 T HN 0.550 nan 8.240 nan 0.000 0.499 191 I N 1.453 122.037 120.570 0.024 0.000 2.404 191 I HA 0.556 4.749 4.170 0.038 0.000 0.293 191 I C 1.096 177.208 176.117 -0.008 0.000 0.992 191 I CA -0.914 60.307 61.300 -0.133 0.000 1.149 191 I CB 1.669 39.462 38.000 -0.345 0.000 1.315 191 I HN 0.991 nan 8.210 nan 0.000 0.446 192 G N 2.683 111.487 108.800 0.007 0.000 2.537 192 G HA2 0.214 4.197 3.960 0.038 0.000 0.273 192 G HA3 0.214 4.197 3.960 0.038 0.000 0.273 192 G C 0.787 175.726 174.900 0.065 0.000 1.189 192 G CA -0.438 44.687 45.100 0.041 0.000 0.881 192 G HN 0.694 nan 8.290 nan 0.000 0.535 193 S N 0.155 115.900 115.700 0.076 0.000 2.465 193 S HA -0.176 4.317 4.470 0.038 0.000 0.241 193 S C 1.861 176.521 174.600 0.099 0.000 1.000 193 S CA 1.217 59.478 58.200 0.103 0.000 0.964 193 S CB -0.142 63.108 63.200 0.084 0.000 0.763 193 S HN 0.635 nan 8.310 nan 0.000 0.512 194 N N 0.891 119.635 118.700 0.073 0.000 2.415 194 N HA 0.029 4.791 4.740 0.038 0.000 0.176 194 N C 1.312 176.869 175.510 0.078 0.000 1.042 194 N CA 0.655 53.744 53.050 0.065 0.000 0.902 194 N CB 0.133 38.651 38.487 0.053 0.000 0.986 194 N HN 0.324 nan 8.380 nan 0.000 0.447 195 E N -0.808 119.443 120.200 0.085 0.000 2.413 195 E HA 0.222 4.595 4.350 0.038 0.000 0.203 195 E C 1.572 178.111 176.600 -0.100 0.000 0.957 195 E CA -0.067 56.398 56.400 0.109 0.000 0.950 195 E CB 0.111 29.965 29.700 0.257 0.000 0.957 195 E HN 0.183 nan 8.360 nan 0.000 0.497 196 L N 1.235 122.465 121.223 0.012 0.000 2.043 196 L HA -0.158 4.204 4.340 0.038 0.000 0.212 196 L C -0.770 176.248 176.870 0.248 0.000 1.075 196 L CA 1.563 56.486 54.840 0.138 0.000 0.752 196 L CB -1.077 41.191 42.059 0.347 0.000 0.891 196 L HN 0.158 nan 8.230 nan 0.000 0.432 197 P HA -0.157 nan 4.420 nan 0.000 0.215 197 P C 1.519 178.770 177.300 -0.081 0.000 1.153 197 P CA 1.807 64.853 63.100 -0.091 0.000 0.853 197 P CB -0.174 31.375 31.700 -0.251 0.000 0.788 198 G N -0.281 108.410 108.800 -0.182 0.000 2.408 198 G HA2 -0.191 3.792 3.960 0.038 0.000 0.217 198 G HA3 -0.191 3.792 3.960 0.038 0.000 0.217 198 G C 1.627 176.168 174.900 -0.600 0.000 1.150 198 G CA 0.805 45.746 45.100 -0.264 0.000 0.776 198 G HN 0.299 nan 8.290 nan 0.000 0.542 199 A N 0.471 122.702 122.820 -0.981 0.000 1.902 199 A HA 0.105 4.448 4.320 0.038 0.000 0.217 199 A C 2.141 179.560 177.584 -0.275 0.000 1.181 199 A CA 1.288 52.802 52.037 -0.872 0.000 0.623 199 A CB -0.522 17.990 19.000 -0.814 0.000 0.818 199 A HN 0.300 nan 8.150 nan 0.000 0.443 200 F N 0.380 120.308 119.950 -0.038 0.000 2.206 200 F HA -0.089 4.460 4.527 0.038 0.000 0.298 200 F C 2.549 178.357 175.800 0.013 0.000 1.090 200 F CA 1.444 59.487 58.000 0.071 0.000 1.323 200 F CB -0.105 38.974 39.000 0.133 0.000 1.028 200 F HN 0.195 nan 8.300 nan 0.000 0.492 201 E N 0.379 120.607 120.200 0.047 0.000 2.051 201 E HA -0.203 4.169 4.350 0.038 0.000 0.192 201 E C 2.474 179.015 176.600 -0.098 0.000 0.991 201 E CA 1.277 57.599 56.400 -0.130 0.000 0.799 201 E CB -0.902 28.696 29.700 -0.170 0.000 0.748 201 E HN 0.358 nan 8.360 nan 0.000 0.449 202 A N 1.628 124.427 122.820 -0.034 0.000 1.972 202 A HA -0.070 4.272 4.320 0.038 0.000 0.219 202 A C 2.389 179.999 177.584 0.044 0.000 1.169 202 A CA 1.903 53.960 52.037 0.033 0.000 0.635 202 A CB -0.500 18.579 19.000 0.131 0.000 0.810 202 A HN 0.262 nan 8.150 nan 0.000 0.446 203 A N -1.845 121.006 122.820 0.053 0.000 2.121 203 A HA 0.360 4.703 4.320 0.038 0.000 0.218 203 A C 1.734 179.279 177.584 -0.066 0.000 1.154 203 A CA 1.514 53.618 52.037 0.112 0.000 0.679 203 A CB -0.752 18.227 19.000 -0.036 0.000 0.795 203 A HN 1.929 nan 8.150 nan 0.000 0.458 204 G N -2.576 106.083 108.800 -0.236 0.000 2.155 204 G HA2 -0.081 3.901 3.960 0.038 0.000 0.135 204 G HA3 -0.081 3.901 3.960 0.038 0.000 0.135 204 G C -0.342 174.049 174.900 -0.848 0.000 1.023 204 G CA -0.228 44.566 45.100 -0.510 0.000 0.688 204 G HN 0.379 nan 8.290 nan 0.000 0.499 205 F N 0.362 120.284 119.950 -0.046 0.000 2.579 205 F HA 0.537 5.085 4.527 0.036 0.000 0.325 205 F C 0.075 175.842 175.800 -0.056 0.000 1.162 205 F CA -1.188 56.797 58.000 -0.025 0.000 0.946 205 F CB 1.633 40.663 39.000 0.050 0.000 1.211 205 F HN 0.071 nan 8.300 nan 0.000 0.447 206 H N 4.076 123.235 119.070 0.149 0.000 2.821 206 H HA 0.461 5.039 4.556 0.037 0.000 0.262 206 H C -0.516 174.894 175.328 0.138 0.000 1.402 206 H CA -0.189 55.920 56.048 0.102 0.000 1.293 206 H CB 0.323 30.113 29.762 0.045 0.000 1.533 206 H HN 0.428 nan 8.280 nan 0.000 0.528 207 L N 2.244 123.583 121.223 0.194 0.000 2.312 207 L HA 0.200 4.562 4.340 0.038 0.000 0.281 207 L C 0.887 177.820 176.870 0.105 0.000 1.070 207 L CA -0.820 54.117 54.840 0.161 0.000 0.805 207 L CB 0.744 42.881 42.059 0.129 0.000 1.174 207 L HN 0.647 nan 8.230 nan 0.000 0.434 208 N N 3.184 121.943 118.700 0.099 0.000 2.492 208 N HA -0.097 4.665 4.740 0.038 0.000 0.260 208 N C 0.778 176.342 175.510 0.091 0.000 1.215 208 N CA -0.014 53.087 53.050 0.084 0.000 0.923 208 N CB 1.192 39.732 38.487 0.088 0.000 1.092 208 N HN 0.739 nan 8.380 nan 0.000 0.448 209 Q N 2.640 122.491 119.800 0.085 0.000 2.118 209 Q HA -0.313 4.049 4.340 0.038 0.000 0.211 209 Q C 1.565 177.653 176.000 0.147 0.000 0.998 209 Q CA 1.923 57.790 55.803 0.107 0.000 0.872 209 Q CB -0.789 27.996 28.738 0.079 0.000 0.925 209 Q HN 0.878 nan 8.270 nan 0.000 0.414 210 H N -0.203 118.895 119.070 0.047 0.000 2.321 210 H HA -0.114 4.462 4.556 0.034 0.000 0.300 210 H C 2.061 177.393 175.328 0.007 0.000 1.087 210 H CA 1.611 57.673 56.048 0.023 0.000 1.319 210 H CB 0.148 29.915 29.762 0.009 0.000 1.379 210 H HN 0.260 nan 8.280 nan 0.000 0.501 211 I N 0.727 121.130 120.570 -0.278 0.000 2.315 211 I HA -0.254 3.938 4.170 0.038 0.000 0.248 211 I C 2.477 178.455 176.117 -0.231 0.000 1.117 211 I CA 0.896 62.002 61.300 -0.324 0.000 1.404 211 I CB -1.582 36.326 38.000 -0.153 0.000 1.071 211 I HN 0.328 nan 8.210 nan 0.000 0.419 212 Y N 1.610 121.778 120.300 -0.219 0.000 2.145 212 Y HA -0.273 4.299 4.550 0.036 0.000 0.286 212 Y C 3.036 178.803 175.900 -0.222 0.000 1.145 212 Y CA 2.067 60.015 58.100 -0.252 0.000 1.148 212 Y CB -0.378 37.968 38.460 -0.190 0.000 0.981 212 Y HN 0.082 nan 8.280 nan 0.000 0.507 213 S N -0.119 115.489 115.700 -0.155 0.000 2.383 213 S HA -0.238 4.255 4.470 0.038 0.000 0.229 213 S C 1.989 176.449 174.600 -0.233 0.000 1.030 213 S CA 1.766 59.865 58.200 -0.168 0.000 1.002 213 S CB -0.374 62.819 63.200 -0.011 0.000 0.829 213 S HN 0.599 nan 8.310 nan 0.000 0.467 214 M N 0.390 119.832 119.600 -0.263 0.000 2.077 214 M HA -0.031 4.472 4.480 0.038 0.000 0.261 214 M C 2.152 178.316 176.300 -0.228 0.000 1.070 214 M CA 1.500 56.662 55.300 -0.230 0.000 1.125 214 M CB -0.645 31.794 32.600 -0.268 0.000 1.339 214 M HN 0.325 nan 8.290 nan 0.000 0.409 215 I N 0.557 120.961 120.570 -0.277 0.000 2.118 215 I HA -0.346 3.846 4.170 0.038 0.000 0.241 215 I C 2.397 178.410 176.117 -0.173 0.000 1.070 215 I CA 1.202 62.378 61.300 -0.207 0.000 1.327 215 I CB -0.460 37.312 38.000 -0.381 0.000 1.034 215 I HN 0.259 nan 8.210 nan 0.000 0.405 216 I N 0.693 121.026 120.570 -0.394 0.000 2.127 216 I HA -0.292 3.901 4.170 0.038 0.000 0.241 216 I C 2.664 178.696 176.117 -0.140 0.000 1.075 216 I CA 1.736 62.859 61.300 -0.295 0.000 1.334 216 I CB -1.332 36.396 38.000 -0.454 0.000 1.040 216 I HN 0.281 nan 8.210 nan 0.000 0.405 217 R N 0.024 120.431 120.500 -0.155 0.000 2.120 217 R HA -0.202 4.161 4.340 0.038 0.000 0.234 217 R C 2.326 178.548 176.300 -0.130 0.000 1.123 217 R CA 1.295 57.329 56.100 -0.111 0.000 0.975 217 R CB -0.331 29.908 30.300 -0.101 0.000 0.866 217 R HN 0.225 nan 8.270 nan 0.000 0.446 218 R N -0.118 120.271 120.500 -0.185 0.000 2.119 218 R HA -0.086 4.277 4.340 0.038 0.000 0.222 218 R C 0.914 176.943 176.300 -0.451 0.000 1.088 218 R CA 1.540 57.437 56.100 -0.337 0.000 0.984 218 R CB -0.073 29.962 30.300 -0.442 0.000 0.884 218 R HN 0.232 nan 8.270 nan 0.000 0.447 219 Y N -0.852 119.402 120.300 -0.076 0.000 2.430 219 Y HA 0.452 5.023 4.550 0.035 0.000 0.248 219 Y C 0.571 176.469 175.900 -0.003 0.000 1.108 219 Y CA -0.169 57.911 58.100 -0.033 0.000 1.264 219 Y CB 0.547 38.997 38.460 -0.017 0.000 1.172 219 Y HN -0.104 nan 8.280 nan 0.000 0.520 220 S N 0.666 116.428 115.700 0.104 0.000 2.645 220 S HA 0.176 4.669 4.470 0.038 0.000 0.266 220 S C -0.121 174.507 174.600 0.046 0.000 1.258 220 S CA -0.664 57.584 58.200 0.080 0.000 0.990 220 S CB 0.594 63.820 63.200 0.044 0.000 0.967 220 S HN 0.365 nan 8.310 nan 0.000 0.556 221 D N 0.124 120.553 120.400 0.048 0.000 2.496 221 D HA 0.209 4.872 4.640 0.038 0.000 0.283 221 D C 1.057 177.369 176.300 0.020 0.000 1.214 221 D CA -0.547 53.473 54.000 0.032 0.000 1.089 221 D CB 0.008 40.832 40.800 0.040 0.000 1.141 221 D HN 0.350 nan 8.370 nan 0.000 0.580 222 E N -0.380 119.829 120.200 0.016 0.000 2.070 222 E HA -0.175 4.197 4.350 0.038 0.000 0.197 222 E C 2.010 178.620 176.600 0.015 0.000 1.004 222 E CA 1.776 58.182 56.400 0.011 0.000 0.805 222 E CB -1.379 28.328 29.700 0.012 0.000 0.744 222 E HN 0.594 nan 8.360 nan 0.000 0.451 223 T N -0.463 114.104 114.554 0.022 0.000 3.072 223 T HA 0.150 4.522 4.350 0.038 0.000 0.266 223 T C 1.402 176.120 174.700 0.030 0.000 1.127 223 T CA 1.085 63.200 62.100 0.026 0.000 1.107 223 T CB -0.105 68.781 68.868 0.030 0.000 0.910 223 T HN 0.512 nan 8.240 nan 0.000 0.513 224 G N 1.509 110.327 108.800 0.031 0.000 2.175 224 G HA2 -0.220 3.763 3.960 0.038 0.000 0.244 224 G HA3 -0.220 3.763 3.960 0.038 0.000 0.244 224 G C -0.065 174.867 174.900 0.053 0.000 0.982 224 G CA -0.441 44.679 45.100 0.034 0.000 0.641 224 G HN 0.467 nan 8.290 nan 0.000 0.527 225 N N 0.032 118.768 118.700 0.059 0.000 2.495 225 N HA 0.712 5.474 4.740 0.038 0.000 0.280 225 N C -0.067 175.504 175.510 0.101 0.000 1.168 225 N CA -0.143 52.952 53.050 0.076 0.000 0.978 225 N CB 1.352 39.879 38.487 0.067 0.000 1.191 225 N HN 0.423 nan 8.380 nan 0.000 0.497 226 M N 1.084 120.763 119.600 0.133 0.000 2.393 226 M HA 0.229 4.732 4.480 0.038 0.000 0.299 226 M C -1.428 175.004 176.300 0.220 0.000 1.103 226 M CA -0.807 54.598 55.300 0.175 0.000 0.910 226 M CB 1.564 34.300 32.600 0.226 0.000 1.659 226 M HN 0.551 nan 8.290 nan 0.000 0.445 227 D N 2.067 122.570 120.400 0.172 0.000 2.432 227 D HA 0.150 4.813 4.640 0.038 0.000 0.258 227 D C 0.591 176.850 176.300 -0.069 0.000 1.146 227 D CA -0.479 53.601 54.000 0.134 0.000 1.015 227 D CB 0.368 41.215 40.800 0.079 0.000 1.107 227 D HN 0.583 nan 8.370 nan 0.000 0.529 228 F N 0.427 120.010 119.950 -0.611 0.000 2.095 228 F HA -0.211 4.340 4.527 0.040 0.000 0.298 228 F C 1.598 177.209 175.800 -0.314 0.000 1.104 228 F CA 1.834 59.272 58.000 -0.937 0.000 1.232 228 F CB -0.195 38.278 39.000 -0.879 0.000 0.987 228 F HN 0.223 nan 8.300 nan 0.000 0.475 229 D N 0.344 120.590 120.400 -0.257 0.000 2.103 229 D HA -0.234 4.429 4.640 0.038 0.000 0.190 229 D C 1.851 178.068 176.300 -0.139 0.000 0.997 229 D CA 1.786 55.647 54.000 -0.231 0.000 0.833 229 D CB -0.636 40.126 40.800 -0.064 0.000 0.961 229 D HN 0.307 nan 8.370 nan 0.000 0.447 230 N N 0.083 118.759 118.700 -0.039 0.000 2.223 230 N HA -0.126 4.636 4.740 0.038 0.000 0.185 230 N C 1.533 176.968 175.510 -0.124 0.000 1.016 230 N CA 0.248 53.309 53.050 0.019 0.000 0.863 230 N CB -0.512 38.077 38.487 0.170 0.000 0.983 230 N HN 0.135 nan 8.380 nan 0.000 0.429 231 F N 1.633 121.423 119.950 -0.268 0.000 2.075 231 F HA -0.113 4.438 4.527 0.040 0.000 0.297 231 F C 1.938 177.465 175.800 -0.456 0.000 1.113 231 F CA 1.129 58.935 58.000 -0.323 0.000 1.218 231 F CB -0.255 38.629 39.000 -0.194 0.000 0.984 231 F HN -0.085 nan 8.300 nan 0.000 0.472 232 I N -0.302 120.008 120.570 -0.433 0.000 2.252 232 I HA -0.241 3.952 4.170 0.038 0.000 0.245 232 I C 2.469 178.382 176.117 -0.340 0.000 1.102 232 I CA 1.366 62.430 61.300 -0.394 0.000 1.385 232 I CB -1.811 36.087 38.000 -0.169 0.000 1.064 232 I HN 0.123 nan 8.210 nan 0.000 0.414 233 S N 0.339 115.897 115.700 -0.237 0.000 2.359 233 S HA -0.230 4.262 4.470 0.038 0.000 0.224 233 S C 2.254 176.622 174.600 -0.386 0.000 1.035 233 S CA 1.573 59.664 58.200 -0.182 0.000 1.018 233 S CB -0.763 62.423 63.200 -0.023 0.000 0.876 233 S HN 0.583 nan 8.310 nan 0.000 0.448 234 C N 1.743 120.591 119.300 -0.753 0.000 2.429 234 C HA 0.019 4.502 4.460 0.038 0.000 0.277 234 C C 2.446 177.012 174.990 -0.707 0.000 1.262 234 C CA 0.608 58.974 59.018 -1.086 0.000 1.733 234 C CB -1.573 25.375 27.740 -1.320 0.000 2.010 234 C HN 0.564 nan 8.230 nan 0.000 0.483 235 L N 0.176 120.887 121.223 -0.854 0.000 2.109 235 L HA -0.062 4.300 4.340 0.038 0.000 0.207 235 L C 2.624 179.092 176.870 -0.672 0.000 1.086 235 L CA 0.995 55.197 54.840 -1.062 0.000 0.760 235 L CB -0.614 40.223 42.059 -2.036 0.000 0.910 235 L HN 0.213 nan 8.230 nan 0.000 0.437 236 V N 0.042 119.722 119.914 -0.391 0.000 2.407 236 V HA -0.283 3.860 4.120 0.038 0.000 0.248 236 V C 2.658 178.738 176.094 -0.022 0.000 1.055 236 V CA 1.871 64.177 62.300 0.012 0.000 1.049 236 V CB -0.580 31.255 31.823 0.020 0.000 0.662 236 V HN 0.435 nan 8.190 nan 0.000 0.455 237 R N -0.411 120.013 120.500 -0.127 0.000 2.062 237 R HA -0.100 4.263 4.340 0.038 0.000 0.229 237 R C 2.217 178.465 176.300 -0.087 0.000 1.128 237 R CA 1.353 57.401 56.100 -0.088 0.000 0.960 237 R CB -0.396 29.859 30.300 -0.076 0.000 0.855 237 R HN 0.380 nan 8.270 nan 0.000 0.432 238 L N 1.423 122.533 121.223 -0.188 0.000 2.012 238 L HA -0.182 4.181 4.340 0.038 0.000 0.210 238 L C 1.681 178.598 176.870 0.078 0.000 1.073 238 L CA 2.372 57.094 54.840 -0.196 0.000 0.748 238 L CB -0.813 40.909 42.059 -0.561 0.000 0.891 238 L HN 0.298 nan 8.230 nan 0.000 0.431 239 D N -1.030 119.459 120.400 0.148 0.000 2.144 239 D HA -0.178 4.484 4.640 0.038 0.000 0.199 239 D C 2.074 178.563 176.300 0.315 0.000 0.984 239 D CA 1.327 55.583 54.000 0.427 0.000 0.834 239 D CB 0.010 41.138 40.800 0.546 0.000 0.955 239 D HN 0.428 nan 8.370 nan 0.000 0.465 240 A N -0.072 122.854 122.820 0.176 0.000 1.930 240 A HA -0.096 4.247 4.320 0.038 0.000 0.217 240 A C 2.141 179.773 177.584 0.080 0.000 1.175 240 A CA 1.213 53.309 52.037 0.097 0.000 0.627 240 A CB -0.427 18.587 19.000 0.024 0.000 0.815 240 A HN 0.238 nan 8.150 nan 0.000 0.443 241 M N -1.758 117.874 119.600 0.053 0.000 2.254 241 M HA 0.046 4.549 4.480 0.038 0.000 0.265 241 M C 1.863 178.186 176.300 0.039 0.000 1.066 241 M CA 1.033 56.325 55.300 -0.012 0.000 1.123 241 M CB -1.395 31.137 32.600 -0.113 0.000 1.388 241 M HN 0.441 nan 8.290 nan 0.000 0.425 242 F N 0.593 120.597 119.950 0.090 0.000 2.186 242 F HA -0.097 4.460 4.527 0.050 0.000 0.299 242 F C 2.600 178.504 175.800 0.174 0.000 1.090 242 F CA 1.347 59.433 58.000 0.144 0.000 1.307 242 F CB -0.328 38.786 39.000 0.191 0.000 1.019 242 F HN 0.119 nan 8.300 nan 0.000 0.489 243 R N -0.291 120.400 120.500 0.319 0.000 2.092 243 R HA -0.110 4.252 4.340 0.038 0.000 0.231 243 R C 2.404 178.788 176.300 0.140 0.000 1.119 243 R CA 1.123 57.340 56.100 0.195 0.000 0.970 243 R CB -0.730 29.636 30.300 0.110 0.000 0.864 243 R HN 0.272 nan 8.270 nan 0.000 0.440 244 A N 0.846 123.734 122.820 0.113 0.000 1.877 244 A HA -0.200 4.143 4.320 0.038 0.000 0.216 244 A C 1.940 179.572 177.584 0.081 0.000 1.186 244 A CA 1.108 53.181 52.037 0.060 0.000 0.620 244 A CB -0.663 18.343 19.000 0.009 0.000 0.822 244 A HN 0.320 nan 8.150 nan 0.000 0.443 245 F N 0.326 120.278 119.950 0.004 0.000 2.046 245 F HA -0.213 4.347 4.527 0.055 0.000 0.297 245 F C 2.434 178.263 175.800 0.048 0.000 1.123 245 F CA 2.313 60.322 58.000 0.014 0.000 1.199 245 F CB -0.329 38.665 39.000 -0.010 0.000 0.972 245 F HN 0.164 nan 8.300 nan 0.000 0.474 246 R N 0.206 120.888 120.500 0.304 0.000 2.139 246 R HA -0.212 4.151 4.340 0.038 0.000 0.243 246 R C 2.472 178.807 176.300 0.058 0.000 1.145 246 R CA 1.731 57.953 56.100 0.203 0.000 0.976 246 R CB -0.498 29.941 30.300 0.232 0.000 0.866 246 R HN 0.529 nan 8.270 nan 0.000 0.449 247 S N -0.201 115.518 115.700 0.030 0.000 2.419 247 S HA -0.100 4.392 4.470 0.038 0.000 0.233 247 S C 1.773 176.348 174.600 -0.042 0.000 1.016 247 S CA 0.916 59.115 58.200 -0.002 0.000 0.974 247 S CB -0.127 63.073 63.200 -0.000 0.000 0.786 247 S HN 0.372 nan 8.310 nan 0.000 0.492 248 L N 0.373 121.533 121.223 -0.105 0.000 2.585 248 L HA 0.231 4.594 4.340 0.038 0.000 0.226 248 L C 2.056 178.824 176.870 -0.170 0.000 1.113 248 L CA 0.300 55.055 54.840 -0.142 0.000 0.876 248 L CB -0.191 41.757 42.059 -0.186 0.000 1.072 248 L HN 0.248 nan 8.230 nan 0.000 0.468 249 D N 0.750 121.053 120.400 -0.161 0.000 2.129 249 D HA -0.092 4.570 4.640 0.038 0.000 0.220 249 D C 1.452 177.736 176.300 -0.026 0.000 0.988 249 D CA 1.148 55.089 54.000 -0.100 0.000 0.904 249 D CB 0.343 41.148 40.800 0.007 0.000 1.018 249 D HN -0.015 nan 8.370 nan 0.000 0.444 250 K N -1.548 118.857 120.400 0.010 0.000 8.070 250 K HA -0.340 4.003 4.320 0.038 0.000 0.487 250 K C 1.434 178.049 176.600 0.024 0.000 0.363 250 K CA 1.581 57.877 56.287 0.016 0.000 1.957 250 K CB -1.539 30.962 32.500 0.002 0.000 0.676 250 K HN 0.174 nan 8.250 nan 0.000 0.908 251 N N 0.556 119.268 118.700 0.020 0.000 2.453 251 N HA -0.036 4.726 4.740 0.038 0.000 0.183 251 N C 0.896 176.431 175.510 0.040 0.000 1.041 251 N CA 1.504 54.569 53.050 0.025 0.000 0.900 251 N CB 0.204 38.703 38.487 0.019 0.000 0.961 251 N HN 0.548 nan 8.380 nan 0.000 0.443 252 G N -0.697 108.137 108.800 0.057 0.000 2.143 252 G HA2 -0.317 3.665 3.960 0.038 0.000 0.248 252 G HA3 -0.317 3.665 3.960 0.038 0.000 0.248 252 G C 0.881 175.836 174.900 0.091 0.000 0.991 252 G CA 0.886 46.035 45.100 0.082 0.000 0.689 252 G HN 0.505 nan 8.290 nan 0.000 0.522 253 T N -2.660 111.946 114.554 0.087 0.000 3.023 253 T HA 0.357 4.729 4.350 0.038 0.000 0.266 253 T C 2.554 177.332 174.700 0.130 0.000 1.093 253 T CA 1.678 63.831 62.100 0.088 0.000 1.129 253 T CB -0.009 68.897 68.868 0.064 0.000 0.899 253 T HN 2.216 nan 8.240 nan 0.000 0.491 254 G N 0.716 109.642 108.800 0.210 0.000 2.159 254 G HA2 -0.188 3.795 3.960 0.038 0.000 0.256 254 G HA3 -0.188 3.795 3.960 0.038 0.000 0.256 254 G C -0.210 174.914 174.900 0.372 0.000 0.977 254 G CA 0.047 45.334 45.100 0.310 0.000 0.652 254 G HN 0.671 nan 8.290 nan 0.000 0.531 255 Q N -0.088 119.861 119.800 0.249 0.000 2.323 255 Q HA 0.688 5.050 4.340 0.038 0.000 0.271 255 Q C 0.282 176.306 176.000 0.040 0.000 1.048 255 Q CA -0.527 55.383 55.803 0.178 0.000 0.792 255 Q CB 2.335 31.133 28.738 0.101 0.000 1.280 255 Q HN 0.880 nan 8.270 nan 0.000 0.441 256 I N -2.029 118.524 120.570 -0.028 0.000 3.002 256 I HA 0.559 4.751 4.170 0.038 0.000 0.310 256 I C -0.522 175.565 176.117 -0.051 0.000 1.087 256 I CA -1.065 60.144 61.300 -0.152 0.000 1.017 256 I CB 2.338 40.076 38.000 -0.436 0.000 1.226 256 I HN 0.206 nan 8.210 nan 0.000 0.443 257 Q N 2.749 122.519 119.800 -0.049 0.000 2.333 257 Q HA 0.681 5.044 4.340 0.038 0.000 0.267 257 Q C -1.433 174.566 176.000 -0.001 0.000 1.012 257 Q CA -0.727 55.067 55.803 -0.015 0.000 0.824 257 Q CB 3.013 31.743 28.738 -0.014 0.000 1.290 257 Q HN 0.662 nan 8.270 nan 0.000 0.449 258 V N 2.172 122.103 119.914 0.028 0.000 2.925 258 V HA 0.439 4.582 4.120 0.038 0.000 0.311 258 V C -0.480 175.645 176.094 0.051 0.000 1.104 258 V CA -1.140 61.203 62.300 0.072 0.000 0.954 258 V CB 2.143 34.083 31.823 0.194 0.000 1.022 258 V HN 0.869 nan 8.190 nan 0.000 0.427 259 N N 1.616 120.356 118.700 0.066 0.000 2.518 259 N HA 0.505 5.267 4.740 0.038 0.000 0.284 259 N C 0.551 176.115 175.510 0.091 0.000 1.230 259 N CA -0.880 52.196 53.050 0.043 0.000 0.941 259 N CB 1.208 39.713 38.487 0.030 0.000 1.219 259 N HN 0.523 nan 8.380 nan 0.000 0.560 260 I N -0.422 120.184 120.570 0.059 0.000 2.264 260 I HA -0.228 3.965 4.170 0.038 0.000 0.248 260 I C 2.189 178.403 176.117 0.161 0.000 1.111 260 I CA 1.601 62.965 61.300 0.107 0.000 1.382 260 I CB -0.460 37.568 38.000 0.046 0.000 1.060 260 I HN 0.815 nan 8.210 nan 0.000 0.418 261 Q N 0.280 120.139 119.800 0.099 0.000 2.084 261 Q HA -0.250 4.112 4.340 0.038 0.000 0.202 261 Q C 2.094 178.148 176.000 0.090 0.000 0.978 261 Q CA 2.020 57.871 55.803 0.079 0.000 0.844 261 Q CB -0.153 28.611 28.738 0.043 0.000 0.898 261 Q HN 0.633 nan 8.270 nan 0.000 0.426 262 E N -0.140 120.120 120.200 0.101 0.000 2.106 262 E HA -0.198 4.175 4.350 0.038 0.000 0.192 262 E C 1.621 178.295 176.600 0.123 0.000 0.984 262 E CA 0.945 57.397 56.400 0.088 0.000 0.806 262 E CB -0.392 29.355 29.700 0.079 0.000 0.750 262 E HN 0.538 nan 8.360 nan 0.000 0.458 263 W N 1.747 123.046 121.300 -0.000 0.000 2.332 263 W HA -0.223 4.424 4.660 -0.020 0.000 0.321 263 W C 1.719 178.248 176.519 0.016 0.000 1.219 263 W CA 1.352 58.701 57.345 0.006 0.000 1.277 263 W CB -0.390 29.072 29.460 0.004 0.000 1.161 263 W HN 0.064 nan 8.180 nan 0.000 0.476 264 L N 0.459 121.764 121.223 0.137 0.000 2.079 264 L HA -0.289 4.074 4.340 0.038 0.000 0.210 264 L C 2.786 179.639 176.870 -0.028 0.000 1.081 264 L CA 1.861 56.719 54.840 0.030 0.000 0.752 264 L CB -1.112 41.011 42.059 0.107 0.000 0.896 264 L HN 0.169 nan 8.230 nan 0.000 0.433 265 Q N 0.501 120.300 119.800 -0.002 0.000 2.084 265 Q HA -0.197 4.166 4.340 0.038 0.000 0.202 265 Q C 2.304 178.307 176.000 0.004 0.000 0.978 265 Q CA 1.462 57.269 55.803 0.007 0.000 0.844 265 Q CB 0.009 28.752 28.738 0.009 0.000 0.898 265 Q HN 0.523 nan 8.270 nan 0.000 0.426 266 L N -0.111 121.069 121.223 -0.072 0.000 2.240 266 L HA -0.062 4.301 4.340 0.038 0.000 0.211 266 L C 2.460 179.219 176.870 -0.184 0.000 1.106 266 L CA 1.421 56.195 54.840 -0.109 0.000 0.793 266 L CB -0.202 41.773 42.059 -0.141 0.000 0.927 266 L HN 0.396 nan 8.230 nan 0.000 0.446 267 T N -4.927 109.452 114.554 -0.291 0.000 3.042 267 T HA 0.048 4.421 4.350 0.038 0.000 0.245 267 T C 1.858 176.469 174.700 -0.148 0.000 1.029 267 T CA -0.010 61.904 62.100 -0.309 0.000 1.120 267 T CB 0.084 68.611 68.868 -0.568 0.000 0.917 267 T HN -0.082 nan 8.240 nan 0.000 0.467 268 M N 0.567 120.120 119.600 -0.079 0.000 2.193 268 M HA 0.231 4.733 4.480 0.038 0.000 0.265 268 M C 0.812 177.163 176.300 0.084 0.000 1.071 268 M CA 0.769 56.074 55.300 0.007 0.000 1.140 268 M CB -1.177 31.443 32.600 0.033 0.000 1.369 268 M HN 0.276 nan 8.290 nan 0.000 0.423 269 Y N 2.772 123.036 120.300 -0.060 0.000 2.724 269 Y HA 0.260 4.831 4.550 0.034 0.000 0.354 269 Y C 0.279 176.155 175.900 -0.041 0.000 1.270 269 Y CA -1.061 57.015 58.100 -0.040 0.000 1.902 269 Y CB -0.710 37.730 38.460 -0.033 0.000 1.981 269 Y HN 0.199 nan 8.280 nan 0.000 0.428 270 S N 0.000 115.608 115.700 -0.154 0.000 2.498 270 S HA 0.000 4.493 4.470 0.038 0.000 0.327 270 S CA 0.000 58.093 58.200 -0.178 0.000 1.107 270 S CB 0.000 63.129 63.200 -0.119 0.000 0.593 270 S HN 0.000 nan 8.310 nan 0.000 0.517