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 1f2i_1_H DATA FIRST_RESID 2093 DATA SEQUENCE NLLNYVVPKM RPYACPVESC DRRFSRSDEL TRHIRIHTGQ KPFQCRICMR DATA SEQUENCE NFSRSDHLTT HIRTHT 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 2093 N HA 0.000 nan 4.740 nan 0.000 0.220 2093 N C 0.000 175.552 175.510 0.070 0.000 1.280 2093 N CA 0.000 53.077 53.050 0.044 0.000 0.885 2093 N CB 0.000 38.509 38.487 0.036 0.000 1.341 2094 L N 4.147 125.403 121.223 0.054 0.000 2.191 2094 L HA 0.138 4.477 4.340 -0.002 0.000 0.212 2094 L C 1.630 178.554 176.870 0.091 0.000 1.103 2094 L CA 1.679 56.557 54.840 0.063 0.000 0.769 2094 L CB -0.199 41.862 42.059 0.003 0.000 0.908 2094 L HN 0.729 nan 8.230 nan 0.000 0.438 2095 L N -0.456 120.804 121.223 0.062 0.000 2.265 2095 L HA -0.164 4.175 4.340 -0.002 0.000 0.215 2095 L C 1.292 178.202 176.870 0.067 0.000 1.117 2095 L CA 0.697 55.571 54.840 0.056 0.000 0.782 2095 L CB -0.473 41.607 42.059 0.035 0.000 0.914 2095 L HN 0.385 nan 8.230 nan 0.000 0.441 2096 N N -1.561 117.185 118.700 0.077 0.000 2.230 2096 N HA -0.010 4.729 4.740 -0.002 0.000 0.202 2096 N C -0.143 175.408 175.510 0.068 0.000 1.119 2096 N CA -0.041 53.043 53.050 0.057 0.000 0.851 2096 N CB 0.150 38.659 38.487 0.036 0.000 0.990 2096 N HN 0.203 nan 8.380 nan 0.000 0.497 2097 Y N 2.064 122.365 120.300 0.003 0.000 2.377 2097 Y HA 0.225 4.774 4.550 -0.002 0.000 0.330 2097 Y C 0.134 176.037 175.900 0.005 0.000 1.108 2097 Y CA -0.627 57.475 58.100 0.004 0.000 1.308 2097 Y CB 0.579 39.041 38.460 0.004 0.000 1.216 2097 Y HN -0.154 nan 8.280 nan 0.000 0.518 2098 V N 4.511 124.099 119.914 -0.544 0.000 2.531 2098 V HA 0.467 4.586 4.120 -0.002 0.000 0.301 2098 V C -0.651 175.136 176.094 -0.512 0.000 1.034 2098 V CA -1.309 60.810 62.300 -0.302 0.000 0.865 2098 V CB 0.863 32.578 31.823 -0.180 0.000 0.995 2098 V HN 0.565 nan 8.190 nan 0.000 0.424 2099 V N 6.070 125.910 119.914 -0.124 0.000 2.539 2099 V HA 0.128 4.247 4.120 -0.002 0.000 0.300 2099 V C -1.499 174.546 176.094 -0.082 0.000 1.019 2099 V CA -0.160 62.145 62.300 0.008 0.000 1.160 2099 V CB -0.207 31.690 31.823 0.123 0.000 0.901 2099 V HN 0.930 nan 8.190 nan 0.000 0.481 2100 P HA 0.229 nan 4.420 nan 0.000 0.271 2100 P C -0.270 177.021 177.300 -0.015 0.000 1.218 2100 P CA -0.472 62.588 63.100 -0.067 0.000 0.780 2100 P CB 0.486 32.156 31.700 -0.051 0.000 0.901 2101 K N 3.057 123.448 120.400 -0.016 0.000 2.350 2101 K HA 0.397 4.716 4.320 -0.002 0.000 0.279 2101 K C 0.383 176.988 176.600 0.008 0.000 1.027 2101 K CA 0.248 56.538 56.287 0.004 0.000 0.969 2101 K CB 0.294 32.794 32.500 -0.001 0.000 0.954 2101 K HN 0.602 nan 8.250 nan 0.000 0.474 2102 M N 0.261 119.876 119.600 0.023 0.000 2.924 2102 M HA 0.500 4.979 4.480 -0.002 0.000 0.271 2102 M C -1.372 174.951 176.300 0.037 0.000 1.280 2102 M CA -1.145 54.166 55.300 0.018 0.000 0.813 2102 M CB 2.132 34.739 32.600 0.012 0.000 1.658 2102 M HN 0.300 nan 8.290 nan 0.000 0.467 2103 R N -0.164 120.348 120.500 0.020 0.000 2.855 2103 R HA 0.341 4.680 4.340 -0.002 0.000 0.261 2103 R C -2.628 173.677 176.300 0.008 0.000 1.826 2103 R CA -1.364 54.763 56.100 0.045 0.000 1.435 2103 R CB 0.890 31.180 30.300 -0.017 0.000 1.383 2103 R HN 0.427 nan 8.270 nan 0.000 0.583 2104 P HA -0.046 nan 4.420 nan 0.000 0.240 2104 P C -0.527 176.602 177.300 -0.286 0.000 1.190 2104 P CA 0.530 63.505 63.100 -0.209 0.000 0.781 2104 P CB 0.248 31.741 31.700 -0.345 0.000 0.931 2105 Y N 0.959 121.306 120.300 0.078 0.000 2.518 2105 Y HA 0.524 5.073 4.550 -0.002 0.000 0.344 2105 Y C 0.891 176.869 175.900 0.131 0.000 0.982 2105 Y CA -1.068 57.102 58.100 0.117 0.000 1.234 2105 Y CB 0.235 38.790 38.460 0.158 0.000 1.114 2105 Y HN -0.074 nan 8.280 nan 0.000 0.515 2106 A N 2.103 125.028 122.820 0.174 0.000 2.306 2106 A HA 0.429 4.748 4.320 -0.002 0.000 0.314 2106 A C -0.292 177.399 177.584 0.179 0.000 1.164 2106 A CA -0.757 51.351 52.037 0.118 0.000 0.822 2106 A CB 0.420 19.447 19.000 0.046 0.000 1.130 2106 A HN 0.900 nan 8.150 nan 0.000 0.496 2107 C N 4.670 124.081 119.300 0.185 0.000 2.648 2107 C HA 0.366 4.825 4.460 -0.002 0.000 0.419 2107 C C -0.342 174.756 174.990 0.180 0.000 1.352 2107 C CA -0.915 58.268 59.018 0.276 0.000 1.816 2107 C CB -0.072 27.905 27.740 0.395 0.000 2.598 2107 C HN 0.742 nan 8.230 nan 0.000 0.598 2108 P HA -0.035 nan 4.420 nan 0.000 0.223 2108 P C 0.459 177.792 177.300 0.055 0.000 1.151 2108 P CA 0.705 63.863 63.100 0.097 0.000 0.787 2108 P CB -0.244 31.512 31.700 0.093 0.000 0.788 2109 V N 2.717 122.657 119.914 0.043 0.000 2.557 2109 V HA -0.063 4.056 4.120 -0.002 0.000 0.301 2109 V C 2.035 178.114 176.094 -0.024 0.000 1.026 2109 V CA 0.629 62.892 62.300 -0.061 0.000 1.137 2109 V CB 0.165 31.819 31.823 -0.282 0.000 0.917 2109 V HN 0.059 nan 8.190 nan 0.000 0.484 2110 E N 3.145 123.327 120.200 -0.029 0.000 2.110 2110 E HA -0.136 4.213 4.350 -0.002 0.000 0.193 2110 E C 2.135 178.728 176.600 -0.012 0.000 0.988 2110 E CA 1.638 58.030 56.400 -0.013 0.000 0.804 2110 E CB -0.032 29.660 29.700 -0.014 0.000 0.745 2110 E HN 0.911 nan 8.360 nan 0.000 0.458 2111 S N -1.081 114.601 115.700 -0.029 0.000 2.631 2111 S HA 0.055 4.524 4.470 -0.002 0.000 0.217 2111 S C 0.813 175.420 174.600 0.011 0.000 0.958 2111 S CA -0.497 57.694 58.200 -0.015 0.000 0.920 2111 S CB -0.405 62.779 63.200 -0.026 0.000 0.776 2111 S HN 0.126 nan 8.310 nan 0.000 0.517 2112 C N 3.227 122.543 119.300 0.027 0.000 2.379 2112 C HA 0.635 5.094 4.460 -0.002 0.000 0.323 2112 C C 0.235 175.267 174.990 0.070 0.000 1.262 2112 C CA -0.618 58.462 59.018 0.102 0.000 1.581 2112 C CB 1.148 29.031 27.740 0.239 0.000 2.221 2112 C HN 0.620 nan 8.230 nan 0.000 0.497 2113 D N 3.357 123.783 120.400 0.042 0.000 2.424 2113 D HA 0.077 4.716 4.640 -0.002 0.000 0.220 2113 D C 0.406 176.662 176.300 -0.073 0.000 1.150 2113 D CA -0.109 53.886 54.000 -0.009 0.000 0.831 2113 D CB -0.095 40.696 40.800 -0.015 0.000 0.981 2113 D HN 0.500 nan 8.370 nan 0.000 0.500 2114 R N 0.875 121.314 120.500 -0.101 0.000 2.340 2114 R HA 0.471 4.810 4.340 -0.002 0.000 0.300 2114 R C 0.045 176.089 176.300 -0.426 0.000 1.069 2114 R CA -0.213 55.680 56.100 -0.345 0.000 0.984 2114 R CB 1.149 31.139 30.300 -0.517 0.000 1.003 2114 R HN 0.045 nan 8.270 nan 0.000 0.459 2115 R N 2.908 123.056 120.500 -0.585 0.000 2.628 2115 R HA 0.421 4.760 4.340 -0.002 0.000 0.288 2115 R C -1.029 174.899 176.300 -0.621 0.000 0.980 2115 R CA -0.621 55.237 56.100 -0.403 0.000 0.891 2115 R CB 1.590 31.783 30.300 -0.178 0.000 1.188 2115 R HN 0.348 nan 8.270 nan 0.000 0.450 2116 F N -0.555 119.433 119.950 0.064 0.000 2.598 2116 F HA 0.237 4.763 4.527 -0.002 0.000 0.327 2116 F C 1.631 177.536 175.800 0.174 0.000 1.057 2116 F CA -0.727 57.319 58.000 0.077 0.000 0.957 2116 F CB 1.969 40.992 39.000 0.039 0.000 1.278 2116 F HN 0.567 nan 8.300 nan 0.000 0.484 2117 S N 0.145 116.041 115.700 0.327 0.000 2.436 2117 S HA 0.178 4.647 4.470 -0.002 0.000 0.228 2117 S C 0.619 175.417 174.600 0.330 0.000 1.014 2117 S CA 0.304 58.666 58.200 0.270 0.000 0.950 2117 S CB -0.068 63.227 63.200 0.158 0.000 0.784 2117 S HN 0.606 nan 8.310 nan 0.000 0.504 2118 R N 0.659 121.257 120.500 0.162 0.000 2.854 2118 R HA 0.510 4.849 4.340 -0.002 0.000 0.271 2118 R C 0.951 176.918 176.300 -0.555 0.000 0.996 2118 R CA 0.192 56.191 56.100 -0.168 0.000 0.961 2118 R CB 1.538 31.772 30.300 -0.110 0.000 1.182 2118 R HN 0.305 nan 8.270 nan 0.000 0.479 2119 S N -0.402 114.688 115.700 -1.016 0.000 2.470 2119 S HA -0.121 4.348 4.470 -0.002 0.000 0.225 2119 S C 1.115 175.491 174.600 -0.373 0.000 1.006 2119 S CA 0.893 58.589 58.200 -0.840 0.000 0.934 2119 S CB -0.077 62.644 63.200 -0.798 0.000 0.778 2119 S HN 0.766 nan 8.310 nan 0.000 0.517 2120 D N 1.680 121.901 120.400 -0.299 0.000 2.312 2120 D HA -0.080 4.559 4.640 -0.002 0.000 0.211 2120 D C 1.458 177.613 176.300 -0.242 0.000 0.964 2120 D CA 0.656 54.534 54.000 -0.205 0.000 0.877 2120 D CB -0.404 40.305 40.800 -0.152 0.000 0.924 2120 D HN 0.566 nan 8.370 nan 0.000 0.515 2121 E N -0.227 119.778 120.200 -0.325 0.000 2.076 2121 E HA -0.043 4.306 4.350 -0.002 0.000 0.190 2121 E C 2.004 178.113 176.600 -0.818 0.000 0.979 2121 E CA 0.271 56.362 56.400 -0.514 0.000 0.807 2121 E CB -0.018 29.390 29.700 -0.487 0.000 0.761 2121 E HN 0.142 nan 8.360 nan 0.000 0.454 2122 L N 0.731 121.572 121.223 -0.637 0.000 2.156 2122 L HA -0.074 4.265 4.340 -0.002 0.000 0.208 2122 L C 2.102 178.906 176.870 -0.109 0.000 1.095 2122 L CA 1.597 56.229 54.840 -0.346 0.000 0.770 2122 L CB -0.292 41.825 42.059 0.096 0.000 0.914 2122 L HN 0.002 nan 8.230 nan 0.000 0.439 2123 T N -0.672 113.808 114.554 -0.123 0.000 2.867 2123 T HA -0.117 4.232 4.350 -0.002 0.000 0.268 2123 T C 2.027 176.700 174.700 -0.045 0.000 1.057 2123 T CA 1.217 63.288 62.100 -0.048 0.000 1.136 2123 T CB -0.111 68.729 68.868 -0.048 0.000 0.874 2123 T HN 0.335 nan 8.240 nan 0.000 0.466 2124 R N -0.257 120.183 120.500 -0.101 0.000 2.062 2124 R HA -0.044 4.295 4.340 -0.002 0.000 0.229 2124 R C 2.411 178.674 176.300 -0.062 0.000 1.128 2124 R CA 1.372 57.430 56.100 -0.071 0.000 0.960 2124 R CB -0.365 29.865 30.300 -0.116 0.000 0.855 2124 R HN 0.482 nan 8.270 nan 0.000 0.432 2125 H N 1.011 119.956 119.070 -0.208 0.000 2.353 2125 H HA -0.074 4.481 4.556 -0.001 0.000 0.298 2125 H C 1.703 176.961 175.328 -0.117 0.000 1.103 2125 H CA 1.879 57.846 56.048 -0.135 0.000 1.293 2125 H CB -0.194 29.516 29.762 -0.086 0.000 1.372 2125 H HN 0.133 nan 8.280 nan 0.000 0.501 2126 I N 0.254 120.750 120.570 -0.122 0.000 2.850 2126 I HA -0.181 3.988 4.170 -0.002 0.000 0.266 2126 I C 1.903 177.939 176.117 -0.134 0.000 1.257 2126 I CA 0.900 62.138 61.300 -0.104 0.000 1.465 2126 I CB -0.304 37.743 38.000 0.079 0.000 1.091 2126 I HN 0.302 nan 8.210 nan 0.000 0.467 2127 R N 0.361 120.781 120.500 -0.133 0.000 2.299 2127 R HA 0.092 4.431 4.340 -0.002 0.000 0.197 2127 R C 2.020 178.249 176.300 -0.119 0.000 0.971 2127 R CA 0.616 56.669 56.100 -0.079 0.000 1.030 2127 R CB 0.067 30.354 30.300 -0.023 0.000 0.932 2127 R HN 0.400 nan 8.270 nan 0.000 0.477 2128 I N -0.271 120.138 120.570 -0.269 0.000 2.584 2128 I HA -0.183 3.986 4.170 -0.002 0.000 0.255 2128 I C 1.829 177.821 176.117 -0.208 0.000 1.145 2128 I CA 0.865 62.001 61.300 -0.274 0.000 1.462 2128 I CB -0.035 37.705 38.000 -0.433 0.000 1.102 2128 I HN 0.171 nan 8.210 nan 0.000 0.433 2129 H N -0.288 118.710 119.070 -0.119 0.000 2.415 2129 H HA -0.004 4.551 4.556 -0.002 0.000 0.297 2129 H C 2.379 177.683 175.328 -0.041 0.000 1.048 2129 H CA 1.912 57.919 56.048 -0.069 0.000 1.365 2129 H CB -0.434 29.290 29.762 -0.063 0.000 1.421 2129 H HN 0.352 nan 8.280 nan 0.000 0.533 2130 T N -3.252 111.344 114.554 0.069 0.000 3.057 2130 T HA 0.214 4.563 4.350 -0.002 0.000 0.254 2130 T C 1.786 176.490 174.700 0.005 0.000 1.094 2130 T CA 0.701 62.821 62.100 0.033 0.000 1.088 2130 T CB -0.001 68.879 68.868 0.020 0.000 0.934 2130 T HN 0.460 nan 8.240 nan 0.000 0.497 2131 G N 1.424 110.219 108.800 -0.008 0.000 2.155 2131 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.257 2131 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.257 2131 G C -0.105 174.782 174.900 -0.022 0.000 0.983 2131 G CA 0.160 45.251 45.100 -0.015 0.000 0.676 2131 G HN 0.684 nan 8.290 nan 0.000 0.528 2132 Q N -0.187 119.598 119.800 -0.025 0.000 2.330 2132 Q HA 0.373 4.712 4.340 -0.002 0.000 0.279 2132 Q C 0.204 176.183 176.000 -0.035 0.000 1.024 2132 Q CA 0.647 56.426 55.803 -0.040 0.000 0.900 2132 Q CB 0.417 29.125 28.738 -0.050 0.000 1.221 2132 Q HN 0.358 nan 8.270 nan 0.000 0.396 2133 K N 3.834 124.200 120.400 -0.056 0.000 2.752 2133 K HA 0.205 4.524 4.320 -0.002 0.000 0.199 2133 K C -2.083 174.448 176.600 -0.114 0.000 1.069 2133 K CA -1.390 54.878 56.287 -0.031 0.000 1.033 2133 K CB 1.399 33.883 32.500 -0.026 0.000 1.229 2133 K HN 0.338 nan 8.250 nan 0.000 0.572 2134 P HA -0.071 nan 4.420 nan 0.000 0.218 2134 P C -0.235 176.739 177.300 -0.544 0.000 1.152 2134 P CA 0.690 63.459 63.100 -0.552 0.000 0.826 2134 P CB 0.169 31.332 31.700 -0.896 0.000 0.790 2135 F N 0.781 120.789 119.950 0.095 0.000 2.413 2135 F HA 0.361 4.888 4.527 -0.000 0.000 0.359 2135 F C 1.047 176.983 175.800 0.228 0.000 1.122 2135 F CA -0.521 57.557 58.000 0.129 0.000 1.160 2135 F CB 0.208 39.273 39.000 0.108 0.000 1.146 2135 F HN -0.132 nan 8.300 nan 0.000 0.514 2136 Q N 3.157 123.123 119.800 0.277 0.000 2.309 2136 Q HA 0.421 4.760 4.340 -0.002 0.000 0.264 2136 Q C -0.977 175.193 176.000 0.283 0.000 1.008 2136 Q CA -0.924 55.036 55.803 0.261 0.000 0.853 2136 Q CB 2.120 30.930 28.738 0.120 0.000 1.314 2136 Q HN 0.874 nan 8.270 nan 0.000 0.448 2137 C N 4.934 124.450 119.300 0.359 0.000 2.499 2137 C HA 0.315 4.774 4.460 -0.002 0.000 0.386 2137 C C 1.672 176.774 174.990 0.186 0.000 1.293 2137 C CA -0.404 58.815 59.018 0.335 0.000 1.884 2137 C CB -0.263 27.826 27.740 0.582 0.000 2.509 2137 C HN 1.069 nan 8.230 nan 0.000 0.566 2138 R N 4.226 124.794 120.500 0.112 0.000 2.236 2138 R HA 0.022 4.361 4.340 -0.002 0.000 0.208 2138 R C 1.208 177.509 176.300 0.003 0.000 1.036 2138 R CA 1.232 57.362 56.100 0.051 0.000 1.001 2138 R CB -0.172 30.147 30.300 0.033 0.000 0.896 2138 R HN 0.780 nan 8.270 nan 0.000 0.464 2139 I N 1.070 121.613 120.570 -0.045 0.000 2.494 2139 I HA -0.146 4.023 4.170 -0.002 0.000 0.250 2139 I C 1.998 178.057 176.117 -0.098 0.000 1.112 2139 I CA 0.785 61.981 61.300 -0.174 0.000 1.438 2139 I CB 0.174 37.858 38.000 -0.525 0.000 1.111 2139 I HN 0.414 nan 8.210 nan 0.000 0.431 2140 C N -1.426 117.894 119.300 0.034 0.000 3.183 2140 C HA 0.389 4.848 4.460 -0.002 0.000 0.285 2140 C C 1.313 176.371 174.990 0.113 0.000 1.313 2140 C CA -0.533 58.562 59.018 0.129 0.000 1.711 2140 C CB 0.905 28.835 27.740 0.317 0.000 2.135 2140 C HN 0.552 nan 8.230 nan 0.000 0.651 2141 M N -0.174 119.491 119.600 0.108 0.000 2.939 2141 M HA -0.150 4.329 4.480 -0.002 0.000 0.194 2141 M C 0.335 176.662 176.300 0.045 0.000 0.617 2141 M CA 1.140 56.481 55.300 0.068 0.000 0.734 2141 M CB -2.194 30.426 32.600 0.034 0.000 2.637 2141 M HN 0.832 nan 8.290 nan 0.000 0.316 2142 R N 2.077 122.616 120.500 0.066 0.000 2.438 2142 R HA 0.339 4.678 4.340 -0.002 0.000 0.287 2142 R C 0.083 176.259 176.300 -0.207 0.000 1.077 2142 R CA 0.076 56.099 56.100 -0.128 0.000 1.034 2142 R CB 0.634 30.798 30.300 -0.227 0.000 0.993 2142 R HN 0.242 nan 8.270 nan 0.000 0.459 2143 N N 3.663 122.137 118.700 -0.377 0.000 2.443 2143 N HA 0.320 5.059 4.740 -0.002 0.000 0.295 2143 N C -1.283 173.901 175.510 -0.543 0.000 1.076 2143 N CA -0.096 52.802 53.050 -0.254 0.000 0.919 2143 N CB 1.216 39.629 38.487 -0.124 0.000 1.176 2143 N HN 0.316 nan 8.380 nan 0.000 0.487 2144 F N -0.645 119.352 119.950 0.077 0.000 2.577 2144 F HA 0.257 4.783 4.527 -0.001 0.000 0.318 2144 F C 1.644 177.576 175.800 0.219 0.000 1.065 2144 F CA -0.934 57.141 58.000 0.125 0.000 0.929 2144 F CB 1.383 40.472 39.000 0.148 0.000 1.237 2144 F HN 0.416 nan 8.300 nan 0.000 0.468 2145 S N 0.143 116.068 115.700 0.376 0.000 2.470 2145 S HA 0.227 4.696 4.470 -0.002 0.000 0.225 2145 S C 0.615 175.499 174.600 0.473 0.000 1.006 2145 S CA 0.228 58.614 58.200 0.311 0.000 0.934 2145 S CB -0.018 63.291 63.200 0.182 0.000 0.778 2145 S HN 0.615 nan 8.310 nan 0.000 0.517 2146 R N 0.520 121.254 120.500 0.389 0.000 2.803 2146 R HA 0.489 4.828 4.340 -0.002 0.000 0.276 2146 R C 0.992 177.021 176.300 -0.452 0.000 0.978 2146 R CA 0.229 56.322 56.100 -0.012 0.000 0.939 2146 R CB 1.614 31.804 30.300 -0.183 0.000 1.179 2146 R HN 0.253 nan 8.270 nan 0.000 0.472 2147 S N 0.465 115.501 115.700 -1.108 0.000 2.446 2147 S HA -0.122 4.347 4.470 -0.002 0.000 0.225 2147 S C 1.275 175.561 174.600 -0.523 0.000 1.016 2147 S CA 1.354 58.923 58.200 -1.051 0.000 0.943 2147 S CB -0.003 62.489 63.200 -1.180 0.000 0.786 2147 S HN 0.754 nan 8.310 nan 0.000 0.508 2148 D N 0.738 120.851 120.400 -0.478 0.000 2.144 2148 D HA -0.184 4.455 4.640 -0.002 0.000 0.200 2148 D C 1.595 177.735 176.300 -0.267 0.000 0.978 2148 D CA 1.274 55.061 54.000 -0.356 0.000 0.833 2148 D CB -0.971 39.607 40.800 -0.369 0.000 0.961 2148 D HN 0.500 nan 8.370 nan 0.000 0.470 2149 H N 0.126 119.080 119.070 -0.194 0.000 2.395 2149 H HA 0.045 4.599 4.556 -0.002 0.000 0.299 2149 H C 2.192 177.280 175.328 -0.399 0.000 1.070 2149 H CA 0.848 56.788 56.048 -0.180 0.000 1.356 2149 H CB -0.441 29.292 29.762 -0.049 0.000 1.401 2149 H HN 0.207 nan 8.280 nan 0.000 0.524 2150 L N 0.635 121.585 121.223 -0.454 0.000 1.976 2150 L HA -0.131 4.208 4.340 -0.002 0.000 0.209 2150 L C 2.171 178.838 176.870 -0.337 0.000 1.071 2150 L CA 2.044 56.418 54.840 -0.777 0.000 0.746 2150 L CB -1.178 40.638 42.059 -0.405 0.000 0.890 2150 L HN 0.075 nan 8.230 nan 0.000 0.432 2151 T N -0.289 114.131 114.554 -0.224 0.000 2.649 2151 T HA -0.288 4.061 4.350 -0.002 0.000 0.268 2151 T C 1.787 176.425 174.700 -0.103 0.000 1.036 2151 T CA 2.759 64.777 62.100 -0.136 0.000 1.157 2151 T CB -0.940 67.846 68.868 -0.137 0.000 0.861 2151 T HN 0.793 nan 8.240 nan 0.000 0.445 2152 T N -0.007 114.491 114.554 -0.092 0.000 2.777 2152 T HA -0.192 4.157 4.350 -0.002 0.000 0.266 2152 T C 1.780 176.444 174.700 -0.059 0.000 1.040 2152 T CA 1.848 63.915 62.100 -0.054 0.000 1.141 2152 T CB -0.753 68.109 68.868 -0.011 0.000 0.868 2152 T HN 0.647 nan 8.240 nan 0.000 0.444 2153 H N 1.774 120.738 119.070 -0.176 0.000 2.352 2153 H HA 0.004 4.560 4.556 -0.001 0.000 0.299 2153 H C 2.030 177.299 175.328 -0.099 0.000 1.097 2153 H CA 1.666 57.621 56.048 -0.155 0.000 1.311 2153 H CB -0.611 28.984 29.762 -0.280 0.000 1.377 2153 H HN 0.245 nan 8.280 nan 0.000 0.504 2154 I N 0.983 121.412 120.570 -0.235 0.000 2.399 2154 I HA -0.250 3.919 4.170 -0.002 0.000 0.254 2154 I C 2.018 178.081 176.117 -0.090 0.000 1.146 2154 I CA 1.432 62.667 61.300 -0.109 0.000 1.412 2154 I CB -0.842 37.158 38.000 -0.001 0.000 1.076 2154 I HN 0.433 nan 8.210 nan 0.000 0.432 2155 R N 0.084 120.503 120.500 -0.136 0.000 2.275 2155 R HA -0.035 4.304 4.340 -0.002 0.000 0.199 2155 R C 1.931 178.156 176.300 -0.125 0.000 0.989 2155 R CA 1.212 57.257 56.100 -0.092 0.000 1.016 2155 R CB -0.206 30.053 30.300 -0.068 0.000 0.918 2155 R HN 0.494 nan 8.270 nan 0.000 0.473 2156 T N -2.282 112.119 114.554 -0.255 0.000 3.160 2156 T HA -0.008 4.341 4.350 -0.002 0.000 0.257 2156 T C 1.255 175.786 174.700 -0.281 0.000 1.147 2156 T CA 0.609 62.553 62.100 -0.261 0.000 1.064 2156 T CB -0.087 68.604 68.868 -0.294 0.000 0.949 2156 T HN 0.251 nan 8.240 nan 0.000 0.526 2157 H N 1.519 120.515 119.070 -0.123 0.000 2.547 2157 H HA 0.187 4.742 4.556 -0.002 0.000 0.272 2157 H C 1.651 176.949 175.328 -0.050 0.000 0.971 2157 H CA 1.128 57.129 56.048 -0.079 0.000 1.245 2157 H CB 0.103 29.812 29.762 -0.088 0.000 1.440 2157 H HN 0.606 nan 8.280 nan 0.000 0.540 2158 T N 0.000 114.588 114.554 0.056 0.000 3.816 2158 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 2158 T CA 0.000 62.115 62.100 0.026 0.000 1.349 2158 T CB 0.000 68.874 68.868 0.011 0.000 0.612 2158 T HN 0.000 nan 8.240 nan 0.000 0.658