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_J DATA FIRST_RESID 4093 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 4093 N HA 0.000 nan 4.740 nan 0.000 0.220 4093 N C 0.000 175.543 175.510 0.055 0.000 1.280 4093 N CA 0.000 53.071 53.050 0.034 0.000 0.885 4093 N CB 0.000 38.508 38.487 0.035 0.000 1.341 4094 L N 1.504 122.752 121.223 0.041 0.000 2.261 4094 L HA 0.213 4.550 4.340 -0.004 0.000 0.216 4094 L C 1.472 178.392 176.870 0.084 0.000 1.114 4094 L CA 1.424 56.294 54.840 0.050 0.000 0.777 4094 L CB -0.474 41.573 42.059 -0.019 0.000 0.910 4094 L HN 0.317 nan 8.230 nan 0.000 0.440 4095 L N -0.343 120.914 121.223 0.057 0.000 2.265 4095 L HA -0.147 4.191 4.340 -0.004 0.000 0.215 4095 L C 0.969 177.879 176.870 0.068 0.000 1.117 4095 L CA 0.770 55.642 54.840 0.054 0.000 0.782 4095 L CB -0.588 41.492 42.059 0.034 0.000 0.914 4095 L HN 0.389 nan 8.230 nan 0.000 0.441 4096 N N -1.326 117.421 118.700 0.079 0.000 2.321 4096 N HA 0.042 4.780 4.740 -0.004 0.000 0.242 4096 N C -0.531 175.037 175.510 0.096 0.000 1.141 4096 N CA -0.156 52.934 53.050 0.067 0.000 0.864 4096 N CB 0.140 38.653 38.487 0.043 0.000 1.100 4096 N HN 0.176 nan 8.380 nan 0.000 0.510 4097 Y N 1.644 121.946 120.300 0.003 0.000 2.316 4097 Y HA 0.325 4.873 4.550 -0.004 0.000 0.331 4097 Y C 0.020 175.923 175.900 0.004 0.000 1.083 4097 Y CA -0.982 57.120 58.100 0.003 0.000 1.206 4097 Y CB 0.793 39.255 38.460 0.003 0.000 1.195 4097 Y HN -0.083 nan 8.280 nan 0.000 0.497 4098 V N 4.747 124.366 119.914 -0.492 0.000 2.325 4098 V HA 0.353 4.470 4.120 -0.004 0.000 0.280 4098 V C -0.417 175.349 176.094 -0.547 0.000 1.016 4098 V CA -1.341 60.755 62.300 -0.340 0.000 0.818 4098 V CB 0.269 31.978 31.823 -0.189 0.000 1.019 4098 V HN 0.627 nan 8.190 nan 0.000 0.434 4099 V N 7.271 126.969 119.914 -0.359 0.000 2.798 4099 V HA -0.019 4.098 4.120 -0.004 0.000 0.295 4099 V C -1.256 174.733 176.094 -0.175 0.000 1.066 4099 V CA -0.086 62.102 62.300 -0.185 0.000 1.244 4099 V CB -0.665 31.184 31.823 0.044 0.000 0.829 4099 V HN 0.884 nan 8.190 nan 0.000 0.464 4100 P HA 0.036 nan 4.420 nan 0.000 0.260 4100 P C -0.103 177.169 177.300 -0.046 0.000 1.185 4100 P CA 0.128 63.165 63.100 -0.106 0.000 0.763 4100 P CB 0.268 31.930 31.700 -0.063 0.000 0.776 4101 K N 4.614 124.989 120.400 -0.042 0.000 2.436 4101 K HA 0.205 4.523 4.320 -0.004 0.000 0.282 4101 K C 0.475 177.070 176.600 -0.008 0.000 1.044 4101 K CA 0.454 56.732 56.287 -0.015 0.000 1.028 4101 K CB 0.021 32.512 32.500 -0.016 0.000 0.919 4101 K HN 0.491 nan 8.250 nan 0.000 0.474 4102 M N 1.836 121.441 119.600 0.008 0.000 2.719 4102 M HA 0.437 4.914 4.480 -0.004 0.000 0.291 4102 M C -0.420 175.893 176.300 0.022 0.000 1.264 4102 M CA -0.845 54.456 55.300 0.003 0.000 0.811 4102 M CB 2.296 34.891 32.600 -0.007 0.000 1.756 4102 M HN 0.271 nan 8.290 nan 0.000 0.464 4103 R N 0.335 120.838 120.500 0.005 0.000 2.585 4103 R HA 0.311 4.648 4.340 -0.004 0.000 0.278 4103 R C -2.305 173.989 176.300 -0.009 0.000 1.663 4103 R CA -1.352 54.767 56.100 0.032 0.000 1.592 4103 R CB 0.567 30.859 30.300 -0.013 0.000 1.200 4103 R HN 0.304 nan 8.270 nan 0.000 0.611 4104 P HA -0.076 nan 4.420 nan 0.000 0.231 4104 P C -0.550 176.543 177.300 -0.345 0.000 1.168 4104 P CA 0.741 63.672 63.100 -0.282 0.000 0.779 4104 P CB 0.251 31.666 31.700 -0.475 0.000 0.844 4105 Y N 0.522 120.865 120.300 0.072 0.000 2.518 4105 Y HA 0.544 5.091 4.550 -0.004 0.000 0.344 4105 Y C 0.803 176.775 175.900 0.120 0.000 0.982 4105 Y CA -1.257 56.898 58.100 0.093 0.000 1.234 4105 Y CB 0.291 38.816 38.460 0.109 0.000 1.114 4105 Y HN -0.106 nan 8.280 nan 0.000 0.515 4106 A N 2.109 125.032 122.820 0.172 0.000 2.304 4106 A HA 0.448 4.765 4.320 -0.004 0.000 0.301 4106 A C -0.303 177.361 177.584 0.135 0.000 1.132 4106 A CA -0.723 51.384 52.037 0.117 0.000 0.819 4106 A CB 0.456 19.484 19.000 0.048 0.000 1.094 4106 A HN 0.901 nan 8.150 nan 0.000 0.492 4107 C N 4.477 123.848 119.300 0.118 0.000 2.637 4107 C HA 0.408 4.865 4.460 -0.004 0.000 0.418 4107 C C -0.299 174.727 174.990 0.060 0.000 1.319 4107 C CA -1.113 57.978 59.018 0.122 0.000 1.949 4107 C CB 0.006 27.848 27.740 0.169 0.000 2.639 4107 C HN 0.780 nan 8.230 nan 0.000 0.594 4108 P HA -0.088 nan 4.420 nan 0.000 0.214 4108 P C 0.498 177.783 177.300 -0.025 0.000 1.163 4108 P CA 1.067 64.168 63.100 0.003 0.000 0.883 4108 P CB -0.492 31.205 31.700 -0.005 0.000 0.788 4109 V N 2.275 122.135 119.914 -0.091 0.000 2.717 4109 V HA -0.159 3.959 4.120 -0.004 0.000 0.302 4109 V C 2.109 178.196 176.094 -0.012 0.000 1.097 4109 V CA 0.733 62.974 62.300 -0.098 0.000 1.262 4109 V CB -0.959 30.700 31.823 -0.274 0.000 0.846 4109 V HN 0.208 nan 8.190 nan 0.000 0.485 4110 E N 3.448 123.651 120.200 0.005 0.000 2.085 4110 E HA -0.189 4.158 4.350 -0.004 0.000 0.194 4110 E C 2.045 178.666 176.600 0.036 0.000 0.994 4110 E CA 1.535 57.947 56.400 0.020 0.000 0.801 4110 E CB 0.042 29.752 29.700 0.017 0.000 0.743 4110 E HN 0.974 nan 8.360 nan 0.000 0.453 4111 S N -0.927 114.804 115.700 0.051 0.000 2.561 4111 S HA -0.039 4.428 4.470 -0.004 0.000 0.225 4111 S C 0.786 175.442 174.600 0.093 0.000 0.977 4111 S CA -0.015 58.225 58.200 0.066 0.000 0.926 4111 S CB -0.093 63.152 63.200 0.075 0.000 0.769 4111 S HN 0.274 nan 8.310 nan 0.000 0.533 4112 C N 3.283 122.651 119.300 0.113 0.000 2.291 4112 C HA 0.506 4.963 4.460 -0.004 0.000 0.322 4112 C C -0.362 174.686 174.990 0.097 0.000 1.205 4112 C CA -0.877 58.238 59.018 0.161 0.000 1.495 4112 C CB -0.257 27.681 27.740 0.329 0.000 2.127 4112 C HN 0.349 nan 8.230 nan 0.000 0.452 4113 D N 3.388 123.823 120.400 0.059 0.000 2.587 4113 D HA 0.085 4.722 4.640 -0.004 0.000 0.233 4113 D C 0.599 176.887 176.300 -0.020 0.000 1.213 4113 D CA 0.023 54.035 54.000 0.020 0.000 0.827 4113 D CB 0.098 40.902 40.800 0.007 0.000 1.006 4113 D HN 0.600 nan 8.370 nan 0.000 0.490 4114 R N 1.365 121.849 120.500 -0.026 0.000 2.489 4114 R HA 0.160 4.498 4.340 -0.004 0.000 0.287 4114 R C -0.128 176.032 176.300 -0.234 0.000 1.053 4114 R CA 0.117 56.107 56.100 -0.182 0.000 1.036 4114 R CB 0.529 30.681 30.300 -0.248 0.000 0.966 4114 R HN -0.103 nan 8.270 nan 0.000 0.432 4115 R N 4.152 124.447 120.500 -0.343 0.000 2.534 4115 R HA 0.344 4.681 4.340 -0.004 0.000 0.301 4115 R C -1.121 174.956 176.300 -0.371 0.000 0.961 4115 R CA -0.619 55.355 56.100 -0.209 0.000 0.871 4115 R CB 1.447 31.688 30.300 -0.099 0.000 1.170 4115 R HN 0.403 nan 8.270 nan 0.000 0.446 4116 F N -0.333 119.642 119.950 0.042 0.000 2.523 4116 F HA 0.206 4.730 4.527 -0.006 0.000 0.329 4116 F C 1.646 177.552 175.800 0.175 0.000 1.061 4116 F CA -0.574 57.468 58.000 0.071 0.000 0.967 4116 F CB 1.982 41.005 39.000 0.038 0.000 1.218 4116 F HN 0.516 nan 8.300 nan 0.000 0.480 4117 S N 0.692 116.599 115.700 0.344 0.000 2.501 4117 S HA 0.265 4.732 4.470 -0.004 0.000 0.220 4117 S C 0.550 175.375 174.600 0.376 0.000 0.997 4117 S CA 0.117 58.491 58.200 0.291 0.000 0.919 4117 S CB 0.040 63.338 63.200 0.162 0.000 0.778 4117 S HN 0.634 nan 8.310 nan 0.000 0.523 4118 R N 0.333 120.973 120.500 0.234 0.000 2.854 4118 R HA 0.474 4.812 4.340 -0.004 0.000 0.271 4118 R C 0.972 176.945 176.300 -0.545 0.000 0.994 4118 R CA 0.204 56.258 56.100 -0.078 0.000 0.945 4118 R CB 1.565 31.831 30.300 -0.056 0.000 1.194 4118 R HN 0.232 nan 8.270 nan 0.000 0.476 4119 S N 0.264 115.363 115.700 -1.002 0.000 2.446 4119 S HA -0.114 4.354 4.470 -0.004 0.000 0.225 4119 S C 1.164 175.497 174.600 -0.446 0.000 1.016 4119 S CA 1.429 59.049 58.200 -0.967 0.000 0.943 4119 S CB -0.022 62.645 63.200 -0.889 0.000 0.786 4119 S HN 0.727 nan 8.310 nan 0.000 0.508 4120 D N 1.279 121.487 120.400 -0.321 0.000 2.183 4120 D HA -0.108 4.529 4.640 -0.004 0.000 0.203 4120 D C 1.673 177.821 176.300 -0.253 0.000 0.969 4120 D CA 1.038 54.908 54.000 -0.217 0.000 0.842 4120 D CB -0.753 39.958 40.800 -0.148 0.000 0.957 4120 D HN 0.612 nan 8.370 nan 0.000 0.484 4121 E N -0.224 119.790 120.200 -0.309 0.000 2.051 4121 E HA -0.116 4.231 4.350 -0.004 0.000 0.192 4121 E C 2.005 178.104 176.600 -0.835 0.000 0.991 4121 E CA 0.563 56.699 56.400 -0.440 0.000 0.799 4121 E CB -0.151 29.370 29.700 -0.300 0.000 0.748 4121 E HN 0.149 nan 8.360 nan 0.000 0.449 4122 L N 0.890 121.601 121.223 -0.852 0.000 2.201 4122 L HA -0.108 4.229 4.340 -0.004 0.000 0.212 4122 L C 2.032 178.738 176.870 -0.272 0.000 1.105 4122 L CA 1.748 56.165 54.840 -0.705 0.000 0.775 4122 L CB -0.467 41.444 42.059 -0.246 0.000 0.913 4122 L HN 0.023 nan 8.230 nan 0.000 0.440 4123 T N -0.788 113.632 114.554 -0.222 0.000 2.857 4123 T HA -0.100 4.247 4.350 -0.004 0.000 0.266 4123 T C 2.028 176.695 174.700 -0.055 0.000 1.048 4123 T CA 1.153 63.194 62.100 -0.097 0.000 1.139 4123 T CB -0.077 68.739 68.868 -0.087 0.000 0.874 4123 T HN 0.338 nan 8.240 nan 0.000 0.455 4124 R N -0.152 120.286 120.500 -0.103 0.000 2.066 4124 R HA -0.097 4.240 4.340 -0.004 0.000 0.232 4124 R C 2.396 178.699 176.300 0.005 0.000 1.131 4124 R CA 1.665 57.736 56.100 -0.050 0.000 0.955 4124 R CB -0.404 29.841 30.300 -0.092 0.000 0.851 4124 R HN 0.539 nan 8.270 nan 0.000 0.432 4125 H N 0.813 119.798 119.070 -0.142 0.000 2.290 4125 H HA -0.098 4.455 4.556 -0.005 0.000 0.298 4125 H C 1.855 177.267 175.328 0.139 0.000 1.087 4125 H CA 2.114 58.166 56.048 0.007 0.000 1.291 4125 H CB -0.244 29.512 29.762 -0.011 0.000 1.369 4125 H HN 0.102 nan 8.280 nan 0.000 0.492 4126 I N 0.597 121.267 120.570 0.166 0.000 2.623 4126 I HA -0.263 3.904 4.170 -0.004 0.000 0.261 4126 I C 1.958 178.143 176.117 0.115 0.000 1.204 4126 I CA 1.190 62.599 61.300 0.182 0.000 1.444 4126 I CB -0.267 37.809 38.000 0.126 0.000 1.094 4126 I HN 0.341 nan 8.210 nan 0.000 0.451 4127 R N 0.107 120.636 120.500 0.048 0.000 2.323 4127 R HA 0.031 4.369 4.340 -0.004 0.000 0.198 4127 R C 1.989 178.285 176.300 -0.008 0.000 0.988 4127 R CA 0.673 56.797 56.100 0.039 0.000 1.041 4127 R CB -0.131 30.205 30.300 0.060 0.000 0.926 4127 R HN 0.402 nan 8.270 nan 0.000 0.476 4128 I N -0.148 120.365 120.570 -0.095 0.000 2.617 4128 I HA -0.190 3.977 4.170 -0.004 0.000 0.256 4128 I C 1.898 177.863 176.117 -0.254 0.000 1.167 4128 I CA 1.007 62.172 61.300 -0.225 0.000 1.469 4128 I CB 0.032 37.769 38.000 -0.438 0.000 1.098 4128 I HN 0.229 nan 8.210 nan 0.000 0.436 4129 H N -1.142 117.868 119.070 -0.100 0.000 2.547 4129 H HA 0.067 4.621 4.556 -0.003 0.000 0.272 4129 H C 2.139 177.453 175.328 -0.024 0.000 0.971 4129 H CA 1.630 57.649 56.048 -0.049 0.000 1.245 4129 H CB 0.120 29.865 29.762 -0.029 0.000 1.440 4129 H HN 0.380 nan 8.280 nan 0.000 0.540 4130 T N -2.857 111.755 114.554 0.097 0.000 3.051 4130 T HA 0.194 4.541 4.350 -0.004 0.000 0.255 4130 T C 1.859 176.574 174.700 0.024 0.000 1.085 4130 T CA 0.674 62.806 62.100 0.054 0.000 1.109 4130 T CB 0.146 69.040 68.868 0.043 0.000 0.921 4130 T HN 0.428 nan 8.240 nan 0.000 0.488 4131 G N 1.539 110.345 108.800 0.010 0.000 2.155 4131 G HA2 -0.267 3.690 3.960 -0.004 0.000 0.257 4131 G HA3 -0.267 3.690 3.960 -0.004 0.000 0.257 4131 G C -0.126 174.776 174.900 0.003 0.000 0.983 4131 G CA 0.202 45.300 45.100 -0.003 0.000 0.676 4131 G HN 0.684 nan 8.290 nan 0.000 0.528 4132 Q N -0.302 119.507 119.800 0.015 0.000 2.368 4132 Q HA 0.565 4.902 4.340 -0.004 0.000 0.237 4132 Q C 0.193 176.218 176.000 0.041 0.000 0.987 4132 Q CA 0.178 55.992 55.803 0.017 0.000 0.896 4132 Q CB 0.656 29.404 28.738 0.016 0.000 1.241 4132 Q HN 0.290 nan 8.270 nan 0.000 0.485 4133 K N 2.065 122.487 120.400 0.038 0.000 2.814 4133 K HA 0.211 4.528 4.320 -0.004 0.000 0.205 4133 K C -2.338 174.298 176.600 0.059 0.000 1.093 4133 K CA -1.348 54.994 56.287 0.092 0.000 1.035 4133 K CB 1.570 34.094 32.500 0.041 0.000 1.220 4133 K HN 0.313 nan 8.250 nan 0.000 0.576 4134 P HA -0.038 nan 4.420 nan 0.000 0.239 4134 P C -0.521 176.447 177.300 -0.553 0.000 1.184 4134 P CA 0.595 63.501 63.100 -0.323 0.000 0.760 4134 P CB 0.036 31.435 31.700 -0.502 0.000 0.884 4135 F N 0.138 120.139 119.950 0.085 0.000 2.427 4135 F HA 0.473 4.998 4.527 -0.003 0.000 0.348 4135 F C 0.693 176.602 175.800 0.182 0.000 1.125 4135 F CA -0.956 57.112 58.000 0.114 0.000 0.989 4135 F CB 1.396 40.463 39.000 0.112 0.000 1.165 4135 F HN -0.259 nan 8.300 nan 0.000 0.442 4136 Q N 2.483 122.430 119.800 0.246 0.000 2.348 4136 Q HA 0.577 4.914 4.340 -0.004 0.000 0.271 4136 Q C -1.292 174.842 176.000 0.223 0.000 1.067 4136 Q CA -0.839 55.093 55.803 0.215 0.000 0.839 4136 Q CB 2.287 31.085 28.738 0.099 0.000 1.354 4136 Q HN 0.853 nan 8.270 nan 0.000 0.447 4137 C N 3.835 123.280 119.300 0.243 0.000 2.285 4137 C HA 0.442 4.900 4.460 -0.004 0.000 0.335 4137 C C 1.105 176.178 174.990 0.138 0.000 1.267 4137 C CA -0.488 58.672 59.018 0.237 0.000 1.762 4137 C CB -0.231 27.737 27.740 0.379 0.000 2.365 4137 C HN 1.086 nan 8.230 nan 0.000 0.527 4138 R N 3.728 124.282 120.500 0.090 0.000 2.120 4138 R HA -0.036 4.301 4.340 -0.004 0.000 0.234 4138 R C 1.618 177.921 176.300 0.005 0.000 1.123 4138 R CA 1.575 57.699 56.100 0.040 0.000 0.975 4138 R CB -0.180 30.135 30.300 0.024 0.000 0.866 4138 R HN 0.784 nan 8.270 nan 0.000 0.446 4139 I N 0.173 120.721 120.570 -0.036 0.000 2.163 4139 I HA -0.262 3.906 4.170 -0.004 0.000 0.240 4139 I C 2.093 178.162 176.117 -0.080 0.000 1.081 4139 I CA 1.373 62.580 61.300 -0.154 0.000 1.353 4139 I CB -0.256 37.442 38.000 -0.504 0.000 1.054 4139 I HN 0.383 nan 8.210 nan 0.000 0.407 4140 C N -1.419 117.903 119.300 0.037 0.000 3.230 4140 C HA 0.375 4.832 4.460 -0.004 0.000 0.300 4140 C C 1.308 176.356 174.990 0.096 0.000 1.292 4140 C CA -0.537 58.549 59.018 0.113 0.000 1.707 4140 C CB 0.857 28.760 27.740 0.271 0.000 2.181 4140 C HN 0.609 nan 8.230 nan 0.000 0.655 4141 M N -0.534 119.122 119.600 0.094 0.000 2.976 4141 M HA -0.136 4.341 4.480 -0.004 0.000 0.209 4141 M C 0.048 176.371 176.300 0.038 0.000 0.579 4141 M CA 1.036 56.373 55.300 0.061 0.000 0.783 4141 M CB -2.599 30.020 32.600 0.032 0.000 2.807 4141 M HN 0.682 nan 8.290 nan 0.000 0.362 4142 R N 1.286 121.815 120.500 0.048 0.000 2.641 4142 R HA 0.383 4.721 4.340 -0.004 0.000 0.269 4142 R C 0.648 176.860 176.300 -0.146 0.000 1.074 4142 R CA -0.138 55.897 56.100 -0.108 0.000 1.133 4142 R CB 0.686 30.866 30.300 -0.199 0.000 1.029 4142 R HN 0.280 nan 8.270 nan 0.000 0.488 4143 N N 1.613 120.113 118.700 -0.334 0.000 2.370 4143 N HA 0.404 5.141 4.740 -0.004 0.000 0.303 4143 N C -1.203 173.984 175.510 -0.537 0.000 1.103 4143 N CA -0.225 52.697 53.050 -0.214 0.000 0.848 4143 N CB 1.484 39.911 38.487 -0.100 0.000 1.235 4143 N HN 0.200 nan 8.380 nan 0.000 0.496 4144 F N -0.583 119.418 119.950 0.084 0.000 2.603 4144 F HA 0.217 4.739 4.527 -0.010 0.000 0.317 4144 F C 1.474 177.395 175.800 0.201 0.000 1.066 4144 F CA -0.794 57.270 58.000 0.107 0.000 0.941 4144 F CB 1.626 40.678 39.000 0.087 0.000 1.291 4144 F HN 0.436 nan 8.300 nan 0.000 0.472 4145 S N 0.102 116.000 115.700 0.329 0.000 2.501 4145 S HA 0.311 4.778 4.470 -0.004 0.000 0.220 4145 S C 0.507 175.247 174.600 0.234 0.000 0.997 4145 S CA 0.057 58.419 58.200 0.270 0.000 0.919 4145 S CB 0.037 63.332 63.200 0.158 0.000 0.778 4145 S HN 0.612 nan 8.310 nan 0.000 0.523 4146 R N -0.021 120.524 120.500 0.074 0.000 2.686 4146 R HA 0.504 4.841 4.340 -0.004 0.000 0.283 4146 R C 0.501 176.327 176.300 -0.789 0.000 0.978 4146 R CA -0.183 55.699 56.100 -0.363 0.000 0.897 4146 R CB 1.646 31.750 30.300 -0.328 0.000 1.192 4146 R HN 0.102 nan 8.270 nan 0.000 0.457 4147 S N 0.914 115.814 115.700 -1.333 0.000 2.368 4147 S HA -0.148 4.319 4.470 -0.004 0.000 0.224 4147 S C 1.273 175.547 174.600 -0.545 0.000 1.029 4147 S CA 1.952 59.475 58.200 -1.130 0.000 0.988 4147 S CB -0.021 62.638 63.200 -0.900 0.000 0.838 4147 S HN 0.767 nan 8.310 nan 0.000 0.462 4148 D N 0.062 120.163 120.400 -0.498 0.000 2.218 4148 D HA -0.158 4.479 4.640 -0.004 0.000 0.204 4148 D C 1.392 177.517 176.300 -0.291 0.000 0.976 4148 D CA 1.201 54.984 54.000 -0.362 0.000 0.853 4148 D CB -0.855 39.733 40.800 -0.353 0.000 0.939 4148 D HN 0.471 nan 8.370 nan 0.000 0.481 4149 H N -0.246 118.675 119.070 -0.249 0.000 2.470 4149 H HA 0.115 4.671 4.556 0.001 0.000 0.289 4149 H C 2.084 177.098 175.328 -0.523 0.000 1.033 4149 H CA 0.480 56.377 56.048 -0.252 0.000 1.331 4149 H CB -0.224 29.473 29.762 -0.109 0.000 1.414 4149 H HN 0.194 nan 8.280 nan 0.000 0.545 4150 L N 0.474 121.371 121.223 -0.543 0.000 2.109 4150 L HA -0.080 4.257 4.340 -0.004 0.000 0.207 4150 L C 2.077 178.774 176.870 -0.289 0.000 1.086 4150 L CA 1.472 55.883 54.840 -0.714 0.000 0.760 4150 L CB -0.643 41.187 42.059 -0.381 0.000 0.910 4150 L HN 0.047 nan 8.230 nan 0.000 0.437 4151 T N -0.734 113.701 114.554 -0.198 0.000 2.684 4151 T HA -0.188 4.159 4.350 -0.004 0.000 0.267 4151 T C 1.711 176.365 174.700 -0.076 0.000 1.036 4151 T CA 2.103 64.141 62.100 -0.104 0.000 1.148 4151 T CB -0.555 68.253 68.868 -0.100 0.000 0.863 4151 T HN 0.468 nan 8.240 nan 0.000 0.436 4152 T N 0.609 115.116 114.554 -0.077 0.000 2.708 4152 T HA -0.154 4.193 4.350 -0.004 0.000 0.266 4152 T C 1.761 176.428 174.700 -0.054 0.000 1.037 4152 T CA 1.810 63.884 62.100 -0.044 0.000 1.146 4152 T CB -0.527 68.339 68.868 -0.003 0.000 0.865 4152 T HN 0.635 nan 8.240 nan 0.000 0.435 4153 H N 1.231 120.194 119.070 -0.178 0.000 2.290 4153 H HA -0.049 4.503 4.556 -0.007 0.000 0.298 4153 H C 2.135 177.405 175.328 -0.096 0.000 1.087 4153 H CA 1.568 57.525 56.048 -0.152 0.000 1.291 4153 H CB -0.496 29.108 29.762 -0.264 0.000 1.369 4153 H HN 0.136 nan 8.280 nan 0.000 0.492 4154 I N 1.150 121.707 120.570 -0.022 0.000 2.181 4154 I HA -0.321 3.846 4.170 -0.004 0.000 0.247 4154 I C 2.123 178.230 176.117 -0.017 0.000 1.081 4154 I CA 1.812 63.157 61.300 0.074 0.000 1.340 4154 I CB -0.812 37.243 38.000 0.093 0.000 1.036 4154 I HN 0.471 nan 8.210 nan 0.000 0.417 4155 R N 0.014 120.470 120.500 -0.074 0.000 2.285 4155 R HA -0.088 4.250 4.340 -0.004 0.000 0.213 4155 R C 1.914 178.146 176.300 -0.113 0.000 1.068 4155 R CA 1.437 57.498 56.100 -0.064 0.000 1.004 4155 R CB -0.521 29.748 30.300 -0.051 0.000 0.873 4155 R HN 0.542 nan 8.270 nan 0.000 0.467 4156 T N -2.430 111.974 114.554 -0.250 0.000 3.113 4156 T HA -0.020 4.327 4.350 -0.004 0.000 0.256 4156 T C 1.431 175.961 174.700 -0.284 0.000 1.131 4156 T CA 0.566 62.496 62.100 -0.283 0.000 1.074 4156 T CB -0.083 68.555 68.868 -0.383 0.000 0.944 4156 T HN 0.251 nan 8.240 nan 0.000 0.516 4157 H N 2.159 121.148 119.070 -0.134 0.000 2.448 4157 H HA 0.111 4.668 4.556 0.001 0.000 0.292 4157 H C 1.804 177.105 175.328 -0.046 0.000 1.035 4157 H CA 1.393 57.392 56.048 -0.083 0.000 1.349 4157 H CB -0.545 29.175 29.762 -0.070 0.000 1.425 4157 H HN 0.623 nan 8.280 nan 0.000 0.539 4158 T N 0.000 114.596 114.554 0.070 0.000 3.816 4158 T HA 0.000 4.347 4.350 -0.004 0.000 0.228 4158 T CA 0.000 62.122 62.100 0.036 0.000 1.349 4158 T CB 0.000 68.877 68.868 0.016 0.000 0.612 4158 T HN 0.000 nan 8.240 nan 0.000 0.658